Gaussian 09 GINC-KIMIK2035 CBGUSER 000034273 EM64L-G09RevD.01 2-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:9,10,8,6,4,5,7,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s2s5;s6;s8;s2;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-26405.inp" -scrdir="/scratch/" chk=000034273.chk nprocshared=4 mem=7GB #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 000034273 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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 3 7 10 5 6 11 12 7 13 14 8 15 16 17 18 9 19 20 21 22 23 24 25 26 1.237 1.3206 1.4592 1.4694 1.532 1.5304 1.0971 1.0967 1.5283 1.0973 1.0972 1.5295 1.0967 1.0965 1.0987 1.0987 1.5204 1.0962 1.0962 1.0945 1.0946 1.0947 1.0966 1.0975 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 2 2 2 5 5 17 6 6 6 9 9 19 8 8 8 21 21 22 2 2 2 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 7 10 10 2 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.4864 111.538 109.8374 111.0763 113.4179 109.2033 109.7191 109.1496 108.3697 106.7642 113.2742 109.5695 108.8302 110.2909 108.3662 106.2505 111.2003 109.5581 109.432 109.5215 109.8604 107.1806 110.1511 110.9731 112.0506 106.9032 110.4296 106.1434 111.4894 109.8894 109.8564 109.1845 109.0907 107.2285 110.2602 110.9862 111.0031 108.0932 108.0849 108.3079 110.5773 111.3186 112.1522 106.0113 108.339 108.1982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 3 3 3 10 10 10 3 3 3 7 7 7 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 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 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 8 8 8 8 8 8 8 8 8 3 3 7 7 7 7 7 7 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 1 1 5 17 18 5 17 18 24 25 26 24 25 26 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 144.5093 -89.9957 -82.6639 159.1489 40.6893 150.9552 32.7679 -85.6916 172.7118 55.1453 -66.2435 -59.2575 -176.824 61.7871 -178.9235 57.4651 -58.321 -56.9588 179.4298 63.6437 59.7397 -63.8716 -179.6577 -177.0456 -55.8365 61.4046 60.9598 -177.8312 -60.59 -54.955 66.2541 -176.5048 -60.2635 60.4002 175.4429 62.9513 -176.385 -61.3423 178.8713 -60.465 54.5777 -178.7038 60.0982 -57.6465 60.0657 -61.1323 -178.8771 -57.4043 -178.6023 63.6529 -179.9587 -60.2128 60.2948 -58.3511 61.3949 -178.0975 58.5383 178.2842 -61.2081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3994 LenP2D= 13703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.44D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00355 0.00375 0.00386 0.00409 0.00492 0.00628 0.01110 0.03255 0.03320 0.03474 0.03530 0.03555 0.04314 0.04816 0.04829 0.04855 0.04879 0.05547 0.05571 0.05619 0.07331 0.07545 0.08338 0.08423 0.08456 0.08734 0.09904 0.12124 0.12259 0.12284 0.12318 0.13012 0.14607 0.15957 0.16000 0.16001 0.16049 0.16289 0.21293 0.21501 0.21906 0.22128 0.22249 0.23812 0.25136 0.29264 0.29453 0.29503 0.30221 0.30693 0.31874 0.32919 0.33809 0.33870 0.33973 0.33987 0.34021 0.34031 0.34057 0.34076 0.34086 0.34101 0.34188 0.34264 0.34279 0.34297 0.34707 0.36777 0.37996 0.52905 0.76026 RFO step: Lambda=-3.62115330D-08. 1 2 3 0.00134874 0.00000206 0.00000000 0.00000199 0.00000013 0.00000013 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 2.43538 2.61830 2.79780 2.78519 2.91915 2.92102 2.09966 2.09538 2.92399 2.09281 2.09686 2.92137 2.09742 2.09805 2.08987 2.08735 2.91765 2.09601 2.09641 2.08896 2.09071 2.09083 2.08449 2.08527 2.09023 1.99670 2.14757 2.13869 2.01249 1.96634 1.91389 1.91167 1.90611 1.89935 1.86359 2.00661 1.91481 1.90827 1.89025 1.87480 1.86353 1.97565 1.90665 1.90950 1.90623 1.90729 1.85461 1.98959 1.87469 1.87368 1.92572 1.91001 1.88683 1.97055 1.90451 1.90626 1.91155 1.91217 1.85520 1.94618 1.93634 1.93784 1.88113 1.88133 1.87826 1.93035 1.87159 1.93142 1.92188 1.90330 1.90510 3.13529 -0.02868 -1.44582 2.69821 0.67264 1.71802 -0.42114 -2.44671 2.23661 0.14074 -1.93543 -0.92915 -3.02502 1.18199 -3.07382 1.07428 -0.96393 -0.94698 -3.08208 1.16291 1.09273 -1.04236 -3.08057 -3.12330 -0.99518 1.02835 1.02865 -3.12642 -1.10289 -0.99967 1.12845 -3.13120 -1.07849 1.03249 3.10651 1.06978 -3.10243 -1.02840 3.07660 -1.09561 0.97841 3.14045 1.01051 -1.01074 1.01210 -1.11785 -3.13910 -1.00996 -3.13991 1.12203 -3.13805 -1.04102 1.04683 -1.01207 1.08497 -3.11037 1.01646 3.11350 -1.08184 0.00000 0.00006 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 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 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00011 -0.00019 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00004 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00011 0.00007 -0.00004 -0.00005 0.00009 0.00002 -0.00008 0.00008 -0.00006 -0.00001 -0.00002 -0.00004 0.00027 -0.00022 0.00001 -0.00005 0.00001 -0.00008 0.00007 0.00001 0.00004 0.00041 0.00021 0.00007 -0.00043 -0.00013 -0.00014 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00010 -0.00005 0.00015 -0.00012 -0.00020 -0.00023 -0.00011 -0.00008 -0.00016 -0.00003 0.00000 -0.00118 -0.00108 -0.00125 -0.00126 -0.00116 -0.00134 0.00026 -0.00008 -0.00005 0.00019 -0.00015 -0.00013 0.00018 -0.00015 -0.00013 -0.00032 -0.00026 -0.00025 -0.00034 -0.00028 -0.00027 -0.00027 -0.00021 -0.00020 -0.00038 -0.00013 -0.00065 -0.00020 0.00004 -0.00047 -0.00016 0.00008 -0.00043 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00006 -0.00012 -0.00013 -0.00015 -0.00018 -0.00020 -0.00016 -0.00015 -0.00017 -0.00013 -0.00014 -0.00017 -0.00012 -0.00001 0.00012 -0.00016 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00007 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00006 0.00006 -0.00001 0.00005 0.00011 -0.00008 -0.00002 0.00002 -0.00003 -0.00001 -0.00005 0.00000 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00004 0.00008 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00013 -0.00009 -0.00008 -0.00009 0.00000 0.00012 0.00016 0.00008 0.00012 0.00023 0.00025 0.00020 0.00030 0.00033 -0.00179 -0.00170 -0.00175 -0.00187 -0.00178 -0.00183 0.00014 0.00013 0.00011 0.00019 0.00017 0.00016 0.00012 0.00010 0.00009 -0.00018 -0.00018 -0.00018 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00015 -0.00012 -0.00023 -0.00022 -0.00012 -0.00024 -0.00023 -0.00012 -0.00023 -0.00022 0.00003 0.00002 0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00005 -0.00016 -0.00013 -0.00016 -0.00017 -0.00014 -0.00017 -0.00016 -0.00012 -0.00016 0.00006 0.00023 -0.00035 0.00000 0.00002 0.00006 0.00001 0.00002 0.00011 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00006 0.00001 0.00000 -0.00006 0.00005 -0.00007 -0.00006 -0.00003 0.00000 0.00032 -0.00023 0.00001 -0.00003 0.00004 -0.00008 0.00004 0.00000 0.00004 0.00040 0.00015 0.00011 -0.00047 -0.00004 -0.00016 0.00005 -0.00001 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00014 -0.00007 -0.00010 -0.00019 -0.00005 0.00027 0.00004 -0.00012 -0.00011 0.00012 0.00017 0.00005 0.00027 0.00033 -0.00297 -0.00277 -0.00300 -0.00314 -0.00294 -0.00317 0.00040 0.00005 0.00006 0.00038 0.00002 0.00003 0.00030 -0.00005 -0.00004 -0.00050 -0.00044 -0.00042 -0.00052 -0.00045 -0.00044 -0.00043 -0.00037 -0.00035 -0.00049 -0.00037 -0.00087 -0.00032 -0.00020 -0.00070 -0.00028 -0.00015 -0.00065 0.00003 0.00001 0.00003 -0.00003 -0.00005 -0.00004 -0.00010 -0.00012 -0.00010 -0.00034 -0.00033 -0.00032 -0.00032 -0.00031 -0.00030 -0.00030 -0.00029 -0.00028 2.43544 2.61854 2.79745 2.78519 2.91917 2.92107 2.09968 2.09540 2.92410 2.09278 2.09687 2.92137 2.09741 2.09805 2.08992 2.08739 2.91766 2.09601 2.09641 2.08897 2.09071 2.09083 2.08454 2.08525 2.09021 1.99669 2.14752 2.13875 2.01250 1.96640 1.91390 1.91167 1.90605 1.89940 1.86353 2.00655 1.91478 1.90827 1.89057 1.87457 1.86354 1.97563 1.90670 1.90941 1.90627 1.90729 1.85464 1.98999 1.87484 1.87379 1.92525 1.90997 1.88667 1.97060 1.90450 1.90621 1.91155 1.91217 1.85522 1.94617 1.93635 1.93782 1.88114 1.88133 1.87826 1.93049 1.87151 1.93132 1.92169 1.90325 1.90537 3.13533 -0.02879 -1.44593 2.69832 0.67281 1.71807 -0.42086 -2.44638 2.23365 0.13797 -1.93843 -0.93229 -3.02797 1.17882 -3.07341 1.07433 -0.96387 -0.94661 -3.08205 1.16294 1.09303 -1.04241 -3.08061 -3.12381 -0.99563 1.02792 1.02814 -3.12687 -1.10332 -1.00010 1.12808 -3.13155 -1.07898 1.03213 3.10565 1.06946 -3.10262 -1.02911 3.07633 -1.09576 0.97776 3.14048 1.01052 -1.01072 1.01206 -1.11790 -3.13913 -1.01006 -3.14002 1.12193 -3.13839 -1.04134 1.04652 -1.01239 1.08466 -3.11067 1.01616 3.11321 -1.08212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.007843 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 3 7 10 5 6 11 12 7 13 14 8 15 16 17 18 9 19 20 21 22 23 24 25 26 1.2887 1.3855 1.4805 1.4739 1.5447 1.5457 1.1111 1.1088 1.5473 1.1075 1.1096 1.5459 1.1099 1.1102 1.1059 1.1046 1.544 1.1092 1.1094 1.1054 1.1064 1.1064 1.1031 1.1035 1.1061 -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 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 7 1 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 2 2 2 5 5 17 6 6 6 9 9 19 8 8 8 21 21 22 2 2 2 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 7 10 10 2 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.4026 123.0466 122.5378 115.3069 112.6631 109.6579 109.5306 109.2119 108.8249 106.7761 114.9703 109.7105 109.336 108.3033 107.4183 106.7727 113.1966 109.2432 109.4062 109.2189 109.2794 106.2611 113.9952 107.412 107.3539 110.3354 109.4354 108.1072 112.9042 109.1206 109.2209 109.5239 109.5594 106.2953 111.508 110.9438 111.0298 107.781 107.7924 107.6162 110.6007 107.234 110.662 110.1155 109.0512 109.1541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 3 3 3 10 10 10 3 3 3 7 7 7 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 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 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 8 8 8 8 8 8 8 8 3 3 7 7 7 7 7 7 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 1 1 5 17 18 5 17 18 24 25 26 24 25 26 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 179.6391 -1.643 -82.8393 154.5959 38.5393 98.4355 -24.1293 -140.1859 128.1486 8.0638 -110.8917 -53.2364 -173.3212 67.7233 -176.1167 61.5514 -55.229 -54.2581 -176.59 66.6296 62.6089 -59.723 -176.5034 -178.952 -57.0198 58.9199 58.9374 -179.1304 -63.1907 -57.2766 64.6556 -179.4047 -61.7927 59.1574 177.9901 61.294 -177.7559 -58.9232 176.2763 -62.7737 56.059 179.9347 57.8979 -57.9112 57.9888 -64.048 -179.857 -57.8665 -179.9033 64.2876 -179.7969 -59.6458 59.9792 -57.9871 62.164 -178.211 58.2391 178.3903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:9,10,8,6,4,5,7,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s2s5;s6;s8;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109219 0.000000 1.236951 1.320575 0.000000 4.158100 2.982437 3.814201 0.000000 3.794685 2.449787 3.078760 1.532019 0.000000 5.215055 4.401529 5.022541 1.530382 2.559840 0.000000 3.348051 1.459200 2.338924 2.555986 1.528292 3.926295 0.000000 5.978475 5.311027 6.007947 2.524760 3.906758 1.529507 5.080295 0.000000 7.221094 6.711387 7.294642 3.878466 5.080202 2.520892 6.403037 1.520427 0.000000 2.917620 1.469434 2.308232 4.046105 3.688976 5.552203 2.396617 6.277623 7.756515 0.000000 4.826551 3.314818 4.396128 1.097144 2.157902 2.155776 2.773473 2.764596 4.164057 4.038047 0.000000 3.454158 2.649808 3.396423 1.096652 2.164136 2.145352 2.802791 2.704213 4.132402 3.671594 1.760810 0.000000 3.461532 2.732924 2.874796 2.162688 1.097273 2.787163 2.168589 4.187752 5.200134 4.153521 3.065005 2.519035 0.000000 4.832226 3.385573 4.012644 2.153159 1.097222 2.782232 2.143898 4.210193 5.208869 4.484177 2.499157 3.062468 1.755484 0.000000 4.986264 4.567228 4.902419 2.160694 2.773931 1.096721 4.210602 2.159458 2.761798 5.874784 3.062487 2.513286 2.550325 3.082412 0.000000 6.036052 5.001341 5.670170 2.158942 2.815033 1.096533 4.225885 2.163640 2.745875 6.119357 2.485225 3.053213 3.147127 2.590167 1.765117 0.000000 4.199435 2.117534 3.249620 2.764380 2.125822 4.177295 1.098657 5.181885 6.549236 2.471021 2.529165 3.133054 3.047746 2.433394 4.707405 4.352492 0.000000 3.733574 2.130739 2.544993 3.502187 2.171383 4.724976 1.098657 6.006537 7.242353 2.890404 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1.774673 0.000000 3.793541 2.119990 3.246300 3.906555 3.824876 5.423352 2.649520 5.997478 7.507114 1.096564 3.609869 3.620084 4.520813 4.513606 5.938642 5.930276 2.276891 3.322719 5.830147 5.788731 8.051446 7.928504 7.897239 0.000000 2.747909 2.129877 2.580015 4.685617 4.508945 6.131945 3.364298 6.697379 8.175238 1.097508 4.741044 4.081746 4.838639 5.406980 6.386024 6.827691 3.525568 3.865698 6.292220 6.709268 8.705032 8.410971 8.728349 1.752395 0.000000 3.503087 2.139963 2.672727 4.817472 4.174276 6.321658 2.693464 7.179889 8.636323 1.097350 4.788712 4.595807 4.611675 4.812165 6.619016 6.773493 2.722799 2.775803 7.029102 7.147856 9.308035 8.901609 8.995857 1.778721 1.777907 0.000000 2.4999256 0.4783584 0.4532481 -9.89132 -9.88017 -9.88015 -9.87943 -9.87125 -1.09334 -0.90361 -0.73579 -0.70567 -0.68507 -0.65266 -0.59314 -0.54411 -0.51491 -0.50463 -0.47312 -0.44872 -0.43852 -0.42240 -0.39619 -0.39190 -0.37262 -0.37055 -0.36473 -0.35057 -0.34125 -0.33074 -0.32138 -0.29888 -0.28693 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0.00036 -0.00123 -0.00275 0.00099 0.00481 -0.01659 -0.00765 0.03478 0.03807 0.04219 -0.06051 -0.02601 -0.04396 0.06987 0.05745 -0.04037 -0.07483 0.05704 0.00371 0.01252 -0.01901 -0.00255 0.01328 -0.01226 -0.01168 0.02160 0.14903 0.11574 0.07257 -0.32169 -0.78852 0.47975 0.25045 -0.47277 -0.36629 -0.15420 -0.04605 0.46146 1.14980 0.09097 -0.78506 -0.58000 -0.77981 0.76621 0.04826 0.09647 -0.26226 -0.23809 -0.14324 0.29134 -0.36931 0.28552 -0.26814 -0.12606 -0.39647 0.03227 0.36083 0.09977 0.05054 -0.17202 0.15148 0.12765 0.27879 -0.14243 -0.20219 -0.13983 0.40718 0.14130 -0.22378 0.06962 -0.19158 0.18025 0.09411 -0.05626 -0.29316 -0.28433 -0.07664 0.25792 -0.56693 -0.25599 0.05475 0.57942 -0.14782 -0.30555 0.43677 -0.87806 0.91969 0.44397 0.78233 -0.48015 -0.69729 -0.25115 -0.20424 0.00251 -1.68955 -0.37634 0.77734 0.82033 -0.16129 0.30154 0.05973 0.03713 0.11556 0.29377 -0.64455 -0.03749 0.03752 0.03706 0.22298 -0.25044 -0.04217 -0.16824 0.07733 0.04713 -0.01732 -0.00788 0.02407 0.04624 0.02112 -0.01408 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 1.13269 0.85890 0.99249 0.90707 1.05598 1.01126 1.24604 0.36524 0.19973 0.42594 1.15935 0.83069 0.85732 0.67561 1.06508 1.01448 0.97140 0.26273 0.12776 0.07027 1.16023 0.82976 0.94906 0.85336 0.81344 0.88920 1.06366 0.19900 -0.00764 0.20851 1.17426 0.81423 0.72555 0.59949 0.87141 0.92434 0.88103 0.04773 0.18550 0.12808 1.17426 0.81416 0.72554 0.61035 0.85898 0.92254 0.89530 0.05006 0.21224 0.14708 1.17427 0.81422 0.72651 0.59741 0.87299 0.91395 0.88654 0.05895 0.17433 0.13643 1.17428 0.81414 0.73481 0.61964 0.90128 0.82468 0.93154 0.12961 0.10693 0.17909 1.17426 0.81426 0.72631 0.58859 0.87037 0.91699 0.88768 0.05476 0.18635 0.14613 1.17422 0.81433 0.72676 0.66916 0.88541 0.92175 0.91579 0.15052 0.22869 0.21451 1.17423 0.81433 0.73638 0.68649 0.89055 0.96040 0.84952 0.16796 0.23587 0.14484 0.51951 0.30093 0.51572 0.25572 0.51687 0.26072 0.51774 0.27751 0.51834 0.28531 0.51915 0.29349 0.51623 0.27665 0.51490 0.23721 0.51893 0.27558 0.51959 0.28347 0.51621 0.26640 0.51557 0.27110 0.51572 0.27398 0.51354 0.24030 0.51201 0.23171 0.51469 0.25543 -0.3238 -3.4787 1.5689 3.8299 -63.6599 -65.4305 -62.1214 -7.4459 5.8833 0.3323 0.0774 -1.6932 1.6159 -7.4459 5.8833 0.3323 43.4346 -3.9978 -0.6963 -0.8897 -15.3206 19.8513 11.6291 1.6229 -0.1790 2.6595 -2792.8702 -416.2899 -281.1221 7.3109 31.4600 9.1081 0.8969 -4.1722 -6.6535 -543.4109 -500.9866 -108.5576 12.7933 1.8145 6.8304 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:9,10,8,6,4,5,7,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s2s5;s6;s8;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259910 0.000000 1.288748 1.385546 0.000000 4.890848 3.138204 4.020935 0.000000 4.351626 2.539555 3.215557 1.544748 0.000000 6.109790 4.583928 5.265019 1.545736 2.572084 0.000000 3.579067 1.480535 2.409716 2.607385 1.547309 3.974698 0.000000 6.992473 5.575458 6.337213 2.581013 3.957674 1.545922 5.187530 0.000000 8.299979 6.989172 7.635121 3.959331 5.147159 2.575176 6.519558 1.543952 0.000000 2.741289 1.473861 2.513803 3.553080 3.532967 5.046123 2.590669 5.684379 7.195122 0.000000 5.421764 3.434461 4.573174 1.111094 2.185305 2.180396 2.821599 2.816595 4.253036 3.537047 0.000000 4.260961 2.849749 3.636371 1.108826 2.181970 2.173683 2.882484 2.796535 4.236293 3.023254 1.781914 0.000000 4.072074 2.793698 2.975785 2.183275 1.107465 2.832692 2.167243 4.261960 5.292674 3.973367 3.100505 2.513905 0.000000 5.330694 3.459254 4.121176 2.180037 1.109610 2.777795 2.157151 4.234010 5.242722 4.457174 2.558785 3.095796 1.779592 0.000000 5.957043 4.760481 5.154891 2.179921 2.790626 1.109906 4.265402 2.179769 2.802122 5.404394 3.095650 2.531379 2.596728 3.074306 0.000000 6.842666 5.141068 5.863782 2.182280 2.808314 1.110240 4.238940 2.180802 2.802244 5.711502 2.530978 3.091897 3.182435 2.554818 1.776127 0.000000 4.323805 2.096412 3.285422 2.867592 2.192381 4.277897 1.105912 5.337354 6.720739 2.654436 2.633356 3.255416 3.091215 2.513245 4.810615 4.426849 0.000000 3.758549 2.094671 2.509691 3.542716 2.179831 4.748685 1.104579 6.087485 7.323474 3.382610 3.821400 3.878884 2.485845 2.454277 4.901925 4.874929 1.789539 0.000000 6.555599 5.408020 6.088365 2.806254 4.238926 2.177942 5.321316 1.109163 2.181435 5.361297 3.142230 2.564107 4.430729 4.763353 2.531626 3.093915 5.547279 6.277847 0.000000 7.368890 5.745329 6.699031 2.808019 4.251686 2.179398 5.300511 1.109370 2.182049 5.668999 2.586819 3.117446 4.798908 4.447765 3.094168 2.535941 5.218012 6.257730 1.775234 0.000000 9.004708 7.747519 8.435898 4.778669 6.088247 3.538613 7.381038 2.203917 1.105431 7.783648 4.943994 4.922225 6.275893 6.239386 3.817472 3.819623 7.514080 8.248751 2.528379 2.530619 0.000000 8.219458 7.139537 7.594048 4.280386 5.297701 2.839980 6.736872 2.197497 1.106359 7.478910 4.815727 4.459894 5.209747 5.444362 2.613721 3.161737 7.105635 7.461823 2.547215 3.108006 1.786888 0.000000 8.888058 7.402627 8.097629 4.284258 5.311244 2.843928 6.723494 2.198630 1.106417 7.706090 4.473464 4.803597 5.531391 5.172355 3.167473 2.618081 6.853117 7.448176 3.108269 2.547998 1.787065 1.785807 0.000000 3.572645 2.129104 3.278414 2.946555 3.389023 4.371704 2.854442 4.797632 6.330916 1.103067 2.786380 2.358650 3.957706 4.297840 4.865373 5.086229 2.778289 3.854567 4.455794 4.693607 6.842370 6.706665 6.869914 0.000000 2.241717 2.086536 2.563344 4.297132 4.320512 5.692279 3.467950 6.234314 7.708566 1.103475 4.425663 3.553457 4.542385 5.327742 5.910824 6.474838 3.704176 4.141801 5.738872 6.316252 8.242076 7.897661 8.331278 1.808769 0.000000 3.417952 2.132185 3.184370 4.275153 4.153104 5.808778 2.954274 6.444944 7.976253 1.106105 4.029436 3.924231 4.736199 4.915486 6.276995 6.348667 2.667541 3.600037 6.210038 6.280721 8.548396 8.351416 8.406753 1.799095 1.800578 0.000000 2.5747923 0.4357234 0.4232329 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 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= 3973 LenP2D= 13625. 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.040596095348 -460.139780955541 -0.099184860193 -460.149663730942 -0.009882775401 -459.844703192112 0.304960538830 -460.296908240937 -0.452205048825 -460.324906504192 -0.027998263256 -460.328875169790 -0.003968665597 -460.329043352385 -0.000168182595 -460.329075785728 -0.000032433344 -460.329076605018 -0.000000819290 -460.329114281670 -0.000037676652 -460.329114358295 -0.000000076625 -460.329114307805 0.000000050490 -460.329114368910 -0.000000061105 -460.329114375823 -0.000000006914 -460.329114376179 -0.000000000356 -460.329114376209 -0.000000000030 -460.329114376212 -0.000000000003 -460.329114376 18 4.589421272648e+02 -2.165309455974e+03 6.997028966729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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. -1.27403526e-01 -1.36863501e+00 6.17243661e-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 0.017615190 0.065182738 0.014671639 -0.025641161 -0.076917811 0.070913589 0.012186070 0.012791376 -0.089893128 0.002050412 0.002112071 -0.003775045 -0.004141428 -0.000046362 -0.002515326 0.005718165 -0.000918318 0.006604133 -0.010634960 -0.011720508 -0.015175279 -0.001568218 -0.001368073 -0.005269504 -0.005310515 0.002398272 0.002929326 0.002210270 0.011806375 0.031467262 -0.000607025 -0.005470214 0.006797909 0.004502504 0.004665193 0.003345975 0.001789989 0.005082969 -0.004990737 -0.001921280 -0.006814059 -0.004067558 -0.000002551 0.004807469 -0.006381283 -0.004522238 -0.006329244 -0.003970899 0.003775489 0.001341136 0.007373085 0.006642610 -0.000557176 -0.007296131 0.004504132 0.005499387 0.003385328 0.001356505 -0.004730960 0.006581774 -0.006776854 0.003000987 0.003508412 -0.000822419 0.004441052 -0.005810645 -0.003709576 -0.005590075 -0.003076209 -0.003588964 -0.001852329 0.000275964 0.001324462 0.004381599 -0.000488430 0.005571392 -0.005195497 -0.005144222 0.089893128 0.018800311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.393498851001 -460.393518985927 -0.000020134927 -460.393517638747 0.000001347180 -460.393519221432 -0.000001582685 -460.393519467753 -0.000000246320 -460.393519478997 -0.000000011245 -460.393519479446 -0.000000000448 -460.393519479471 -0.000000000025 -460.393519479464 0.000000000007 -460.393519479 9 4.581105077019e+02 -2.140402095797e+03 6.877471297818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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 -18.765578 -14.099578 -14.062842 -9.946446 -9.934545 -9.904735 -9.899427 -9.893747 -9.893587 -9.883104 -1.028002 -0.872671 -0.735690 -0.702810 -0.684000 -0.655499 -0.597740 -0.547947 -0.519901 -0.506721 -0.456982 -0.443235 -0.429960 -0.423569 -0.395297 -0.386114 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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 1.13272 0.85895 0.98612 0.92945 1.00703 0.98926 1.30495 0.34353 0.29605 0.44800 1.15943 0.83087 0.85135 0.65753 1.06777 1.00559 0.93267 0.30235 0.18010 0.06554 1.16049 0.82964 0.95999 0.84387 0.79691 0.81957 1.07228 0.16115 0.08360 0.22044 1.17430 0.81424 0.72418 0.61594 0.86819 0.91140 0.87555 0.06563 0.17086 0.13525 1.17431 0.81422 0.72605 0.61417 0.85026 0.91930 0.88675 0.03699 0.19127 0.14260 1.17431 0.81423 0.72459 0.61720 0.86005 0.91073 0.87989 0.05477 0.17794 0.13402 1.17433 0.81419 0.73492 0.64142 0.87816 0.82455 0.92886 0.09749 0.12049 0.16360 1.17431 0.81429 0.72455 0.60729 0.86049 0.91060 0.87836 0.05650 0.18042 0.14707 1.17426 0.81437 0.72500 0.68499 0.87347 0.91514 0.91114 0.14909 0.22719 0.21784 1.17421 0.81446 0.73298 0.70017 0.96195 0.97974 0.76025 0.20387 0.22919 0.08544 0.51325 0.30529 0.51418 0.28631 0.51119 0.26311 0.51158 0.29205 0.51282 0.29424 0.51314 0.30149 0.51295 0.28161 0.51122 0.24275 0.51387 0.28950 0.51412 0.29300 0.51118 0.27180 0.51071 0.27739 0.51084 0.27977 0.51035 0.24195 0.50002 0.22617 0.50801 0.25112 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 -0.296045 -0.053195 0.052056 -0.355543 -0.355903 -0.347750 -0.378025 -0.353870 -0.692497 -0.642253 0.181456 0.199512 0.225696 0.196373 0.192938 0.185366 0.205446 0.246028 0.196632 0.192886 0.217022 0.211896 0.209393 0.247704 0.273806 0.240873 0.00000 -1.16208315e+00 -1.31936339e+00 7.26189662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9537 -3.3535 1.8458 4.8350 -76.3808 -64.0718 -62.1833 -10.0454 6.1939 1.7944 -8.8355 3.4735 5.3620 -10.0454 6.1939 1.7944 -44.2099 10.4214 5.0629 -9.1745 -28.6988 21.0220 2.9621 4.2427 0.9295 4.9264 -3158.4929 -353.9016 -347.1127 -106.3224 111.7249 -16.1972 -20.4567 70.9037 -22.8563 -585.4652 -541.6169 -109.4673 11.6666 28.9979 -5.6806 0 -460.3935195 4.601E-9 1.943E-5 -6.5689939,2.5824856,3.9865083,-7.4685197,4.6050022,1.3341074 C01 [X(C7H16N2O1)] -1.1620832 -1.3193634 0.7261897 @ 0.000001298 -0.000008327 -0.000001180 -0.000059012 -0.000084893 0.000019661 0.000012902 0.000050637 -0.000040727 -0.000003893 -0.000001087 -0.000002026 -0.000011650 -0.000009207 -0.000022700 -0.000007279 0.000007012 0.000003850 0.000075239 0.000050336 0.000033336 -0.000001001 0.000001358 -0.000004103 -0.000000715 0.000006279 -0.000002630 0.000035101 -0.000011458 -0.000004401 -0.000001260 0.000002436 0.000003427 0.000000162 -0.000000751 -0.000003581 -0.000010011 -0.000006118 0.000003373 0.000004283 0.000000795 0.000004288 -0.000000899 -0.000004253 0.000002422 0.000002983 0.000000277 0.000002478 -0.000018089 -0.000003859 0.000005875 0.000000605 -0.000018696 0.000015285 0.000001376 0.000002236 -0.000006416 0.000000729 0.000005783 -0.000000722 0.000000455 0.000003635 -0.000003855 0.000000014 -0.000000360 -0.000002206 0.000002329 0.000004984 -0.000001020 -0.000000753 0.000020388 0.000008829 -0.000003948 -0.000003959 -0.000003947 -0.000018966 -0.000003189 -0.000003310 128.08769999999998 AuxInfo=1/0/N:9,10,8,6,4,5,7,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s2s5;s6;s8;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000034273 EM64L-G09RevD.01 2-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:9,10,8,6,4,5,7,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s2s5;s6;s8;s2;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-27235.inp" -scrdir="/scratch/" chk=000034273-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034273 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| 0.000209 0.000051 0.070695 0.022020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.218588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.1509243677 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:9,10,8,6,4,5,7,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s2s5;s6;s8;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259911 0.000000 1.288748 1.385546 0.000000 4.890848 3.138204 4.020934 0.000000 4.351627 2.539555 3.215558 1.544748 0.000000 6.109791 4.583928 5.265020 1.545736 2.572084 0.000000 3.579069 1.480535 2.409717 2.607384 1.547309 3.974698 0.000000 6.992474 5.575458 6.337213 2.581013 3.957674 1.545922 5.187530 0.000000 8.299979 6.989172 7.635122 3.959332 5.147159 2.575176 6.519558 1.543952 0.000000 2.741290 1.473862 2.513803 3.553080 3.532967 5.046123 2.590670 5.684379 7.195122 0.000000 5.421764 3.434461 4.573173 1.111094 2.185304 2.180396 2.821598 2.816595 4.253036 3.537047 0.000000 4.260962 2.849749 3.636371 1.108826 2.181971 2.173683 2.882484 2.796535 4.236293 3.023254 1.781914 0.000000 4.072075 2.793698 2.975785 2.183274 1.107465 2.832692 2.167243 4.261959 5.292674 3.973367 3.100504 2.513906 0.000000 5.330694 3.459254 4.121176 2.180037 1.109610 2.777795 2.157150 4.234011 5.242723 4.457174 2.558785 3.095796 1.779592 0.000000 5.957043 4.760481 5.154892 2.179921 2.790626 1.109906 4.265402 2.179769 2.802122 5.404395 3.095650 2.531379 2.596728 3.074306 0.000000 6.842667 5.141068 5.863782 2.182280 2.808313 1.110240 4.238939 2.180802 2.802245 5.711502 2.530977 3.091897 3.182435 2.554818 1.776127 0.000000 4.323805 2.096411 3.285422 2.867592 2.192380 4.277897 1.105911 5.337354 6.720739 2.654436 2.633355 3.255416 3.091215 2.513244 4.810614 4.426849 0.000000 3.758550 2.094670 2.509691 3.542715 2.179830 4.748685 1.104579 6.087484 7.323473 3.382610 3.821399 3.878884 2.485845 2.454276 4.901925 4.874928 1.789539 0.000000 6.555600 5.408020 6.088366 2.806254 4.238926 2.177941 5.321316 1.109163 2.181435 5.361296 3.142229 2.564107 4.430728 4.763353 2.531627 3.093916 5.547279 6.277847 0.000000 7.368890 5.745329 6.699031 2.808019 4.251686 2.179397 5.300510 1.109371 2.182050 5.668998 2.586819 3.117445 4.798907 4.447765 3.094168 2.535941 5.218011 6.257729 1.775233 0.000000 9.004709 7.747519 8.435898 4.778669 6.088247 3.538613 7.381038 2.203917 1.105431 7.783648 4.943994 4.922225 6.275893 6.239387 3.817472 3.819623 7.514079 8.248750 2.528379 2.530619 0.000000 8.219458 7.139537 7.594048 4.280386 5.297700 2.839980 6.736872 2.197496 1.106358 7.478910 4.815727 4.459894 5.209746 5.444362 2.613721 3.161737 7.105634 7.461823 2.547215 3.108005 1.786887 0.000000 8.888058 7.402626 8.097629 4.284258 5.311244 2.843927 6.723493 2.198629 1.106417 7.706089 4.473464 4.803597 5.531390 5.172356 3.167473 2.618081 6.853116 7.448175 3.108269 2.547998 1.787064 1.785806 0.000000 3.572645 2.129104 3.278414 2.946555 3.389024 4.371705 2.854442 4.797633 6.330916 1.103067 2.786380 2.358650 3.957707 4.297840 4.865373 5.086229 2.778289 3.854567 4.455794 4.693607 6.842371 6.706665 6.869914 0.000000 2.241717 2.086536 2.563344 4.297132 4.320513 5.692279 3.467951 6.234314 7.708566 1.103476 4.425663 3.553457 4.542385 5.327743 5.910824 6.474838 3.704176 4.141802 5.738873 6.316252 8.242076 7.897661 8.331278 1.808769 0.000000 3.417952 2.132185 3.184370 4.275152 4.153104 5.808777 2.954274 6.444944 7.976253 1.106104 4.029436 3.924231 4.736199 4.915486 6.276994 6.348666 2.667541 3.600036 6.210037 6.280720 8.548396 8.351415 8.406753 1.799094 1.800579 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:9,10,8,6,4,5,7,3,2,1/CRV:8.2,10.1/rA:26O1NN2CCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s2s5;s6;s8;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5747918 0.4357234 0.4232329 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= 3973 LenP2D= 13625. 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.098539343550 -460.163122914934 -0.064583571384 -460.117775022333 0.045347892600 -459.908293144162 0.209481878171 -460.384396633118 -0.476103488956 -460.390930826089 -0.006534192971 -460.393244266346 -0.002313440257 -460.393292969393 -0.000048703047 -460.393300810733 -0.000007841340 -460.393496008723 -0.000195197990 -460.393495282594 0.000000726129 -460.393496169789 -0.000000887195 -460.393496196847 -0.000000027058 -460.393496206401 -0.000000009554 -460.393496209484 -0.000000003083 -460.393496209633 -0.000000000150 -460.393496209641 -0.000000000008 -460.393496210 17 4.581105504202e+02 -2.140402081525e+03 6.877471105280e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 1.25D+02 7.17D+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= 9.98D+01 2.94D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 2.69D-01 7.37D-02. 77 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 6.22D-05 8.83D-04. 34 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 2.48D-09 4.83D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 6.15D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.368 7.051 88.324 7.398 1.782 88.982 160.381 32.241 158.707 36.231 21.804 171.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.500S Tue May 2 06:01:49 2017 -18.76558 -14.09959 -14.06285 -9.94644 -9.93455 -9.90473 -9.89942 -9.89374 -9.89358 -9.88310 -1.02801 -0.87267 -0.73568 -0.70281 -0.68400 -0.65550 -0.59774 -0.54795 -0.51990 -0.50672 -0.45698 -0.44324 -0.42996 -0.42357 -0.39529 -0.38611 -0.37657 -0.36515 -0.35924 -0.34851 -0.34443 -0.32925 -0.31043 -0.30815 -0.29565 -0.28986 -0.28085 -0.28047 -0.21908 -0.17791 -0.08258 0.07068 0.07906 0.08010 0.08520 0.09182 0.10927 0.11200 0.12317 0.13169 0.13881 0.14333 0.15068 0.16006 0.16568 0.17210 0.17714 0.17794 0.19024 0.19414 0.20844 0.21420 0.22328 0.22515 0.23337 0.24273 0.25650 0.26980 0.27393 0.27636 0.29030 0.30283 0.31269 0.32703 0.33398 0.35157 0.36760 0.38894 0.39365 0.39978 0.42093 0.44929 0.46651 0.47418 0.48181 0.49135 0.52456 0.54462 0.55786 0.61266 0.62787 0.71117 0.72416 0.73428 0.74842 0.78281 0.83602 0.87016 0.90711 0.91692 0.93912 0.97839 0.98675 1.00569 1.00989 1.04289 1.07535 1.07720 1.09729 1.10397 1.11162 1.13928 1.14342 1.16428 1.17011 1.20049 1.21915 1.26979 1.34430 1.35341 1.48396 1.63026 22.46800 22.52087 22.55877 22.60336 22.63984 22.66266 22.67698 31.29894 31.44034 41.49490 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 -0.296031 -0.053252 0.052049 -0.355637 -0.355627 -0.347694 -0.378019 -0.353878 -0.692468 -0.642273 0.181443 0.199510 0.225626 0.196322 0.192923 0.185354 0.205434 0.246019 0.196630 0.192885 0.217015 0.211885 0.209385 0.247705 0.273818 0.240875 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 -0.296031 -0.053252 0.052049 0.025316 0.066320 0.030583 0.073435 0.035636 -0.054183 0.120126 0.00000 1.19979766e+00 6.26436312e-01 1.33645793e+00 1.11368044e+02 7.05138058e+00 8.83236140e+01 7.39838739e+00 1.78200924e+00 8.89819387e+01 -20.1820 0.0002 0.0003 0.0006 5.1283 13.2912 25.8481 46.4186 64.5792 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 25.1372 46.1091 64.5638 85.3719 90.5957 129.8029 137.6606 165.5027 225.2317 230.2288 318.8404 340.4978 368.9695 375.4662 406.6783 504.5986 629.1605 728.1851 756.4192 800.3496 825.1766 863.7806 887.1079 935.1949 977.4075 989.8848 1025.6056 1074.9968 1078.2317 1092.2769 1097.6769 1119.3704 1170.7536 1204.6982 1242.0683 1251.0681 1271.1867 1287.4323 1290.7236 1294.9349 1316.1479 1343.9056 1348.9178 1354.8117 1366.5889 1387.6218 1404.3359 1455.3508 1457.4805 1463.7819 1465.5825 1469.8360 1477.0709 1478.6085 1483.6845 1487.9773 2951.2586 2956.7108 2967.8784 2973.0532 2975.4821 2980.3058 2993.3505 3004.8284 3009.6861 3030.1062 3047.7803 3069.8235 3071.1242 3072.4556 3073.0355 3100.2905 4.8634 1.8039 3.2159 1.1189 2.3636 1.9388 2.7056 2.6672 4.2469 1.1211 3.0812 3.8855 2.2726 4.4062 3.3770 2.6659 3.3734 1.0716 1.2280 3.1437 1.6453 1.7846 1.8191 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