Gaussian 09 GINC-KIMIK2124 CBGUSER 000032965 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s5;s6;s7;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9319.inp" -scrdir="/scratch/" chk=000032965.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032965 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 16 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 15.9949146 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 0 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 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 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 3 4 6 5 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 1.2369 1.3273 1.443 1.4751 1.5264 1.0991 1.1005 1.5308 1.0972 1.0981 1.5252 1.0987 1.0991 1.5209 1.0961 1.096 1.5225 1.0969 1.0964 1.0948 1.0944 1.0946 1.0948 1.0943 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 2 2 2 5 5 11 4 4 4 7 7 13 2 2 2 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 2 2 2 3 4 4 4 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 4 6 6 2 5 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.0995 110.7755 110.4197 110.8637 110.7726 112.4722 111.0218 110.817 106.4822 104.968 112.6698 110.104 109.3303 108.8692 108.976 106.7085 110.7305 110.6739 111.7652 107.0024 110.4374 106.0254 111.4084 109.8608 109.7603 109.0532 109.3858 107.277 112.8151 108.4203 111.1174 108.4164 109.5049 106.3158 110.9866 110.2442 111.0265 108.0831 108.3171 108.0773 111.0665 111.6903 109.9942 108.4006 107.9155 107.6337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 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 1 1 5 11 12 5 11 12 8 15 16 8 15 16 7 13 14 7 13 14 7 13 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -83.8557 150.0031 141.1305 -94.2427 23.0409 -92.5458 32.081 149.3647 -78.7843 162.7266 44.7977 152.5078 34.0187 -83.9102 -178.0904 60.1664 -56.7601 56.348 -65.3952 177.6783 -57.271 -179.0142 64.0594 177.3029 56.3431 -61.3862 -60.2571 178.7831 61.0538 55.7712 -65.1886 177.082 -61.8564 178.0543 61.5638 58.8388 -61.2504 -177.7409 173.8009 53.7116 -62.7789 60.1277 179.8509 -60.4076 -178.4413 -58.7181 61.0234 -61.4011 58.3221 178.0636 -56.0172 65.1312 -175.4198 64.0744 -174.7772 -55.3283 179.6732 -59.1784 60.2705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4081 LenP2D= 14029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.04D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00213 0.00245 0.00340 0.00375 0.00447 0.00675 0.00895 0.03456 0.03575 0.03684 0.03957 0.04272 0.04451 0.04829 0.04882 0.04916 0.05085 0.05548 0.05586 0.05606 0.05694 0.05728 0.08184 0.08360 0.08642 0.09476 0.10217 0.12119 0.12199 0.12319 0.12759 0.13092 0.15842 0.15970 0.15987 0.16006 0.16049 0.16196 0.19859 0.20327 0.22257 0.22374 0.23897 0.24513 0.26503 0.29502 0.30036 0.30333 0.30487 0.31241 0.32462 0.33492 0.33766 0.33824 0.33948 0.33983 0.34053 0.34118 0.34133 0.34175 0.34241 0.34261 0.34284 0.34309 0.34436 0.34987 0.36314 0.39250 0.40972 0.54333 0.78436 RFO step: Lambda=-4.26441372D-09. 1 2 0.00072487 0.00000022 0.00000014 0.00000007 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 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 D53 D54 D55 D56 D57 D58 D59 2.44442 2.60490 2.79855 2.80251 2.92428 2.09031 2.08986 2.92110 2.09584 2.09070 2.91529 2.09484 2.09853 2.91727 2.09484 2.09676 2.91579 2.09408 2.08598 2.09063 2.08865 2.08977 2.09155 2.08478 2.08792 2.12899 2.05520 2.09794 1.99650 1.97091 1.88201 1.86851 1.92893 1.90937 1.90209 1.94946 1.91600 1.89825 1.91220 1.91593 1.87028 2.00362 1.86845 1.89032 1.91147 1.91572 1.86920 1.96410 1.90469 1.91065 1.91130 1.91202 1.85804 1.99073 1.85702 1.91220 1.91359 1.91588 1.86992 1.93951 1.94322 1.93637 1.88135 1.87933 1.88138 1.94324 1.93495 1.92902 1.89287 1.88067 1.88098 -0.02027 -3.11266 1.57082 -2.57607 -0.53167 -1.62116 0.51513 2.55954 -0.33326 -2.45882 1.81416 2.85662 0.73107 -1.27914 3.12894 1.00426 -1.03696 1.01913 -1.10555 3.13642 -1.07527 3.08324 1.04202 3.13580 1.01037 -1.01682 -1.02051 3.13724 1.11005 1.02879 -1.09664 -3.12383 -1.13787 3.03337 1.01745 0.96412 -1.14782 3.11944 3.01157 0.89963 -1.11630 1.04626 -3.13947 -1.04408 -3.11525 -1.01779 1.07760 -1.08353 1.01394 3.10932 -0.96671 1.14228 -3.05631 1.11347 -3.06072 -0.97612 -3.12004 -1.01105 1.07355 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 0.00045 0.00045 0.00046 0.00045 0.00044 0.00045 0.00012 0.00011 0.00011 0.00011 0.00010 0.00010 0.00014 0.00013 0.00013 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00008 0.00008 0.00008 0.00012 0.00011 0.00002 0.00005 0.00005 -0.00010 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 0.00015 0.00016 0.00015 0.00010 0.00010 0.00009 0.00011 0.00012 0.00011 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00007 -0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00006 0.00007 0.00014 0.00011 0.00009 0.00001 -0.00002 -0.00003 0.00030 0.00024 0.00029 0.00042 0.00036 0.00041 -0.00025 -0.00022 -0.00022 -0.00023 -0.00020 -0.00020 -0.00024 -0.00021 -0.00021 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00013 -0.00011 -0.00006 -0.00010 -0.00008 -0.00003 -0.00009 -0.00007 -0.00002 0.00038 0.00039 0.00038 0.00042 0.00042 0.00041 0.00041 0.00042 0.00041 -0.00005 -0.00003 -0.00004 -0.00007 -0.00005 -0.00005 -0.00013 -0.00011 -0.00012 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00009 -0.00007 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00011 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00007 -0.00007 0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00011 0.00007 0.00005 0.00003 -0.00005 -0.00007 -0.00009 0.00075 0.00069 0.00075 0.00087 0.00080 0.00086 -0.00012 -0.00010 -0.00010 -0.00012 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00009 -0.00003 0.00002 -0.00002 0.00004 0.00008 -0.00007 -0.00001 0.00003 0.00028 0.00029 0.00028 0.00030 0.00031 0.00030 0.00030 0.00031 0.00030 0.00010 0.00013 0.00011 0.00003 0.00005 0.00004 -0.00002 0.00000 -0.00001 2.44441 2.60494 2.79853 2.80253 2.92428 2.09032 2.08986 2.92111 2.09584 2.09069 2.91530 2.09484 2.09854 2.91727 2.09484 2.09676 2.91578 2.09408 2.08598 2.09062 2.08865 2.08977 2.09155 2.08476 2.08792 2.12897 2.05529 2.09787 1.99651 1.97093 1.88201 1.86851 1.92891 1.90940 1.90207 1.94946 1.91599 1.89827 1.91219 1.91593 1.87027 2.00373 1.86845 1.89027 1.91147 1.91568 1.86917 1.96411 1.90470 1.91063 1.91130 1.91201 1.85804 1.99080 1.85695 1.91225 1.91355 1.91589 1.86990 1.93951 1.94322 1.93637 1.88135 1.87933 1.88138 1.94325 1.93495 1.92899 1.89289 1.88067 1.88098 -0.02029 -3.11255 1.57089 -2.57602 -0.53164 -1.62121 0.51506 2.55944 -0.33251 -2.45813 1.81491 2.85749 0.73187 -1.27828 3.12882 1.00416 -1.03706 1.01901 -1.10565 3.13632 -1.07536 3.08316 1.04194 3.13582 1.01037 -1.01682 -1.02051 3.13722 1.11003 1.02878 -1.09667 -3.12386 -1.13796 3.03334 1.01746 0.96410 -1.14778 3.11952 3.01149 0.89961 -1.11627 1.04654 -3.13918 -1.04380 -3.11495 -1.01748 1.07790 -1.08323 1.01424 3.10962 -0.96661 1.14241 -3.05620 1.11350 -3.06067 -0.97609 -3.12006 -1.01104 1.07354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003119 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296922e-08 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 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 3 4 6 5 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 1.2935 1.3785 1.4809 1.483 1.5475 1.1061 1.1059 1.5458 1.1091 1.1063 1.5427 1.1085 1.1105 1.5438 1.1085 1.1096 1.543 1.1081 1.1039 1.1063 1.1053 1.1059 1.1068 1.1032 1.1049 -DE/DX = 0.0|-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 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 3 3 4 1 2 2 2 5 5 11 4 4 4 7 7 13 2 2 2 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 2 2 2 3 4 4 4 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 4 6 6 2 5 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 121.9824 117.7543 120.203 114.3913 112.9246 107.8314 107.0578 110.5198 109.399 108.9817 111.6957 109.7786 108.7616 109.5609 109.7744 107.159 114.7988 107.0544 108.3075 109.5194 109.7625 107.0972 112.5349 109.1309 109.4719 109.5093 109.5508 106.4581 114.0602 106.3994 109.5613 109.6407 109.772 107.1388 111.1256 111.3384 110.946 107.7933 107.6779 107.7951 111.3395 110.8646 110.5246 108.4536 107.7545 107.7723 -DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 4 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 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 1 1 5 11 12 5 11 12 8 15 16 8 15 16 7 13 14 7 13 14 7 13 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -1.1615 -178.3421 90.0011 -147.5982 -30.4623 -92.8858 29.5148 146.6507 -19.0945 -140.8798 103.9437 163.6725 41.8873 -73.2893 179.2752 57.5399 -59.4133 58.392 -63.3434 179.7034 -61.6083 176.6564 59.7032 179.668 57.8897 -58.2597 -58.4712 179.7506 63.6011 58.9453 -62.8329 -178.9824 -65.1954 173.7994 58.2955 55.2399 -65.7654 178.7307 172.55 51.5447 -63.9592 59.9461 -179.8781 -59.8212 -178.4907 -58.3149 61.742 -62.0816 58.0942 178.1511 -55.3886 65.4481 -175.1134 63.797 -175.3663 -55.9278 -178.7654 -57.9287 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s5;s6;s7;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.112119 0.000000 1.236896 1.327304 0.000000 2.895579 1.443046 2.338606 0.000000 3.818773 2.444288 3.555552 1.526368 0.000000 3.353793 1.475091 2.307940 2.396581 3.219974 0.000000 4.996795 3.812183 4.790257 2.544487 1.530834 4.542771 0.000000 3.810145 2.468755 3.010844 3.691680 4.227468 1.525171 5.681996 0.000000 6.090372 4.964157 6.017407 3.888999 2.521133 5.623567 1.520861 6.542082 0.000000 4.210465 3.000610 3.771069 4.057870 4.057456 2.538698 5.533203 1.522507 6.068063 0.000000 3.730564 2.121994 2.922885 1.099092 2.174903 2.493446 2.779818 3.981987 4.208962 4.581121 0.000000 2.681145 2.105398 2.447764 1.100458 2.119890 3.308157 2.719402 4.551600 4.112521 4.930245 1.744646 0.000000 4.422594 2.707855 3.994922 2.164460 1.097183 2.994574 2.152593 3.828017 2.753486 3.511590 2.549210 3.042808 0.000000 3.533904 2.670069 3.612416 2.155256 1.098061 3.683638 2.154619 4.406872 2.719819 3.975168 3.075176 2.465693 1.761335 0.000000 4.208660 2.127798 3.237262 2.486214 2.920910 1.098740 4.096451 2.124478 5.062128 2.735979 2.362387 3.553612 2.404320 3.586687 0.000000 3.726019 2.141520 2.514529 2.875987 3.985888 1.099055 5.140117 2.169033 6.360629 3.485742 2.638534 3.630856 3.859162 4.563108 1.755530 0.000000 4.862667 4.093153 4.819642 2.764921 2.164521 5.058272 1.096144 6.254414 2.145455 6.198077 3.069811 2.481736 3.062655 2.520232 4.800768 5.560849 0.000000 5.562891 4.136392 5.138879 2.802627 2.163163 4.596673 1.096040 5.864780 2.149633 5.899639 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-0.00036 -0.00048 0.00096 -0.00005 0.00081 -0.00047 0.00008 0.00358 -0.00153 0.00526 -0.00192 -0.00589 0.00060 0.01110 0.00810 -0.02177 0.00229 -0.01907 -0.00444 0.00887 -0.04006 -0.02198 0.03476 0.04915 0.01333 0.02313 0.07241 -0.02509 -0.05683 -0.09148 0.07582 -0.02227 0.04262 -0.08479 -0.08558 0.03508 0.00704 -0.02140 -0.04356 -0.03125 -0.33956 -0.51848 -0.03113 -0.34689 0.30099 0.00697 0.17702 0.77840 0.08295 0.09919 0.26337 -0.21908 0.05886 -0.22113 0.26454 0.07311 0.26777 1.92247 -0.09429 -0.27428 0.19972 0.17531 0.01671 0.11387 0.04808 -0.20789 -0.07863 0.25118 0.18030 0.11397 0.25523 0.06380 0.31265 0.00808 -0.77107 0.54746 0.68532 0.08545 0.07169 -0.74923 0.77942 -0.60348 -0.47558 0.44229 -0.57842 -0.25873 0.23588 0.19525 -0.30461 -0.58830 -0.34751 -0.13503 -0.46235 -0.03032 0.19903 -0.22919 -0.97977 -0.07738 0.80909 -0.17923 0.17841 -0.58706 0.26306 -0.02091 -0.78212 -0.41139 -0.86964 1.73916 0.29931 0.85332 -0.82367 -1.07672 0.70326 -0.06096 0.03097 -0.59212 0.45608 -0.17363 0.40909 -0.11388 -0.03327 -0.09566 0.05623 0.06547 -0.00580 0.10478 -0.01190 0.01568 0.01020 -0.01611 1 O 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 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 1 O 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 1.13267 0.85892 0.99004 0.90893 1.15218 1.19837 0.96853 0.40722 0.37109 0.21763 1.15937 0.83061 0.85675 0.69454 0.94229 0.94812 1.15949 0.04504 0.04581 0.33728 1.16025 0.82973 0.95027 0.85494 0.98746 0.81520 0.96000 0.21522 0.09733 0.09390 1.17426 0.81418 0.73554 0.62197 0.78489 0.95340 0.92761 0.02448 0.21867 0.18182 1.17427 0.81420 0.72852 0.58692 0.86521 0.90024 0.91001 0.04297 0.14599 0.15865 1.17430 0.81413 0.73750 0.61227 0.91019 0.86034 0.88213 0.12280 0.13643 0.14865 1.17425 0.81428 0.72494 0.59211 0.86409 0.90834 0.90554 0.06279 0.15744 0.15527 1.17425 0.81424 0.72716 0.59627 0.88980 0.90538 0.88491 0.14683 0.15104 0.09484 1.17422 0.81434 0.72687 0.67138 0.90613 0.90738 0.91027 0.18801 0.19444 0.20026 1.17421 0.81438 0.72676 0.66838 0.91598 0.91253 0.89668 0.19191 0.20349 0.16676 0.51814 0.26170 0.51464 0.24845 0.51893 0.28988 0.51486 0.26478 0.51710 0.27468 0.51511 0.23579 0.51881 0.28063 0.51927 0.28366 0.51791 0.27900 0.51644 0.25602 0.51538 0.27289 0.51565 0.26411 0.51491 0.26837 0.51561 0.28786 0.51253 0.24572 0.51540 0.26589 -1.8822 2.6482 -2.2304 3.9409 -63.1190 -67.7592 -63.2995 6.8831 -1.2658 1.8218 1.6069 -3.0333 1.4264 6.8831 -1.2658 1.8218 16.9194 -8.1642 -2.8669 -5.1425 2.4588 -0.6620 5.1133 -3.1083 -7.8683 2.7408 -1922.4789 -690.5693 -265.7245 13.1529 18.6374 8.2875 -4.6173 0.5878 -13.8125 -450.2969 -367.1321 -167.7787 -6.9456 -3.5814 0.6298 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 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s5;s6;s7;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246341 0.000000 1.293532 1.378451 0.000000 2.698265 1.480929 2.501152 0.000000 3.377796 2.524502 3.363919 1.547465 0.000000 3.602522 1.483027 2.450197 2.569483 3.444639 0.000000 4.502328 3.886918 4.727575 2.559815 1.545781 4.780751 0.000000 4.096503 2.549221 2.811516 3.912262 4.606969 1.542706 6.069600 0.000000 5.569332 5.093173 5.837137 3.942352 2.569377 5.900760 1.543754 7.037372 0.000000 4.304290 3.164063 3.193720 4.416299 4.635381 2.588746 6.158662 1.542968 6.835067 0.000000 3.679380 2.102367 3.325083 1.106144 2.195045 2.643001 2.803516 4.161619 4.246905 4.900108 0.000000 2.324915 2.092133 2.604279 1.105908 2.180485 3.396184 2.812032 4.631806 4.241861 5.167277 1.800661 0.000000 4.077342 2.769410 3.759235 2.187738 1.109071 3.229354 2.183451 4.290505 2.803682 4.182759 2.555520 3.097639 0.000000 2.933366 2.766737 3.158227 2.172544 1.106349 3.872904 2.184173 4.765293 2.809660 4.532774 3.096757 2.497739 1.782708 0.000000 4.284301 2.095838 3.258834 2.694481 3.159358 1.108541 4.403213 2.179821 5.368210 2.803695 2.604628 3.725005 2.629533 3.747778 0.000000 4.135942 2.113573 3.055966 2.934932 4.088109 1.110493 5.229951 2.184411 6.490662 3.533516 2.656835 3.621823 3.974144 4.662380 1.784905 0.000000 4.311832 4.164833 4.801813 2.778387 2.177490 5.273779 1.108541 6.569315 2.180610 6.740291 3.115255 2.574069 3.094882 2.529605 5.098052 5.637601 0.000000 5.155494 4.165671 5.215222 2.787089 2.182665 4.822059 1.109559 6.235877 2.181904 6.515206 2.573030 3.152393 2.538618 3.098377 4.346460 5.081828 1.776776 0.000000 5.164564 3.453491 3.874066 4.695772 5.393475 2.138507 6.784496 1.108137 7.737111 2.181314 4.729195 5.484370 4.942251 5.680937 2.502962 2.412057 7.360920 6.809895 0.000000 3.857577 2.800946 2.608633 4.262439 5.154605 2.176870 6.614425 1.103855 7.675309 2.179808 4.591463 4.756269 5.039223 5.204200 3.091479 2.540388 6.957932 6.835950 1.779719 0.000000 6.059499 5.263926 6.118447 4.273872 2.837842 5.824075 2.199588 6.882755 1.106313 6.584707 4.479440 4.812610 2.619332 3.176139 5.119574 6.463446 3.108236 2.549785 7.477083 7.646871 0.000000 6.438028 6.023989 6.786635 4.756009 3.532888 6.839616 2.201483 8.050433 1.105267 7.915835 4.928818 4.931981 3.819686 3.823858 6.299329 7.334416 2.527082 2.526832 8.722853 8.676421 1.786858 0.000000 5.355802 5.262794 5.768220 4.266561 2.833917 6.205046 2.196973 7.188648 1.105859 6.811004 4.810696 4.450845 3.165505 2.622883 5.774866 6.910120 2.543511 3.107475 7.985498 7.757153 1.786023 1.786512 0.000000 4.889620 3.501976 3.853775 4.495816 4.430373 2.833086 5.871895 2.201961 6.380347 1.106800 4.887598 5.392317 3.744553 4.426049 2.594575 3.815667 6.603888 6.175184 2.564348 3.108300 5.971186 7.453060 6.418685 0.000000 3.531771 2.923482 2.621927 4.119231 4.233914 2.901498 5.770748 2.193255 6.406269 1.103217 4.824953 4.721243 3.970924 3.895682 3.221947 3.922887 6.243335 6.295195 3.102449 2.517426 6.283132 7.498388 6.233536 1.793071 0.000000 5.108478 4.180639 4.021060 5.491851 5.722460 3.536909 7.247958 2.190192 7.872316 1.104881 5.967866 6.194893 5.256125 5.553716 3.796213 4.354020 7.819752 7.616612 2.500574 2.536063 7.587977 8.961948 7.795588 1.786498 1.783806 0.000000 1.8696282 0.6077862 0.5414146 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4047 LenP2D= 13859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.64D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.035834333885 -460.137918867808 -0.102084533923 -460.135942451930 0.001976415878 -459.853365103727 0.282577348203 -460.307494013426 -0.454128909699 -460.332720050732 -0.025226037306 -460.337326872806 -0.004606822073 -460.337458414932 -0.000131542126 -460.337479325860 -0.000020910928 -460.337479983726 -0.000000657865 -460.337481819303 -0.000001835578 -460.337481965190 -0.000000145886 -460.337481941117 0.000000024073 -460.337481970300 -0.000000029183 -460.337481974026 -0.000000003726 -460.337481974660 -0.000000000634 -460.337481974694 -0.000000000035 -460.337481974697 -0.000000000002 -460.337481975 18 4.589823037909e+02 -2.198519707282e+03 7.161834434294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40516072e-01 1.04187694e+00 -8.77513580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 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 -0.013117446 -0.054018869 0.045040460 -0.027593552 0.070836436 -0.043026944 0.074670240 -0.022791373 -0.013284850 -0.044250878 -0.008822009 0.019303862 -0.006583098 0.000086220 -0.003294831 0.011509798 0.011165891 -0.003953506 0.003721793 0.001280809 0.000718887 0.005039017 0.002726104 -0.001181969 -0.005546427 0.000619682 -0.000628029 0.001553825 0.001613820 0.005193664 0.003437935 0.003922722 -0.007849599 0.003770915 -0.005257187 0.003162028 0.002226497 0.007389026 -0.000539225 0.002940742 -0.001640837 0.004728583 -0.008069337 -0.001460997 0.001855168 0.003306648 -0.007301502 -0.004504819 -0.000835261 -0.008220244 -0.000218094 -0.001104414 0.000075346 -0.008569700 0.003676379 0.003399056 -0.006282755 0.003722630 -0.006205172 0.000566755 0.000642542 0.007306055 -0.000003832 -0.007779805 0.000389114 -0.000301522 0.000216149 -0.000526166 0.007057711 -0.005952898 0.004898854 -0.001250095 -0.003649307 -0.004041503 0.003460155 0.004047310 0.004576726 0.003802498 0.074670240 0.017111613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.395936932019 -460.395944667048 -0.000007735029 -460.395944578145 0.000000088904 -460.395944670740 -0.000000092595 -460.395944735485 -0.000000064745 -460.395944736852 -0.000000001367 -460.395944737241 -0.000000000389 -460.395944737262 -0.000000000021 -460.395944737260 0.000000000002 -460.395944737 9 4.581036902929e+02 -2.176243636745e+03 7.057254314543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 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 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 -18.759954 -14.095008 -14.060122 -9.947943 -9.937934 -9.904017 -9.901594 -9.899490 -9.886166 -9.882855 -1.023422 -0.869960 -0.732847 -0.713139 -0.678330 -0.645035 -0.600701 -0.554310 -0.528458 -0.492501 -0.456370 -0.443231 -0.434116 -0.414695 -0.392832 -0.384427 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0.02194 0.00120 1 O 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 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 1 O 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 1.13271 0.85894 0.98494 0.93115 1.22506 0.97142 1.10576 0.39870 0.30173 0.38707 1.15942 0.83083 0.84790 0.68214 0.96991 1.03471 1.00316 0.13686 0.23608 0.16513 1.16045 0.82966 0.95541 0.85723 1.05373 0.82931 0.81420 0.20652 0.11077 0.13986 1.17430 0.81423 0.73306 0.63838 0.76902 0.94925 0.92194 0.02523 0.19214 0.17421 1.17431 0.81426 0.72782 0.60318 0.85044 0.89381 0.91006 0.03695 0.14717 0.16896 1.17434 0.81425 0.73738 0.61795 0.89813 0.84739 0.88330 0.10261 0.11724 0.14571 1.17430 0.81432 0.72461 0.60684 0.84895 0.90365 0.89886 0.04852 0.16211 0.15267 1.17428 0.81429 0.72533 0.62248 0.87127 0.90889 0.88050 0.14310 0.15040 0.08147 1.17426 0.81438 0.72496 0.68649 0.89264 0.90256 0.90569 0.17981 0.20289 0.20795 1.17425 0.81441 0.72477 0.68455 0.91641 0.90607 0.88361 0.21518 0.20109 0.15677 0.51330 0.27788 0.50488 0.24341 0.51317 0.30148 0.51102 0.26149 0.51309 0.27395 0.51305 0.25316 0.51326 0.28145 0.51388 0.29545 0.51249 0.29408 0.51084 0.25247 0.51088 0.27946 0.51099 0.27035 0.51038 0.27178 0.51064 0.29203 0.50888 0.24609 0.51092 0.27043 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 O 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 -0.297474 -0.066127 0.042849 -0.391776 -0.326957 -0.338296 -0.334834 -0.372021 -0.691623 -0.677113 0.208822 0.251709 0.185346 0.227485 0.212962 0.233787 0.205290 0.190669 0.193435 0.236695 0.209661 0.218659 0.217841 0.197326 0.245033 0.218652 0.00000 -5.15089000e-01 1.11988942e+00 -1.32612205e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3092 2.8465 -3.3707 4.6019 -60.9552 -66.6780 -64.4532 4.4624 -3.3355 3.7511 3.0736 -2.6492 -0.4244 4.4624 -3.3355 3.7511 27.4283 -23.6116 -17.3265 6.0414 -6.7115 -8.4968 7.3824 -4.2101 -13.8288 3.9412 -2123.3493 -601.3403 -318.9032 -109.1648 -6.8119 -130.4911 27.2497 -17.5619 22.1625 -455.1026 -413.0941 -167.6715 7.3741 -9.0808 -37.5346 0 -460.3959447 2.621E-9 3.714E-6 2.2851395,-1.9696414,-0.3154981,3.3177004,-2.4798588,2.7888338 C01 [X(C7H16N2O1)] -0.515089 1.1198894 -1.3261221 @ 0.000002510 -0.000000604 -0.000001021 -0.000011060 0.000003006 -0.000002591 -0.000006801 -0.000013235 0.000014009 0.000006553 0.000001129 0.000004256 0.000000914 -0.000002149 -0.000001831 0.000003712 0.000007546 -0.000001342 -0.000000660 -0.000002062 -0.000000670 0.000003339 -0.000002934 0.000008077 -0.000000588 0.000001585 -0.000004014 -0.000002424 0.000000164 0.000001063 -0.000001331 0.000000694 -0.000002919 0.000002560 0.000000548 -0.000003353 0.000000447 -0.000000215 -0.000000250 -0.000001975 0.000000310 -0.000001921 0.000001147 -0.000000628 0.000001819 0.000003137 0.000001309 -0.000003154 -0.000001875 0.000000479 -0.000005630 0.000002843 0.000003236 -0.000003200 -0.000001917 0.000002165 0.000002106 0.000003015 0.000004495 0.000000014 -0.000001949 -0.000001112 -0.000003375 -0.000000042 -0.000001829 -0.000002380 -0.000000219 0.000000908 -0.000002744 -0.000000136 -0.000000165 0.000003581 0.000001300 0.000001001 0.000001139 -0.000000498 -0.000003644 0.000004332 128.08769999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s5;s6;s7;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000032965 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s5;s6;s7;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12089.inp" -scrdir="/scratch/" chk=000032965-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032965 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 16 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 15.9949146 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 0 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 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| 0.000121 0.000031 0.089855 0.033427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033037e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.0185639983 132 304 132 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 26 26 26 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 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s5;s6;s7;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246341 0.000000 1.293532 1.378452 0.000000 2.698265 1.480930 2.501152 0.000000 3.377796 2.524502 3.363919 1.547466 0.000000 3.602523 1.483027 2.450197 2.569483 3.444640 0.000000 4.502328 3.886918 4.727575 2.559815 1.545781 4.780751 0.000000 4.096503 2.549221 2.811516 3.912262 4.606969 1.542705 6.069600 0.000000 5.569332 5.093173 5.837136 3.942352 2.569376 5.900760 1.543754 7.037372 0.000000 4.304290 3.164063 3.193720 4.416299 4.635381 2.588746 6.158662 1.542968 6.835066 0.000000 3.679380 2.102367 3.325084 1.106144 2.195045 2.643002 2.803515 4.161619 4.246905 4.900108 0.000000 2.324915 2.092134 2.604280 1.105908 2.180484 3.396185 2.812032 4.631806 4.241860 5.167277 1.800661 0.000000 4.077343 2.769409 3.759235 2.187738 1.109071 3.229353 2.183451 4.290505 2.803681 4.182759 2.555519 3.097638 0.000000 2.933366 2.766737 3.158227 2.172545 1.106349 3.872905 2.184173 4.765294 2.809660 4.532774 3.096757 2.497738 1.782709 0.000000 4.284301 2.095837 3.258834 2.694481 3.159358 1.108541 4.403213 2.179821 5.368210 2.803695 2.604628 3.725005 2.629532 3.747778 0.000000 4.135943 2.113574 3.055967 2.934932 4.088110 1.110493 5.229951 2.184410 6.490662 3.533515 2.656836 3.621824 3.974144 4.662381 1.784905 0.000000 4.311832 4.164834 4.801813 2.778387 2.177490 5.273780 1.108541 6.569314 2.180610 6.740291 3.115255 2.574069 3.094882 2.529605 5.098052 5.637601 0.000000 5.155494 4.165671 5.215223 2.787089 2.182665 4.822060 1.109559 6.235877 2.181904 6.515206 2.573029 3.152393 2.538618 3.098377 4.346460 5.081829 1.776776 0.000000 5.164565 3.453490 3.874067 4.695772 5.393475 2.138507 6.784496 1.108138 7.737111 2.181315 4.729195 5.484371 4.942251 5.680938 2.502962 2.412057 7.360920 6.809895 0.000000 3.857577 2.800945 2.608633 4.262438 5.154605 2.176870 6.614424 1.103855 7.675308 2.179807 4.591463 4.756269 5.039222 5.204200 3.091479 2.540388 6.957932 6.835950 1.779720 0.000000 6.059499 5.263926 6.118447 4.273872 2.837842 5.824076 2.199588 6.882755 1.106312 6.584708 4.479440 4.812610 2.619333 3.176139 5.119574 6.463446 3.108236 2.549785 7.477083 7.646871 0.000000 6.438029 6.023990 6.786635 4.756010 3.532888 6.839616 2.201483 8.050433 1.105267 7.915834 4.928818 4.931980 3.819687 3.823857 6.299329 7.334417 2.527082 2.526832 8.722853 8.676421 1.786858 0.000000 5.355802 5.262793 5.768220 4.266562 2.833916 6.205046 2.196973 7.188648 1.105860 6.811004 4.810696 4.450845 3.165505 2.622883 5.774866 6.910121 2.543511 3.107475 7.985498 7.757152 1.786023 1.786513 0.000000 4.889620 3.501976 3.853775 4.495816 4.430373 2.833086 5.871895 2.201962 6.380346 1.106800 4.887598 5.392317 3.744552 4.426049 2.594575 3.815667 6.603887 6.175184 2.564348 3.108300 5.971186 7.453060 6.418684 0.000000 3.531771 2.923482 2.621926 4.119230 4.233914 2.901497 5.770748 2.193255 6.406268 1.103217 4.824953 4.721243 3.970924 3.895682 3.221946 3.922886 6.243334 6.295195 3.102450 2.517426 6.283132 7.498388 6.233536 1.793071 0.000000 5.108478 4.180638 4.021060 5.491851 5.722459 3.536909 7.247957 2.190192 7.872315 1.104881 5.967866 6.194893 5.256125 5.553717 3.796213 4.354020 7.819752 7.616612 2.500574 2.536062 7.587977 8.961948 7.795587 1.786498 1.783806 0.000000 C7H16N2O 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 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,8,5,6,4,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s5;s6;s7;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8696281 0.6077862 0.5414146 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= 4278 NPrTT= 21168 LenC2= 4047 LenP2D= 13859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.64D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.090002778440 -460.157909577673 -0.067906799232 -460.125453363017 0.032456214655 -459.864941709214 0.260511653803 -459.864906275133 0.000035434081 -460.106362178475 -0.241455903342 -460.225855399032 -0.119493220556 -460.367604439208 -0.141749040176 -460.379689563226 -0.012085124018 -460.395844013712 -0.016154450487 -460.395887130059 -0.000043116346 -460.395922411288 -0.000035281229 -460.395923023601 -0.000000612313 -460.395923407491 -0.000000383890 -460.395923426121 -0.000000018630 -460.395923426402 -0.000000000281 -460.395923426607 -0.000000000205 -460.395923426610 -0.000000000003 -460.395923427 18 4.581037570979e+02 -2.176243665211e+03 7.057254206879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714877. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.65D+02 9.58D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.41D+02 3.83D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.87D-01 5.51D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 7.32D-05 7.71D-04. 32 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 4.19D-09 1.41D-05. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 2.58D-13 7.26D-08. 1 vectors produced by pass 6 Test12= 4.54D-15 1.23D-09 XBig12= 1.16D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.940 -1.670 93.530 -0.603 -8.181 84.574 147.209 -5.082 188.188 -1.591 -46.287 153.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT577S Wed May 3 00:15:08 2017 -18.75995 -14.09501 -14.06012 -9.94794 -9.93793 -9.90402 -9.90159 -9.89949 -9.88616 -9.88286 -1.02342 -0.86996 -0.73285 -0.71314 -0.67833 -0.64504 -0.60070 -0.55431 -0.52846 -0.49250 -0.45637 -0.44323 -0.43412 -0.41470 -0.39283 -0.38443 -0.36968 -0.36585 -0.35787 -0.34417 -0.32059 -0.31911 -0.30805 -0.30764 -0.30005 -0.29980 -0.29214 -0.28717 -0.21669 -0.17229 -0.07810 0.06980 0.07827 0.08046 0.08592 0.09884 0.11364 0.11720 0.13122 0.13323 0.13633 0.15422 0.15900 0.16082 0.16847 0.16979 0.17572 0.18723 0.18948 0.19484 0.19952 0.20544 0.22022 0.22646 0.22865 0.25673 0.26199 0.26539 0.27344 0.27875 0.28611 0.29601 0.31396 0.31606 0.33336 0.34540 0.35983 0.38071 0.39347 0.41161 0.42204 0.43036 0.44232 0.46847 0.47929 0.48405 0.51284 0.54702 0.56658 0.60421 0.69441 0.71059 0.72445 0.77622 0.78148 0.82518 0.84671 0.87064 0.90375 0.93819 0.94837 0.97934 0.99232 1.00826 1.02183 1.03889 1.07525 1.08383 1.09274 1.09905 1.10886 1.11936 1.14125 1.16832 1.18514 1.19053 1.24029 1.27985 1.32340 1.41364 1.48596 1.68843 22.46927 22.50545 22.57877 22.59783 22.63771 22.64662 22.66006 31.32041 31.46325 41.51804 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 O 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 -0.297489 -0.066122 0.042832 -0.391661 -0.326970 -0.338324 -0.334776 -0.371920 -0.691610 -0.677168 0.208803 0.251672 0.185318 0.227472 0.212947 0.233796 0.205278 0.190652 0.193417 0.236668 0.209657 0.218653 0.217836 0.197340 0.245038 0.218659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.297489 -0.066122 0.042832 0.068814 0.085820 0.108419 0.061154 0.058165 -0.045463 -0.016131 0.00000 -3.27274742e-01 -1.45325219e+00 1.02909981e+00 1.07939770e+02 -1.66981202e+00 9.35304158e+01 -6.02961038e-01 -8.18064877e+00 8.45738862e+01 -10.6741 -7.3829 0.0005 0.0006 0.0008 11.2613 23.1981 40.7714 73.2831 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 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 22.9966 40.6509 73.2475 96.6355 108.4740 129.9827 178.9216 211.0246 237.2449 257.6381 279.2418 333.2583 341.2257 376.5696 462.1623 525.8460 619.8691 728.5666 758.6131 792.3061 832.5588 870.1018 897.0160 908.7159 922.8426 1005.9359 1016.0617 1070.1670 1083.0965 1096.4924 1105.0574 1113.0318 1174.7678 1200.0291 1245.2828 1249.8997 1264.5720 1280.8614 1291.1416 1320.6123 1328.1718 1343.7401 1351.4439 1356.1492 1376.1971 1390.9845 1393.7797 1442.8433 1463.2364 1466.6744 1472.5825 1475.6576 1478.2355 1481.2518 1486.9413 1488.8410 2953.8399 2966.6891 2975.6741 2977.6967 2982.0650 2996.9206 2999.1604 3009.1512 3013.5254 3044.0692 3059.9883 3068.7039 3074.7430 3076.9901 3079.7387 3096.0917 3.6532 2.9233 1.6527 3.1660 2.3688 2.4617 1.5111 3.3598 1.0902 2.1805 3.0902 3.7199 2.4472 2.7620 3.5298 3.8369 3.1547 1.1177 1.3305 1.2970 3.1209 2.3922 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