Gaussian 09 GINC-KIMIK2027 CBGUSER 000149062 EM64L-G09RevD.01 31-Jul-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 180.12249999999995 0 1 AuxInfo=1/0/N:14,6,7,8,9,12,10,13,11,4,5,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONNN2N2CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2;s2s6;s3;s3s8;s2s4;s3s4s5;s10;s1s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14028.inp" -scrdir="/scratch/" chk=000149062.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 000149062 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 12 12 14 14 14 13 14 6 7 10 8 9 11 10 11 11 13 7 15 16 17 18 9 19 20 21 22 12 13 23 24 25 26 1.3697 1.4229 1.4686 1.4686 1.4176 1.4686 1.4686 1.4176 1.3493 1.3466 1.3467 1.3494 1.4853 1.0803 1.0797 1.0799 1.08 1.4852 1.0805 1.0795 1.0799 1.0802 1.38 1.38 1.0833 1.094 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 7 8 9 10 11 2 2 7 7 15 2 2 6 6 17 3 3 9 9 19 3 3 8 8 21 2 2 4 3 3 4 10 10 13 1 1 5 1 1 1 24 24 25 1 2 2 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 10 10 11 11 11 13 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 4 12 12 4 5 5 13 23 23 5 12 12 24 25 26 25 26 26 116.7554 120.8011 120.7807 120.799 120.7755 114.958 114.9486 112.6777 116.1392 118.5985 119.3175 117.0626 115.5557 112.6954 119.3107 118.6715 117.2722 112.6568 116.4124 118.5504 119.3904 116.9261 115.6959 112.6832 119.3807 118.6454 117.1809 118.8337 117.4144 123.7519 116.5276 116.5198 126.9526 115.6339 122.5532 121.8129 117.0529 119.1921 123.7551 107.9166 111.0147 111.0135 107.9426 107.9435 110.8623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 10 10 10 10 6 6 7 7 11 11 11 11 8 8 9 9 11 11 10 10 13 13 11 11 15 15 16 16 19 19 20 20 2 2 4 4 10 10 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 13 13 14 14 14 6 6 7 7 10 10 10 10 8 8 9 9 11 11 11 11 10 10 11 11 11 11 13 13 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 5 12 24 25 26 15 16 17 18 4 12 4 12 19 20 21 22 4 5 4 5 2 12 3 5 3 4 1 12 17 18 17 18 21 22 21 22 13 23 13 23 1 5 1 5 -0.0101 179.9991 -179.9906 61.9078 -61.8887 138.6924 -0.2735 0.0536 -138.5814 30.0221 -149.9955 -42.1051 137.8773 138.7467 -0.2984 0.0288 -138.6088 30.0013 -150.0037 -42.116 137.8789 179.9877 0.0065 179.9861 -0.0082 -179.9896 0.0048 -179.9895 0.0008 -154.9365 0.0132 -0.7171 154.2325 -154.7953 0.0131 -0.8801 153.9284 -179.9833 0.0108 -0.0018 179.9923 179.9881 -0.0021 -0.0061 -179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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= 5886 NPrTT= 30220 LenC2= 5476 LenP2D= 18698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.65D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00595 0.01103 0.01396 0.02082 0.02149 0.02209 0.02361 0.02374 0.02391 0.02526 0.02606 0.02775 0.03006 0.03630 0.03733 0.03867 0.03878 0.04413 0.05037 0.05184 0.08661 0.10369 0.10806 0.11310 0.11888 0.12316 0.12367 0.12466 0.14539 0.15876 0.15975 0.16012 0.16116 0.16149 0.18487 0.19038 0.23690 0.24438 0.24698 0.25138 0.25451 0.26281 0.28997 0.29385 0.31282 0.31509 0.32722 0.34009 0.34217 0.34263 0.34446 0.35444 0.35647 0.35880 0.35962 0.35990 0.35999 0.36010 0.36048 0.36220 0.36487 0.40706 0.42051 0.45091 0.46962 0.47788 0.52333 0.52466 0.53860 0.56325 0.58942 RFO step: Lambda=-1.14999379D-06. 1 2 3 0.00154525 0.00000204 0.00000000 0.00001227 0.00001219 0.00001219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.61704 2.79329 2.79810 2.81401 2.65175 2.79391 2.79582 2.63991 2.59639 2.57919 2.59719 2.56672 2.90263 2.06806 2.07128 2.07452 2.06826 2.90933 2.06816 2.07196 2.07255 2.06806 2.67862 2.67203 2.06028 2.07835 2.08439 2.08486 2.03849 2.16543 2.18326 2.19026 2.19529 2.02464 2.01438 2.01940 2.04454 2.08870 2.06093 2.01317 2.05285 2.02516 2.04768 2.09267 2.01509 2.02149 2.04672 2.09024 2.06112 2.01255 2.04728 2.02421 2.05575 2.09296 2.01297 2.03688 2.10649 2.13813 2.04073 2.03251 2.20838 2.02054 2.14154 2.12068 2.07881 2.04473 2.15964 1.81897 1.93173 1.93131 1.94268 1.93997 1.89877 0.01202 -3.13353 3.11431 1.02416 -1.08214 2.33847 -0.12806 0.12464 -2.36591 -0.78011 2.42229 -2.13840 1.06400 2.32698 -0.14450 0.14429 -2.33271 -0.87228 2.32553 -2.26234 0.93548 -3.06807 0.01153 -3.05622 0.02273 3.04370 -0.03550 -3.13109 0.01473 -2.59789 -0.00116 0.01301 2.60974 -2.61011 -0.00158 0.00283 2.61136 3.04856 -0.06196 -0.02862 -3.13914 -3.12270 0.01474 -0.01177 3.12566 -0.00001 0.00005 -0.00004 0.00003 -0.00007 -0.00001 0.00017 0.00028 -0.00012 0.00014 -0.00042 0.00024 -0.00011 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00002 0.00007 -0.00014 0.00000 0.00005 -0.00004 -0.00003 0.00003 0.00013 0.00009 0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00008 -0.00004 -0.00004 0.00004 -0.00006 0.00008 -0.00011 0.00001 0.00004 0.00002 0.00004 0.00001 -0.00005 0.00005 -0.00005 0.00000 -0.00008 0.00005 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00008 -0.00005 0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00008 -0.00004 0.00004 0.00000 0.00003 -0.00005 -0.00004 -0.00003 0.00002 0.00006 0.00005 0.00007 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00007 0.00001 -0.00006 0.00002 0.00002 0.00005 -0.00013 -0.00013 -0.00001 -0.00008 -0.00019 0.00051 -0.00022 0.00017 -0.00026 0.00024 -0.00022 -0.00009 -0.00006 0.00005 -0.00005 0.00007 -0.00014 0.00004 -0.00002 0.00000 -0.00005 -0.00031 0.00000 -0.00004 -0.00006 -0.00004 -0.00014 -0.00009 0.00051 -0.00085 -0.00007 -0.00002 0.00013 0.00055 -0.00049 0.00038 -0.00053 0.00006 -0.00022 0.00066 -0.00015 0.00050 -0.00048 0.00072 -0.00077 0.00130 -0.00093 -0.00018 0.00044 0.00064 -0.00026 0.00007 -0.00044 -0.00008 -0.00013 0.00017 -0.00051 0.00063 -0.00014 -0.00007 -0.00005 0.00012 -0.00010 0.00013 -0.00003 0.00002 -0.00007 -0.00013 0.00000 -0.00003 0.00020 -0.00054 0.00007 -0.00025 -0.00022 -0.00034 -0.00086 -0.00106 -0.00017 0.00005 0.00236 0.00303 0.00215 0.00282 -0.00145 -0.00105 -0.00036 -0.00112 -0.00124 -0.00096 -0.00099 -0.00071 0.00084 0.00014 -0.00060 -0.00089 0.00061 0.00093 0.00042 -0.00023 0.00033 -0.00008 0.00016 -0.00024 0.00090 -0.00053 0.00121 -0.00023 -0.00028 -0.00031 0.00044 0.00040 -0.00104 -0.00040 -0.00100 -0.00036 -0.00001 -0.00005 -0.00055 -0.00032 -0.00039 0.00008 0.00020 0.00022 -0.00009 0.00023 -0.00075 0.00030 0.00009 0.00003 0.00009 0.00001 0.00009 -0.00004 0.00004 0.00010 0.00002 0.00005 0.00027 -0.00014 -0.00001 0.00015 -0.00007 -0.00004 0.00028 0.00121 0.00132 0.00003 -0.00030 -0.00012 -0.00004 -0.00013 0.00009 0.00017 -0.00002 -0.00006 0.00038 -0.00035 0.00024 0.00012 -0.00018 0.00061 -0.00014 -0.00001 -0.00040 0.00000 0.00022 -0.00080 0.00027 0.00052 -0.00021 0.00025 -0.00008 -0.00017 -0.00021 -0.00012 0.00033 0.00015 -0.00013 -0.00001 -0.00014 0.00028 -0.00013 -0.00005 0.00020 0.00001 -0.00027 -0.00033 0.00041 -0.00079 0.00057 -0.00038 -0.00013 -0.00079 -0.00167 -0.00150 0.00124 0.00154 0.00105 0.00100 -0.00066 -0.00070 0.00069 0.00003 -0.00017 0.00107 0.00017 0.00010 0.00043 0.00037 -0.00023 -0.00018 -0.00028 -0.00023 0.00053 0.00048 0.00112 -0.00034 0.00003 0.00032 0.00019 0.00048 0.00093 0.00205 0.00009 0.00121 0.00037 -0.00009 0.00031 -0.00016 -0.00146 -0.00003 -0.00101 0.00043 0.00000 0.00000 -0.00069 -0.00046 -0.00040 -0.00003 -0.00002 0.00073 -0.00031 0.00040 -0.00101 0.00053 -0.00013 -0.00006 0.00002 0.00006 0.00004 0.00008 -0.00010 0.00014 0.00001 0.00005 0.00022 -0.00045 -0.00001 0.00011 -0.00013 -0.00008 0.00014 0.00113 0.00184 -0.00076 -0.00032 -0.00015 0.00008 0.00042 -0.00040 0.00055 -0.00055 0.00000 0.00016 0.00031 0.00009 0.00062 -0.00066 0.00133 -0.00091 0.00130 -0.00134 -0.00019 0.00067 -0.00016 0.00000 0.00060 -0.00066 0.00017 -0.00021 0.00000 -0.00071 0.00051 0.00019 0.00008 -0.00018 0.00012 -0.00025 0.00042 -0.00016 -0.00003 0.00013 -0.00012 -0.00027 -0.00035 0.00062 -0.00133 0.00064 -0.00063 -0.00035 -0.00113 -0.00253 -0.00256 0.00106 0.00159 0.00340 0.00403 0.00150 0.00213 -0.00075 -0.00101 -0.00053 -0.00006 -0.00111 -0.00089 -0.00052 -0.00030 0.00060 -0.00004 -0.00089 -0.00112 0.00114 0.00142 0.00155 -0.00056 0.00035 0.00024 0.00035 0.00024 0.00183 0.00152 0.00130 0.00099 0.00009 -0.00041 0.00075 0.00025 -0.00250 -0.00043 -0.00201 0.00006 2.61704 2.79329 2.79742 2.81355 2.65134 2.79388 2.79581 2.64064 2.59608 2.57959 2.59618 2.56725 2.90250 2.06799 2.07131 2.07458 2.06830 2.90941 2.06806 2.07210 2.07256 2.06811 2.67883 2.67159 2.06027 2.07845 2.08427 2.08479 2.03863 2.16655 2.18509 2.18950 2.19498 2.02449 2.01446 2.01982 2.04413 2.08924 2.06038 2.01317 2.05302 2.02547 2.04777 2.09329 2.01444 2.02281 2.04581 2.09154 2.05977 2.01236 2.04795 2.02404 2.05575 2.09356 2.01232 2.03706 2.10628 2.13813 2.04002 2.03302 2.20857 2.02062 2.14136 2.12079 2.07857 2.04514 2.15948 1.81893 1.93185 1.93119 1.94241 1.93961 1.89939 0.01069 -3.13289 3.11368 1.02380 -1.08327 2.33594 -0.13062 0.12570 -2.36432 -0.77670 2.42632 -2.13690 1.06612 2.32623 -0.14552 0.14376 -2.33278 -0.87339 2.32464 -2.26286 0.93517 -3.06746 0.01148 -3.05710 0.02160 3.04485 -0.03408 -3.12954 0.01417 -2.59754 -0.00092 0.01336 2.60998 -2.60828 -0.00006 0.00413 2.61235 3.04866 -0.06237 -0.02787 -3.13889 -3.12520 0.01431 -0.01378 3.12573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000415 0.000070 0.005971 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.738716e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 12 12 14 14 14 13 14 6 7 10 8 9 11 10 11 11 13 7 15 16 17 18 9 19 20 21 22 12 13 23 24 25 26 1.3849 1.4781 1.4807 1.4891 1.4032 1.4785 1.4795 1.397 1.3739 1.3648 1.3744 1.3582 1.536 1.0944 1.0961 1.0978 1.0945 1.5396 1.0944 1.0964 1.0967 1.0944 1.4175 1.414 1.0903 1.0998 1.103 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 6 7 8 9 10 11 2 2 7 7 15 2 2 6 6 17 3 3 9 9 19 3 3 8 8 21 2 2 4 3 3 4 10 10 13 1 1 5 1 1 1 24 24 25 1 2 2 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 10 10 11 11 11 13 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 4 12 12 4 5 5 13 23 23 5 12 12 24 25 26 25 26 26 116.7971 124.0698 125.0914 125.4928 125.7811 116.0033 115.4154 115.703 117.1432 119.6736 118.0825 115.3463 117.6199 116.033 117.3237 119.901 115.4563 115.8227 117.2684 119.7617 118.0932 115.3104 117.3003 115.9784 117.7857 119.9179 115.3349 116.7048 120.6931 122.5056 116.9254 116.454 126.5307 115.7685 122.7012 121.5058 119.1072 117.1542 123.7382 104.2192 110.6798 110.6561 111.3076 111.152 108.7918 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 14 13 13 13 10 10 10 10 6 6 7 7 11 11 11 11 8 8 9 9 11 11 10 10 13 13 11 11 15 15 16 16 19 19 20 20 2 2 4 4 10 10 23 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 13 13 14 14 14 6 6 7 7 10 10 10 10 8 8 9 9 11 11 11 11 10 10 11 11 11 11 13 13 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 5 12 24 25 26 15 16 17 18 4 12 4 12 19 20 21 22 4 5 4 5 2 12 3 5 3 4 1 12 17 18 17 18 21 22 21 22 13 23 13 23 1 5 1 0.6885 -179.5382 178.437 58.6799 -62.0021 133.9842 -7.3372 7.1412 -135.5564 -44.6968 138.7869 -122.5212 60.9624 133.326 -8.2794 8.2672 -133.6546 -49.9782 133.2431 -129.6225 53.5988 -175.7874 0.6604 -175.1082 1.3021 174.3914 -2.0337 -179.3983 0.8442 -148.848 -0.0665 0.7456 149.5271 -149.5482 -0.0906 0.1623 149.6199 174.6698 -3.5498 -1.6398 -179.8594 -178.9173 0.8445 -0.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 180.12249999999995 AuxInfo=1/0/N:14,6,7,8,9,12,10,13,11,4,5,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONNN2N2CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2;s2s6;s3;s3s8;s2s4;s3s4s5;s10;s1s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761254 0.000000 4.670213 4.733193 0.000000 4.099010 2.382187 2.351178 0.000000 2.319094 4.146966 2.351198 2.409878 0.000000 6.016478 1.468584 5.071125 2.891417 5.066919 0.000000 5.954343 1.468557 5.141494 2.954215 5.065180 1.485321 0.000000 5.932883 5.047857 1.468632 2.844101 3.654380 5.110749 5.035101 0.000000 5.869595 5.120985 1.468601 2.909258 3.602049 5.037578 5.380301 1.485248 0.000000 3.598577 1.417550 3.564528 1.349271 2.729504 2.509619 2.509342 4.168495 4.211572 0.000000 3.523047 3.581972 1.417579 1.346606 1.346748 4.211392 4.251174 2.509660 2.509341 2.273150 0.000000 2.371563 2.390673 4.102798 2.407087 2.407163 3.692716 3.640126 5.016085 5.015502 1.380023 2.685219 0.000000 1.369730 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85942 0.94450 0.87234 0.97542 1.20315 1.28547 0.12074 0.37048 0.46202 1.15951 0.83050 0.85431 0.80378 0.86746 1.18849 0.94885 -0.06420 0.39125 0.17894 1.15950 0.83053 0.85679 0.77688 1.11239 0.94904 0.94516 0.20640 0.07561 0.17068 1.15964 0.83035 0.87967 0.72368 1.09544 0.98760 0.89482 0.19975 -0.00254 0.31592 1.15968 0.83030 0.88711 0.72036 1.08689 0.98987 0.88748 0.16335 -0.04978 0.29707 1.17423 0.81424 0.75369 0.59450 0.82105 0.97036 0.88594 0.12559 0.20917 0.08989 1.17424 0.81422 0.75443 0.59628 0.82495 0.97102 0.87799 0.13236 0.21249 0.08901 1.17424 0.81424 0.75460 0.59053 0.85819 0.93297 0.88565 0.12719 0.20445 0.08996 1.17425 0.81423 0.75553 0.59228 0.86466 0.92976 0.87874 0.13144 0.21209 0.08878 1.17442 0.81401 0.78905 0.25683 0.90904 0.88047 0.77337 -0.01107 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AuxInfo=1/0/N:14,6,7,8,9,12,10,13,11,4,5,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONNN2N2CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2;s2s6;s3;s3s8;s2s4;s3s4s5;s10;s1s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835218 0.000000 4.718403 4.718187 0.000000 4.157824 2.364251 2.353966 0.000000 2.364897 4.188620 2.356072 2.446404 0.000000 6.089128 1.480691 5.183536 2.999022 5.182036 0.000000 5.524061 1.489109 5.878867 3.588148 5.241664 1.536007 0.000000 5.969076 5.258135 1.478473 3.049987 3.635372 5.557136 6.521771 0.000000 5.321079 5.932674 1.479486 3.616501 3.076240 6.496886 7.200631 1.539553 0.000000 3.657974 1.403244 3.591691 1.373950 2.788504 2.547447 2.566918 4.386153 4.792905 0.000000 3.589233 3.594249 1.396980 1.364849 1.374376 4.331774 4.764506 2.556517 2.560726 2.322681 0.000000 2.388432 2.451300 4.128184 2.447461 2.444893 3.738834 3.228913 5.169795 5.173086 1.417463 2.734265 0.000000 1.384878 3.700167 3.574607 2.773095 1.358248 4.895187 4.572131 4.789476 4.392424 2.398163 2.309994 1.413979 0.000000 1.478145 6.124366 4.884658 5.014032 2.715272 7.319688 6.896075 6.141635 5.154912 4.836329 4.089430 3.730311 2.438966 0.000000 6.985207 2.189900 5.808866 3.704418 6.010029 1.094369 2.285017 5.932709 7.023236 3.380964 5.068302 4.613353 5.776606 8.215415 0.000000 6.198610 2.207864 4.736049 2.848965 5.036720 1.096076 2.268428 5.149028 6.125296 2.776499 4.077054 3.999688 4.953586 7.306643 1.850951 0.000000 5.253096 2.222231 5.940992 3.823362 5.146245 2.261072 1.097787 6.780787 7.325437 2.813314 4.820409 3.184433 4.418672 6.593899 3.179265 2.555923 0.000000 6.130542 2.201347 6.846628 4.511363 6.097483 2.287640 1.094479 7.422714 8.110868 3.406591 5.692896 3.900956 5.305177 7.563244 2.623386 3.188154 1.853615 0.000000 6.877933 5.854170 2.189354 3.730184 4.519356 5.897669 7.004377 1.094423 2.289270 5.102971 3.384398 5.996335 5.678401 7.031790 6.215843 5.338378 7.233026 7.938561 0.000000 6.102736 4.884786 2.207590 2.957353 3.911797 5.237234 6.245233 1.096435 2.272047 4.186370 2.800775 5.071805 4.884419 6.431317 5.460101 5.017040 6.672412 7.041675 1.850932 0.000000 5.005497 6.037935 2.209113 3.879226 3.008382 6.806653 7.386108 2.268772 1.096748 4.874368 2.807900 5.078415 4.217502 4.773322 7.306183 6.598614 7.573518 8.211359 3.187902 2.567143 0.000000 5.900626 6.867433 2.192022 4.512947 3.744550 7.357224 8.060503 2.290965 1.094369 5.693679 3.390547 6.001386 5.101257 5.515253 7.922309 6.877527 8.089707 9.015230 2.628644 3.191728 1.851402 0.000000 2.633255 2.738845 5.218134 3.441572 3.425862 4.045883 3.132397 6.241863 6.240907 2.206280 3.824412 1.090253 2.190712 4.104416 4.883309 4.478184 3.032345 3.556928 7.066418 6.086072 6.085488 7.065082 0.000000 2.047716 6.882036 5.983288 6.004085 3.786798 8.118603 7.533816 7.237519 6.226428 5.675475 5.156630 4.435959 3.305890 1.099813 9.025097 8.162007 7.177002 8.112551 8.130895 7.503645 5.797969 6.547615 4.576721 0.000000 2.133798 6.355016 4.563604 5.006654 2.669541 7.394478 7.073514 5.914292 4.878111 5.013617 3.965446 4.064202 2.734397 1.103013 8.342103 7.217962 6.668181 7.851732 6.688985 6.381938 4.700722 5.065250 4.571281 1.818751 0.000000 2.133692 6.342784 4.658475 5.040007 2.705467 7.574392 7.304199 5.744854 4.644077 5.034342 4.011316 4.084270 2.757558 1.103261 8.382936 7.591728 7.147346 7.962721 6.694075 5.973999 4.076819 5.028452 4.577278 1.817265 1.793831 0.000000 0.7860871 0.5602259 0.3356337 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5886 NPrTT= 30220 LenC2= 5437 LenP2D= 18366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -643.215464508742 -643.286223246624 -0.070758737882 -643.399022147370 -0.112798900746 -643.402415285778 -0.003393138408 -643.406984964743 -0.004569678965 -643.407411105410 -0.000426140667 -643.407454332692 -0.000043227282 -643.407458488517 -0.000004155826 -643.407372852411 0.000085636106 -643.407372975808 -0.000000123397 -643.407373018905 -0.000000043097 -643.407373135923 -0.000000117018 -643.407373139835 -0.000000003912 -643.407373140014 -0.000000000179 -643.407373140073 -0.000000000059 -643.407373140086 -0.000000000013 -643.407373140 16 6.416087384778e+02 -3.268049782866e+03 1.099156809689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76559865e-01 1.14542583e-01 2.07109896e-03 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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015755564 -0.025509028 0.000864565 -0.024883057 -0.032573274 0.007088094 -0.043771628 -0.001630665 -0.007157902 0.003881514 0.001713494 0.000100343 -0.001688239 0.006763525 0.000328381 0.007829682 0.006611926 0.016194097 0.006410136 0.001043054 -0.018717664 0.008908101 0.002447310 -0.015881634 0.003207516 0.004704274 0.018356958 0.026378235 -0.009964995 -0.000515514 0.005689176 0.023585514 0.000318028 0.000737448 -0.022360351 0.000080385 -0.028817570 0.008814694 -0.000605877 -0.026266936 0.012074233 -0.000518050 0.006857502 -0.003953914 0.007456196 0.003455967 0.011246084 0.002451344 0.003865513 0.010498101 -0.005772198 0.006743694 -0.005110319 -0.007663371 0.000276273 0.007838566 -0.007433995 0.011313118 -0.003988393 -0.002362426 0.011091633 -0.003236221 0.005590418 -0.000435816 0.008496678 0.007664853 0.002238609 -0.003550380 0.000339915 -0.000738547 -0.008560115 0.000237544 0.001018362 0.007287760 -0.001782142 0.000943748 0.007312444 0.001339651 0.043771628 0.011919248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -643.440234356656 -643.440277806581 -0.000043449925 -643.440276592984 0.000001213596 -643.440283964867 -0.000007371882 -643.440283972622 -0.000000007755 -643.440284211022 -0.000000238401 -643.440284258637 -0.000000047615 -643.440284267348 -0.000000008711 -643.440284267887 -0.000000000539 -643.440284267976 -0.000000000090 -643.440284267986 -0.000000000010 -643.440284268 11 6.405677871201e+02 -3.227856002029e+03 1.079983407984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V V V -18.794006 -14.023320 -14.019713 -13.989966 -13.986770 -9.995396 -9.994709 -9.978372 -9.944343 -9.939807 -9.939602 -9.939039 -9.938251 -9.900905 -0.978345 -0.928544 -0.911273 -0.873476 -0.804736 -0.731437 -0.665898 -0.656890 -0.625523 -0.570983 -0.570661 -0.542415 -0.530556 -0.491080 -0.481955 -0.459908 -0.448849 -0.445407 -0.431692 -0.409773 -0.407740 -0.373678 -0.369337 -0.344926 -0.341893 -0.326949 -0.317864 -0.311102 -0.309674 -0.303679 -0.292417 -0.289138 -0.249927 -0.221807 -0.204004 -0.199315 -0.183745 -0.042401 -0.038046 0.046047 0.053471 0.057959 0.069847 0.078511 0.088322 0.092676 0.100502 0.103232 0.109840 0.111863 0.138783 0.148108 0.157262 0.173740 0.182064 0.187428 0.199645 0.209048 0.211217 0.214746 0.222655 0.229522 0.235414 0.250800 0.253776 0.255800 0.258197 0.266916 0.273557 0.275274 0.282141 0.291860 0.303548 0.307376 0.325831 0.328017 0.341909 0.345375 0.358479 0.366935 0.376183 0.382403 0.389763 0.398724 0.400039 0.409723 0.432920 0.442426 0.453447 0.457709 0.470541 0.497797 0.510429 0.523650 0.553435 0.587488 0.614039 0.648612 0.666191 0.690148 0.702642 0.715622 0.744915 0.756474 0.789151 0.817527 0.820428 0.823976 0.840612 0.853988 0.859623 0.880174 0.893618 0.909439 0.929593 0.957161 0.999356 1.030550 1.039759 1.056395 1.062705 1.084411 1.095537 1.100230 1.104993 1.163269 1.192880 1.210838 1.220497 1.248132 1.326729 1.368938 1.413869 1.479201 1.517605 1.773478 22.341307 22.452641 22.466762 22.470529 22.516470 22.524416 22.571600 22.576274 22.708381 31.482773 31.515862 31.563670 31.578765 41.551642 29.116231 22.045990 22.045765 22.045056 22.045335 15.957421 15.956699 15.956927 15.957716 15.958495 15.957789 15.957508 15.957587 15.953436 2.469042 1.851446 1.806143 1.864612 2.130506 1.760564 1.738153 1.780363 1.675728 1.437240 1.441753 1.806367 1.686575 1.385664 1.588362 1.331771 1.127554 1.142117 1.548657 1.230093 1.392174 1.343480 1.222688 1.075526 1.072835 1.621001 1.618541 1.483440 1.426930 1.528033 1.410479 2.145200 1.877219 2.013191 1.843355 1.825196 1.669944 1.852568 1.898565 1.748300 1.855957 1.700966 1.771037 1.632532 1.363628 1.451405 1.372887 1.180652 1.416302 1.203318 1.419125 1.507460 1.540684 1.727955 1.074838 1.454013 1.816022 1.273954 1.141494 1.402812 1.451961 1.411253 1.327033 1.558082 1.122617 1.471811 1.692511 1.344288 1.708524 1.499754 1.448561 1.623169 1.792599 1.617293 1.734929 1.779014 1.990980 2.230974 1.647071 2.210814 2.344645 2.206883 2.737557 1.841307 2.038265 1.803392 2.445105 2.055843 2.851496 2.132263 1.573679 2.052387 2.251471 1.787363 2.728361 3.582184 2.405033 2.125923 2.332824 2.229227 2.185059 2.142960 2.425177 2.191613 2.453978 2.534738 2.414516 2.579388 2.361149 2.734794 2.839685 2.882096 2.768477 2.875854 2.672961 2.659860 2.795926 2.586152 2.568730 2.652046 2.508687 2.656877 2.648955 2.650628 2.585916 2.468827 2.680854 2.562626 2.844440 2.851463 3.389660 3.325759 4.044580 4.272452 4.331910 5.403022 57.403561 57.407026 57.410637 57.404647 57.398574 57.391605 57.377818 57.377667 57.391563 80.071315 80.071445 80.073119 80.070300 105.842316 6.405677871201D+02 PT2672.700S 2017-07-31T04:49:21.000+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 23 24 25 26 O N N N N C C C C C C C C C H H H H H H H H H H H H -0.225785 -0.158872 -0.082974 -0.084320 0.027667 -0.438657 -0.447012 -0.432014 -0.441765 0.176161 -0.183657 -0.410130 0.216380 -0.529498 0.248170 0.257545 0.253767 0.250242 0.247129 0.253794 0.249268 0.249678 0.292454 0.232341 0.240409 0.239678 0.00000 -9.99540 -9.99471 -9.97837 -9.94434 -9.93981 -9.93960 -9.93904 -9.93825 -9.90091 -0.97835 -0.92854 -0.91127 -0.87348 -0.80474 -0.73144 -0.66590 -0.65689 -0.62552 -0.57098 -0.57066 -0.54241 -0.53056 -0.49108 -0.48195 -0.45991 -0.44885 -0.44541 -0.43169 -0.40977 -0.40774 -0.37368 -0.36934 -0.34493 -0.34189 -0.32695 -0.31786 -0.31110 -0.30967 -0.30368 -0.29242 -0.28914 -0.24993 -0.22181 -0.20400 -0.19932 -0.18374 -0.04240 -0.03805 0.04605 0.05347 0.05796 0.06985 0.07851 0.08832 0.09268 0.10050 0.10323 0.10984 0.11186 0.13878 0.14811 0.15726 0.17374 0.18206 0.18743 0.19964 0.20905 0.21122 0.21475 0.22266 0.22952 0.23541 0.25080 0.25378 0.25580 0.25820 0.26692 0.27356 0.27527 0.28214 0.29186 0.30355 0.30738 0.32583 0.32802 0.34191 0.34537 0.35848 0.36693 0.37618 0.38240 0.38976 0.39872 0.40004 0.40972 0.43292 0.44243 0.45345 0.45771 0.47054 0.49780 0.51043 0.52365 0.55344 0.58749 0.61404 0.64861 0.66619 0.69015 0.70264 0.71562 0.74492 0.75647 0.78915 0.81753 0.82043 0.82398 0.84061 0.85399 0.85962 0.88017 0.89362 0.90944 0.92959 0.95716 0.99936 1.03055 1.03976 1.05639 1.06271 1.08441 1.09554 1.10023 1.10499 1.16327 1.19288 1.21084 1.22050 1.24813 1.32673 1.36894 1.41387 1.47920 1.51760 1.77348 22.34131 22.45264 22.46676 22.47053 22.51647 22.52442 22.57160 22.57627 22.70838 31.48277 31.51586 31.56367 31.57876 41.55164 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85934 0.94848 0.89189 0.96005 1.17736 1.29113 0.14639 0.38042 0.47320 1.15948 0.83065 0.84872 0.79443 0.92542 0.96912 1.10695 0.03320 0.12435 0.33898 1.15945 0.83071 0.84986 0.76123 0.97510 0.92259 1.11597 0.13477 -0.01564 0.34259 1.15967 0.83039 0.88048 0.73236 1.08224 0.95427 0.91650 0.20599 -0.01859 0.31103 1.15964 0.83042 0.87626 0.72994 1.05689 0.98096 0.92793 0.16873 0.01632 0.32938 1.17431 0.81433 0.75257 0.60447 0.84716 0.89235 0.89900 0.11677 0.11703 0.18349 1.17432 0.81433 0.75105 0.61257 0.88656 0.86764 0.88278 0.16649 0.10471 0.16553 1.17431 0.81433 0.75269 0.60430 0.86357 0.87497 0.89861 0.08113 0.15999 0.18044 1.17432 0.81433 0.75254 0.60323 0.87126 0.86905 0.89616 0.08921 0.15673 0.17600 1.17444 0.81414 0.78099 0.29169 0.88906 0.87487 0.78092 0.03731 -0.06148 0.21703 1.17440 0.81432 0.78167 0.31240 0.87967 0.86533 0.79884 0.28645 -0.00706 0.21639 1.17421 0.81420 0.73948 0.51220 0.87892 0.93646 0.85482 0.05053 0.22131 0.27100 1.17446 0.81408 0.78771 0.24563 0.83777 0.88857 0.78910 0.00753 0.03420 0.19889 1.17437 0.81430 0.75214 0.67280 0.75734 0.89209 0.97720 0.11468 0.14770 0.20734 0.51465 0.24562 0.51024 0.23702 0.51150 0.25064 0.51445 0.24401 0.51465 0.24650 0.51092 0.24274 0.51152 0.24848 0.51462 0.24665 0.50757 0.23282 0.51390 0.25856 0.51010 0.25012 0.51086 0.25545 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 N N C C C C C C C C C H H H H H H H H H H H H -0.260598 -0.131303 -0.076632 -0.054344 -0.076475 -0.401479 -0.425969 -0.404351 -0.402826 0.201034 -0.122406 -0.453142 0.222048 -0.509967 0.239732 0.252733 0.237862 0.241541 0.238841 0.246341 0.240000 0.238737 0.259610 0.227536 0.239782 0.233692 0.00000 1.14818717e-01 1.26899228e-01 -2.11970160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2918 0.3225 -0.0539 0.4383 -69.9867 -71.8438 -82.8284 -5.5082 -3.2282 6.4349 4.8996 3.0425 -7.9421 -5.5082 -3.2282 6.4349 -46.8602 2.8526 -0.8782 8.9461 -15.0462 -5.3446 -12.5978 -4.1316 1.6146 3.7260 -1824.1839 -1780.9195 -173.1059 153.1982 63.4275 122.5845 -112.1985 54.8345 -109.9678 -649.1984 -387.5228 -372.9872 -33.4518 11.3077 60.1534 0 -643.4402843 6.728E-9 1.41E-4 3.6427248,2.2620403,-5.9047651,-4.0952223,-2.4001,4.7841931 C01 [X(C9H12N4O1)] 0.1148187 0.1268992 -0.021197 @ 0.000026381 0.000024887 -0.000066955 -0.000113940 0.000057923 -0.000230511 0.000173373 0.000149064 -0.000053836 0.000117853 -0.000147012 -0.000020617 0.000421351 0.000381560 -0.000075541 0.000009297 -0.000125094 0.000163916 0.000082859 0.000137995 -0.000006587 0.000005241 0.000125627 -0.000223326 -0.000006163 0.000006333 0.000170687 0.000145902 0.000152319 0.000031214 -0.000598896 -0.000402380 -0.000006124 -0.000161048 0.000073763 0.000004656 0.000069108 -0.000388679 0.000238106 0.000035250 0.000189733 -0.000042291 -0.000001931 0.000008488 -0.000013664 -0.000029054 -0.000012358 -0.000015508 -0.000003570 -0.000053173 0.000002432 -0.000020679 -0.000028568 -0.000002589 0.000060793 -0.000007731 0.000058343 -0.000062833 -0.000050298 0.000047868 -0.000037510 0.000065775 0.000007400 -0.000045244 -0.000003738 -0.000003528 0.000013171 -0.000001216 0.000009877 -0.000046919 -0.000012492 0.000001119 -0.000023050 -0.000067136 0.000002967 -0.000009742 -0.000073592 0.000022491 180.12249999999995 AuxInfo=1/0/N:14,6,7,8,9,12,10,13,11,4,5,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONNN2N2CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2;s2s6;s3;s3s8;s2s4;s3s4s5;s10;s1s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149062 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:14,6,7,8,9,12,10,13,11,4,5,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONNN2N2CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2;s2s6;s3;s3s8;s2s4;s3s4s5;s10;s1s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14941.inp" -scrdir="/scratch/" chk=000149062-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 000149062 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000548 0.000138 0.036648 0.011259 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.740118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.8645241095 164 384 164 51 51 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 0 180.12249999999995 AuxInfo=1/0/N:14,6,7,8,9,12,10,13,11,4,5,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONNN2N2CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2;s2s6;s3;s3s8;s2s4;s3s4s5;s10;s1s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835218 0.000000 4.718402 4.718187 0.000000 4.157824 2.364251 2.353966 0.000000 2.364897 4.188620 2.356071 2.446404 0.000000 6.089129 1.480691 5.183537 2.999023 5.182036 0.000000 5.524061 1.489109 5.878867 3.588148 5.241664 1.536007 0.000000 5.969077 5.258135 1.478473 3.049988 3.635372 5.557136 6.521771 0.000000 5.321079 5.932675 1.479486 3.616502 3.076239 6.496886 7.200631 1.539554 0.000000 3.657974 1.403244 3.591690 1.373949 2.788504 2.547447 2.566918 4.386153 4.792905 0.000000 3.589233 3.594249 1.396979 1.364850 1.374375 4.331774 4.764506 2.556517 2.560727 2.322680 0.000000 2.388432 2.451300 4.128184 2.447461 2.444893 3.738835 3.228913 5.169795 5.173086 1.417463 2.734265 0.000000 1.384878 3.700166 3.574607 2.773095 1.358248 4.895188 4.572131 4.789477 4.392424 2.398163 2.309994 1.413979 0.000000 1.478145 6.124366 4.884657 5.014032 2.715273 7.319688 6.896075 6.141635 5.154911 4.836329 4.089430 3.730311 2.438966 0.000000 6.985207 2.189900 5.808867 3.704418 6.010029 1.094369 2.285017 5.932709 7.023236 3.380964 5.068303 4.613354 5.776606 8.215415 0.000000 6.198610 2.207864 4.736050 2.848965 5.036720 1.096076 2.268428 5.149028 6.125296 2.776499 4.077054 3.999688 4.953585 7.306642 1.850951 0.000000 5.253096 2.222231 5.940991 3.823361 5.146245 2.261073 1.097787 6.780787 7.325437 2.813314 4.820409 3.184433 4.418672 6.593899 3.179265 2.555924 0.000000 6.130542 2.201346 6.846628 4.511363 6.097483 2.287640 1.094478 7.422713 8.110868 3.406591 5.692895 3.900956 5.305176 7.563244 2.623386 3.188154 1.853615 0.000000 6.877934 5.854170 2.189355 3.730185 4.519355 5.897669 7.004377 1.094423 2.289270 5.102971 3.384398 5.996335 5.678402 7.031790 6.215843 5.338378 7.233026 7.938561 0.000000 6.102737 4.884786 2.207590 2.957354 3.911797 5.237234 6.245233 1.096435 2.272047 4.186370 2.800776 5.071805 4.884419 6.431317 5.460101 5.017040 6.672412 7.041675 1.850933 0.000000 5.005498 6.037936 2.209112 3.879226 3.008382 6.806653 7.386108 2.268772 1.096748 4.874368 2.807901 5.078415 4.217503 4.773322 7.306183 6.598614 7.573519 8.211359 3.187902 2.567143 0.000000 5.900627 6.867433 2.192022 4.512947 3.744550 7.357224 8.060503 2.290965 1.094368 5.693679 3.390547 6.001386 5.101257 5.515253 7.922309 6.877526 8.089706 9.015229 2.628644 3.191728 1.851402 0.000000 2.633255 2.738845 5.218134 3.441572 3.425863 4.045884 3.132397 6.241863 6.240907 2.206281 3.824412 1.090253 2.190711 4.104416 4.883309 4.478184 3.032344 3.556928 7.066418 6.086072 6.085488 7.065082 0.000000 2.047715 6.882036 5.983287 6.004084 3.786798 8.118602 7.533816 7.237519 6.226427 5.675474 5.156629 4.435959 3.305889 1.099813 9.025097 8.162006 7.177001 8.112550 8.130895 7.503644 5.797969 6.547615 4.576720 0.000000 2.133798 6.355016 4.563604 5.006653 2.669541 7.394478 7.073514 5.914292 4.878111 5.013617 3.965446 4.064202 2.734397 1.103013 8.342103 7.217961 6.668180 7.851731 6.688985 6.381938 4.700722 5.065250 4.571280 1.818750 0.000000 2.133692 6.342784 4.658475 5.040007 2.705467 7.574392 7.304199 5.744855 4.644077 5.034342 4.011316 4.084270 2.757558 1.103260 8.382936 7.591728 7.147346 7.962721 6.694076 5.973999 4.076819 5.028452 4.577279 1.817265 1.793830 0.000000 C9H12N4O 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 0 180.12249999999995 AuxInfo=1/0/N:14,6,7,8,9,12,10,13,11,4,5,2,3,1/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONNN2N2CCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s2;s2s6;s3;s3s8;s2s4;s3s4s5;s10;s1s5s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7860871 0.5602258 0.3356337 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= 5886 NPrTT= 30220 LenC2= 5437 LenP2D= 18366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -643.260781884652 -643.326429051963 -0.065647167311 -643.425920603671 -0.099491551707 -643.429226480071 -0.003305876401 -643.439462983527 -0.010236503455 -643.440222791871 -0.000759808344 -643.440262168261 -0.000039376391 -643.440271845675 -0.000009677414 -643.440318528039 -0.000046682364 -643.440318562815 -0.000000034777 -643.440318788496 -0.000000225681 -643.440318840938 -0.000000052441 -643.440318856022 -0.000000015084 -643.440318856619 -0.000000000598 -643.440318856686 -0.000000000067 -643.440318856684 0.000000000002 -643.440318857 16 6.405675833171e+02 -3.227855584749e+03 1.079983158466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 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= 7.11D-15 1.23D-09 XBig12= 3.28D+02 9.97D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.00D+02 1.73D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 4.90D-01 7.19D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 2.63D-04 1.73D-03. 53 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 2.44D-08 1.52D-05. 6 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 2.04D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 4.09D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.78D-15 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.680 0.988 157.666 -5.137 -2.699 72.851 307.066 -1.403 290.291 -22.648 -11.920 122.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.600S 2017-07-31T04:54:10.000+02:00 -18.79401 -14.02332 -14.01973 -13.98998 -13.98678 -9.99541 -9.99472 -9.97838 -9.94434 -9.93981 -9.93961 -9.93903 -9.93826 -9.90090 -0.97835 -0.92855 -0.91127 -0.87348 -0.80474 -0.73144 -0.66590 -0.65689 -0.62552 -0.57098 -0.57066 -0.54242 -0.53056 -0.49108 -0.48196 -0.45991 -0.44885 -0.44541 -0.43169 -0.40978 -0.40774 -0.37368 -0.36934 -0.34493 -0.34190 -0.32695 -0.31787 -0.31110 -0.30968 -0.30368 -0.29242 -0.28914 -0.24993 -0.22181 -0.20401 -0.19932 -0.18375 -0.04240 -0.03805 0.04605 0.05347 0.05795 0.06986 0.07852 0.08832 0.09267 0.10050 0.10323 0.10983 0.11186 0.13876 0.14811 0.15726 0.17374 0.18207 0.18743 0.19963 0.20905 0.21120 0.21474 0.22265 0.22947 0.23540 0.25079 0.25377 0.25581 0.25820 0.26691 0.27356 0.27527 0.28213 0.29182 0.30355 0.30735 0.32581 0.32799 0.34190 0.34538 0.35848 0.36693 0.37617 0.38239 0.38976 0.39870 0.40000 0.40972 0.43292 0.44240 0.45343 0.45773 0.47052 0.49777 0.51039 0.52366 0.55343 0.58749 0.61401 0.64862 0.66621 0.69012 0.70263 0.71563 0.74492 0.75648 0.78915 0.81755 0.82043 0.82398 0.84061 0.85396 0.85959 0.88017 0.89362 0.90942 0.92961 0.95715 0.99937 1.03054 1.03974 1.05640 1.06271 1.08443 1.09555 1.10024 1.10500 1.16327 1.19288 1.21084 1.22049 1.24813 1.32674 1.36894 1.41385 1.47917 1.51757 1.77349 22.34130 22.45264 22.46675 22.47052 22.51646 22.52442 22.57160 22.57627 22.70838 31.48276 31.51586 31.56366 31.57876 41.55164 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 N N C C C C C C C C C H H H H H H H H H H H H -0.260577 -0.131384 -0.076574 -0.054297 -0.076233 -0.401394 -0.425947 -0.404352 -0.402875 0.201168 -0.122833 -0.453068 0.221922 -0.509966 0.239718 0.252706 0.237845 0.241532 0.238843 0.246376 0.240033 0.238748 0.259584 0.227540 0.239782 0.233702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C C C C C -0.260577 -0.131384 -0.076574 -0.054297 -0.076233 0.091030 0.053431 0.080867 0.075905 0.201168 -0.122833 -0.193483 0.221922 0.191057 0.00000 1.39819418e-02 -1.68900782e-01 3.22898204e-02 1.80680206e+02 9.88478337e-01 1.57666187e+02 -5.13734640e+00 -2.69900600e+00 7.28506012e+01 0.0004 0.0007 0.0008 2.1281 8.4783 10.7674 58.8772 67.5098 79.9248 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 58.8670 67.5058 79.9156 109.1490 136.7731 145.4015 152.2582 162.7431 223.2006 242.3862 247.8039 278.6762 376.3168 418.3051 462.4505 471.4949 541.7427 648.5320 660.5613 670.3951 747.5299 770.6373 792.7721 798.2810 826.0856 830.5332 895.4173 909.6066 918.0962 932.7378 990.5882 993.4410 1010.9976 1026.9263 1087.8475 1094.5221 1097.8617 1099.1531 1112.6788 1115.5483 1121.0356 1124.3222 1137.2899 1141.3311 1152.0271 1232.2770 1270.5815 1298.2111 1342.3571 1416.8201 1439.8829 1448.8229 1462.2163 1464.9945 1465.9209 1476.9378 1478.9849 1496.5031 1523.5138 1550.8504 3000.0418 3069.2621 3075.8208 3083.7005 3084.6393 3100.6315 3138.9329 3175.6448 3178.2902 3194.3968 3194.5006 3200.3324 3.0839 2.9477 3.3764 3.2669 2.7166 1.3280 3.1006 2.6409 4.5107 3.2360 5.6574 5.0016 4.6045 4.6584 5.6683 6.3716 5.7226 5.0827 9.6610 3.9118 5.4409 4.0436 1.0647 1.0695 4.5687 1.9306 6.5622 5.9750 7.7203 5.6290 1.5096 1.1784 1.6729 2.5896 1.2992 1.3068 1.3281 1.3249 1.2545 1.3964 1.5564 1.9883 1.4361 1.5024 1.5856 4.0686 3.7670 10.7028 3.5050 2.4155 2.1361 1.0532 1.0789 1.0762 1.0769 1.3361 1.2251 4.0185 8.7959 6.3342 1.0291 1.0515 1.0483 1.0600 1.0575 1.1042 1.1049 1.1181 1.1187 1.1176 1.1175 1.0939 0.0063 0.0079 0.0127 0.0229 0.0299 0.0165 0.0423 0.0412 0.1324 0.1120 0.2047 0.2289 0.3842 0.4803 0.7142 0.8345 0.9895 1.2595 2.4837 1.0358 1.7913 1.4149 0.3943 0.4016 1.8369 0.7846 3.0999 2.9127 3.8341 2.8854 0.8728 0.6852 1.0074 1.6090 0.9058 0.9224 0.9431 0.9431 0.9150 1.0239 1.1524 1.4808 1.0944 1.1531 1.2398 3.6401 3.5830 10.6277 3.7211 2.8569 2.6093 1.3025 1.3591 1.3608 1.3635 1.7172 1.5788 5.3023 12.0288 8.9760 5.4573 5.8360 5.8433 5.9389 5.9286 6.2544 6.4138 6.6434 6.6584 6.7191 6.7193 6.6012 3.5816 3.3749 9.5404 4.4028 3.9971 0.1337 3.0776 2.0252 7.5344 8.8360 4.9456 30.8915 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