Gaussian 09 GINC-KIMIK2033 CBGUSER 000281035 EM64L-G09RevD.01 24-Mar-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 150.1164 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:21NN2N2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s7;s8;s6;s9s10;s5;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5962.inp" -scrdir="/scratch/" chk=000281035.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 000281035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 2 4 5 3 6 7 8 6 13 11 9 14 10 15 12 16 12 17 18 19 20 21 1.3779 1.4386 1.4114 1.2925 1.4167 1.4062 1.4071 1.3977 1.0712 1.4718 1.3969 1.088 1.3954 1.0934 1.3981 1.0904 1.3992 1.0908 1.1036 1.0978 1.1036 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 2 1 1 7 1 1 6 3 3 5 4 4 9 4 4 10 7 7 12 8 8 12 6 6 6 18 18 19 9 9 10 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 4 5 5 3 6 7 8 8 6 13 13 5 11 11 9 14 14 10 15 15 12 16 16 12 17 17 18 19 20 19 20 20 10 21 21 123.5383 108.6429 127.8188 109.4601 109.7444 119.7332 119.4672 120.7996 105.123 124.2483 130.6287 107.0296 122.5543 130.4161 119.0734 121.1157 119.8108 119.1195 120.4336 120.4468 120.5566 119.4914 119.9521 120.5308 119.4988 119.9704 111.11 112.3643 111.1085 107.8314 106.3265 107.8322 119.9201 120.0631 120.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 5 2 2 4 4 1 2 2 1 1 8 8 1 1 7 7 1 1 13 13 3 3 3 5 5 5 4 4 14 14 4 4 15 15 7 7 16 16 8 8 17 17 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 4 4 4 4 5 5 5 5 3 6 6 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 3 3 7 8 7 8 6 13 6 13 6 5 11 9 14 9 14 10 15 10 15 3 11 3 11 18 19 20 18 19 20 12 16 12 16 12 17 12 17 10 21 10 21 9 21 9 21 179.9669 -0.0469 179.956 -0.0428 -0.0276 179.9737 0.0428 -179.9894 -179.9717 -0.0039 0.031 -0.0034 179.9953 -179.9894 0.0032 0.0094 -179.9981 179.9893 -0.005 -0.0095 179.9963 -0.0243 179.9772 -179.9892 0.0123 59.0749 179.9914 -59.0922 -120.9268 -0.0103 120.9061 -0.0063 179.9929 -179.999 0.0003 0.0065 -179.9929 -179.9992 0.0013 0.0035 179.9962 -179.9958 -0.003 -0.0036 -179.9963 179.9959 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3828 LenP2D= 13554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.12D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01139 0.01181 0.01423 0.01516 0.01758 0.01803 0.01909 0.02016 0.02062 0.02075 0.02104 0.02106 0.02116 0.02122 0.02128 0.04299 0.07416 0.07496 0.11587 0.15564 0.16000 0.16000 0.16000 0.16006 0.16009 0.16059 0.16138 0.18900 0.21965 0.22013 0.22878 0.23708 0.23973 0.26660 0.27309 0.33187 0.33285 0.33976 0.34299 0.34471 0.34734 0.34803 0.35001 0.35286 0.37222 0.37416 0.39006 0.40692 0.41436 0.42011 0.44801 0.45298 0.45726 0.46089 0.49173 0.51100 0.61959 RFO step: Lambda=-3.59503824D-06. 1 2 3 0.00175429 0.00000237 0.00000000 0.00000195 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.69145 2.70655 2.61634 2.53930 2.65330 2.67617 2.67746 2.64501 2.04861 2.83502 2.66658 2.06830 2.66272 2.06464 2.67012 2.06964 2.67340 2.06963 2.08706 2.08340 2.08707 2.06900 2.09479 1.91474 2.27365 1.85839 1.91446 2.10329 2.07983 2.10006 1.84729 2.15956 2.27634 1.88988 2.12421 2.26910 2.08775 2.11179 2.08365 2.08423 2.07810 2.12086 2.10284 2.08333 2.09701 2.10706 2.08136 2.09477 1.93441 1.94021 1.93450 1.89056 1.87137 1.89059 2.08443 2.09868 2.10008 -3.13839 0.00543 -3.14067 0.00060 -0.00184 3.13943 -0.00477 3.13916 3.13936 0.00011 -0.00384 0.00098 -3.14032 3.14131 -0.00024 0.00004 -3.14151 -3.14136 0.00024 -0.00008 3.14151 0.00239 -3.13953 3.14142 -0.00050 1.03758 3.14124 -1.03820 -2.10364 0.00001 2.10377 0.00003 -3.14157 3.14158 -0.00002 0.00006 -3.14157 -3.14154 0.00002 -0.00005 3.14159 3.14155 0.00001 0.00001 3.14155 -3.14155 -0.00001 0.00015 -0.00028 0.00005 -0.00029 0.00039 -0.00002 0.00012 -0.00044 0.00016 0.00015 0.00008 0.00013 0.00016 -0.00001 0.00024 0.00007 0.00019 0.00005 0.00007 0.00010 0.00006 0.00006 -0.00030 0.00035 -0.00005 -0.00055 0.00048 -0.00011 0.00001 0.00010 -0.00002 0.00002 0.00000 -0.00025 0.00023 0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00003 0.00002 -0.00006 0.00001 0.00004 0.00006 -0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00018 -0.00029 -0.00008 -0.00006 0.00006 0.00008 0.00025 0.00012 0.00012 -0.00001 0.00022 -0.00007 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00011 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00012 0.00005 0.00103 0.00037 -0.00003 -0.00003 -0.00050 -0.00002 0.00026 -0.00010 -0.00001 -0.00020 0.00004 -0.00013 -0.00002 -0.00005 -0.00003 -0.00009 0.00003 -0.00009 -0.00004 -0.00073 0.00062 0.00010 -0.00077 0.00026 0.00011 -0.00005 -0.00006 0.00006 -0.00045 0.00039 -0.00017 -0.00043 0.00060 0.00007 0.00015 -0.00022 -0.00003 -0.00022 0.00024 -0.00005 -0.00001 0.00006 0.00007 -0.00013 0.00006 -0.00029 -0.00004 -0.00037 0.00020 0.00036 0.00017 -0.00001 -0.00007 0.00007 -0.00297 -0.00505 -0.00144 -0.00113 0.00113 0.00144 0.00445 0.00220 0.00209 -0.00017 0.00355 -0.00089 -0.00117 0.00025 0.00016 -0.00006 -0.00015 -0.00021 -0.00021 0.00009 0.00009 -0.00224 -0.00193 0.00023 0.00054 0.00015 0.00019 0.00013 -0.00020 -0.00017 -0.00023 -0.00001 -0.00002 0.00008 0.00006 -0.00005 -0.00002 -0.00005 -0.00002 0.00005 0.00000 0.00006 0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00072 -0.00029 -0.00019 -0.00132 -0.00004 -0.00007 0.00023 0.00007 0.00030 -0.00004 0.00018 0.00028 0.00041 -0.00009 0.00047 0.00013 0.00030 0.00013 0.00021 0.00015 0.00021 0.00015 0.00025 -0.00002 -0.00023 -0.00030 0.00069 -0.00055 0.00027 0.00027 -0.00004 0.00051 -0.00046 -0.00033 0.00103 -0.00070 -0.00020 -0.00023 0.00043 0.00000 0.00013 -0.00013 0.00012 -0.00013 0.00002 -0.00021 0.00015 0.00006 0.00051 -0.00018 0.00050 -0.00020 -0.00046 -0.00020 0.00002 0.00003 -0.00006 -0.00037 -0.00061 -0.00018 -0.00014 0.00013 0.00016 0.00051 0.00026 0.00023 -0.00002 0.00046 -0.00016 -0.00017 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00022 -0.00021 0.00005 0.00006 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 -0.00041 -0.00014 -0.00029 0.00033 -0.00010 0.00021 -0.00043 0.00028 0.00022 0.00008 0.00026 0.00021 -0.00004 0.00034 0.00012 0.00025 0.00010 0.00013 0.00018 0.00012 0.00011 -0.00048 0.00061 -0.00013 -0.00107 0.00095 -0.00044 0.00022 0.00022 0.00002 0.00006 -0.00007 -0.00050 0.00060 -0.00010 -0.00013 -0.00007 0.00020 -0.00003 -0.00008 0.00011 0.00007 -0.00014 0.00007 -0.00014 0.00002 0.00012 0.00022 -0.00022 0.00013 0.00000 -0.00010 -0.00003 0.00001 -0.00003 0.00002 -0.00333 -0.00566 -0.00161 -0.00127 0.00126 0.00160 0.00496 0.00245 0.00232 -0.00018 0.00401 -0.00104 -0.00134 0.00027 0.00018 -0.00007 -0.00016 -0.00024 -0.00024 0.00010 0.00010 -0.00246 -0.00214 0.00027 0.00060 0.00019 0.00019 0.00009 -0.00017 -0.00017 -0.00027 -0.00001 -0.00002 0.00008 0.00007 -0.00005 -0.00002 -0.00005 -0.00003 0.00006 0.00000 0.00007 0.00001 -0.00003 0.00003 -0.00005 0.00001 2.69186 2.70614 2.61620 2.53900 2.65363 2.67606 2.67766 2.64458 2.04889 2.83524 2.66666 2.06857 2.66293 2.06460 2.67046 2.06975 2.67365 2.06973 2.08718 2.08358 2.08719 2.06911 2.09431 1.91535 2.27353 1.85733 1.91541 2.10285 2.08005 2.10028 1.84730 2.15962 2.27626 1.88938 2.12480 2.26900 2.08762 2.11172 2.08385 2.08420 2.07802 2.12097 2.10291 2.08319 2.09709 2.10693 2.08137 2.09489 1.93462 1.93999 1.93463 1.89056 1.87127 1.89055 2.08444 2.09864 2.10010 3.14146 -0.00022 3.14090 -0.00067 -0.00058 3.14103 0.00018 -3.14157 -3.14151 -0.00008 0.00017 -0.00007 3.14153 3.14158 -0.00007 -0.00003 3.14151 3.14159 0.00001 0.00001 -3.14157 -0.00007 3.14152 -3.14150 0.00009 1.03777 3.14143 -1.03810 -2.10382 -0.00016 2.10349 0.00002 3.14159 -3.14152 0.00005 0.00001 -3.14159 -3.14159 -0.00001 0.00000 3.14159 -3.14156 0.00002 -0.00002 3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000555 0.000138 0.008339 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.589177e-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 1 1 1 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 2 4 5 3 6 7 8 6 13 11 9 14 10 15 12 16 12 17 18 19 20 21 1.4243 1.4322 1.3845 1.3437 1.4041 1.4162 1.4168 1.3997 1.0841 1.5002 1.4111 1.0945 1.4091 1.0926 1.413 1.0952 1.4147 1.0952 1.1044 1.1025 1.1044 1.0949 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 4 1 2 1 1 7 1 1 6 3 3 5 4 4 9 4 4 10 7 7 12 8 8 12 6 6 6 18 18 19 9 9 10 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 4 5 5 3 6 7 8 8 6 13 13 5 11 11 9 14 14 10 15 15 12 16 16 12 17 17 18 19 20 19 20 20 10 21 21 120.0225 109.7066 130.2708 106.4781 109.6906 120.5096 119.1656 120.3248 105.8417 123.7337 130.4244 108.2821 121.708 130.0099 119.619 120.9967 119.3843 119.4175 119.0664 121.5161 120.4841 119.3661 120.1498 120.7258 119.2529 120.0213 110.8333 111.1658 110.8387 108.3211 107.2214 108.3226 119.4288 120.2453 120.3259 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 5 2 2 5 5 2 2 4 4 1 2 2 1 1 8 8 1 1 7 7 1 1 13 13 3 3 3 5 5 5 4 4 14 14 4 4 15 15 7 7 16 16 8 8 17 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 4 4 4 4 5 5 5 5 3 6 6 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 3 3 7 8 7 8 6 13 6 13 6 5 11 9 14 9 14 10 15 10 15 3 11 3 11 18 19 20 18 19 20 12 16 12 16 12 17 12 17 10 21 10 21 9 21 9 180.1832 0.3114 180.0529 0.0344 -0.1052 179.8763 -0.2736 -180.1392 -180.1282 0.0062 -0.22 0.056 180.0732 179.9835 -0.014 0.0022 180.0046 180.0135 0.0139 -0.0049 -180.0045 0.137 180.118 -180.0097 -0.0288 59.449 179.9796 -59.4843 -120.5297 0.0008 120.5369 0.0018 180.0011 -180.0006 -0.0014 0.0036 -179.9986 -179.9967 0.0011 -0.0031 179.9998 -180.0023 0.0006 0.0003 179.9974 180.0025 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.1164 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:21NN2N2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s7;s8;s6;s9s10;s5;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.377926 0.000000 2.180811 1.292511 0.000000 1.438611 2.481673 3.552900 0.000000 1.411393 2.265853 2.262819 2.559616 0.000000 2.230430 2.216944 1.416710 3.639291 1.397671 0.000000 2.460373 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15933 0.83078 0.84596 0.72646 0.99452 0.94533 1.10886 0.11191 0.07977 0.40986 1.16016 0.82982 0.92397 0.85264 0.90259 1.00198 0.90085 0.03503 0.18818 0.26934 1.15999 0.83000 0.90951 0.81207 0.95547 1.03954 0.86565 0.07564 0.18699 0.27975 1.17436 0.81412 0.76962 0.27378 0.79548 0.96510 0.82678 -0.07892 -0.20207 0.20000 1.17429 0.81422 0.75604 0.47430 0.86186 0.91291 0.84910 0.05071 0.18931 0.25480 1.17440 0.81408 0.77109 0.34966 0.93278 0.83020 0.81242 -0.05859 -0.02836 0.23220 1.17431 0.81412 0.75135 0.51816 0.93667 0.91985 0.78844 0.07444 0.11566 0.25105 1.17433 0.81409 0.75261 0.54465 0.92926 0.94113 0.76527 0.04925 0.16574 0.22313 1.17438 0.81410 0.75568 0.52307 0.92104 0.94485 0.75531 0.00187 0.10023 0.23778 1.17439 0.81412 0.75663 0.51924 0.92811 0.94082 0.75050 0.00925 0.06689 0.24057 1.17414 0.81438 0.72598 0.69464 0.88603 0.93115 0.94019 0.14586 0.20980 0.22634 1.17438 0.81415 0.75624 0.51970 0.94687 0.91570 0.76054 0.15094 -0.03322 0.23996 0.51716 0.20588 0.51929 0.25142 0.50917 0.20287 0.51774 0.24905 0.51716 0.24600 0.50618 0.24647 0.51093 0.26140 0.50619 0.24646 0.51814 0.24473 -1.8828 3.8936 -0.0014 4.3249 -60.7644 -67.1550 -73.8500 9.3029 -0.0029 0.0035 6.4920 0.1015 -6.5935 9.3029 -0.0029 0.0035 -24.4258 8.8050 0.1225 -23.5230 20.5011 0.0231 7.3027 -5.0436 0.0327 -0.0134 -2447.0367 -478.5610 -84.5036 47.5864 -0.0001 5.7710 0.0055 0.0103 -0.0178 -530.5878 -495.9348 -109.0417 0.0092 0.0131 -10.8401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:21NN2N2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s7;s8;s6;s9s10;s5;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424256 0.000000 2.218072 1.343737 0.000000 1.432244 2.474085 3.571343 0.000000 1.384507 2.296786 2.272326 2.555729 0.000000 2.221251 2.246873 1.404065 3.633077 1.399677 0.000000 2.473119 3.770930 4.686560 1.416168 3.050551 4.383869 0.000000 2.456961 2.835340 4.153947 1.416849 3.790368 4.621896 2.457470 0.000000 3.758239 4.917799 5.968990 2.443768 4.459332 5.776571 1.411094 2.828945 0.000000 3.744249 4.244386 5.560239 2.440090 4.988461 5.955155 2.823961 1.409051 2.441756 0.000000 3.697935 3.668354 2.536989 5.081022 2.628656 1.500229 5.674712 6.119655 7.085214 7.441377 0.000000 4.260024 5.115902 6.341369 2.827835 5.268194 6.449268 2.451652 2.454337 1.412968 1.414701 7.867907 0.000000 2.181536 3.333674 3.335603 2.918608 1.084077 2.258797 2.884426 4.303428 4.254695 5.311159 3.084213 5.302312 0.000000 2.723055 4.140878 4.787605 2.190872 2.763638 4.163286 1.094500 3.454681 2.169036 3.918389 5.259118 3.437520 2.226850 0.000000 2.662097 2.445103 3.778413 2.169160 4.043503 4.561088 3.439579 1.092561 3.921338 2.188286 6.044615 3.452237 4.773067 4.348873 0.000000 4.639210 5.890869 6.855132 3.433534 5.125681 6.500572 2.169420 3.924136 1.095204 3.437247 7.704409 2.179551 4.710415 2.485201 5.016486 0.000000 4.620771 4.872502 6.215537 3.430039 5.932201 6.783402 3.919153 2.166356 3.436104 1.095201 8.282639 2.179730 6.339861 5.013589 2.515477 4.345756 0.000000 4.278661 4.062583 2.856726 5.667328 3.337562 2.156150 6.331355 6.618307 7.727529 7.960161 1.104423 8.454719 3.836943 5.959878 6.453857 8.372116 8.753669 0.000000 4.094855 4.402436 3.448167 5.354239 2.798527 2.158834 5.678872 6.550159 7.075118 7.784857 1.102486 8.021485 2.844776 5.067448 6.643124 7.552609 8.709085 1.789055 0.000000 4.277620 4.063506 2.857043 5.665425 3.337667 2.156222 6.328675 6.616784 7.724615 7.958179 1.104429 8.452115 3.836864 5.956953 6.453062 8.368861 8.751926 1.778136 1.789076 0.000000 5.354883 6.182963 7.425482 3.922702 6.345606 7.542005 3.443500 3.445580 2.180293 2.182719 8.953894 1.094867 6.324494 4.339457 4.359190 2.514536 2.515474 9.540373 9.080467 9.537611 0.000000 3.0845494 0.5057725 0.4357178 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3823 LenP2D= 13530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.60D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -511.687833130333 -511.681891146362 0.005941983971 -511.830049180599 -0.148158034237 -511.837644259165 -0.007595078567 -511.883763674928 -0.046119415763 -511.885985632246 -0.002221957318 -511.886155171946 -0.000169539700 -511.886197977825 -0.000042805880 -511.886204728387 -0.000006750562 -511.886257720114 -0.000052991727 -511.886257681874 0.000000038240 -511.886257817963 -0.000000136089 -511.886257841424 -0.000000023461 -511.886257852854 -0.000000011430 -511.886257853233 -0.000000000380 -511.886257853253 -0.000000000020 -511.886257853255 -0.000000000001 -511.886257853 17 5.098206961888e+02 -2.448795678770e+03 7.977996445626e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40762199e-01 1.53184095e+00 -5.51193971e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001577384 0.037520331 0.000067929 -0.041740275 -0.037864527 -0.000066928 0.044218606 0.010492474 0.000030776 0.015079194 -0.006105707 0.000013748 -0.000170392 -0.016070910 -0.000074529 -0.020567934 -0.002498758 0.000019683 0.005016294 0.001966850 0.000010528 0.007325234 -0.009041212 0.000004742 -0.003816078 0.009844238 -0.000006157 -0.005401983 -0.007807451 -0.000010242 0.016132161 0.002129975 -0.000000210 -0.011971949 0.000661458 0.000011621 -0.002628098 0.008432435 -0.000003007 0.001717595 0.003368027 0.000003938 0.002432218 0.001616821 0.000003388 -0.001285161 0.003116859 -0.000001132 -0.001461360 -0.002568521 -0.000003947 0.000524860 -0.000323229 -0.001135131 -0.001251340 0.002942845 -0.000000068 0.000533298 -0.000321329 0.001137226 -0.004262273 0.000509330 -0.000002227 0.044218606 0.011636975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.892161622103 -511.892192512069 -0.000030889966 -511.892181513530 0.000010998538 -511.892195090655 -0.000013577125 -511.892195379182 -0.000000288527 -511.892195430596 -0.000000051414 -511.892195432383 -0.000000001787 -511.892195432586 -0.000000000203 -511.892195432611 -0.000000000025 -511.892195432622 -0.000000000010 -511.892195433 10 5.094385067878e+02 -2.440178939006e+03 7.937629435676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -14.092572 -14.056403 -14.022840 -9.970366 -9.951787 -9.943031 -9.926636 -9.923288 -9.920231 -9.918583 -9.917694 -9.902996 -1.004998 -0.856253 -0.784984 -0.749367 -0.697810 -0.692977 -0.650747 -0.601281 -0.573900 -0.541157 -0.528077 -0.503039 -0.453284 -0.433623 -0.424781 -0.415112 -0.400948 -0.389715 -0.380979 -0.374818 -0.353608 -0.339612 -0.332729 -0.319504 -0.286299 -0.271802 -0.243433 -0.237829 -0.222734 -0.214033 -0.080063 -0.053040 -0.021841 0.003158 0.063455 0.089277 0.093849 0.094079 0.106288 0.121590 0.130833 0.134107 0.139853 0.150610 0.161344 0.171445 0.175867 0.194329 0.206747 0.218190 0.231676 0.238758 0.242500 0.263041 0.264091 0.266237 0.283647 0.299251 0.303438 0.319806 0.329418 0.346775 0.348282 0.362593 0.366607 0.373911 0.379576 0.390255 0.392040 0.395622 0.415201 0.419990 0.434330 0.439488 0.463603 0.464858 0.465522 0.491892 0.520871 0.534105 0.553966 0.592705 0.596720 0.615620 0.617571 0.621030 0.634351 0.643764 0.649207 0.699229 0.743480 0.808286 0.855226 0.886693 0.898369 0.911424 0.939573 0.954456 0.979008 1.003281 1.029239 1.040616 1.059806 1.084764 1.129967 1.158028 1.236285 1.245822 1.285483 1.290404 1.331128 1.426187 1.476412 1.529761 22.259459 22.364802 22.530447 22.543581 22.603422 22.619287 22.661272 22.681318 22.756808 31.383368 31.470175 31.552235 22.043726 22.048013 22.046281 15.956510 15.954178 15.955085 15.954884 15.955826 15.955810 15.956082 15.954502 15.956324 1.914385 2.025192 1.618351 1.806440 1.732113 1.609776 1.578522 1.801190 1.509864 1.602618 1.645088 1.276126 1.280508 1.367228 1.231833 1.438277 1.345902 1.199082 1.468245 1.010743 1.173229 1.060546 1.418975 1.380570 1.447525 1.862319 1.169420 1.325913 2.200021 1.482034 1.741414 1.378722 1.882601 1.748478 1.551751 1.246003 1.803334 1.445304 2.118014 1.176154 1.187550 1.420727 1.628179 1.524044 1.317097 0.901853 1.380070 1.622266 1.169400 1.462120 1.922745 1.476870 1.312011 1.269811 1.207048 1.372600 1.256963 1.285380 1.858987 1.346844 2.103987 1.974719 1.366033 1.531922 1.418601 2.033010 2.042206 2.298247 1.490162 2.276719 1.879509 2.397239 1.542033 2.675203 2.138637 1.497077 2.078158 2.279678 2.395274 1.943936 2.194133 2.307852 2.451480 2.620952 2.006602 2.113951 2.411712 2.038800 1.951648 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15934 0.83078 0.84603 0.72959 0.99622 0.94951 1.09671 0.10744 0.08461 0.40833 1.16037 0.82965 0.93632 0.89261 0.88151 0.94481 0.90617 0.05034 0.18424 0.29060 1.16006 0.82996 0.91187 0.82749 0.93730 1.03894 0.85531 0.08202 0.18899 0.28707 1.17437 0.81414 0.76842 0.28753 0.79631 0.96135 0.82475 -0.08215 -0.19516 0.20263 1.17428 0.81422 0.75653 0.47241 0.86378 0.91776 0.84646 0.04887 0.18595 0.24568 1.17442 0.81410 0.77068 0.35841 0.92597 0.82824 0.81433 -0.05624 -0.03368 0.23197 1.17434 0.81414 0.75074 0.52910 0.92811 0.91573 0.78479 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8101 3.9481 0.0014 4.3432 -60.6563 -67.1086 -74.1797 9.1871 0.0006 -0.0070 6.6586 0.2063 -6.8649 9.1871 0.0006 -0.0070 -24.6726 8.6181 0.2156 -23.2046 20.1295 0.0996 7.9112 -5.0613 0.0612 -0.0228 -2473.1797 -482.1782 -85.2078 48.6462 0.2210 9.4701 -0.1255 0.3306 -0.0821 -536.9883 -503.2813 -110.4119 0.0127 0.0628 -8.8280 0 -511.8921954 5.665E-9 2.161E-4 4.9505011,0.1533631,-5.1038641,6.8303592,0.0004425,-0.0052295 C01 [X(C9H9N3)] -0.7121413 1.5532846 0.0005658 @ 0.000144623 0.000338789 -0.000551958 0.000026743 -0.000684367 0.000642984 -0.000780432 0.000021849 -0.000368931 0.000227562 -0.000054448 -0.000126719 0.000284159 -0.000302839 0.000427752 -0.000047160 0.000515389 -0.000062612 0.000079001 -0.000045739 0.000002954 0.000087583 -0.000148517 0.000019952 0.000065428 0.000093664 0.000008717 -0.000075961 -0.000124610 0.000004108 0.000033640 0.000021135 -0.000034415 -0.000139371 -0.000030759 -0.000003796 -0.000025483 0.000162931 0.000025751 0.000087714 0.000101038 0.000004832 0.000027137 0.000027431 -0.000001485 -0.000008771 0.000069610 0.000001031 -0.000015183 -0.000053285 -0.000000287 0.000065961 -0.000011389 -0.000035627 -0.000019813 0.000099415 0.000006656 0.000046198 -0.000010180 0.000039736 -0.000063575 0.000014880 0.000001355 150.1164 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:21NN2N2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s7;s8;s6;s9s10;s5;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000281035 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:21NN2N2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s7;s8;s6;s9s10;s5;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6390.inp" -scrdir="/scratch/" chk=000281035-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 000281035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000785 0.000217 0.011769 0.002851 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.066574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.0853037158 138 324 138 42 42 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 21 21 21 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 0 150.1164 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:21NN2N2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s7;s8;s6;s9s10;s5;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424257 0.000000 2.218072 1.343738 0.000000 1.432244 2.474086 3.571343 0.000000 1.384507 2.296786 2.272326 2.555728 0.000000 2.221250 2.246873 1.404064 3.633077 1.399677 0.000000 2.473118 3.770930 4.686560 1.416167 3.050550 4.383869 0.000000 2.456961 2.835340 4.153946 1.416849 3.790368 4.621896 2.457470 0.000000 3.758239 4.917800 5.968990 2.443769 4.459332 5.776571 1.411094 2.828946 0.000000 3.744249 4.244386 5.560239 2.440089 4.988461 5.955155 2.823961 1.409051 2.441756 0.000000 3.697935 3.668354 2.536989 5.081022 2.628656 1.500229 5.674711 6.119654 7.085214 7.441377 0.000000 4.260024 5.115902 6.341369 2.827836 5.268194 6.449268 2.451652 2.454337 1.412968 1.414702 7.867906 0.000000 2.181536 3.333674 3.335603 2.918608 1.084077 2.258796 2.884426 4.303427 4.254695 5.311159 3.084212 5.302312 0.000000 2.723055 4.140878 4.787605 2.190872 2.763637 4.163286 1.094500 3.454680 2.169037 3.918389 5.259118 3.437520 2.226850 0.000000 2.662097 2.445103 3.778413 2.169160 4.043503 4.561088 3.439579 1.092561 3.921338 2.188286 6.044614 3.452238 4.773066 4.348873 0.000000 4.639210 5.890869 6.855132 3.433534 5.125681 6.500572 2.169421 3.924136 1.095204 3.437247 7.704409 2.179551 4.710415 2.485201 5.016486 0.000000 4.620770 4.872501 6.215537 3.430039 5.932201 6.783401 3.919153 2.166356 3.436104 1.095201 8.282638 2.179730 6.339861 5.013589 2.515476 4.345755 0.000000 4.278662 4.062583 2.856726 5.667328 3.337563 2.156150 6.331355 6.618307 7.727530 7.960161 1.104424 8.454720 3.836943 5.959878 6.453858 8.372117 8.753669 0.000000 4.094856 4.402436 3.448167 5.354239 2.798528 2.158835 5.678872 6.550159 7.075118 7.784857 1.102486 8.021486 2.844776 5.067448 6.643124 7.552609 8.709085 1.789055 0.000000 4.277620 4.063506 2.857042 5.665425 3.337667 2.156222 6.328675 6.616784 7.724616 7.958179 1.104429 8.452115 3.836864 5.956953 6.453062 8.368861 8.751926 1.778136 1.789077 0.000000 5.354883 6.182963 7.425482 3.922702 6.345606 7.542005 3.443500 3.445580 2.180293 2.182719 8.953894 1.094867 6.324494 4.339457 4.359190 2.514536 2.515474 9.540373 9.080467 9.537611 0.000000 C9H9N3 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 0 150.1164 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:21NN2N2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s7;s8;s6;s9s10;s5;s7;s8;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 3.0845494 0.5057725 0.4357178 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= 4095 NPrTT= 21189 LenC2= 3823 LenP2D= 13530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.60D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -511.700585091576 -511.684405318786 0.016179772790 -511.833498093597 -0.149092774810 -511.849552205846 -0.016054112249 -511.889605621300 -0.040053415454 -511.892009432799 -0.002403811499 -511.892147577087 -0.000138144288 -511.892172003522 -0.000024426434 -511.892177344090 -0.000005340568 -511.892195206107 -0.000017862018 -511.892194918243 0.000000287865 -511.892195332181 -0.000000413938 -511.892195340967 -0.000000008787 -511.892195352851 -0.000000011884 -511.892195353137 -0.000000000286 -511.892195353162 -0.000000000025 -511.892195353173 -0.000000000011 -511.892195353164 0.000000000009 -511.892195353 18 5.094385379533e+02 -2.440179009951e+03 7.937629729291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 4.09D+02 1.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 1.01D+02 3.46D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 6.25D-01 1.21D-01. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 2.11D-04 1.84D-03. 48 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 5.23D-08 3.14D-05. 9 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 4.94D-12 3.14D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 7.26D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.352 -1.592 113.847 0.022 -0.021 50.700 337.594 -15.130 260.306 0.082 -0.069 76.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT678.700S 2018-03-24T02:52:31.000+01:00 -14.09257 -14.05640 -14.02284 -9.97037 -9.95179 -9.94303 -9.92663 -9.92329 -9.92023 -9.91858 -9.91769 -9.90300 -1.00500 -0.85625 -0.78499 -0.74937 -0.69781 -0.69298 -0.65075 -0.60128 -0.57390 -0.54116 -0.52808 -0.50304 -0.45328 -0.43362 -0.42478 -0.41511 -0.40095 -0.38971 -0.38098 -0.37482 -0.35361 -0.33961 -0.33273 -0.31950 -0.28630 -0.27180 -0.24343 -0.23783 -0.22273 -0.21403 -0.08006 -0.05304 -0.02184 0.00316 0.06346 0.08928 0.09385 0.09408 0.10629 0.12159 0.13083 0.13411 0.13985 0.15061 0.16134 0.17144 0.17587 0.19433 0.20675 0.21819 0.23168 0.23876 0.24250 0.26304 0.26409 0.26623 0.28365 0.29925 0.30344 0.31980 0.32942 0.34678 0.34829 0.36259 0.36661 0.37392 0.37958 0.39026 0.39204 0.39563 0.41521 0.41999 0.43433 0.43949 0.46361 0.46486 0.46552 0.49189 0.52087 0.53411 0.55396 0.59271 0.59672 0.61562 0.61757 0.62103 0.63435 0.64376 0.64920 0.69923 0.74349 0.80829 0.85523 0.88669 0.89837 0.91143 0.93957 0.95445 0.97900 1.00328 1.02924 1.04061 1.05981 1.08476 1.12997 1.15802 1.23629 1.24583 1.28548 1.29041 1.33112 1.42619 1.47641 1.52976 22.25946 22.36480 22.53045 22.54358 22.60342 22.61929 22.66127 22.68132 22.75681 31.38337 31.47018 31.55223 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 N N N C C C C C C C C C H H H H H H H H H -0.208519 -0.076613 -0.118998 0.447806 -0.325974 0.171809 -0.340536 -0.349606 -0.220918 -0.203358 -0.737840 -0.243804 0.273223 0.226359 0.291795 0.230144 0.233519 0.247026 0.223359 0.246997 0.234129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.208519 -0.076613 -0.118998 0.447806 -0.052750 0.171809 -0.114178 -0.057811 0.009226 0.030160 -0.020458 -0.009675 0.00000 -6.82316422e-01 1.56662307e+00 -2.95888061e-04 1.87351882e+02 -1.59155028e+00 1.13846811e+02 2.16990393e-02 -2.11907275e-02 5.07000811e+01 -18.5411 -15.0871 -5.8142 -0.0006 -0.0003 0.0003 4.1213 27.2961 88.9237 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 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 -18.4427 27.0150 88.9150 141.8606 214.3730 302.3153 316.9336 341.5218 401.4923 454.9724 508.4612 612.8937 630.1587 642.4122 663.6560 692.6689 707.2941 767.6692 781.2584 840.7836 893.1487 922.5234 954.7011 974.3427 977.2513 987.8397 1000.6590 1006.9194 1027.2652 1047.8992 1082.2046 1145.3567 1174.4471 1187.8429 1195.1239 1207.3481 1286.1352 1328.3108 1386.8158 1395.7213 1405.9741 1452.4332 1459.8159 1472.7896 1496.8999 1553.8161 1599.4780 1614.4168 2994.6325 3077.6737 3102.2544 3134.9524 3144.8681 3158.2439 3171.0011 3186.8232 3265.4129 3.5157 1.0944 4.4153 3.9580 3.5718 3.6720 4.8692 5.5414 2.8494 4.7888 3.2752 6.4373 2.8615 5.4812 6.8842 2.0462 4.9734 1.6820 1.5373 1.2563 6.7462 1.4195 2.7968 4.0843 1.3659 6.1341 1.3202 2.6280 2.1234 1.4827 1.6024 3.4568 1.0597 1.3650 5.1900 1.4576 3.9627 1.4142 5.7167 3.2982 1.4321 2.3983 1.0436 1.1310 2.7447 5.5280 6.6814 6.1280 1.0369 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