Gaussian 09 GINC-KIMIK2131 CBGUSER 000078661 EM64L-G09RevD.01 12-Jun-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 244.1613999999999 0 1 AuxInfo=1/0/N:16,19,17,18,14,15,13,11,9,10,12,6,7,8,4,5,1,2,3/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s1s6;s6;s8;s7;s5s9;s11s12;s10;s10;s4;s14;s15;s17s18;s9;s11;s13;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8848.inp" -scrdir="/scratch/" chk=000078661.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078661 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 16 16 16 14 14 12 12 12 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 15.9949146 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 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 0 0 2 2 0 0 0 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 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 R29 R30 R31 R32 1 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 19 8 5 5 7 16 23 12 7 8 9 11 10 12 20 14 15 13 21 13 22 17 24 18 25 26 27 28 19 29 19 30 31 1.2402 1.2548 1.2548 1.4127 1.4289 1.0137 1.42 1.3762 1.4943 1.3776 1.3947 1.4541 1.395 1.0855 1.395 1.3949 1.3948 1.0862 1.395 1.087 1.3949 1.0799 1.3949 1.0868 1.0951 1.095 1.0946 1.3947 1.0865 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 16 2 2 3 7 7 8 4 4 6 1 1 6 6 6 12 8 8 14 7 7 13 5 5 9 11 11 12 10 10 17 10 10 18 4 4 4 26 26 27 14 14 19 15 15 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 23 23 3 12 12 8 9 9 6 11 11 6 10 10 12 20 20 14 15 15 13 21 21 9 13 13 12 22 22 17 24 24 18 25 25 26 27 28 27 28 28 19 29 29 19 30 30 18 31 31 122.8166 117.1571 117.3957 122.0379 118.9842 118.9779 120.0189 122.6467 117.3344 122.1973 119.1062 118.6965 117.2986 120.2778 122.4237 118.6574 122.1074 118.0515 119.9936 120.007 119.9994 120.0056 121.9029 118.089 120.038 119.9694 119.9926 120.0012 117.9919 122.0068 119.9975 126.431 112.5254 119.9977 121.4608 118.5414 111.5751 109.6234 111.5876 107.4735 109.3081 107.0887 120.0021 120.1286 119.8208 119.9983 120.0224 119.9791 120.005 120.0036 119.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 16 16 23 23 7 7 7 23 23 23 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 1 1 6 6 6 6 20 20 8 8 15 15 8 8 14 14 7 7 21 21 5 5 9 9 10 10 24 24 10 10 25 25 14 14 29 29 15 15 30 30 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 16 16 16 16 16 16 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 11 6 11 26 27 28 26 27 28 9 13 9 13 4 11 4 11 1 10 1 10 12 20 12 20 13 21 13 21 14 15 14 15 5 13 5 13 17 24 17 24 18 25 18 25 12 22 12 22 11 22 11 22 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 149.8902 -30.0783 -11.2218 168.8098 -50.8481 -169.7809 71.7567 110.2216 -8.7111 -127.1735 -179.9893 -0.0022 -0.0031 179.9841 0.0234 179.992 -179.968 0.0006 -34.9972 144.9798 144.9946 -35.0283 0.002 167.3209 -179.9897 -12.6707 179.9752 -0.6122 0.0056 179.4183 -179.9792 0.0036 0.0444 -179.9728 179.9764 -0.0107 12.1398 -167.8473 179.9912 -12.6157 0.0084 167.4015 -179.9785 0.0462 0.0043 -179.971 -0.0144 179.8799 -179.4492 0.4451 -179.9702 0.1398 0.017 -179.873 -0.0152 177.4481 -169.056 8.4073 -0.0103 -179.8578 179.9658 0.1183 0.0092 179.4022 -177.4619 1.931 0.0036 -179.3895 179.8511 0.4581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8533 LenP2D= 28184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.01296 0.01358 0.01425 0.01611 0.01753 0.01925 0.01941 0.01968 0.02105 0.02142 0.02154 0.02154 0.02155 0.02156 0.02157 0.02158 0.02158 0.02159 0.02186 0.02242 0.02271 0.02794 0.04032 0.06014 0.07386 0.07784 0.09674 0.14822 0.15374 0.15831 0.15958 0.15997 0.15997 0.15999 0.16000 0.16003 0.16039 0.16069 0.16162 0.21897 0.21983 0.22004 0.22327 0.23397 0.23451 0.24096 0.24281 0.24708 0.24767 0.24984 0.25001 0.25072 0.31218 0.33835 0.34241 0.34285 0.34640 0.35154 0.35195 0.35211 0.35236 0.35267 0.35278 0.35492 0.35872 0.37336 0.40940 0.41738 0.41929 0.42261 0.42629 0.43562 0.44532 0.44893 0.45495 0.46324 0.46390 0.46493 0.46538 0.46780 0.48150 0.51560 0.76514 0.81475 0.84162 0.86952 RFO step: Lambda=-5.62697582D-07. 1 2 3 0.00090060 0.00000178 0.00000000 0.00000178 0.00000172 0.00000172 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 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.44032 2.45144 2.45115 2.58484 2.76454 1.96616 2.76808 2.76498 2.80419 2.67485 2.71767 2.83491 2.65569 2.06451 2.68706 2.68690 2.63226 2.06556 2.68621 2.06631 2.66778 2.06888 2.66156 2.06882 2.09326 2.08086 2.09219 2.67170 2.06948 2.67612 2.06982 2.07035 2.17421 1.98894 2.11914 2.15723 2.05950 2.06645 2.10230 2.06782 2.11256 2.09922 2.11236 2.07160 2.10238 2.05290 2.12784 2.11014 2.10796 2.06476 2.14865 2.05254 2.07877 2.11684 2.08261 2.08349 2.08444 2.08519 2.11355 2.08335 2.12322 2.07648 2.09888 2.09866 2.08497 2.10316 2.06926 2.11075 1.95206 1.89658 1.95169 1.88632 1.88900 1.88602 2.09806 2.08837 2.09675 2.09544 2.09260 2.09514 2.09155 2.09529 2.09632 -3.09968 0.04382 0.08691 -3.05277 -1.07497 3.12727 1.04692 2.01843 -0.06251 -2.14286 3.13670 -0.00409 -0.00101 3.14138 0.05504 -3.08841 -3.05277 0.08695 -0.23906 2.89016 2.86788 -0.28609 -0.05697 3.05732 3.11860 -0.05029 3.07989 -0.03804 -0.05982 3.10543 2.46336 -0.59115 -0.66619 2.56248 3.13979 -0.00261 0.02484 -3.11756 -3.07228 0.02956 -0.01902 3.08283 3.09195 -0.04527 0.03384 -3.10339 0.00053 -3.12343 3.11845 -0.00551 -3.11036 0.01407 0.03204 -3.12671 -0.00700 3.13192 -3.10915 0.02976 -0.02257 3.12348 3.11455 -0.02258 0.01857 -3.13149 -3.12033 0.01279 -0.00382 -3.13694 3.13331 0.00019 -0.00027 -0.00004 -0.00007 -0.00006 0.00005 -0.00015 0.00009 -0.00014 -0.00010 -0.00008 -0.00002 0.00004 -0.00006 -0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00006 -0.00001 -0.00004 -0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00005 0.00004 0.00002 -0.00007 0.00005 0.00002 -0.00004 0.00004 0.00000 -0.00008 0.00014 -0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00008 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00006 -0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00004 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00003 0.00009 -0.00004 -0.00010 0.00010 0.00005 -0.00007 -0.00005 -0.00009 0.00007 -0.00003 0.00003 0.00015 0.00006 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00017 0.00012 -0.00005 0.00006 -0.00001 -0.00006 0.00000 0.00001 -0.00008 0.00013 -0.00005 -0.00026 0.00013 0.00010 0.00000 0.00007 -0.00007 0.00026 -0.00014 -0.00011 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00006 -0.00008 0.00005 -0.00002 -0.00004 0.00007 -0.00025 0.00019 0.00006 -0.00007 -0.00013 -0.00003 0.00002 0.00015 0.00001 0.00004 -0.00005 -0.00002 0.00009 -0.00006 0.00001 -0.00001 0.00000 -0.00044 -0.00046 0.00061 0.00059 0.00095 0.00099 0.00093 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0.00008 -0.00006 -0.00015 -0.00004 -0.00009 -0.00007 0.00008 -0.00011 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00010 -0.00002 -0.00001 0.00027 -0.00028 -0.00010 -0.00020 0.00015 0.00005 0.00000 0.00014 -0.00019 0.00009 -0.00008 -0.00001 -0.00013 0.00045 -0.00034 -0.00011 -0.00002 0.00012 -0.00010 0.00008 0.00001 -0.00004 -0.00009 0.00012 -0.00003 -0.00009 0.00012 -0.00007 0.00020 -0.00014 0.00000 -0.00016 0.00013 -0.00003 -0.00006 0.00008 0.00052 -0.00031 -0.00032 -0.00006 -0.00002 0.00020 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00006 0.00002 -0.00148 -0.00041 0.00116 0.00222 0.00053 0.00049 0.00064 -0.00230 -0.00234 -0.00219 -0.00030 -0.00059 0.00056 0.00027 -0.00107 -0.00210 0.00057 -0.00047 0.00073 -0.00100 -0.00094 -0.00266 0.00013 -0.00040 0.00176 0.00124 -0.00044 0.00024 0.00061 0.00128 -0.00027 -0.00017 0.00141 0.00152 -0.00018 0.00011 0.00033 0.00063 0.00043 -0.00073 0.00033 -0.00084 -0.00015 -0.00026 -0.00004 -0.00015 -0.00037 0.00030 -0.00104 -0.00038 0.00029 -0.00035 0.00000 -0.00064 -0.00046 -0.00080 0.00070 0.00037 -0.00011 0.00004 0.00000 0.00015 0.00030 -0.00004 0.00064 0.00030 -0.00002 0.00033 -0.00017 0.00017 2.43997 2.45137 2.45106 2.58474 2.76468 1.96582 2.76825 2.76477 2.80403 2.67466 2.71761 2.83495 2.65557 2.06444 2.68706 2.68686 2.63234 2.06550 2.68606 2.06627 2.66770 2.06881 2.66164 2.06871 2.09322 2.08082 2.09219 2.67168 2.06947 2.67602 2.06981 2.07035 2.17448 1.98866 2.11905 2.15703 2.05965 2.06649 2.10230 2.06796 2.11237 2.09931 2.11228 2.07159 2.10225 2.05335 2.12750 2.11003 2.10795 2.06488 2.14855 2.05262 2.07879 2.11681 2.08252 2.08361 2.08441 2.08510 2.11368 2.08328 2.12342 2.07634 2.09888 2.09849 2.08510 2.10314 2.06921 2.11083 1.95258 1.89627 1.95137 1.88625 1.88898 1.88622 2.09807 2.08839 2.09673 2.09542 2.09260 2.09515 2.09158 2.09524 2.09634 -3.10116 0.04341 0.08807 -3.05055 -1.07444 3.12776 1.04756 2.01613 -0.06485 -2.14505 3.13640 -0.00468 -0.00045 -3.14153 0.05398 -3.09052 -3.05221 0.08648 -0.23833 2.88916 2.86694 -0.28875 -0.05685 3.05692 3.12036 -0.04906 3.07945 -0.03780 -0.05921 3.10672 2.46309 -0.59132 -0.66479 2.56400 3.13961 -0.00250 0.02517 -3.11694 -3.07185 0.02883 -0.01869 3.08199 3.09180 -0.04553 0.03380 -3.10354 0.00016 -3.12313 3.11740 -0.00589 -3.11007 0.01372 0.03204 -3.12736 -0.00746 3.13113 -3.10845 0.03013 -0.02268 3.12353 3.11455 -0.02243 0.01888 -3.13153 -3.11969 0.01309 -0.00384 -3.13662 3.13313 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000043 0.003153 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.193302e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 18 18 19 8 5 5 7 16 23 12 7 8 9 11 10 12 20 14 15 13 21 13 22 17 24 18 25 26 27 28 19 29 19 30 31 1.2914 1.2972 1.2971 1.3678 1.4629 1.0404 1.4648 1.4632 1.4839 1.4155 1.4381 1.5002 1.4053 1.0925 1.4219 1.4218 1.3929 1.093 1.4215 1.0934 1.4117 1.0948 1.4084 1.0948 1.1077 1.1011 1.1071 1.4138 1.0951 1.4161 1.0953 1.0956 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 16 2 2 3 7 7 8 4 4 6 1 1 6 6 6 12 8 8 14 7 7 13 5 5 9 11 11 12 10 10 17 10 10 18 4 4 4 26 26 27 14 14 19 15 15 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 16 23 23 3 12 12 8 9 9 6 11 11 6 10 10 12 20 20 14 15 15 13 21 21 9 13 13 12 22 22 17 24 24 18 25 25 26 27 28 27 28 28 19 29 29 19 30 30 18 31 31 124.5729 113.958 121.4179 123.6002 118.0006 118.3988 120.4528 118.4774 121.0409 120.2766 121.0292 118.6941 120.4577 117.6226 121.9161 120.9024 120.7775 118.3022 123.1087 117.6017 119.1049 121.2863 119.3247 119.3754 119.4297 119.4726 121.0977 119.3672 121.6517 118.9736 120.257 120.2443 119.4599 120.5024 118.5601 120.937 111.845 108.666 111.8238 108.0779 108.2319 108.0611 120.2102 119.6549 120.1348 120.0601 119.8969 120.0425 119.8367 120.0514 120.11 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 16 16 23 23 7 7 7 23 23 23 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 1 1 6 6 6 6 20 20 8 8 15 15 8 8 14 14 7 7 21 21 5 5 9 9 10 10 24 24 10 10 25 25 14 14 29 29 15 15 30 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 16 16 16 16 16 16 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 11 6 11 26 27 28 26 27 28 9 13 9 13 4 11 4 11 1 10 1 10 12 20 12 20 13 21 13 21 14 15 14 15 5 13 5 13 17 24 17 24 18 25 18 25 12 22 12 22 11 22 11 22 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -177.5988 2.5107 4.9796 -174.911 -61.5913 179.1796 59.9843 115.6475 -3.5816 -122.7769 179.7199 -0.2343 -0.0578 -180.012 3.1538 -176.9531 -174.911 4.9822 -13.6971 165.5938 164.3175 -16.3916 -3.2644 175.1713 178.6827 -2.8816 176.4647 -2.1795 -3.4276 177.9283 141.1401 -33.8704 -38.17 146.8194 179.8969 -0.1498 1.4233 -178.6233 -176.0289 1.6937 -1.0897 176.6329 177.1559 -2.5939 1.9388 -177.811 0.0303 -178.9591 178.6738 -0.3156 -178.2108 0.8059 1.8359 -179.1475 -0.4009 179.4458 -178.1414 1.7054 -1.293 178.9624 178.4508 -1.2939 1.064 -179.4211 -178.782 0.7328 -0.219 -179.7336 179.5252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,13,11,9,10,12,6,7,8,4,5,1,2,3/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s1s6;s6;s8;s7;s5s9;s11s12;s10;s10;s4;s14;s15;s17s18;s9;s11;s13;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953795 0.000000 6.095677 2.195355 0.000000 2.673458 6.322045 6.330566 0.000000 5.896101 1.254799 1.254810 5.622377 0.000000 2.339011 4.690599 4.104182 2.441612 3.687566 0.000000 2.838003 4.940882 4.941623 1.412700 4.209810 1.376196 0.000000 1.240177 6.006876 5.017039 2.878213 4.891712 1.494336 2.486891 0.000000 3.491186 3.570342 2.728464 3.714428 2.438379 1.377616 2.416035 2.453861 0.000000 2.338953 6.455211 5.063154 4.205223 5.250791 2.584057 3.754724 1.454051 2.998687 0.000000 4.201635 4.121231 4.721572 2.420254 3.714056 2.383750 1.394677 3.760332 2.789763 4.915590 0.000000 4.667974 2.306053 2.305987 4.202362 1.420033 2.384755 2.789777 3.738811 1.394988 4.365722 2.416049 0.000000 4.951978 2.727178 3.569751 3.699873 2.437548 2.752999 2.415820 4.247071 2.416113 5.161837 1.394794 1.395002 0.000000 3.592311 5.789118 4.222569 4.963498 4.587733 2.953116 4.203156 2.467437 2.781912 1.394986 5.085805 3.992478 5.000282 0.000000 2.780295 7.816754 6.308965 5.066563 6.595812 3.849257 4.903143 2.467505 4.360436 1.394873 6.164032 5.742045 6.516245 2.416081 0.000000 3.789920 7.013442 7.342507 1.428925 6.497619 3.707644 2.495107 4.211636 4.872105 5.586365 2.933533 5.110584 4.307079 6.376665 6.371521 0.000000 4.753686 6.692696 4.918770 6.290806 5.519026 4.347889 5.583723 3.746520 4.063018 2.416106 6.434318 5.170402 6.259312 1.394927 2.789820 7.713898 0.000000 4.174083 8.507494 6.794466 6.372478 7.274262 4.999949 6.127974 3.746541 5.270797 2.416006 7.316407 6.615341 7.525719 2.789766 1.394922 7.709687 2.415949 0.000000 4.985597 8.013781 6.193467 6.896321 6.811071 5.200200 6.412428 4.243801 5.150485 2.789750 7.431727 6.375120 7.415747 2.415893 2.416080 8.300099 1.394675 1.394951 0.000000 3.765000 3.885483 2.407393 4.594623 2.640323 2.160050 3.397186 2.683180 1.085512 2.786848 3.861396 2.132733 3.378628 2.369314 4.047371 5.793414 3.475140 4.779398 4.548563 0.000000 4.924101 4.752674 5.666130 2.674204 4.569516 3.383517 2.173976 4.656692 3.875509 5.869336 1.086207 3.387116 2.133538 6.100031 7.060649 2.668580 7.441473 8.247280 8.412902 4.946117 0.000000 6.012391 2.459365 3.945560 4.552243 2.698191 3.839540 3.386929 5.333780 3.414323 6.226934 2.133147 2.176034 1.087030 5.979357 7.590788 4.933829 7.181740 8.569908 8.391647 4.291461 2.416433 0.000000 2.051152 6.987341 6.714122 1.013730 6.161166 2.629517 2.081028 2.500578 4.000722 3.720615 3.313126 4.759571 4.487510 4.672346 4.365555 2.098219 5.918854 5.679865 6.344069 4.724630 3.668960 5.416789 0.000000 4.029532 4.862215 3.452552 4.833818 3.715666 2.709103 3.863399 2.800064 2.223463 2.213882 4.494278 3.196531 4.224330 1.079869 3.425754 6.213845 2.065448 3.851638 3.331590 1.992856 5.509561 5.129853 4.750200 0.000000 2.507895 8.486452 7.094513 4.972848 7.286292 4.200919 5.073679 2.709718 4.941452 2.170102 6.420128 6.316428 6.949576 3.410629 1.086840 6.145527 3.876405 2.139101 3.390957 4.737573 7.231770 8.036410 4.154388 4.355578 0.000000 4.023111 6.860347 7.255045 2.095666 6.396524 3.895550 2.768652 4.487762 4.927632 5.931040 3.020669 5.073544 4.261632 6.728793 6.739747 1.095074 8.100775 8.109882 8.710208 5.803702 2.760827 4.822251 2.785999 6.561665 6.490070 0.000000 3.979220 8.075723 8.288414 2.071644 7.506060 4.451244 3.383587 4.641637 5.718139 5.956400 3.998547 6.102289 5.374195 6.896834 6.533035 1.094970 8.176457 7.872090 8.605540 6.570082 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6.269779 2.429550 4.841923 2.945181 6.423795 7.147716 1.794478 1.787235 0.000000 5.722400 7.178460 5.261568 7.324685 6.017324 5.238953 6.573465 4.738064 4.853824 3.446894 7.321206 5.854825 7.023933 2.173047 3.920072 8.698976 1.095123 3.442611 2.180075 4.073410 8.338814 7.849746 6.998253 2.492171 5.014320 9.363785 9.179324 8.844564 0.000000 4.890935 9.463216 7.533115 7.419067 8.166855 5.943624 7.210029 4.671990 6.212390 3.448179 8.433082 7.584420 8.600871 3.924128 2.172841 8.804025 3.441850 1.095303 2.181340 5.545178 9.380599 9.634448 6.630826 5.018334 2.517309 9.381827 8.901169 9.408844 4.348890 0.000000 6.086035 9.015875 6.918560 8.301099 7.762413 6.397334 7.792783 5.432540 6.268318 3.935192 8.801301 7.493765 8.680965 3.441694 3.439532 9.730353 2.179563 2.182298 1.095584 5.409848 9.825254 9.613648 7.707529 4.339692 4.352997 10.377153 10.013327 10.104637 2.512268 2.514111 0.000000 0.4475387 0.2836874 0.1807014 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= 209 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8477 LenP2D= 27790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.242568994113 -874.260218194145 -0.017649200033 -871.959986549698 2.300231644447 -874.441085935627 -2.481099385929 -874.448321708201 -0.007235772574 -874.516776568552 -0.068454860350 -874.565822356607 -0.049045788055 -874.635709077387 -0.069886720780 -874.646937163637 -0.011228086250 -874.648020231949 -0.001083068312 -874.648108505711 -0.000088273762 -874.648122463304 -0.000013957593 -874.648074731545 0.000047731759 -874.648074428313 0.000000303232 -874.648074669449 -0.000000241137 -874.648074923064 -0.000000253614 -874.648075159915 -0.000000236851 -874.648075164090 -0.000000004175 -874.648075164385 -0.000000000295 -874.648075164430 -0.000000000045 -874.648075164450 -0.000000000020 -874.648075164431 0.000000000019 -874.648075164 22 8.720418373568e+02 -4.743753980983e+03 1.645854818821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 4160749568 MDV= 3895964058 LenX= 3895964058 LenY= 3895917821 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02475757e+00 1.99377102e+00 -8.06912523e-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 27 28 29 30 31 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017954896 0.051471711 0.020961927 0.053011696 -0.010408634 -0.011409124 -0.044992726 -0.032062833 0.015951438 -0.007121707 -0.035374335 -0.004766378 -0.000052311 0.010056910 0.000560494 -0.057557065 -0.019996198 0.003430513 0.010824721 0.067882254 -0.014790624 0.021522430 -0.012741927 -0.003690496 0.016458065 -0.015636350 0.017001202 0.013055699 -0.008131342 -0.000633802 0.024309514 -0.011666453 0.000564921 -0.002109858 0.010545462 -0.002332030 0.016054421 0.013786361 -0.007894854 -0.012500942 -0.019425915 -0.026322751 -0.016156194 0.007369542 0.007402888 0.009233458 0.012047694 -0.004229611 -0.003510879 -0.007963585 -0.003187703 -0.007334274 0.006646627 0.003176589 -0.010387624 -0.010622870 -0.001270951 -0.002011434 -0.002693458 -0.002162304 0.001380931 0.004766914 -0.000806717 0.002254143 -0.006806463 0.000035928 -0.004529001 -0.000471307 0.008576166 0.010593751 0.004490698 0.003893657 0.005243704 0.005225263 0.002609033 0.006147557 -0.000268703 0.006388512 -0.002707301 0.003994068 -0.000343913 0.008572939 0.002672388 -0.004214616 0.001436537 -0.005306709 -0.001943933 -0.005672506 0.002481136 0.000932080 -0.005500846 -0.003859945 -0.001485541 0.067882254 0.016681366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.694951021470 -874.695708376343 -0.000757354872 -874.695636076519 0.000072299823 -874.695714740562 -0.000078664043 -874.695716369981 -0.000001629419 -874.695677465920 0.000038904062 -874.695676583764 0.000000882155 -874.695677677637 -0.000001093873 -874.695677003193 0.000000674444 -874.695677957229 -0.000000954035 -874.695678045953 -0.000000088725 -874.695678046424 -0.000000000470 -874.695678046515 -0.000000000091 -874.695678046532 -0.000000000017 -874.695678046519 0.000000000013 -874.695678047 15 8.705525506351e+02 -4.683254535787e+03 1.616554956914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 4160749568 MDV= 3895964058 LenX= 3895964058 LenY= 3895917821 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785160 -18.784874 -18.770484 -14.197376 -14.043025 -10.006782 -9.989136 -9.965967 -9.952266 -9.946024 -9.942567 -9.942357 -9.934111 -9.933128 -9.926943 -9.925376 -9.922777 -9.922533 -9.922099 -1.092707 -0.962478 -0.936948 -0.888341 -0.812268 -0.794172 -0.740965 -0.724232 -0.701127 -0.691601 -0.672865 -0.621444 -0.614075 -0.580460 -0.564155 -0.545133 -0.524777 -0.495542 -0.484430 -0.472619 -0.466767 -0.455739 -0.437400 -0.434773 -0.424411 -0.421366 -0.419927 -0.410516 -0.401751 -0.393292 -0.390128 -0.375963 -0.371704 -0.368258 -0.349952 -0.341906 -0.330669 -0.324401 -0.315144 -0.296010 -0.262790 -0.252236 -0.246792 -0.245103 -0.243265 -0.225176 -0.223547 -0.208326 -0.123854 -0.116999 -0.065564 -0.052773 -0.036517 -0.005634 0.062469 0.068191 0.073841 0.077129 0.087127 0.096913 0.103924 0.118569 0.119936 0.129101 0.134787 0.138679 0.142775 0.154573 0.156041 0.157988 0.165349 0.172919 0.184652 0.194733 0.197777 0.204154 0.210317 0.213864 0.225754 0.238863 0.244719 0.258468 0.262834 0.267706 0.275169 0.278688 0.286075 0.301425 0.305663 0.311048 0.320145 0.324260 0.328073 0.336284 0.340080 0.344780 0.349435 0.357878 0.363150 0.374514 0.375330 0.377323 0.384532 0.388649 0.395514 0.402005 0.405200 0.416206 0.419742 0.433820 0.449861 0.461475 0.467475 0.473659 0.478482 0.495780 0.500669 0.508087 0.527465 0.536049 0.541951 0.545833 0.561092 0.588301 0.596673 0.606005 0.614295 0.615137 0.633917 0.636253 0.639283 0.660050 0.671451 0.692532 0.694656 0.705862 0.729181 0.749551 0.760383 0.799393 0.823258 0.837108 0.864433 0.881071 0.892947 0.902398 0.918959 0.927128 0.942351 0.956938 0.965299 0.988411 1.019543 1.020229 1.026454 1.035748 1.051410 1.084277 1.093396 1.111819 1.118958 1.141125 1.162183 1.184075 1.212870 1.256254 1.279512 1.322623 1.330417 1.372460 1.440589 1.477123 1.502466 1.563558 1.672258 1.766550 22.239030 22.404493 22.502807 22.521746 22.537222 22.552744 22.561544 22.608203 22.648091 22.658801 22.673617 22.710708 22.758225 22.762056 31.361064 31.511198 41.463361 41.534775 41.573181 29.117027 29.117085 29.117203 22.046907 22.045123 15.955313 15.955642 15.953547 15.957855 15.953141 15.952410 15.954076 15.953508 15.953962 15.954384 15.955999 15.955615 15.954521 15.955750 2.482572 2.533206 2.811050 1.905547 1.628992 1.518885 1.813947 1.681771 1.633344 1.621514 1.697878 1.925230 1.639977 1.526800 1.446642 1.587077 1.635225 1.290078 2.001089 1.326947 1.889845 1.669949 1.642976 1.671548 1.187281 1.620015 1.301044 1.749730 1.302811 1.505265 1.203626 1.451744 1.607718 1.517480 1.200118 1.442771 1.297593 1.506132 1.405026 1.362519 1.472416 2.307832 1.597060 2.119089 1.206197 2.557350 2.328385 1.635916 2.463423 1.793832 1.428441 1.409975 1.802558 1.872320 1.926521 1.660745 1.781159 1.624274 1.237257 1.844549 1.767237 1.368163 1.199089 1.262897 1.409924 1.491000 1.337154 1.774495 1.257995 1.450619 1.869472 2.475974 1.384726 1.813881 2.036554 0.993557 1.300193 1.315864 1.460582 1.568305 1.454098 2.054902 1.650991 1.380467 1.595083 1.917769 1.429285 1.842776 2.053584 1.736744 1.557206 1.499220 1.508882 1.678413 1.628499 1.739945 1.660046 1.906189 1.727531 1.868523 1.676131 1.815734 1.655599 2.359430 2.343886 2.022138 1.887836 2.042282 2.294543 1.906328 1.996819 1.971665 2.209004 1.971924 1.940474 2.062643 2.059881 2.195332 2.177044 2.223031 2.393303 2.237840 2.091856 2.648208 2.032896 2.988248 2.417850 2.601039 2.196933 2.443273 1.963366 2.419887 2.708572 2.501660 2.498703 2.367208 2.669469 2.304855 2.443694 2.543500 2.404694 2.494184 2.732837 2.589915 2.826578 2.790411 2.786875 2.683050 2.842933 2.720471 2.810100 2.841047 2.913575 3.038577 2.652830 2.735849 2.876040 2.928188 2.970879 2.807099 2.703368 2.977473 2.673653 2.812107 2.837480 2.734065 2.742319 2.786691 2.760262 3.886361 2.995041 2.963289 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13250 0.85922 0.96517 0.89472 1.32211 1.05030 1.00173 0.46235 0.22803 0.38772 1.13275 0.85884 0.98934 0.92972 0.89907 1.32863 1.06021 0.20600 0.43839 0.38362 1.13275 0.85884 0.98938 0.92919 1.07503 1.16261 1.05066 0.30085 0.35111 0.37701 1.15912 0.83114 0.82092 0.74367 1.02823 0.94969 1.13382 0.19504 0.07690 0.43708 1.15965 0.83048 0.89204 0.64989 0.94417 1.00048 0.96682 0.06005 0.17297 0.31216 1.17426 0.81387 0.74091 0.48157 0.88789 0.90569 0.83522 -0.11960 -0.17634 0.24819 1.17444 0.81385 0.76734 0.37631 0.94110 0.85471 0.75705 -0.08444 -0.03773 0.17324 1.17459 0.81367 0.78473 0.40678 0.93323 0.85442 0.68816 0.02177 0.05427 0.19613 1.17437 0.81381 0.75384 0.62277 0.94404 0.94109 0.72766 0.15903 0.17499 0.19839 1.17435 0.81388 0.75346 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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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.303854 -0.226561 -0.227428 -0.375621 0.011294 0.208338 0.264117 0.072236 -0.510007 0.300641 -0.333509 0.383620 -0.394570 -0.370049 -0.361110 -0.648037 -0.230694 -0.228868 -0.227345 0.325548 0.251532 0.286929 0.373049 0.269755 0.266149 0.238118 0.241697 0.237710 0.236861 0.234188 0.235872 0.00000 -4.88197268e-01 2.14917709e+00 -5.41408316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2409 5.4627 -1.3761 5.7684 -100.1017 -114.5100 -109.6285 28.1604 -4.2071 4.5798 7.9784 -6.4300 -1.5484 28.1604 -4.2071 4.5798 -67.9575 99.3572 6.4182 -11.9813 31.0516 6.0778 -1.7250 -10.8709 -23.6039 -10.2946 -4199.6686 -2674.8176 -280.7493 201.3178 -170.4819 197.7734 68.0810 -63.2705 44.7659 -1254.9377 -816.9658 -491.7934 64.3691 -31.5752 -49.2406 0 -874.695678 3.646E-9 7.343E-5 5.9317271,-4.7805154,-1.1512117,20.9365992,-3.1278574,3.4049816 C01 [X(C14H12N2O3)] -0.4881973 2.1491771 -0.5414083 @ 0.000150912 -0.000232956 -0.000099728 -0.000050678 -0.000026786 -0.000031691 0.000073261 0.000021068 -0.000049757 -0.000157070 -0.000055010 -0.000126154 0.000018170 -0.000069495 0.000103699 0.000061863 -0.000001981 -0.000139281 -0.000140513 -0.000019607 -0.000039814 -0.000056273 0.000291783 0.000274268 -0.000008467 -0.000012724 -0.000007800 -0.000013668 -0.000043428 -0.000030232 -0.000002194 0.000038569 0.000017031 -0.000049290 0.000192814 -0.000026599 0.000001898 -0.000067080 -0.000022291 0.000000852 -0.000093253 0.000012192 0.000036941 0.000060059 0.000007123 0.000050342 0.000077337 0.000074345 0.000024092 0.000022136 0.000007002 -0.000040164 -0.000072133 -0.000038626 0.000011653 0.000035661 0.000040457 0.000011592 0.000026790 -0.000005100 -0.000026877 0.000005849 0.000043436 -0.000019894 -0.000018175 0.000012891 0.000151478 -0.000046063 0.000062601 -0.000013852 0.000043030 -0.000002458 0.000010032 -0.000039817 -0.000019854 -0.000002495 0.000043161 -0.000014875 -0.000023391 -0.000024398 0.000012993 -0.000000713 -0.000039241 0.000009736 -0.000006801 0.000011565 -0.000014881 0.000005268 -0.000003767 -0.000000087 0.000003982 -0.000003909 -0.000008546 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,13,11,9,10,12,6,7,8,4,5,1,2,3/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s1s6;s6;s8;s7;s5s9;s11s12;s10;s10;s4;s14;s15;s17s18;s9;s11;s13;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078661 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:16,19,17,18,14,15,13,11,9,10,12,6,7,8,4,5,1,2,3/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s1s6;s6;s8;s7;s5s9;s11s12;s10;s10;s4;s14;s15;s17s18;s9;s11;s13;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4228.inp" -scrdir="/scratch/" chk=000078661-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 000078661 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 16 16 16 14 14 12 12 12 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 15.9949146 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 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 0 0 2 2 0 0 0 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 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| 0.000266 0.000078 0.038719 0.014753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.894947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.4513418221 214 504 214 67 67 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 31 31 31 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 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,13,11,9,10,12,6,7,8,4,5,1,2,3/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s1s6;s6;s8;s7;s5s9;s11s12;s10;s10;s4;s14;s15;s17s18;s9;s11;s13;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.219147 0.000000 6.349638 2.286401 0.000000 2.611274 6.378079 6.388147 0.000000 6.140770 1.297244 1.297093 5.667179 0.000000 2.410878 4.822305 4.188924 2.455589 3.786252 0.000000 2.897701 5.040986 5.049937 1.367841 4.301331 1.463163 0.000000 1.291363 6.146994 5.117587 2.907321 5.001918 1.483912 2.558066 0.000000 3.679283 3.640817 2.773466 3.723876 2.478617 1.415468 2.473744 2.524226 0.000000 2.390510 6.554169 5.048367 4.389553 5.298211 2.608892 3.928814 1.500172 3.028316 0.000000 4.330796 4.166815 4.802721 2.442790 3.765194 2.495932 1.438130 3.859285 2.830718 5.090629 0.000000 4.855354 2.369118 2.373899 4.203452 1.464805 2.453918 2.836890 3.815735 1.405329 4.424421 2.429587 0.000000 5.128594 2.774749 3.659488 3.713939 2.493024 2.866479 2.467605 4.350174 2.461530 5.296579 1.392931 1.421481 0.000000 3.622046 6.201263 4.538062 5.209686 4.956566 3.165174 4.520639 2.569586 3.104773 1.421931 5.440291 4.348951 5.381160 0.000000 2.847370 7.751780 6.095790 5.282468 6.474910 3.807200 5.040342 2.499740 4.265960 1.421844 6.287243 5.668801 6.553759 2.451600 0.000000 3.927116 7.103748 7.491422 1.462929 6.607322 3.835023 2.506425 4.362857 4.979634 5.837895 2.939923 5.175594 4.332274 6.620322 6.695328 0.000000 4.774950 7.123714 5.210957 6.588023 5.885700 4.553371 5.929189 3.852504 4.351912 2.457199 6.824639 5.526763 6.665744 1.411730 2.825062 8.000985 0.000000 4.220168 8.496965 6.600246 6.645278 7.200371 5.016722 6.331212 3.805485 5.236181 2.457285 7.512276 6.607052 7.636528 2.828826 1.408437 8.063190 2.448786 0.000000 5.019929 8.218468 6.209728 7.209131 6.943858 5.321859 6.708976 4.337149 5.273645 2.839620 7.746657 6.548599 7.687512 2.449570 2.446900 8.642232 1.413803 1.416142 0.000000 4.018118 3.950051 2.409660 4.628302 2.661760 2.186249 3.475830 2.760366 1.092494 2.698963 3.921928 2.150430 3.436579 2.552393 3.819891 5.961699 3.591395 4.570549 4.478269 0.000000 5.008675 4.817322 5.768022 2.687796 4.641781 3.487261 2.191509 4.742933 3.923741 6.057726 1.093046 3.420262 2.151442 6.451876 7.216748 2.591158 7.847117 8.482928 8.762006 5.014747 0.000000 6.207753 2.427599 3.979644 4.613876 2.690827 3.959297 3.468109 5.442870 3.439698 6.353623 2.175862 2.173032 1.093445 6.347526 7.616709 4.996171 7.581660 8.664169 8.651255 4.317079 2.502990 0.000000 1.741738 7.014439 6.708627 1.040446 6.161116 2.549076 2.027145 2.422801 3.948201 3.859569 3.341578 4.720802 4.491022 4.861470 4.557503 2.193071 6.168078 5.932682 6.625251 4.677143 3.711010 5.469007 0.000000 3.950907 5.481242 4.037781 4.990518 4.313483 2.926100 4.151831 2.810235 2.689011 2.188310 4.865522 3.723946 4.702982 1.094804 3.447574 6.322236 2.170678 3.923071 3.437069 2.330454 5.860693 5.603637 4.845351 0.000000 2.562734 8.245023 6.736548 5.094990 7.002115 4.031917 5.073231 2.666296 4.706031 2.169914 6.395158 6.080691 6.821453 3.436383 1.094773 6.432708 3.919463 2.183485 3.445393 4.420206 7.242144 7.897273 4.260894 4.343700 0.000000 4.582350 6.981986 7.571432 2.138488 6.610310 4.252381 2.872825 4.946772 5.238989 6.443866 2.957519 5.247138 4.273656 7.260561 7.274129 1.107705 8.654956 8.664421 9.281827 6.249435 2.412046 4.796851 2.912027 6.963226 6.957234 0.000000 4.039678 8.165555 8.425142 2.093758 7.608988 4.543861 3.379737 4.760144 5.809397 6.198086 4.012249 6.158776 5.401306 7.094055 6.885940 1.101145 8.422980 8.250324 8.939754 6.720903 3.687676 6.093920 2.363589 6.910234 6.500461 1.787883 0.000000 4.598043 7.048395 7.623160 2.137791 6.664270 4.223305 2.862332 4.882917 5.248103 6.289836 2.969134 5.281045 4.305697 6.875761 7.281632 1.107140 8.255953 8.597515 9.031487 6.269780 2.429549 4.841923 2.945181 6.423795 7.147716 1.794477 1.787235 0.000000 5.722400 7.178459 5.261567 7.324684 6.017323 5.238952 6.573465 4.738063 4.853823 3.446894 7.321206 5.854824 7.023932 2.173047 3.920071 8.698975 1.095122 3.442611 2.180074 4.073409 8.338813 7.849746 6.998253 2.492171 5.014320 9.363785 9.179324 8.844564 0.000000 4.890934 9.463215 7.533114 7.419067 8.166854 5.943623 7.210029 4.671989 6.212390 3.448178 8.433082 7.584420 8.600871 3.924128 2.172841 8.804025 3.441849 1.095303 2.181340 5.545178 9.380599 9.634448 6.630826 5.018334 2.517309 9.381827 8.901169 9.408844 4.348890 0.000000 6.086035 9.015874 6.918559 8.301099 7.762412 6.397334 7.792783 5.432540 6.268318 3.935191 8.801301 7.493765 8.680965 3.441694 3.439532 9.730353 2.179563 2.182298 1.095584 5.409848 9.825254 9.613648 7.707529 4.339692 4.352998 10.377154 10.013327 10.104637 2.512267 2.514111 0.000000 C14H12N2O3 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 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,13,11,9,10,12,6,7,8,4,5,1,2,3/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:31O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;s2s3;;s4s6;s1s6;s6;s8;s7;s5s9;s11s12;s10;s10;s4;s14;s15;s17s18;s9;s11;s13;s4;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4475387 0.2836874 0.1807014 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= 9591 NPrTT= 49890 LenC2= 8477 LenP2D= 27790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.51D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -874.294673624891 -873.673993039626 0.620680585265 -872.084642355273 1.589350684353 -874.460928447969 -2.376286092697 -874.605230211345 -0.144301763376 -874.606876073038 -0.001645861693 -874.545658480222 0.061217592816 -874.691027164090 -0.145368683869 -874.694777982325 -0.003750818234 -874.695480179896 -0.000702197572 -874.695504325247 -0.000024145351 -874.695509939218 -0.000005613970 -874.695511547964 -0.000001608747 -874.695722629881 -0.000211081917 -874.695719048803 0.000003581078 -874.695723381274 -0.000004332471 -874.695723253073 0.000000128201 -874.695723429391 -0.000000176318 -874.695723557135 -0.000000127744 -874.695723560484 -0.000000003349 -874.695723560616 -0.000000000133 -874.695723560667 -0.000000000050 -874.695723560669 -0.000000000003 -874.695723561 23 8.705523224796e+02 -4.683254226929e+03 1.616554839066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.22D+03 2.71D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 9.18D+02 1.09D+01. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.93D+00 1.48D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 2.31D-03 6.70D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 5.80D-07 6.05D-05. 17 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 5.66D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 1.57D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.075 -8.553 245.425 -12.816 -9.861 93.842 527.031 5.448 637.684 -46.326 -33.194 168.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.400S 2017-06-13T08:25:38.000+02:00 -18.78515 -18.78487 -18.77049 -14.19737 -14.04302 -10.00679 -9.98913 -9.96596 -9.95226 -9.94603 -9.94256 -9.94235 -9.93412 -9.93312 -9.92696 -9.92538 -9.92279 -9.92254 -9.92211 -1.09270 -0.96248 -0.93695 -0.88834 -0.81227 -0.79419 -0.74096 -0.72423 -0.70113 -0.69160 -0.67286 -0.62144 -0.61407 -0.58046 -0.56416 -0.54514 -0.52478 -0.49555 -0.48443 -0.47263 -0.46677 -0.45574 -0.43740 -0.43477 -0.42441 -0.42137 -0.41993 -0.41052 -0.40175 -0.39329 -0.39013 -0.37596 -0.37170 -0.36826 -0.34995 -0.34190 -0.33068 -0.32440 -0.31515 -0.29600 -0.26279 -0.25223 -0.24679 -0.24510 -0.24327 -0.22517 -0.22355 -0.20832 -0.12385 -0.11700 -0.06556 -0.05277 -0.03652 -0.00563 0.06247 0.06819 0.07384 0.07713 0.08710 0.09691 0.10392 0.11857 0.11993 0.12910 0.13480 0.13868 0.14277 0.15457 0.15603 0.15799 0.16535 0.17292 0.18464 0.19473 0.19776 0.20414 0.21028 0.21387 0.22574 0.23885 0.24471 0.25849 0.26283 0.26771 0.27514 0.27870 0.28607 0.30144 0.30568 0.31104 0.32012 0.32425 0.32809 0.33630 0.34009 0.34477 0.34944 0.35789 0.36315 0.37446 0.37533 0.37732 0.38453 0.38864 0.39551 0.40200 0.40521 0.41619 0.41974 0.43385 0.44985 0.46149 0.46748 0.47366 0.47850 0.49577 0.50066 0.50808 0.52747 0.53605 0.54197 0.54583 0.56107 0.58830 0.59665 0.60602 0.61429 0.61513 0.63391 0.63621 0.63928 0.66004 0.67146 0.69254 0.69465 0.70586 0.72917 0.74955 0.76038 0.79941 0.82325 0.83711 0.86444 0.88109 0.89295 0.90240 0.91893 0.92713 0.94235 0.95694 0.96530 0.98840 1.01953 1.02023 1.02644 1.03573 1.05140 1.08424 1.09338 1.11179 1.11898 1.14112 1.16217 1.18409 1.21286 1.25624 1.27951 1.32260 1.33043 1.37246 1.44060 1.47711 1.50249 1.56356 1.67224 1.76656 22.23903 22.40449 22.50280 22.52174 22.53721 22.55274 22.56155 22.60820 22.64808 22.65879 22.67361 22.71071 22.75822 22.76205 31.36107 31.51120 41.46336 41.53477 41.57318 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 27 28 29 30 31 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.303823 -0.226579 -0.227436 -0.375657 0.011279 0.208149 0.264248 0.072401 -0.510072 0.300513 -0.333554 0.383811 -0.394574 -0.370122 -0.361112 -0.648053 -0.230554 -0.228870 -0.227362 0.325583 0.251495 0.286898 0.373055 0.269806 0.266123 0.238117 0.241697 0.237703 0.236827 0.234177 0.235887 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 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.303823 -0.226579 -0.227436 -0.002602 0.011279 0.208149 0.264248 0.072401 -0.184489 0.300513 -0.082059 0.383811 -0.107677 -0.100316 -0.094989 0.069463 0.006273 0.005307 0.008525 0.00000 2.60825052e-01 2.20931027e+00 4.48194969e-01 2.62075089e+02 -8.55322927e+00 2.45424916e+02 -1.28157252e+01 -9.86119607e+00 9.38418698e+01 -2.5410 -0.0008 -0.0007 -0.0004 5.4506 8.9627 41.1498 53.4271 62.4865 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1392 53.4236 62.4860 73.1612 84.9395 146.1532 158.0884 165.7112 184.5458 194.0820 228.5462 265.0756 295.2352 316.7144 345.1433 395.2313 406.6782 414.6000 459.7363 486.9600 509.0805 525.2816 589.7436 614.4902 628.1675 652.2962 669.6548 698.3456 711.6124 714.8629 749.6622 765.2462 799.8098 830.3991 831.2106 859.6676 865.4804 935.4267 948.6013 971.0958 988.6249 989.4511 992.9349 1004.5672 1026.9133 1061.3032 1087.0515 1095.7808 1113.6381 1115.2902 1151.7576 1171.1568 1176.0227 1191.6714 1214.3584 1257.7152 1290.0109 1318.8752 1331.7168 1348.3225 1379.7375 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0.5454 0.8431 0.5691 0.7932 0.9294 1.4283 1.6756 1.5306 1.6250 0.8994 0.6712 2.0470 0.8601 1.6456 0.8985 0.9199 1.6080 0.5455 0.5251 1.0096 1.4201 0.7827 1.9734 0.8918 0.8098 0.7905 1.4110 2.4230 1.1140 1.2987 0.9550 1.5060 2.2567 1.1460 0.8604 0.9598 4.3502 1.6143 2.6263 1.4021 2.1829 11.2152 4.0092 7.8548 6.6746 2.4942 2.1991 2.7154 1.3365 2.9243 1.4777 6.5358 5.2692 8.4438 3.9042 9.1223 10.8234 5.3726 5.9821 6.2468 6.2725 6.3255 6.3943 6.4566 6.4134 6.5289 6.5148 6.5523 6.5850 3.4207 1.2291 1.5426 0.2827 0.5513 1.3772 2.0123 1.7590 0.3879 5.2646 0.7470 0.4802 1.8093 1.3655 1.1547 3.9505 0.4574 6.8824 1.3537 0.4493 5.7053 7.4945 2.5886 0.3051 13.2144 52.9562 18.8858 37.3651 25.4864 7.5989 15.1658 0.6284 42.8485 34.7206 18.2721 4.6383 85.8940 21.0878 15.9183 7.3155 4.8000 1.7579 2.1567 0.2676 5.9078 2.8196 10.3108 31.3649 2.0927 7.0478 6.2946 36.4098 0.5667 49.5164 623.1027 48.4885 282.6272 2.8570 47.8659 150.7479 50.5164 5.2136 14.1065 12.1333 54.5443 6.5402 15.8706 4.4330 15.9595 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