Gaussian 09 GINC-KIMIK2122 CBGUSER 000007090 EM64L-G09RevD.01 14-Apr-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,4,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s3s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s3;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13722.inp" -scrdir="/scratch/" chk=000007090.chk nprocshared=8 mem=21GB #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 000007090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 7 3 4 6 7 17 5 13 14 7 15 16 8 9 10 18 11 19 12 20 12 21 22 1.2218 1.371 1.4491 1.3904 1.3811 1.0105 1.5261 1.0966 1.0954 1.5054 1.0926 1.0946 1.395 1.3949 1.3949 1.0863 1.3949 1.0854 1.3946 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 7 2 2 2 5 5 13 4 4 4 7 7 15 2 2 8 1 1 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 6 6 7 17 17 5 13 14 13 14 14 7 15 16 15 16 16 8 9 9 3 5 5 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 110.0459 121.6468 126.3207 111.237 122.2499 126.2647 103.8703 110.674 112.5439 110.084 110.6655 108.929 103.4203 111.9691 111.3263 111.2974 108.6793 109.958 120.0166 119.9891 119.9944 127.1801 125.0535 107.7426 120.005 121.9231 118.0718 119.9925 122.8774 117.1116 120.0017 120.0225 119.9758 120.004 120.0427 119.9523 120.0024 120.0089 119.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 17 17 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 2 2 9 9 2 2 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 17 7 17 5 13 14 5 13 14 8 9 8 9 1 5 1 5 7 15 16 7 15 16 7 15 16 1 3 1 3 1 3 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 -9.6048 165.0019 -174.5151 0.0916 17.7993 -100.315 137.5408 -178.1662 63.7195 -58.4247 162.317 -17.654 -0.0132 -179.9842 178.4598 -3.2548 4.1178 -177.5969 -18.5502 -138.4772 97.9769 99.9709 -19.9561 -143.502 -139.5609 100.5121 -23.0338 -167.904 13.7648 -47.5185 134.1503 73.7142 -104.617 -179.961 -0.0413 0.01 179.9297 179.9671 -1.642 -0.0039 178.387 -0.0113 -179.998 -179.9341 0.0792 -0.0008 179.6393 -178.4826 1.1575 0.0065 -179.9108 179.9933 0.076 -0.0005 179.9169 -179.6409 0.2764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 22018 LenC2= 4038 LenP2D= 14341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.89D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00392 0.00627 0.01098 0.01749 0.02031 0.02086 0.02149 0.02153 0.02159 0.02162 0.02173 0.02223 0.02238 0.02393 0.04282 0.04891 0.05459 0.05875 0.07877 0.08104 0.08525 0.10478 0.13585 0.14630 0.15428 0.15959 0.15988 0.16043 0.16489 0.20812 0.21069 0.22175 0.22277 0.22921 0.23766 0.27200 0.28100 0.29858 0.33719 0.34106 0.34320 0.34558 0.34743 0.35259 0.35284 0.35326 0.35461 0.35827 0.39206 0.41855 0.42373 0.44099 0.44788 0.45597 0.46432 0.47783 0.50414 0.51887 0.72004 RFO step: Lambda=-5.55756713D-08. 1 2 0.00089891 0.00000063 0.00000200 0.00000196 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.37751 2.71386 2.85553 2.72247 2.63359 1.92890 2.92957 2.07858 2.08689 2.91840 2.08844 2.07924 2.68882 2.68283 2.66268 2.07088 2.66963 2.06757 2.67587 2.07099 2.67008 2.07121 2.06903 1.81510 2.01788 2.07177 2.00424 2.07315 2.16996 1.82445 1.91076 1.90227 1.98398 1.93255 1.90706 1.79819 1.96867 1.98025 1.90806 1.91429 1.89173 2.06352 2.13498 2.08256 2.19082 2.24797 1.84395 2.09673 2.09196 2.09412 2.09308 2.09198 2.09793 2.10625 2.08181 2.09501 2.10956 2.07968 2.09390 2.07797 2.10212 2.10307 0.26529 -2.60437 -2.03764 1.37588 -0.45516 -2.58654 1.61160 1.81600 -0.31538 -2.40042 -3.12892 -0.05788 0.97894 -2.23320 -3.06638 0.04557 -0.21386 2.89809 0.47955 -1.57566 2.54788 2.56220 0.50699 -1.65267 -1.56649 2.66148 0.50183 2.78332 -0.32732 -1.40248 1.77006 0.66948 -2.44116 3.09600 -0.01616 0.02278 -3.08938 -3.08222 0.08076 -0.01191 -3.13213 -0.01841 3.13981 3.09371 -0.03125 -0.00347 -3.13537 3.11667 -0.01523 0.00294 -3.13148 3.12778 -0.00665 0.00804 -3.14073 3.13986 -0.00890 0.00005 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 0.00020 0.00023 0.00000 0.00001 -0.00011 -0.00004 0.00001 -0.00006 0.00003 0.00001 0.00001 -0.00008 -0.00004 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00024 -0.00010 -0.00024 0.00010 0.00013 0.00031 -0.00003 -0.00004 -0.00016 0.00015 0.00008 -0.00001 0.00012 0.00010 0.00006 0.00006 -0.00018 -0.00015 -0.00008 -0.00001 0.00009 0.00008 -0.00003 -0.00005 -0.00002 -0.00012 0.00014 -0.00007 -0.00010 0.00017 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00109 -0.00085 0.00172 -0.00022 -0.00057 -0.00071 -0.00058 -0.00116 -0.00130 -0.00116 0.00053 0.00057 0.00125 0.00130 -0.00118 -0.00112 0.00085 0.00090 0.00002 -0.00016 -0.00009 0.00003 -0.00015 -0.00008 0.00019 0.00001 0.00008 0.00068 0.00061 0.00088 0.00082 0.00062 0.00056 0.00011 0.00018 0.00007 0.00015 -0.00015 -0.00011 -0.00012 -0.00007 0.00006 0.00014 -0.00001 0.00007 0.00003 0.00015 -0.00002 0.00010 -0.00015 -0.00017 -0.00023 -0.00026 0.00010 0.00013 -0.00002 0.00001 0.00002 -0.00001 0.00006 -0.00009 -0.00001 -0.00003 -0.00010 0.00004 -0.00001 -0.00013 -0.00001 0.00003 0.00001 0.00012 0.00003 -0.00004 -0.00005 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00009 0.00007 0.00007 -0.00007 -0.00017 0.00014 -0.00006 0.00019 -0.00004 0.00005 0.00031 0.00001 -0.00005 -0.00001 -0.00029 0.00004 -0.00002 -0.00001 0.00013 -0.00018 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00005 -0.00006 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00015 -0.00004 0.00017 -0.00002 -0.00010 0.00009 0.00016 -0.00013 0.00006 0.00013 -0.00090 -0.00081 -0.00089 -0.00081 -0.00017 -0.00013 0.00003 0.00007 0.00003 -0.00009 0.00005 -0.00025 -0.00037 -0.00023 -0.00020 -0.00031 -0.00018 0.00008 0.00004 0.00044 0.00039 0.00005 0.00000 0.00011 0.00013 0.00003 0.00005 -0.00002 -0.00041 0.00006 -0.00032 -0.00011 -0.00008 -0.00013 -0.00010 -0.00009 -0.00028 0.00030 0.00010 0.00008 0.00005 0.00005 0.00002 0.00001 0.00004 0.00021 0.00024 0.00007 0.00001 0.00026 0.00013 -0.00001 -0.00002 -0.00022 -0.00001 0.00000 -0.00019 0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00023 -0.00014 -0.00025 0.00001 0.00019 0.00037 -0.00010 -0.00021 -0.00002 0.00010 0.00027 -0.00006 0.00016 0.00041 0.00008 0.00001 -0.00019 -0.00044 -0.00004 -0.00003 0.00008 0.00021 -0.00020 0.00000 -0.00005 -0.00011 0.00015 -0.00006 -0.00013 0.00019 -0.00004 0.00008 -0.00004 -0.00002 0.00004 -0.00001 0.00009 -0.00004 -0.00006 0.00124 -0.00089 0.00189 -0.00024 -0.00068 -0.00062 -0.00042 -0.00129 -0.00123 -0.00103 -0.00037 -0.00024 0.00036 0.00049 -0.00135 -0.00126 0.00088 0.00097 0.00005 -0.00025 -0.00004 -0.00022 -0.00052 -0.00031 0.00000 -0.00031 -0.00010 0.00076 0.00065 0.00132 0.00121 0.00067 0.00056 0.00022 0.00032 0.00010 0.00020 -0.00018 -0.00051 -0.00005 -0.00039 -0.00004 0.00007 -0.00014 -0.00003 -0.00006 -0.00013 0.00028 0.00020 -0.00006 -0.00012 -0.00017 -0.00023 0.00011 0.00017 0.00019 0.00025 2.37758 2.71388 2.85579 2.72261 2.63358 1.92887 2.92936 2.07857 2.08689 2.91821 2.08846 2.07928 2.68884 2.68287 2.66268 2.07085 2.66962 2.06757 2.67586 2.07098 2.67004 2.07120 2.06904 1.81487 2.01774 2.07152 2.00424 2.07333 2.17033 1.82435 1.91055 1.90226 1.98408 1.93282 1.90701 1.79835 1.96908 1.98032 1.90807 1.91410 1.89129 2.06348 2.13495 2.08264 2.19103 2.24777 1.84395 2.09668 2.09185 2.09428 2.09302 2.09185 2.09812 2.10621 2.08189 2.09497 2.10954 2.07972 2.09389 2.07806 2.10208 2.10302 0.26653 -2.60526 -2.03575 1.37564 -0.45584 -2.58716 1.61118 1.81471 -0.31661 -2.40145 -3.12929 -0.05812 0.97930 -2.23271 -3.06773 0.04432 -0.21298 2.89907 0.47961 -1.57590 2.54783 2.56198 0.50647 -1.65298 -1.56650 2.66118 0.50173 2.78408 -0.32667 -1.40116 1.77127 0.67015 -2.44059 3.09622 -0.01584 0.02288 -3.08918 -3.08239 0.08024 -0.01197 -3.13252 -0.01845 3.13988 3.09357 -0.03129 -0.00353 -3.13551 3.11694 -0.01503 0.00288 -3.13160 3.12760 -0.00688 0.00815 -3.14055 3.14005 -0.00865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.004239 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.234242e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 7 3 4 6 7 17 5 13 14 7 15 16 8 9 10 18 11 19 12 20 12 21 22 1.2581 1.4361 1.5111 1.4407 1.3936 1.0207 1.5503 1.0999 1.1043 1.5443 1.1052 1.1003 1.4229 1.4197 1.409 1.0959 1.4127 1.0941 1.416 1.0959 1.4129 1.096 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 7 2 2 2 5 5 13 4 4 4 7 7 15 2 2 8 1 1 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 6 6 7 17 17 5 13 14 13 14 14 7 15 16 15 16 16 8 9 9 3 5 5 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 103.9977 115.6161 118.7037 114.8343 118.7827 124.3296 104.5335 109.4787 108.9923 113.6736 110.7268 109.2667 103.0289 112.7965 113.4598 109.3241 109.6809 108.3881 118.2309 122.3253 119.322 125.5247 128.7994 105.6507 120.1335 119.8606 119.9844 119.9248 119.8615 120.2023 120.6794 119.2788 120.035 120.8691 119.1569 119.9717 119.0591 120.4423 120.4973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 17 17 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 2 2 9 9 2 2 8 8 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 17 7 17 5 13 14 5 13 14 8 9 8 9 1 5 1 5 7 15 16 7 15 16 7 15 16 1 3 1 3 1 3 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 15.1999 -149.2196 -116.7481 78.8323 -26.079 -148.1976 92.338 104.0489 -18.0697 -137.5341 -179.2742 -3.3162 56.0891 -127.953 -175.6904 2.6112 -12.2531 166.0486 27.4764 -90.2784 145.9825 146.803 29.0482 -94.6908 -89.7534 152.4917 28.7527 159.4724 -18.754 -80.3564 101.4171 38.3583 -139.8681 177.3876 -0.9258 1.3049 -177.0085 -176.598 4.627 -0.6826 -179.4576 -1.0549 179.898 177.2565 -1.7907 -0.1989 -179.6437 178.5719 -0.8729 0.1685 -179.4208 179.2085 -0.3808 0.4606 -179.9503 179.9008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 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6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85925 0.97156 0.83198 1.12913 1.23654 1.04333 0.28906 0.36483 0.36384 1.15898 0.83120 0.81108 0.70205 0.94916 0.89242 1.27869 0.06212 0.02010 0.41522 1.15909 0.83114 0.83143 0.69027 0.95530 0.96310 1.20787 0.09929 0.13870 0.45962 1.17422 0.81428 0.73486 0.61544 0.86290 0.84359 0.97145 0.06616 0.09075 0.22944 1.17416 0.81418 0.72791 0.63589 0.88893 0.88540 0.95134 0.10862 0.11823 0.25645 1.17431 0.81411 0.76974 0.22284 0.82976 0.96664 0.82399 -0.09657 -0.19043 0.17475 1.17444 0.81418 0.79150 0.17150 0.84989 0.90970 0.77233 0.05737 0.13144 0.15896 1.17425 0.81415 0.74568 0.51722 0.92669 0.92494 0.81476 0.03415 0.16405 0.27078 1.17424 0.81415 0.74405 0.50959 0.93083 0.91179 0.82677 0.12826 0.10309 0.27598 1.17439 0.81409 0.75582 0.51899 0.92776 0.93870 0.75401 0.03840 0.07185 0.23946 1.17440 0.81411 0.75691 0.51085 0.92210 0.94315 0.75327 -0.00335 0.11698 0.23616 1.17433 0.81419 0.75092 0.50965 0.93924 0.90954 0.79223 0.15377 -0.02678 0.24992 0.51908 0.24181 0.51749 0.23492 0.51139 0.22926 0.51238 0.22289 0.48763 0.17204 0.52102 0.23557 0.52290 0.26965 0.52061 0.25017 0.52061 0.24896 0.52017 0.24754 2.1540 -2.2501 -0.2024 3.1215 -84.2894 -61.7005 -73.3610 10.4217 2.2882 -0.7395 -11.1724 11.4165 -0.2440 10.4217 2.2882 -0.7395 100.3468 7.5838 -0.7451 9.7876 -39.3510 -6.2556 -13.8581 -0.7681 -0.2862 -0.8149 -2744.0679 -509.3869 -98.4042 143.4042 37.9717 -3.6653 -2.1238 -2.4305 4.5725 -502.2952 -453.5383 -111.8367 -16.0559 -0.4968 -2.0695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,4,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s3s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s3;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584644 0.000000 2.358540 1.436115 0.000000 3.634618 1.511081 2.322845 0.000000 2.530381 2.421239 2.342751 1.550263 0.000000 4.572956 1.440671 2.434533 2.539687 3.389403 0.000000 1.258125 2.384498 1.393638 2.422358 1.544350 3.429058 0.000000 5.853773 2.457511 3.738055 3.088174 4.248884 1.422863 4.645233 0.000000 4.710604 2.505678 2.823237 3.702781 4.124146 1.419693 3.801013 2.453274 0.000000 6.968301 3.753948 4.888154 4.436682 5.462292 2.454150 5.814549 1.409032 2.825673 0.000000 6.050720 3.786405 4.235618 4.885937 5.372936 2.452001 5.173904 2.821325 1.412705 2.438249 0.000000 7.065137 4.284846 5.100689 5.195345 5.950219 2.845945 6.047256 2.454891 2.457728 1.416009 1.412943 0.000000 4.572326 2.145156 3.228760 1.099936 2.232158 2.604694 3.360239 2.676348 3.844678 3.918988 4.793575 4.836130 0.000000 4.002944 2.142210 2.840724 1.104332 2.198787 3.346610 2.925396 3.746738 4.582720 5.145026 5.781410 6.026751 1.797505 0.000000 2.997959 2.958150 2.944227 2.225384 1.105155 3.505334 2.176223 4.300104 4.031800 5.324095 5.119693 5.687980 2.472914 3.095976 0.000000 2.783727 3.348255 3.201283 2.229814 1.100286 4.430010 2.177197 5.187874 5.219840 6.438292 6.470722 7.008295 2.846841 2.432670 1.788622 0.000000 2.713635 2.125071 1.020729 3.234538 3.323787 2.922756 2.142100 4.235005 3.051037 5.288134 4.402286 5.368919 4.139931 3.581523 3.933260 4.094297 0.000000 6.148085 2.669140 4.092474 2.893392 4.283378 2.185897 4.897134 1.095865 3.446796 2.174781 3.916548 3.445493 2.336345 3.297306 4.478438 5.063953 4.649263 0.000000 4.030076 2.749345 2.472077 3.958386 4.034232 2.181605 3.349261 3.446117 1.094111 3.919653 2.178970 3.447247 4.336866 4.814556 3.971162 5.096044 2.534628 4.353378 0.000000 7.940167 4.623221 5.858516 5.123791 6.251590 3.442767 6.751310 2.167214 3.921540 1.095922 3.434510 2.181652 4.455127 5.728724 6.110157 7.156915 6.280138 2.492864 5.015546 0.000000 6.459100 4.670369 4.869640 5.804215 6.107335 3.440073 5.744835 3.917338 2.169281 3.434714 1.096036 2.178305 5.778028 6.722848 5.783381 7.204015 4.916143 5.012513 2.497163 4.345516 0.000000 8.086392 5.379540 6.169268 6.261885 6.994585 3.940829 7.101407 3.446972 3.450048 2.185155 2.182976 1.094884 5.839010 7.092461 6.662717 8.048642 6.398476 4.349294 4.351742 2.519308 2.516163 0.000000 2.3108277 0.5610192 0.4863385 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 22018 LenC2= 4054 LenP2D= 14407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.10D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.671660540524 -532.521635662054 0.150024878470 -532.868661679183 -0.347026017130 -532.926577303513 -0.057915624330 -532.943411984114 -0.016834680601 -532.947539613962 -0.004127629848 -532.947731050033 -0.000191436071 -532.947757195831 -0.000026145798 -532.947759203348 -0.000002007518 -532.947928354690 -0.000169151342 -532.947928464141 -0.000000109451 -532.947928459424 0.000000004717 -532.947928598870 -0.000000139446 -532.947928612352 -0.000000013482 -532.947928612661 -0.000000000309 -532.947928612746 -0.000000000085 -532.947928612754 -0.000000000008 -532.947928613 17 5.312501064940e+02 -2.572180255006e+03 8.427112289994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.47430913e-01 -8.85273655e-01 -7.96145343e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.045025794 0.039634048 0.009438470 0.042960931 -0.016581209 -0.011521206 -0.029066240 0.014383260 0.003232120 -0.002778061 -0.013523898 0.001078397 0.005905146 -0.010570527 -0.001055518 -0.030166810 -0.003401356 -0.001167271 0.018233920 -0.010099966 -0.004379570 0.009995567 -0.021613904 0.001919525 0.008580607 0.022598239 -0.000760721 0.000129798 -0.006054303 -0.000398363 0.000605138 0.005435652 -0.000258131 0.019625494 0.003080521 0.001042510 0.003062737 -0.006151759 0.007967009 0.007228122 -0.001993129 -0.002227015 -0.005711999 -0.000211470 0.000426546 -0.005294396 -0.001132028 -0.004515573 0.001675364 0.004587546 0.001875149 -0.005126594 -0.003944103 0.000511497 -0.005919653 0.004159979 -0.001885986 0.003042432 -0.005454439 0.000919480 0.001751061 0.006032557 -0.000617996 0.006293232 0.000820288 0.000376647 0.045025794 0.012813930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.963637721230 -532.963686057179 -0.000048335950 -532.963686043396 0.000000013784 -532.963686331585 -0.000000288189 -532.963686394203 -0.000000062618 -532.963686405165 -0.000000010962 -532.963686406204 -0.000000001039 -532.963686406237 -0.000000000034 -532.963686406246 -0.000000000009 -532.963686406 9 5.303467725455e+02 -2.561217246882e+03 8.379450504159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743988 -14.062382 -14.059906 -10.011807 -9.953682 -9.952739 -9.921901 -9.911915 -9.911141 -9.910257 -9.908305 -9.904560 -0.970950 -0.929066 -0.796089 -0.758729 -0.727820 -0.679939 -0.664380 -0.596229 -0.567334 -0.556616 -0.541761 -0.497519 -0.450335 -0.448842 -0.428150 -0.406085 -0.397132 -0.391790 -0.382021 -0.378327 -0.366655 -0.350962 -0.346066 -0.324523 -0.318624 -0.307306 -0.277118 -0.235599 -0.230968 -0.213003 -0.176546 -0.044090 -0.037198 -0.028418 0.045278 0.066952 0.076511 0.086205 0.097592 0.103256 0.111246 0.125199 0.132499 0.137273 0.153312 0.159296 0.168000 0.178425 0.192590 0.202218 0.218829 0.226044 0.234697 0.248292 0.260387 0.266346 0.282647 0.286125 0.295255 0.305645 0.333544 0.336838 0.343994 0.347904 0.358335 0.361697 0.364693 0.374176 0.389474 0.398624 0.405656 0.408933 0.420971 0.433109 0.443367 0.456687 0.466226 0.488606 0.501635 0.518543 0.552264 0.589706 0.601326 0.618802 0.623648 0.647697 0.658003 0.672448 0.699310 0.752402 0.774750 0.780869 0.810068 0.834535 0.851904 0.888608 0.902442 0.928637 0.930959 0.944841 0.965433 0.982267 1.007946 1.044140 1.095639 1.118218 1.122224 1.156360 1.197170 1.241353 1.305958 1.330417 1.349677 1.484981 1.517916 1.654092 22.283564 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1.832285 2.113613 2.401299 2.853901 2.545385 2.497857 2.598466 2.541248 2.481176 2.702918 2.789659 2.930355 2.987295 2.943632 2.987583 2.857563 2.840171 2.883438 3.029258 2.592615 2.664248 2.610905 2.653090 2.581709 2.728693 2.712893 3.021545 3.366849 2.974872 4.283437 5.113306 57.409903 57.408473 57.404104 57.407533 57.405852 57.381630 57.391344 57.396161 57.381101 80.080327 80.061838 105.845483 5.303467725455D+02 PT3775.600S 2017-04-14T09:28:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C H H H H H H H H H H -0.221970 -0.121015 -0.335820 -0.403089 -0.561108 0.510870 0.168699 -0.386675 -0.418743 -0.233454 -0.224576 -0.267016 0.239105 0.247584 0.259349 0.264723 0.340330 0.243410 0.207456 0.229222 0.230426 0.232293 0.00000 -9.95274 -9.92190 -9.91192 -9.91114 -9.91026 -9.90831 -9.90456 -0.97095 -0.92907 -0.79609 -0.75873 -0.72782 -0.67994 -0.66438 -0.59623 -0.56733 -0.55662 -0.54176 -0.49752 -0.45034 -0.44884 -0.42815 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-0.12902 0.36368 -0.02014 -0.17068 -0.57847 0.36753 -0.51514 -0.10250 0.15631 0.54610 -0.07938 -0.10079 -0.06926 -0.73545 -0.40006 0.25703 -0.12489 0.10954 -0.25079 -1.00672 -0.52223 -0.55505 0.14987 0.34285 0.33910 0.30547 -0.57071 -0.65329 -0.93974 1.69679 -0.89268 0.42211 1.78615 0.02206 0.11985 0.12958 0.20203 0.13037 0.03471 -0.00541 -0.41232 -0.33321 -0.60931 0.28626 0.17526 -0.93674 -1.59214 -2.75819 -1.72472 0.73418 -0.61807 0.30608 0.05127 -0.93765 0.00426 0.05708 -0.26116 -0.04753 0.44662 0.21604 -0.53778 -0.25238 0.47829 0.07132 0.34920 1.06421 -0.58339 0.37396 0.04602 -0.52373 2.32942 -1.32022 -0.63905 2.93295 0.19757 0.64002 1.16249 -2.21583 -0.49544 -0.01097 -0.07549 0.00887 0.07374 -0.12473 -0.00712 0.01357 0.02246 -0.00579 -0.04393 -0.02653 -0.03402 0.00064 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85918 0.97668 0.84737 1.09143 1.14940 1.13418 0.30378 0.33441 0.40451 1.15942 0.83075 0.83571 0.80756 0.90471 0.85838 1.22187 0.05162 0.05591 0.39986 1.15922 0.83112 0.83156 0.71188 0.99512 0.99071 1.09518 0.20261 0.22383 0.33700 1.17435 0.81419 0.73607 0.65621 0.87265 0.84797 0.90665 0.11832 0.10927 0.19663 1.17423 0.81424 0.72768 0.63855 0.91553 0.86014 0.91500 0.17810 0.11907 0.17312 1.17444 0.81403 0.76910 0.33147 0.82868 0.94111 0.79200 -0.08414 -0.12895 0.13377 1.17459 0.81419 0.79404 0.22953 0.81665 0.87622 0.77708 0.06875 0.12089 0.15041 1.17434 0.81414 0.74855 0.53250 0.89814 0.91277 0.81694 0.07564 0.17503 0.24031 1.17434 0.81412 0.74756 0.54514 0.91887 0.90952 0.80045 0.09263 0.15632 0.22884 1.17443 0.81416 0.75650 0.51909 0.90695 0.91920 0.77425 0.06068 0.07508 0.20480 1.17443 0.81414 0.75689 0.52217 0.89759 0.92645 0.77501 -0.00402 0.11425 0.22633 1.17439 0.81421 0.75260 0.52913 0.92109 0.89482 0.79491 0.15389 -0.00439 0.23042 0.51440 0.23866 0.51531 0.23509 0.50701 0.23752 0.50774 0.23266 0.48623 0.16898 0.51504 0.25003 0.51366 0.23393 0.51613 0.25834 0.51588 0.25821 0.51561 0.25464 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 O N N C C C C C C C C C H H H H H H H H H H -0.233472 -0.125795 -0.378224 -0.432302 -0.515671 0.428478 0.177651 -0.388362 -0.387787 -0.205128 -0.203237 -0.261071 0.246937 0.249596 0.255469 0.259604 0.344787 0.234935 0.252417 0.225523 0.225908 0.229741 0.00000 8.79762353e-01 -9.91324136e-01 -5.90656548e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2361 -2.5197 -0.1501 3.3722 -80.7210 -64.7716 -71.1796 9.9248 3.0557 -1.0760 -8.4969 7.4525 1.0445 9.9248 3.0557 -1.0760 81.3961 0.6847 14.3633 13.5351 -41.7884 13.8381 -13.0157 8.1588 0.9500 8.1888 -2423.2840 -525.2327 -206.7543 175.2847 -27.0114 52.6712 -13.6284 -79.4878 -34.8563 -482.4052 -418.7871 -119.1758 1.2100 -12.7888 10.1421 0 -532.9636864 8.052E-9 2.772E-5 -6.317273,5.5407376,0.7765354,7.3788818,2.2718682,-0.7999987 C01 [X(C9H10N2O1)] 0.8797624 -0.9913241 -0.0590657 @ -0.000041032 0.000022890 0.000037906 0.000026473 0.000057971 0.000020998 -0.000004600 -0.000022905 -0.000016655 -0.000089402 -0.000033541 0.000024054 0.000091289 0.000040880 -0.000059045 -0.000008554 -0.000017372 -0.000023412 0.000042615 -0.000059267 -0.000008084 0.000003028 -0.000032714 0.000004049 0.000027679 0.000049123 0.000037567 0.000004650 0.000001397 0.000004926 0.000000651 -0.000016928 -0.000005552 -0.000019480 -0.000002308 -0.000020895 0.000010476 0.000004984 -0.000002768 0.000009582 -0.000011274 0.000004303 -0.000039427 0.000001568 0.000020233 -0.000011465 0.000012860 0.000029641 0.000008326 0.000000315 -0.000002216 -0.000006427 0.000013850 -0.000002083 -0.000015394 -0.000012802 -0.000029191 0.000002707 0.000005414 -0.000001410 0.000006699 -0.000000021 -0.000013138 0.000001606 -0.000002121 0.000000770 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,4,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s3s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s3;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000007090 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,4,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s3s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s3;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26224.inp" -scrdir="/scratch/" chk=000007090-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 000007090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000051 0.027054 0.011402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.887141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.9617175695 140 328 140 43 43 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 22 22 22 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,4,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s3s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s3;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584645 0.000000 2.358540 1.436115 0.000000 3.634618 1.511082 2.322845 0.000000 2.530381 2.421240 2.342751 1.550263 0.000000 4.572956 1.440670 2.434533 2.539687 3.389403 0.000000 1.258125 2.384498 1.393638 2.422359 1.544349 3.429058 0.000000 5.853772 2.457511 3.738055 3.088174 4.248883 1.422863 4.645232 0.000000 4.710604 2.505677 2.823237 3.702781 4.124145 1.419693 3.801013 2.453274 0.000000 6.968301 3.753947 4.888154 4.436681 5.462291 2.454151 5.814549 1.409032 2.825673 0.000000 6.050720 3.786405 4.235619 4.885938 5.372936 2.452002 5.173905 2.821326 1.412705 2.438249 0.000000 7.065137 4.284846 5.100689 5.195345 5.950219 2.845945 6.047256 2.454891 2.457727 1.416009 1.412943 0.000000 4.572326 2.145157 3.228760 1.099937 2.232159 2.604694 3.360239 2.676347 3.844678 3.918988 4.793575 4.836130 0.000000 4.002945 2.142211 2.840724 1.104332 2.198787 3.346611 2.925396 3.746739 4.582721 5.145026 5.781411 6.026752 1.797506 0.000000 2.997959 2.958151 2.944227 2.225384 1.105155 3.505334 2.176223 4.300104 4.031800 5.324095 5.119693 5.687980 2.472914 3.095976 0.000000 2.783727 3.348256 3.201283 2.229815 1.100287 4.430010 2.177196 5.187875 5.219840 6.438292 6.470723 7.008295 2.846841 2.432671 1.788622 0.000000 2.713635 2.125071 1.020729 3.234539 3.323786 2.922756 2.142100 4.235005 3.051038 5.288134 4.402287 5.368919 4.139932 3.581523 3.933260 4.094297 0.000000 6.148084 2.669139 4.092474 2.893391 4.283378 2.185897 4.897134 1.095864 3.446795 2.174780 3.916548 3.445492 2.336344 3.297306 4.478437 5.063953 4.649263 0.000000 4.030076 2.749344 2.472077 3.958387 4.034232 2.181605 3.349262 3.446117 1.094111 3.919652 2.178970 3.447247 4.336866 4.814557 3.971163 5.096045 2.534629 4.353377 0.000000 7.940167 4.623220 5.858516 5.123790 6.251589 3.442767 6.751310 2.167214 3.921540 1.095922 3.434510 2.181652 4.455127 5.728724 6.110156 7.156915 6.280138 2.492863 5.015546 0.000000 6.459100 4.670369 4.869640 5.804216 6.107334 3.440073 5.744835 3.917338 2.169281 3.434714 1.096036 2.178306 5.778028 6.722848 5.783381 7.204015 4.916143 5.012513 2.497163 4.345517 0.000000 8.086391 5.379539 6.169268 6.261885 6.994584 3.940829 7.101407 3.446972 3.450047 2.185155 2.182975 1.094883 5.839010 7.092461 6.662717 8.048642 6.398476 4.349294 4.351742 2.519308 2.516163 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,10,11,8,9,5,4,6,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s4;s2;s1s3s5;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s3;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3108273 0.5610192 0.4863385 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= 22018 LenC2= 4054 LenP2D= 14407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.10D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.725359286030 -532.547015333339 0.178343952691 -532.880143281499 -0.333127948160 -532.933402639690 -0.053259358191 -532.960198420893 -0.026795781203 -532.963312564295 -0.003114143402 -532.963558747635 -0.000246183340 -532.963604835157 -0.000046087523 -532.963609421797 -0.000004586640 -532.963684333228 -0.000074911432 -532.963684269088 0.000000064141 -532.963684478438 -0.000000209350 -532.963684516334 -0.000000037896 -532.963684540567 -0.000000024233 -532.963684540991 -0.000000000424 -532.963684541093 -0.000000000102 -532.963684541086 0.000000000007 -532.963684541096 -0.000000000010 -532.963684541 18 5.303468602613e+02 -2.561217314142e+03 8.379450517704e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.26D+02 1.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 7.45D+01 2.22D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.79D-01 5.96D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.41D-04 1.20D-03. 44 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 3.00D-08 2.11D-05. 5 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.48D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 6.22D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.563 -1.928 109.213 -4.910 -2.651 64.066 290.198 -14.193 218.209 -15.720 -13.394 108.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561S 2017-04-14T09:29:41.000+02:00 -18.74399 -14.06237 -14.05989 -10.01181 -9.95368 -9.95274 -9.92191 -9.91191 -9.91114 -9.91026 -9.90831 -9.90455 -0.97095 -0.92906 -0.79609 -0.75873 -0.72782 -0.67994 -0.66438 -0.59623 -0.56733 -0.55661 -0.54176 -0.49752 -0.45034 -0.44884 -0.42815 -0.40609 -0.39713 -0.39179 -0.38202 -0.37833 -0.36666 -0.35097 -0.34607 -0.32452 -0.31862 -0.30731 -0.27712 -0.23559 -0.23097 -0.21301 -0.17655 -0.04409 -0.03720 -0.02842 0.04528 0.06695 0.07651 0.08620 0.09759 0.10326 0.11125 0.12520 0.13250 0.13728 0.15331 0.15930 0.16800 0.17842 0.19257 0.20222 0.21882 0.22604 0.23469 0.24827 0.26041 0.26635 0.28265 0.28617 0.29524 0.30564 0.33349 0.33681 0.34397 0.34790 0.35832 0.36170 0.36467 0.37420 0.38946 0.39857 0.40568 0.40895 0.42096 0.43313 0.44333 0.45667 0.46621 0.48864 0.50164 0.51857 0.55229 0.58971 0.60135 0.61879 0.62369 0.64747 0.65805 0.67246 0.69930 0.75239 0.77476 0.78085 0.81003 0.83453 0.85188 0.88861 0.90244 0.92862 0.93097 0.94483 0.96544 0.98227 1.00791 1.04411 1.09562 1.11820 1.12224 1.15636 1.19718 1.24134 1.30595 1.33041 1.34967 1.48497 1.51792 1.65411 22.28356 22.39827 22.52749 22.54761 22.55319 22.62221 22.63621 22.67340 22.76575 31.43556 31.52766 41.54081 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 O N N C C C C C C C C C H H H H H H H H H H -0.233415 -0.125792 -0.378101 -0.432266 -0.515839 0.428472 0.177513 -0.388404 -0.387797 -0.205026 -0.203195 -0.261100 0.246926 0.249594 0.255533 0.259650 0.344767 0.234922 0.252413 0.225497 0.225893 0.229757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.233415 -0.125792 -0.033335 0.064253 -0.000656 0.428472 0.177513 -0.153483 -0.135384 0.020471 0.022698 -0.031343 0.00000 -9.19814032e-01 9.56150235e-01 -5.87437293e-03 1.60563334e+02 -1.92762501e+00 1.09212597e+02 -4.90971912e+00 -2.65145201e+00 6.40664392e+01 -7.6506 0.0006 0.0007 0.0008 2.4857 5.7636 48.3698 65.3492 113.3491 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 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