Gaussian 09 GINC-KIMIK2024 CBGUSER 000257232 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:8,5,14,12,13,9,10,11,6,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:26O1NN1CCC3C3CC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20560.inp" -scrdir="/scratch/" chk=000257232.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 12 12 13 13 14 7 7 25 26 11 5 6 7 11 8 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.2148 1.3918 1.0053 1.0103 1.1539 1.5533 1.5262 1.5574 1.4709 1.5236 1.1104 1.1086 1.4066 1.3998 1.0963 1.0994 1.0989 1.3954 1.0921 1.3997 1.089 1.3996 1.0901 1.3965 1.0897 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 25 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 1 1 2 5 5 5 17 17 18 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 25 26 26 6 7 11 7 11 11 8 15 16 15 16 16 9 10 10 2 4 4 17 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 123.2276 119.0562 116.3558 114.0058 107.8442 108.4105 109.5014 107.9511 109.0379 112.902 108.8174 109.2507 109.4812 109.6476 106.5388 118.2642 122.3718 119.3579 120.4155 123.7912 115.7233 111.1143 112.4072 112.0875 107.3564 107.1714 106.3853 120.3221 120.1413 119.5351 120.1228 121.1266 118.7486 120.1408 119.8303 120.0285 120.3669 119.6344 119.9981 119.6892 120.0851 120.2253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 3 3 11 11 4 4 19 19 -1 -2 179.7952 estimate D2E/DX2|estimate D2E/DX2 178.5986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 25 25 26 26 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 6 6 11 11 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 9 9 6 6 20 20 6 6 21 21 9 9 22 22 10 10 23 23 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 4 1 4 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -171.5276 11.4014 -5.3408 177.5883 -177.7704 -56.0052 59.9427 60.4082 -177.8267 -61.8787 -57.5169 64.2482 -179.8038 173.1732 -7.7275 -65.9243 113.1751 52.6624 -128.2383 -97.8011 79.1594 137.6293 -45.4102 19.7193 -163.3202 -174.9312 -54.5919 65.1847 63.6787 -175.982 -56.2054 -52.867 67.4722 -172.7512 179.328 -1.1207 0.2007 179.7521 -179.2618 1.2662 -0.1719 -179.6439 -0.1445 179.6251 -179.6986 0.0711 0.0878 -179.645 179.5723 -0.1605 0.0582 179.8229 -179.711 0.0536 -0.0298 -179.7941 179.702 -0.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 5586 LenP2D= 19441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.27D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00263 0.00367 0.00585 0.01421 0.01796 0.01815 0.02047 0.02086 0.02096 0.02107 0.02116 0.02121 0.02129 0.02139 0.03406 0.03811 0.04709 0.05500 0.05591 0.05732 0.06900 0.07507 0.07880 0.08714 0.09409 0.12431 0.14759 0.15760 0.15931 0.16000 0.16000 0.16003 0.16009 0.16027 0.16108 0.16201 0.18073 0.20402 0.21956 0.21995 0.23414 0.23843 0.24803 0.24996 0.26196 0.28409 0.29524 0.30208 0.32378 0.32698 0.33167 0.33795 0.34133 0.34269 0.34634 0.34801 0.34854 0.34917 0.35452 0.35605 0.41581 0.41949 0.44824 0.45510 0.45852 0.45962 0.46131 0.46701 0.49016 0.85316 1.28910 RFO step: Lambda=-1.10849825D-06. 1 2 3 0.00260516 0.00000365 0.00000000 0.00000275 0.00000054 0.00000054 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.38151 2.60691 1.92687 1.92739 2.25239 2.98791 2.92825 2.99004 2.79876 2.91136 2.09111 2.09129 2.68419 2.68127 2.08827 2.08359 2.08629 2.66512 2.07132 2.67345 2.06775 2.67375 2.06995 2.66894 2.07047 2.06991 2.12719 2.05967 2.09096 1.96591 1.86720 1.89459 1.94857 1.90334 1.88163 2.00704 1.87273 1.87881 1.91659 1.90904 1.87488 2.08740 2.12561 2.06917 2.14576 2.13051 2.00478 1.91161 1.95085 1.94314 1.89432 1.88500 1.87699 2.10866 2.08708 2.08736 2.10536 2.10425 2.07342 2.09910 2.08816 2.09592 2.10048 2.08633 2.09636 2.08359 2.09977 2.09979 3.13548 3.11183 -3.03615 0.17429 -0.00604 -3.07879 -2.98668 -0.84914 1.16413 1.14905 -2.99660 -0.98332 -0.87714 1.26039 -3.00952 2.78581 -0.40474 -1.39608 1.69655 0.68128 -2.50927 -1.42518 1.64824 2.69983 -0.50994 0.60962 -2.60015 -3.11222 -1.01216 1.08743 1.05718 -3.12593 -1.02635 -0.99623 1.10383 -3.07976 3.09444 -0.06121 0.00023 3.12776 -3.09251 0.06755 0.00062 -3.12251 -0.00297 3.13424 -3.13050 0.00670 0.00128 -3.13374 3.12472 -0.01029 0.00483 3.13807 -3.13236 0.00089 -0.00399 -3.13724 3.13099 -0.00226 0.00051 -0.00002 0.00006 -0.00011 0.00023 0.00002 0.00017 -0.00009 0.00006 0.00019 -0.00003 -0.00006 -0.00001 0.00008 -0.00001 -0.00002 -0.00008 0.00008 -0.00002 0.00002 -0.00005 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00006 0.00016 0.00003 -0.00008 -0.00017 0.00003 0.00002 -0.00006 -0.00001 0.00003 0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00024 -0.00004 -0.00021 0.00008 -0.00001 -0.00006 -0.00005 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00007 -0.00006 -0.00004 0.00002 0.00002 0.00004 0.00002 0.00003 0.00005 0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00004 0.00008 0.00006 -0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00018 0.00002 -0.00002 0.00025 0.00003 0.00012 0.00006 0.00014 0.00025 -0.00007 -0.00005 -0.00004 -0.00007 0.00003 0.00001 -0.00007 -0.00002 0.00002 -0.00002 -0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00039 0.00012 0.00026 0.00034 0.00038 0.00006 -0.00054 -0.00023 0.00000 -0.00012 -0.00014 0.00000 -0.00005 0.00010 0.00024 -0.00025 0.00018 0.00008 0.00010 0.00012 -0.00030 0.00010 -0.00012 -0.00016 -0.00015 0.00012 0.00022 0.00000 -0.00011 0.00011 -0.00010 0.00002 0.00008 -0.00005 0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00047 -0.00083 0.00021 0.00133 0.00010 0.00123 -0.00272 -0.00297 -0.00276 -0.00252 -0.00277 -0.00256 -0.00274 -0.00300 -0.00279 0.00203 0.00237 0.00237 0.00271 0.00189 0.00223 -0.00224 -0.00334 -0.00258 -0.00369 -0.00197 -0.00308 0.00022 0.00003 0.00011 0.00053 0.00033 0.00042 0.00021 0.00001 0.00010 0.00041 0.00029 0.00008 -0.00005 -0.00034 -0.00044 -0.00001 -0.00011 -0.00011 -0.00003 0.00002 0.00010 -0.00003 -0.00012 0.00007 -0.00003 0.00007 0.00023 -0.00001 0.00015 0.00000 -0.00016 0.00009 -0.00007 0.00039 0.00003 0.00010 -0.00019 0.00011 -0.00023 0.00049 -0.00007 0.00014 0.00042 -0.00003 -0.00017 -0.00004 0.00022 -0.00004 -0.00001 -0.00017 0.00016 -0.00006 0.00002 -0.00008 -0.00010 -0.00001 0.00000 0.00001 -0.00002 -0.00021 -0.00013 0.00021 0.00062 0.00012 -0.00053 -0.00054 0.00053 -0.00025 -0.00063 -0.00019 0.00017 0.00041 -0.00004 0.00034 0.00026 -0.00015 -0.00016 0.00064 -0.00018 -0.00045 0.00033 -0.00006 -0.00027 -0.00031 0.00014 0.00017 0.00006 -0.00006 0.00000 0.00007 -0.00007 -0.00001 0.00005 -0.00005 -0.00001 0.00002 0.00008 -0.00010 -0.00004 0.00008 -0.00004 0.00017 0.00021 0.00102 0.00095 -0.00025 -0.00032 0.00210 0.00206 0.00244 0.00231 0.00226 0.00265 0.00280 0.00276 0.00314 0.00102 -0.00013 0.00122 0.00007 0.00092 -0.00023 0.00123 0.00134 0.00072 0.00083 0.00055 0.00066 0.00294 0.00273 0.00272 0.00332 0.00312 0.00311 0.00269 0.00249 0.00248 -0.00091 -0.00052 0.00021 0.00060 0.00075 0.00115 -0.00038 0.00002 0.00015 -0.00005 -0.00024 -0.00043 0.00019 0.00031 -0.00020 -0.00008 -0.00034 -0.00014 -0.00014 0.00006 0.00017 -0.00004 0.00005 -0.00016 0.00066 -0.00016 0.00012 -0.00020 0.00036 -0.00020 0.00061 -0.00002 0.00028 0.00067 -0.00010 -0.00022 -0.00009 0.00015 -0.00001 0.00000 -0.00024 0.00013 -0.00004 0.00000 -0.00011 -0.00015 -0.00001 -0.00001 0.00001 -0.00002 -0.00060 -0.00001 0.00048 0.00096 0.00050 -0.00047 -0.00108 0.00030 -0.00025 -0.00075 -0.00033 0.00017 0.00035 0.00006 0.00058 0.00002 0.00003 -0.00008 0.00074 -0.00006 -0.00075 0.00043 -0.00018 -0.00044 -0.00046 0.00026 0.00039 0.00007 -0.00017 0.00011 -0.00003 -0.00005 0.00007 0.00000 -0.00002 0.00002 0.00007 0.00004 -0.00011 -0.00003 0.00007 -0.00004 -0.00029 -0.00061 0.00123 0.00228 -0.00014 0.00091 -0.00061 -0.00091 -0.00032 -0.00021 -0.00051 0.00009 0.00006 -0.00024 0.00035 0.00304 0.00224 0.00359 0.00278 0.00281 0.00200 -0.00101 -0.00201 -0.00186 -0.00286 -0.00142 -0.00243 0.00316 0.00276 0.00283 0.00385 0.00345 0.00352 0.00290 0.00250 0.00257 -0.00049 -0.00023 0.00028 0.00055 0.00041 0.00072 -0.00039 -0.00008 0.00005 -0.00008 -0.00022 -0.00034 0.00017 0.00019 -0.00014 -0.00011 -0.00028 0.00009 -0.00015 0.00022 0.00017 -0.00020 0.00014 -0.00023 2.38217 2.60675 1.92699 1.92719 2.25274 2.98771 2.92886 2.99002 2.79904 2.91203 2.09101 2.09108 2.68410 2.68142 2.08825 2.08359 2.08606 2.66526 2.07128 2.67346 2.06763 2.67360 2.06994 2.66893 2.07048 2.06990 2.12659 2.05965 2.09144 1.96688 1.86769 1.89412 1.94749 1.90364 1.88138 2.00629 1.87240 1.87898 1.91694 1.90911 1.87546 2.08742 2.12564 2.06909 2.14651 2.13045 2.00403 1.91204 1.95067 1.94271 1.89387 1.88526 1.87737 2.10872 2.08691 2.08747 2.10533 2.10421 2.07350 2.09910 2.08814 2.09594 2.10055 2.08637 2.09625 2.08356 2.09984 2.09975 3.13518 3.11121 -3.03492 0.17657 -0.00618 -3.07788 -2.98729 -0.85005 1.16382 1.14884 -2.99710 -0.98324 -0.87709 1.26015 -3.00917 2.78885 -0.40251 -1.39249 1.69933 0.68409 -2.50727 -1.42618 1.64623 2.69797 -0.51281 0.60820 -2.60258 -3.10906 -1.00940 1.09026 1.06103 -3.12248 -1.02282 -0.99333 1.10634 -3.07719 3.09395 -0.06144 0.00051 3.12831 -3.09210 0.06827 0.00023 -3.12259 -0.00292 3.13416 -3.13072 0.00636 0.00145 -3.13354 3.12459 -0.01040 0.00455 3.13817 -3.13251 0.00110 -0.00382 -3.13743 3.13113 -0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000514 0.000073 0.009763 0.002605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238502e-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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 12 12 13 13 14 7 7 25 26 11 5 6 7 11 8 15 16 9 10 17 18 19 12 20 13 21 14 22 14 23 24 1.2602 1.3795 1.0197 1.0199 1.1919 1.5811 1.5496 1.5823 1.481 1.5406 1.1066 1.1067 1.4204 1.4189 1.1051 1.1026 1.104 1.4103 1.0961 1.4147 1.0942 1.4149 1.0954 1.4123 1.0956 1.0954 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 7 7 25 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 1 1 2 5 5 5 17 17 18 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 25 26 26 6 7 11 7 11 11 8 15 16 15 16 16 9 10 10 2 4 4 17 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 121.8789 118.0102 119.8031 112.6386 106.9824 108.5522 111.6447 109.0532 107.8095 114.9949 107.2995 107.6481 109.8123 109.3802 107.4226 119.5993 121.7885 118.5544 122.9432 122.0695 114.8653 109.5273 111.7753 111.334 108.5367 108.0026 107.5435 120.8171 119.5809 119.5972 120.6285 120.5648 118.7984 120.2697 119.6425 120.0873 120.3488 119.5377 120.1124 119.3809 120.3082 120.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 3 11 4 19 -1 179.6497 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 25 25 26 26 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 6 6 11 11 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 9 9 6 6 20 20 6 6 21 21 9 9 22 22 10 10 23 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 4 1 4 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -173.9583 9.9861 -0.3458 -176.4014 -171.1239 -48.6522 66.6999 65.8359 -171.6924 -56.3403 -50.2566 72.2151 -172.4328 159.615 -23.1901 -79.9895 97.2054 39.0347 -143.7704 -81.6566 94.4372 154.6886 -29.2176 34.9286 -148.9776 -178.3173 -57.9922 62.3053 60.5721 -179.1029 -58.8054 -57.08 63.245 -176.4575 177.2985 -3.5068 0.0131 179.2077 -177.1879 3.8704 0.0353 -178.9064 -0.1702 179.5785 -179.3647 0.3839 0.0733 -179.5498 179.0335 -0.5897 0.2765 179.7984 -179.471 0.0509 -0.2285 -179.7504 179.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:8,5,14,12,13,9,10,11,6,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:26O1NN1CCC3C3CC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263740 0.000000 3.483715 4.784244 0.000000 2.450649 2.498827 2.624688 0.000000 3.308999 3.164999 3.439512 1.553314 0.000000 3.571602 2.871100 3.414137 1.526180 2.582809 0.000000 1.214767 1.391761 3.473320 1.557428 2.514156 2.518289 0.000000 3.278609 3.841002 3.640429 2.564364 1.523563 3.934554 2.999194 0.000000 3.909266 3.431337 3.609223 2.518067 3.874917 1.406552 3.092235 5.075969 0.000000 4.730857 3.543559 4.550951 2.564471 2.922441 1.399844 3.568552 4.440441 2.422512 0.000000 2.769353 3.717819 1.153943 1.470939 2.453497 2.424186 2.466532 2.937653 2.896406 3.584898 0.000000 5.227691 4.424181 4.831739 3.811255 5.010826 2.430471 4.370232 6.332628 1.395370 2.797359 4.217201 0.000000 5.868058 4.512297 5.570872 3.843371 4.320134 2.426018 4.719993 5.839194 2.791939 1.399750 4.717395 2.417698 0.000000 6.079450 4.889022 5.692428 4.333691 5.193729 2.808261 5.049909 6.657632 2.422226 2.426098 4.976436 1.399594 1.396511 0.000000 4.282011 4.129460 3.526424 2.181416 1.110439 2.796930 3.481795 2.163968 4.096625 2.838394 2.724615 5.085007 4.142868 5.107479 0.000000 3.701373 2.885674 4.473537 2.185669 1.108562 2.833285 2.751652 2.164701 4.188627 2.798632 3.412463 5.172907 4.132661 5.153863 1.778433 0.000000 4.267588 4.589297 4.614869 3.517637 2.174034 4.749051 3.956028 1.096279 5.992077 5.002205 3.962821 7.176977 6.378216 7.345412 2.535942 2.469096 0.000000 2.630275 3.416970 3.978190 2.807677 2.192479 4.256842 2.627439 1.099419 5.265333 4.917855 3.257719 6.572862 6.301077 7.018063 3.098668 2.582817 1.769082 0.000000 3.531632 4.567413 3.042796 2.884329 2.188170 4.284699 3.478282 1.098948 5.275023 4.943501 2.675927 6.570473 6.310653 7.016620 2.503954 3.093554 1.766600 1.760132 0.000000 3.478939 3.567437 3.200958 2.707400 4.230376 2.171093 2.981934 5.180514 1.092078 3.414819 2.690724 2.154547 3.883980 3.408654 4.574897 4.695223 6.195409 5.232595 5.239712 0.000000 4.995472 3.772562 4.910028 2.802819 2.541242 2.172899 3.832797 4.027898 3.419419 1.088988 3.915735 3.886077 2.147436 3.402708 2.334474 2.193237 4.375781 4.612016 4.648321 4.329210 0.000000 5.786072 5.152854 5.344744 4.673829 5.982070 3.416944 5.080138 7.228912 2.156115 3.887498 4.890116 1.090149 3.406685 2.162030 6.083562 6.194067 8.126652 7.404628 7.393958 2.475996 4.976204 0.000000 6.792023 5.286640 6.500721 4.719652 4.928542 3.410590 5.609438 6.445291 3.881633 2.157587 5.645253 3.406557 1.089704 2.158563 4.637589 4.594231 6.836213 6.969975 6.978064 4.973672 2.462350 4.308695 0.000000 7.113703 5.851617 6.684342 5.422778 6.252358 3.897413 6.098288 7.730002 3.409000 3.413598 6.027209 2.161811 2.160526 1.089158 6.115886 6.164378 8.388984 8.097997 8.089669 4.306237 4.298937 2.491118 2.489616 0.000000 3.176281 1.005302 5.175604 2.686936 3.243632 2.576787 2.116836 4.226876 3.224071 2.898246 4.056715 3.986574 3.728407 4.203858 4.045942 2.754550 4.876087 4.013303 5.015441 3.650520 3.135961 4.802423 4.416845 5.120175 0.000000 2.504424 1.010259 5.515543 3.430713 4.071534 3.821042 2.079269 4.532992 4.188923 4.493632 4.521359 5.103183 5.356326 5.626028 5.083790 3.751249 5.239784 3.909593 5.257150 4.184497 4.728425 5.707166 6.106025 6.522181 1.712603 0.000000 1.1233224 0.5042661 0.4996204 -9.93919 -9.93803 -9.92404 -9.92271 -9.92152 -9.92005 -9.91970 -9.91886 -9.88657 -0.99153 -0.85246 -0.84301 -0.80937 -0.76826 -0.70298 -0.69706 -0.65863 -0.58378 -0.57393 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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|V -18.75050 -14.02871 -14.00604 -10.02226 -9.97123 -9.93919 -9.93803 -9.92404 -9.92271 -9.92152 -9.92005 -9.91970 -9.91886 -9.88657 -0.99153 -0.85246 -0.84301 -0.80937 -0.76826 -0.70298 -0.69706 -0.65863 -0.58378 -0.57393 -0.55933 -0.54907 -0.51442 -0.49404 -0.45736 -0.44278 -0.43526 -0.41273 -0.40721 -0.39688 -0.39368 -0.37191 -0.36009 -0.34635 -0.34387 -0.33307 -0.32400 -0.31768 -0.31224 -0.29740 -0.29449 -0.29219 -0.25284 -0.24819 -0.24043 -0.21836 -0.05964 -0.05587 -0.03424 -0.00128 0.00713 0.05209 0.07317 0.07466 0.09774 0.10194 0.10918 0.11470 0.12186 0.12735 0.14082 0.14678 0.15580 0.16088 0.16827 0.16910 0.17751 0.19719 0.20791 0.20931 0.22717 0.23176 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6.293322 5.238917 5.316262 4.738833 6.016147 3.449359 5.344108 7.304121 2.171854 3.916676 4.892118 1.095372 3.435827 2.180749 5.948391 6.303620 8.152640 7.622291 7.362891 2.493448 5.010558 0.000000 6.809288 5.056816 6.777164 4.767494 4.979711 3.449244 5.554201 6.508001 3.914341 2.174912 5.824440 3.436654 1.095648 2.178953 4.672723 4.623432 6.846916 7.026100 7.050666 5.010345 2.482017 4.345990 0.000000 7.398286 5.768867 6.852602 5.494952 6.306261 3.946550 6.213076 7.810904 3.443285 3.446122 6.148219 2.183099 2.180813 1.095351 6.057604 6.255796 8.411950 8.255773 8.117611 4.344337 4.336697 2.516791 2.514813 0.000000 3.235272 1.019656 5.065579 2.652528 3.459978 2.407396 2.104405 4.587665 3.092842 2.626292 3.942917 3.798354 3.429619 3.945136 4.140909 3.069475 5.307533 4.450235 5.263642 3.618037 2.899308 4.653126 4.112047 4.864333 0.000000 2.548691 1.019932 5.496560 3.438270 4.170578 3.827153 2.065158 4.792127 4.388537 4.307359 4.487695 5.259869 5.193461 5.619248 5.121362 3.807171 5.544852 4.246256 5.480008 4.547875 4.422083 5.958034 5.853620 6.514243 1.764580 0.000000 1.1174595 0.4915003 0.4743072 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= 162 162 162 162 162 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 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= 5573 LenP2D= 19345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.16D-04 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.985720293997 -609.921176783204 0.064543510792 -610.166333335202 -0.245156551998 -610.170832301154 -0.004498965952 -610.236514474005 -0.065682172851 -610.273096048890 -0.036581574885 -610.274628015638 -0.001531966748 -610.274777820767 -0.000149805129 -610.274787448064 -0.000009627297 -610.274817718479 -0.000030270415 -610.274816937136 0.000000781343 -610.274817996552 -0.000001059416 -610.274817992910 0.000000003642 -610.274818040626 -0.000000047716 -610.274818042048 -0.000000001422 -610.274818042277 -0.000000000229 -610.274818042295 -0.000000000018 -610.274818042306 -0.000000000011 -610.274818042 18 6.078818631360e+02 -3.135988014323e+03 1.060228480061e+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. 1.68603865e+00 -2.06249283e+00 6.35429678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.053093310 0.040297073 0.015295531 0.002344847 0.001612369 -0.008060467 -0.024246917 0.071836232 -0.041031337 0.001571408 -0.002527463 -0.000720103 0.002967244 -0.008248240 -0.006351628 -0.003479489 0.000650699 -0.001428800 0.039888842 -0.034325519 0.000772946 -0.009370629 0.000332219 0.000096663 -0.002087572 0.005908146 0.002700186 -0.002343649 -0.007836610 -0.003056837 0.020087831 -0.065620881 0.039681898 0.003483609 0.009145409 0.004602083 0.006156329 -0.008376758 -0.003143943 0.011257724 0.000001046 0.000556511 -0.000086490 0.000988069 0.002218990 -0.000144180 0.002009280 0.001072746 -0.000538146 -0.004980732 -0.002738180 -0.000533146 -0.000699325 0.003147832 0.000346477 0.003311954 -0.002175270 -0.002291114 0.002131310 0.000415645 -0.001832107 -0.002019267 -0.001668627 0.001527554 0.002880204 0.001432128 0.002267231 -0.003087519 -0.001417591 0.004317507 0.000044424 0.000105128 0.011302966 -0.005182553 -0.006676891 -0.007472821 0.001756430 0.006371386 0.071836232 0.016941409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.284769294551 -610.285121659710 -0.000352365159 -610.285114476152 0.000007183557 -610.285124388095 -0.000009911942 -610.285021073893 0.000103314201 -610.285020363149 0.000000710745 -610.285021315727 -0.000000952578 -610.285021322381 -0.000000006655 -610.285021367823 -0.000000045442 -610.285021371368 -0.000000003545 -610.285021371604 -0.000000000236 -610.285021371647 -0.000000000043 -610.285021371667 -0.000000000020 -610.285021372 13 6.071455615516e+02 -3.113452313954e+03 1.049422708942e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750010 -14.037654 -14.012787 -10.024769 -9.977630 -9.946553 -9.945305 -9.929347 -9.928646 -9.926990 -9.926368 -9.925027 -9.924769 -9.885762 -0.965706 -0.847421 -0.837249 -0.803207 -0.760432 -0.698936 -0.694719 -0.656649 -0.580490 -0.572645 -0.559160 -0.548372 -0.517167 -0.490834 -0.457717 -0.442649 -0.429378 -0.409954 -0.406935 -0.394061 -0.392354 -0.366722 -0.355026 -0.346198 -0.341632 -0.329105 -0.323873 -0.316920 -0.310672 -0.297631 -0.290239 -0.287615 -0.252830 -0.249822 -0.242488 -0.214753 -0.065310 -0.061379 -0.042544 -0.010345 -0.008957 0.049374 0.067383 0.072516 0.091240 0.097168 0.105203 0.108971 0.116993 0.123149 0.135798 0.141967 0.150207 0.157466 0.165054 0.169031 0.178817 0.192133 0.201574 0.208526 0.219765 0.224944 0.240694 0.250074 0.259871 0.262192 0.278427 0.282994 0.284450 0.298997 0.317661 0.324422 0.335276 0.341533 0.345490 0.349619 0.360848 0.370966 0.384017 0.384717 0.394191 0.400524 0.417647 0.421543 0.432249 0.448982 0.462323 0.466197 0.475268 0.487765 0.504467 0.523820 0.528273 0.537599 0.551504 0.567465 0.588546 0.595574 0.609780 0.623277 0.629744 0.654481 0.684362 0.690432 0.712860 0.754824 0.785410 0.809518 0.821883 0.839809 0.867600 0.880606 0.897905 0.911442 0.936800 0.944484 0.994680 1.002186 1.009640 1.022192 1.052551 1.070098 1.098357 1.111236 1.136671 1.169502 1.180328 1.185434 1.279213 1.283744 1.299374 1.348614 1.383784 1.440158 1.495338 1.731352 22.300185 22.443382 22.533618 22.538472 22.567099 22.589020 22.626960 22.649648 22.667326 22.704719 22.760364 31.446911 31.503734 41.560615 29.116983 22.045425 22.047653 15.957760 15.957149 15.947853 15.954843 15.954349 15.955509 15.955882 15.955638 15.954235 15.957803 15.956522 2.490902 2.092426 2.155146 1.571138 1.529688 1.542835 1.584340 1.562454 1.342459 1.675522 1.497494 1.481661 1.400246 1.015121 1.406410 1.406110 1.278113 1.236454 1.401533 1.193681 1.255113 1.984008 1.529662 1.137508 1.313596 1.265492 1.391942 1.281552 1.231172 1.835338 1.552776 1.508630 1.428237 1.281112 1.773462 2.221846 1.482355 1.398121 2.104864 1.867911 1.871201 1.417457 1.636078 1.239183 1.438069 1.307815 1.302200 1.272047 1.183333 1.222962 1.283923 1.333627 1.446137 1.270845 1.516951 1.091804 1.304466 1.515652 1.347785 1.284089 1.294569 1.288135 1.418351 1.220529 1.379820 1.560706 1.352144 1.540288 1.446543 1.609578 1.861356 1.455652 1.431206 1.698171 1.576721 1.644915 1.826380 1.961666 1.973268 1.603054 1.938963 1.893980 2.100556 2.135342 2.430481 2.370358 1.942012 2.243424 1.689465 1.655511 2.406248 2.178911 2.027316 2.069297 1.905196 2.112592 2.328917 2.463191 2.981052 1.759305 2.045741 1.961934 2.068647 2.506599 2.258583 2.471309 2.629974 3.175647 3.171409 3.077053 2.650413 2.762783 2.952302 3.046582 2.979949 2.939401 2.978297 3.203562 3.008815 3.080611 3.138372 2.830109 2.663950 2.564070 2.658472 2.630075 2.735004 2.633480 3.155221 3.066068 2.734313 3.243124 3.643986 3.261753 2.954874 5.188216 57.408752 57.398185 57.407381 57.408141 57.410218 57.411394 57.400125 57.385428 57.396938 57.393543 57.380690 80.072850 80.060429 105.842851 6.071455615516D+02 PT1905.500S 2018-02-16T13:07:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.184931 -0.624797 0.031755 0.109539 -0.433639 0.377243 0.155545 -0.737490 -0.343208 -0.430277 -0.247919 -0.249433 -0.245770 -0.238951 0.231770 0.212430 0.219409 0.250523 0.250342 0.258608 0.260588 0.237112 0.234962 0.238589 0.334608 0.333389 0.00000 -9.94655 -9.94530 -9.92935 -9.92865 -9.92699 -9.92637 -9.92503 -9.92477 -9.88576 -0.96571 -0.84742 -0.83725 -0.80321 -0.76043 -0.69894 -0.69472 -0.65665 -0.58049 -0.57264 -0.55916 -0.54837 -0.51717 -0.49083 -0.45772 -0.44265 -0.42938 -0.40995 -0.40694 -0.39406 -0.39235 -0.36672 -0.35503 -0.34620 -0.34163 -0.32910 -0.32387 -0.31692 -0.31067 -0.29763 -0.29024 -0.28761 -0.25283 -0.24982 -0.24249 -0.21475 -0.06531 -0.06138 -0.04254 -0.01035 -0.00896 0.04937 0.06738 0.07252 0.09124 0.09717 0.10520 0.10897 0.11699 0.12315 0.13580 0.14197 0.15021 0.15747 0.16505 0.16903 0.17882 0.19213 0.20157 0.20853 0.21976 0.22494 0.24069 0.25007 0.25987 0.26219 0.27843 0.28299 0.28445 0.29900 0.31766 0.32442 0.33528 0.34153 0.34549 0.34962 0.36085 0.37097 0.38402 0.38472 0.39419 0.40052 0.41765 0.42154 0.43225 0.44898 0.46232 0.46620 0.47527 0.48776 0.50447 0.52382 0.52827 0.53760 0.55150 0.56747 0.58855 0.59557 0.60978 0.62328 0.62974 0.65448 0.68436 0.69043 0.71286 0.75482 0.78541 0.80952 0.82188 0.83981 0.86760 0.88061 0.89790 0.91144 0.93680 0.94448 0.99468 1.00219 1.00964 1.02219 1.05255 1.07010 1.09836 1.11124 1.13667 1.16950 1.18033 1.18543 1.27921 1.28374 1.29937 1.34861 1.38378 1.44016 1.49534 1.73135 22.30018 22.44338 22.53362 22.53847 22.56710 22.58902 22.62696 22.64965 22.66733 22.70472 22.76036 31.44691 31.50373 41.56061 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75001 -14.03765 -14.01279 -10.02477 -9.97763 -9.94655 -9.94530 -9.92935 -9.92865 -9.92699 -9.92637 -9.92503 -9.92477 -9.88576 -0.96571 -0.84742 -0.83725 -0.80321 -0.76043 -0.69894 -0.69472 -0.65665 -0.58049 -0.57264 -0.55916 -0.54837 -0.51717 -0.49083 -0.45772 -0.44265 -0.42938 -0.40995 -0.40694 -0.39406 -0.39235 -0.36672 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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 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 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 1.13253 0.85915 0.97561 0.85429 1.03819 1.07465 1.26310 0.24023 0.37083 0.42136 1.15912 0.83126 0.82527 0.73576 1.01589 1.12174 1.00449 0.22820 0.44751 0.24866 1.16044 0.82960 0.95373 0.75556 0.84577 1.00739 0.85391 0.21291 0.17173 0.21169 1.17434 0.81377 0.72438 0.62667 0.88172 0.84899 0.87282 -0.08266 0.01167 0.03558 1.17432 0.81417 0.72447 0.66170 0.89231 0.86040 0.89270 0.09191 0.14143 0.15760 1.17440 0.81388 0.74695 0.46291 0.87138 0.91486 0.79381 -0.13917 -0.18941 0.20460 1.17459 0.81402 0.79069 0.25806 0.83741 0.75835 0.86385 0.05039 0.14613 0.11999 1.17421 0.81432 0.72031 0.71974 0.84870 0.93080 0.93856 0.12196 0.21426 0.22973 1.17438 0.81399 0.75241 0.56749 0.92860 0.92068 0.76460 0.04627 0.16248 0.21805 1.17436 0.81402 0.74856 0.56243 0.92312 0.92015 0.77761 0.03679 0.20485 0.24751 1.17463 0.81366 0.78111 0.36584 0.79944 0.90551 0.80456 0.21871 0.14133 0.22751 1.17442 0.81411 0.75566 0.53807 0.92048 0.92259 0.76098 0.01695 0.10332 0.23119 1.17441 0.81411 0.75422 0.53701 0.91853 0.92120 0.76405 0.03817 0.09243 0.23076 1.17442 0.81415 0.75606 0.54250 0.94285 0.89757 0.76075 0.13747 -0.00980 0.21927 0.51166 0.25448 0.51473 0.27713 0.50999 0.27913 0.50756 0.23719 0.50890 0.24636 0.51268 0.22893 0.51748 0.22885 0.51490 0.25014 0.51540 0.25157 0.51501 0.24911 0.48615 0.16179 0.48676 0.17644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.229939 -0.617899 -0.002724 0.092722 -0.411003 0.345799 0.186515 -0.712596 -0.348959 -0.409403 -0.232311 -0.237768 -0.244888 -0.235236 0.233864 0.208146 0.210876 0.255254 0.244744 0.258390 0.253671 0.234960 0.233033 0.235888 0.352061 0.336803 0.00000 2.00940509e+00 -1.90979030e+00 5.12900341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1074 -4.8542 1.3037 7.1658 -86.9741 -82.6101 -80.8174 8.3258 4.4236 2.3619 -3.5069 0.8571 2.6498 8.3258 4.4236 2.3619 91.7075 9.4017 14.8504 30.6985 -6.6418 -18.4989 6.0328 -10.0933 10.0407 0.1243 -2186.6335 -758.8958 -548.9775 9.9183 37.3357 15.8658 50.3346 -28.7892 -33.1061 -494.5410 -537.0107 -223.5810 28.7470 -25.0291 14.6334 0 -610.2850214 4.331E-9 1.046E-4 -2.6072982,0.6372181,1.97008,6.1900616,3.2888175,1.7560319 C01 [X(C11H12N2O1)] 2.0094051 -1.9097903 0.5129003 @ -0.000488294 0.000185233 0.000024486 0.000037889 -0.000084306 0.000033466 -0.000089443 0.000192097 -0.000096277 -0.000103736 -0.000192271 -0.000078691 0.000162269 -0.000073053 -0.000016120 0.000062674 0.000130661 0.000087243 0.000475838 -0.000089227 0.000065070 -0.000208984 0.000074255 -0.000052862 -0.000041605 -0.000011583 0.000011362 0.000031000 -0.000100843 0.000009673 0.000013807 -0.000148363 0.000120033 0.000093671 -0.000041010 0.000005662 0.000000530 0.000011866 0.000000718 -0.000004765 0.000058458 -0.000010282 0.000000075 0.000052757 0.000036390 -0.000043356 0.000047055 -0.000020345 -0.000051625 -0.000004500 0.000048233 0.000007652 -0.000031707 -0.000009908 0.000053457 -0.000062716 0.000027767 -0.000005643 -0.000027408 0.000003722 0.000023681 0.000048175 0.000000863 -0.000002509 0.000002092 -0.000007269 0.000015801 0.000014144 -0.000009325 -0.000006413 -0.000000659 -0.000002447 0.000061360 0.000024687 -0.000060407 0.000006668 0.000026167 -0.000110754 176.13049999999993 AuxInfo=1/0/N:8,5,14,12,13,9,10,11,6,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:26O1NN1CCC3C3CC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000257232 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:8,5,14,12,13,9,10,11,6,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:26O1NN1CCC3C3CC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21237.inp" -scrdir="/scratch/" chk=000257232-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 000257232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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| 0.000518 0.000116 0.121083 0.033052 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.564807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.5990112014 164 384 164 50 50 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 0 176.13049999999993 AuxInfo=1/0/N:8,5,14,12,13,9,10,11,6,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:26O1NN1CCC3C3CC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319941 0.000000 3.570024 4.744211 0.000000 2.491829 2.498450 2.672648 0.000000 3.212472 3.321490 3.503503 1.581135 0.000000 3.736966 2.822841 3.493323 1.549564 2.605242 0.000000 1.260243 1.379516 3.512995 1.582261 2.542629 2.591023 0.000000 3.195260 4.153908 3.649826 2.632880 1.540624 3.992754 3.125504 0.000000 4.327224 3.507829 3.576853 2.567688 3.900261 1.420412 3.330572 5.145998 0.000000 4.742918 3.352666 4.763762 2.594366 2.964981 1.418867 3.515730 4.502651 2.440784 0.000000 2.823677 3.663278 1.191911 1.481039 2.486683 2.468398 2.475984 2.953336 2.877028 3.724126 0.000000 5.636363 4.452712 4.866710 3.873075 5.047418 2.461523 4.578625 6.408178 1.410324 2.821346 4.252210 0.000000 5.963952 4.332794 5.797768 3.893226 4.368197 2.461702 4.717180 5.907350 2.818740 1.414731 4.868057 2.440780 0.000000 6.346974 4.807749 5.848018 4.399672 5.243562 2.851206 5.159280 6.736676 2.450024 2.452608 5.087497 1.414888 1.412341 0.000000 4.223687 4.202117 3.658773 2.182899 1.106569 2.729189 3.492589 2.180292 3.973648 2.857094 2.802242 4.971886 4.137175 5.046182 0.000000 3.497478 3.037872 4.520719 2.187615 1.106665 2.877505 2.700315 2.174801 4.274095 2.817595 3.423608 5.270114 4.179336 5.238922 1.783967 0.000000 4.178773 4.947257 4.630874 3.573329 2.175505 4.775660 4.082589 1.105064 6.024108 5.025509 3.981192 7.204621 6.396546 7.371208 2.514871 2.485667 0.000000 2.526411 3.808606 3.970125 2.898126 2.202165 4.371213 2.792850 1.102589 5.453853 4.980441 3.268952 6.763925 6.391630 7.170685 3.109369 2.558080 1.792087 0.000000 3.509945 4.812445 3.017097 2.924948 2.197716 4.295193 3.600230 1.104020 5.253802 5.004049 2.667376 6.560050 6.365219 7.043662 2.530289 3.102294 1.787216 1.780003 0.000000 4.070554 3.766168 2.998009 2.756087 4.248169 2.180857 3.336176 5.250224 1.096096 3.435941 2.567241 2.171963 3.914760 3.439822 4.425377 4.789543 6.233071 5.459873 5.188043 0.000000 4.844189 3.520746 5.172598 2.817644 2.590999 2.188475 3.677090 4.082346 3.440896 1.094203 4.082842 3.915238 2.165683 3.434140 2.464432 2.152704 4.399402 4.604212 4.745615 4.352484 0.000000 6.293322 5.238917 5.316262 4.738833 6.016147 3.449359 5.344107 7.304120 2.171854 3.916676 4.892117 1.095371 3.435827 2.180749 5.948391 6.303620 8.152639 7.622291 7.362891 2.493447 5.010557 0.000000 6.809287 5.056816 6.777164 4.767493 4.979710 3.449243 5.554200 6.508000 3.914340 2.174912 5.824439 3.436653 1.095647 2.178952 4.672723 4.623432 6.846915 7.026100 7.050666 5.010345 2.482017 4.345990 0.000000 7.398286 5.768867 6.852602 5.494952 6.306261 3.946549 6.213076 7.810904 3.443285 3.446122 6.148219 2.183098 2.180813 1.095351 6.057604 6.255796 8.411950 8.255773 8.117610 4.344337 4.336697 2.516791 2.514812 0.000000 3.235272 1.019655 5.065579 2.652528 3.459979 2.407396 2.104404 4.587665 3.092842 2.626292 3.942917 3.798354 3.429619 3.945136 4.140910 3.069476 5.307533 4.450235 5.263642 3.618037 2.899308 4.653125 4.112047 4.864333 0.000000 2.548691 1.019933 5.496559 3.438270 4.170579 3.827153 2.065157 4.792127 4.388538 4.307358 4.487695 5.259869 5.193461 5.619248 5.121362 3.807171 5.544851 4.246256 5.480008 4.547875 4.422083 5.958034 5.853620 6.514243 1.764580 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:8,5,14,12,13,9,10,11,6,7,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1,14.1/rA:26O1NN1CCC3C3CC3C3C2C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s9;s10;s12s13;s5;s5;s8;s8;s8;s9;s10;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1174594 0.4915003 0.4743073 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= 5573 LenP2D= 19345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.16D-04 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.003484134731 -609.864245383381 0.139238751350 -610.165721682433 -0.301476299051 -610.193213259101 -0.027491576668 -610.272864079515 -0.079650820414 -610.282997082172 -0.010133002658 -610.284617467910 -0.001620385738 -610.284803386919 -0.000185919009 -610.284813906557 -0.000010519637 -610.284986632894 -0.000172726337 -610.284986240551 0.000000392343 -610.284986817090 -0.000000576539 -610.284986846862 -0.000000029772 -610.284986888262 -0.000000041400 -610.284986891588 -0.000000003326 -610.284986891833 -0.000000000245 -610.284986891854 -0.000000000021 -610.284986891864 -0.000000000010 -610.284986892 18 6.071457570276e+02 -3.113452687575e+03 1.049422932454e+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=93790937. 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= 7.04D-15 1.23D-09 XBig12= 2.73D+02 7.21D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.01D+02 2.70D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 6.26D-01 6.85D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 4.96D-04 2.57D-03. 52 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 5.69D-08 3.42D-05. 7 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 4.91D-12 3.83D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 8.76D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.174 -8.148 121.251 0.992 10.718 95.359 287.315 -34.521 251.657 -5.744 35.742 160.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1273.700S 2018-02-16T13:13:12.000+01:00 -18.75002 -14.03765 -14.01279 -10.02477 -9.97763 -9.94656 -9.94530 -9.92934 -9.92864 -9.92698 -9.92636 -9.92502 -9.92476 -9.88575 -0.96571 -0.84742 -0.83725 -0.80320 -0.76043 -0.69893 -0.69471 -0.65665 -0.58049 -0.57264 -0.55916 -0.54837 -0.51716 -0.49083 -0.45771 -0.44265 -0.42937 -0.40995 -0.40693 -0.39406 -0.39235 -0.36672 -0.35502 -0.34620 -0.34163 -0.32910 -0.32387 -0.31692 -0.31067 -0.29763 -0.29024 -0.28761 -0.25282 -0.24982 -0.24249 -0.21476 -0.06530 -0.06138 -0.04254 -0.01034 -0.00896 0.04937 0.06738 0.07252 0.09124 0.09717 0.10521 0.10897 0.11700 0.12315 0.13581 0.14197 0.15022 0.15748 0.16506 0.16904 0.17883 0.19215 0.20159 0.20855 0.21980 0.22495 0.24072 0.25008 0.25990 0.26220 0.27846 0.28302 0.28447 0.29902 0.31766 0.32444 0.33530 0.34154 0.34550 0.34963 0.36087 0.37097 0.38402 0.38473 0.39422 0.40054 0.41766 0.42156 0.43227 0.44898 0.46234 0.46622 0.47528 0.48776 0.50448 0.52382 0.52827 0.53760 0.55151 0.56749 0.58853 0.59557 0.60976 0.62327 0.62976 0.65450 0.68438 0.69043 0.71286 0.75484 0.78542 0.80952 0.82190 0.83982 0.86763 0.88062 0.89791 0.91144 0.93680 0.94449 0.99468 1.00218 1.00966 1.02221 1.05256 1.07011 1.09837 1.11124 1.13668 1.16951 1.18034 1.18545 1.27923 1.28376 1.29939 1.34861 1.38378 1.44016 1.49534 1.73136 22.30019 22.44338 22.53362 22.53847 22.56710 22.58902 22.62696 22.64965 22.66733 22.70472 22.76037 31.44692 31.50373 41.56061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.229929 -0.617909 -0.002733 0.092596 -0.410903 0.345902 0.186566 -0.712480 -0.349166 -0.409146 -0.232327 -0.237840 -0.244909 -0.235198 0.233824 0.208113 0.210847 0.255220 0.244697 0.258430 0.253629 0.234984 0.233046 0.235865 0.352034 0.336788 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 C C C C C C C C C C C -0.229929 0.070912 -0.002733 0.092596 0.031034 0.345902 0.186566 -0.001715 -0.090736 -0.155517 -0.232327 -0.002856 -0.011864 0.000667 0.00000 1.95299438e+00 -2.03196922e+00 -7.01498155e-02 1.61173749e+02 -8.14770976e+00 1.21250927e+02 9.91848010e-01 1.07181799e+01 9.53594065e+01 -15.7760 -8.4650 -2.9554 -0.0004 0.0003 0.0004 16.8427 48.6248 86.9871 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 14.1928 48.5388 86.9706 100.0812 127.4300 146.0721 180.7634 182.8223 246.9888 274.8946 317.4800 352.1840 363.4027 400.8800 429.5507 451.9253 529.7065 542.1811 567.4726 603.7788 616.1058 624.0143 661.8198 704.7688 720.8601 758.6926 788.9241 857.5630 882.8708 920.0577 939.7506 975.9605 982.9563 990.4719 1001.6381 1030.7651 1056.7534 1065.9017 1088.4513 1108.7275 1145.7140 1176.8214 1197.2183 1202.7651 1276.3039 1302.8261 1322.7295 1328.7224 1377.1259 1404.9167 1434.8148 1465.3845 1470.6392 1483.3814 1487.8787 1580.7915 1588.2619 1608.8001 1647.3150 2196.9302 2988.3692 2994.4981 3048.8602 3085.9789 3104.2805 3129.6599 3135.6060 3147.8361 3159.0540 3170.6003 3506.2244 3658.8080 4.6203 4.3145 4.0836 2.3870 7.4736 5.2351 2.3450 2.7388 1.9924 2.8116 4.8127 4.8900 4.7890 2.8232 4.0432 7.1163 3.8755 2.1606 1.2656 1.7002 6.3234 3.1296 5.7534 1.8825 4.1302 1.7782 1.3624 1.2508 2.3592 2.5737 2.0068 1.9138 1.3911 6.1096 1.3242 2.2770 2.5806 2.2112 2.1137 1.8946 2.2615 1.0520 1.6334 1.8497 1.3081 2.1690 1.4722 1.5045 6.5466 1.2014 2.2187 1.0983 1.0408 2.0578 1.0546 1.3759 5.8682 5.9252 4.3748 12.6529 1.0563 1.0391 1.1031 1.0995 1.1005 1.0853 1.0884 1.0927 1.0950 1.1010 1.0448 1.1044 0.0005 0.0060 0.0182 0.0141 0.0715 0.0658 0.0451 0.0539 0.0716 0.1252 0.2858 0.3574 0.3726 0.2673 0.4395 0.8563 0.6407 0.3742 0.2401 0.3652 1.4142 0.7180 1.4847 0.5509 1.2645 0.6031 0.4996 0.5420 1.0835 1.2836 1.0442 1.0740 0.7919 3.5314 0.7828 1.4254 1.6979 1.4802 1.4754 1.3722 1.7490 0.8584 1.3794 1.5766 1.2554 2.1691 1.5176 1.5650 7.3150 1.3972 2.6912 1.3895 1.3262 2.6679 1.3755 2.0257 8.7217 9.0356 6.9945 35.9809 5.5580 5.4898 6.0413 6.1694 6.2482 6.2634 6.3048 6.3795 6.4383 6.5209 7.5678 8.7105 3.1976 4.6463 0.9245 0.1292 1.3705 3.1762 0.2212 2.1310 1.7516 2.3019 3.2885 2.2104 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