Gaussian 09 GINC-KIMIK2026 CBGUSER 000229270 EM64L-G09RevD.01 5-Jan-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 128.091 0 1 AuxInfo=1/0/N:8,9,10,6,5,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:16NN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s4s5;s3s4;s1;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26642.inp" -scrdir="/scratch/" chk=000229270.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 000229270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 9 10 5 6 11 6 7 7 10 9 10 7 9 8 12 13 14 15 16 1.402 1.4211 1.0022 1.3507 1.4065 1.3659 1.3521 1.3454 1.3849 1.4593 1.4076 1.4749 1.1011 1.101 1.1091 1.0944 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 9 1 1 7 1 1 2 2 2 3 6 6 6 12 12 13 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 6 11 11 7 10 10 7 9 9 2 8 8 3 5 5 12 13 14 13 14 14 5 15 15 4 16 16 106.5199 125.5205 127.9595 106.2049 115.1292 118.8282 105.8576 135.5853 118.5571 112.3215 121.6053 126.0732 129.4761 109.096 121.4279 112.3277 112.3284 110.4704 108.2802 106.5521 106.5526 119.2522 118.0651 122.6827 126.8054 117.3646 115.8298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 5 5 11 11 7 7 6 6 10 10 7 7 10 10 9 9 1 1 9 9 1 1 7 7 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 9 9 10 10 7 7 7 7 9 9 9 9 8 8 8 8 8 8 7 9 7 9 2 8 2 8 1 8 3 5 2 5 4 16 5 15 3 16 2 3 2 3 4 15 4 15 12 13 14 12 13 14 -0.0014 179.9952 -179.9979 -0.0013 -0.0019 -179.9986 179.9945 -0.0022 0.0044 -179.999 179.9959 -0.0052 -179.9789 0.0223 -0.0592 -179.9132 -0.0291 179.9741 0.0646 179.9205 0.0041 -179.9969 -179.9932 0.0058 -179.9985 -0.0019 -0.0022 179.9944 -61.1892 61.1715 179.9917 118.8145 -118.8248 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2522 LenP2D= 9403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.97D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01098 0.01401 0.01532 0.01572 0.01652 0.01739 0.01866 0.02060 0.02104 0.02183 0.02217 0.07149 0.07641 0.12654 0.16000 0.16000 0.16000 0.16024 0.16223 0.22433 0.23317 0.23911 0.24237 0.25157 0.28290 0.32634 0.33447 0.33566 0.33600 0.33977 0.34282 0.35052 0.38872 0.42842 0.43073 0.44650 0.46608 0.49188 0.49472 0.50861 0.54540 0.56439 RFO step: Lambda=-2.84874895D-05 EMin= 1.09761958D-02 1 2 3 0.00175102 0.00000538 0.00000000 0.00000660 0.00000431 0.00000431 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.63766 2.66474 1.92855 2.54337 2.65843 2.57581 2.57332 2.57949 2.60649 2.72596 2.66119 2.82723 2.09046 2.09046 2.07759 2.07168 2.06535 1.87318 2.21396 2.19604 1.83557 1.99330 2.05475 1.83048 2.37913 2.07358 1.96030 2.13229 2.19060 2.22283 1.92525 2.13511 1.94973 1.94973 1.89732 1.88122 1.89212 1.89212 2.07981 2.04585 2.15752 2.22981 2.03527 2.01809 -0.00012 3.14138 -3.14159 -0.00010 -0.00008 -3.14152 3.14139 -0.00004 0.00025 -3.14151 3.14134 -0.00032 -3.14093 0.00073 -0.00194 -3.13898 -0.00069 3.14080 0.00197 3.13905 0.00027 -3.14138 -3.14124 0.00029 3.14139 -0.00008 -0.00031 3.14140 -1.05461 1.05420 3.14139 2.08716 -2.08721 -0.00002 0.00032 0.00013 -0.00116 0.00042 0.00080 -0.00016 0.00126 0.00034 -0.00091 0.00066 -0.00065 0.00002 -0.00027 -0.00027 0.00017 -0.00023 0.00040 0.00014 0.00003 -0.00017 -0.00048 -0.00032 -0.00010 -0.00026 -0.00003 0.00029 0.00035 0.00034 -0.00070 -0.00003 0.00025 -0.00022 -0.00014 -0.00014 -0.00007 0.00012 0.00013 0.00013 0.00003 -0.00047 0.00044 0.00032 -0.00027 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00010 -0.00014 0.00004 0.00005 -0.00011 0.00014 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00028 -0.00064 0.00021 0.00038 0.00025 0.00027 0.00054 0.00114 -0.00014 -0.00014 -0.00044 0.00071 0.00002 0.00002 -0.00024 -0.00014 0.00003 -0.00024 0.00121 -0.00097 0.00003 -0.00066 0.00017 0.00042 0.00002 -0.00043 0.00020 0.00022 -0.00043 -0.00059 -0.00041 0.00100 -0.00055 -0.00055 -0.00085 -0.00012 0.00110 0.00110 -0.00002 -0.00047 0.00049 -0.00005 -0.00029 0.00035 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00005 0.00011 0.00012 -0.00032 0.00042 -0.00012 -0.00013 0.00032 -0.00041 0.00004 0.00003 0.00005 0.00005 -0.00003 -0.00002 -0.00005 -0.00004 0.00045 -0.00048 -0.00001 0.00048 -0.00045 0.00001 0.00053 0.00007 -0.00227 0.00068 0.00204 -0.00039 0.00273 0.00095 -0.00219 0.00162 -0.00159 0.00048 -0.00077 -0.00077 0.00035 -0.00067 0.00106 0.00062 0.00062 -0.00124 -0.00212 -0.00125 -0.00096 -0.00143 0.00011 0.00133 0.00140 0.00166 -0.00306 -0.00065 0.00154 -0.00088 -0.00112 -0.00112 -0.00062 0.00046 0.00127 0.00128 -0.00013 -0.00317 0.00330 0.00189 -0.00172 -0.00013 0.00037 0.00062 0.00004 0.00029 0.00024 -0.00025 0.00057 0.00008 -0.00076 -0.00025 0.00074 0.00099 -0.00178 -0.00206 0.00541 -0.00730 0.00183 0.00225 -0.00543 0.00717 -0.00085 -0.00062 -0.00105 -0.00081 0.00066 0.00022 0.00092 0.00048 0.00078 -0.00020 0.00029 0.00022 -0.00076 -0.00027 0.00081 -0.00058 -0.00205 0.00105 0.00229 -0.00012 0.00327 0.00209 -0.00233 0.00148 -0.00203 0.00119 -0.00075 -0.00075 0.00011 -0.00082 0.00109 0.00038 0.00183 -0.00221 -0.00209 -0.00190 -0.00078 -0.00102 0.00013 0.00089 0.00161 0.00188 -0.00349 -0.00125 0.00113 0.00012 -0.00167 -0.00167 -0.00147 0.00033 0.00237 0.00237 -0.00015 -0.00364 0.00380 0.00183 -0.00204 0.00020 0.00036 0.00058 0.00004 0.00027 0.00023 -0.00024 0.00054 0.00007 -0.00072 -0.00024 0.00070 0.00095 -0.00167 -0.00194 0.00509 -0.00688 0.00172 0.00212 -0.00511 0.00677 -0.00081 -0.00058 -0.00099 -0.00076 0.00063 0.00020 0.00088 0.00045 0.00123 -0.00068 0.00028 0.00070 -0.00121 -0.00025 2.63847 2.66416 1.92650 2.54443 2.66072 2.57569 2.57659 2.58158 2.60416 2.72744 2.65916 2.82841 2.08971 2.08971 2.07770 2.07086 2.06645 1.87356 2.21579 2.19383 1.83348 1.99140 2.05397 1.82946 2.37925 2.07447 1.96190 2.13417 2.18711 2.22158 1.92637 2.13523 1.94805 1.94806 1.89585 1.88156 1.89449 1.89450 2.07966 2.04221 2.16132 2.23164 2.03323 2.01829 0.00024 -3.14123 -3.14155 0.00017 0.00015 3.14143 -3.14125 0.00003 -0.00048 3.14144 -3.14115 0.00063 3.14059 -0.00121 0.00315 3.13733 0.00103 -3.14027 -0.00314 -3.13737 -0.00054 3.14122 3.14095 -0.00047 -3.14117 0.00012 0.00056 -3.14134 -1.05338 1.05353 -3.14151 2.08786 -2.08842 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001257 0.000325 0.007151 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550390e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 9 10 5 6 11 6 7 7 10 9 10 7 9 8 12 13 14 15 16 1.3958 1.4101 1.0205 1.3459 1.4068 1.3631 1.3617 1.365 1.3793 1.4425 1.4082 1.4961 1.1062 1.1062 1.0994 1.0963 1.0929 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0013|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004 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 5 5 6 6 7 9 1 1 7 1 1 2 2 2 3 6 6 6 12 12 13 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 6 11 11 7 10 10 7 9 9 2 8 8 3 5 5 12 13 14 13 14 14 5 15 15 4 16 16 107.3255 126.8507 125.8239 105.1706 114.2077 117.7287 104.8787 136.3139 118.8074 112.3168 122.1713 125.5119 127.3586 110.3085 122.3329 111.711 111.7113 108.7085 107.7861 108.4105 108.4108 119.1644 117.2188 123.6168 127.7589 116.6124 115.6282 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 6 6 11 11 5 5 11 11 7 7 6 6 10 10 7 7 10 10 9 9 1 1 9 9 1 1 7 7 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 9 9 10 10 7 7 7 7 9 9 9 9 8 8 8 8 8 7 9 7 9 2 8 2 8 1 8 3 5 2 5 4 16 5 15 3 16 2 3 2 3 4 15 4 15 12 13 14 12 13 -0.0066 -180.0124 -179.9999 -0.0057 -0.0047 180.0042 -180.0113 -0.0024 0.0141 180.0048 -180.0147 -0.0182 180.038 0.0418 -0.1114 180.1497 -0.0393 -180.0457 0.113 -180.1459 0.0155 180.0122 180.02 0.0167 -180.0117 -0.0048 -0.018 -180.0112 -60.4248 60.4014 -180.0114 119.5854 -119.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,10,6,5,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:16NN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s4s5;s3s4;s1;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.302635 0.000000 3.584243 2.507290 0.000000 3.747950 4.151850 2.447413 0.000000 1.401955 2.334705 2.464544 2.375357 0.000000 1.421141 1.350700 3.544125 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-0.14065 -0.04507 0.01265 -0.02773 0.01590 0.01719 -0.02868 -0.06642 -0.05805 0.01707 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15916 0.83111 0.82965 0.73383 0.97192 1.00008 1.14736 0.12907 0.17296 0.46366 1.15985 0.83023 0.89479 0.76160 0.92055 1.10290 0.87758 -0.04614 0.23733 0.28855 1.15978 0.83029 0.89524 0.73125 0.92202 1.17000 0.82805 -0.14012 0.28493 0.27506 1.15979 0.83034 0.89417 0.72215 1.12232 0.96861 0.82881 0.21315 -0.04545 0.29425 1.17431 0.81411 0.76088 0.29422 0.85312 0.92064 0.83026 -0.09905 -0.00984 0.22256 1.17450 0.81413 0.78410 0.27969 0.92523 0.80156 0.78766 -0.09216 0.10228 0.20543 1.17434 0.81410 0.77139 0.37509 0.88094 0.87896 0.81444 -0.06891 0.23408 0.21852 1.17412 0.81436 0.72298 0.71268 0.86826 0.96023 0.93575 0.14420 0.26135 0.19196 1.17436 0.81415 0.76244 0.49638 0.87720 0.96047 0.76937 0.14415 0.14868 0.21137 1.17446 0.81425 0.78083 0.48559 0.93183 0.86380 0.76030 0.18168 0.17476 0.21326 0.49589 0.19106 0.50624 0.25094 0.50624 0.25095 0.49996 0.21890 0.51567 0.24005 0.51046 0.24116 4.3088 -5.1440 -0.0009 6.7102 -53.1879 -58.7347 -58.7563 -7.7041 0.0028 -0.0014 3.7050 -1.8417 -1.8633 -7.7041 0.0028 -0.0014 43.5497 -33.9748 -0.0206 1.6208 9.8716 -0.0167 -1.1218 1.5093 -0.0106 0.0048 -1328.7734 -381.5128 -65.4733 -65.7534 0.0618 3.9925 -0.0147 0.0249 -0.0116 -289.1004 -242.9845 -81.0152 -0.0204 0.0144 -0.6674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,10,6,5,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:16NN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s4s5;s3s4;s1;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.289369 0.000000 3.557268 2.482759 0.000000 3.761918 4.162085 2.461105 0.000000 1.395790 2.338488 2.458053 2.391629 0.000000 1.410118 1.345894 3.516229 4.560544 2.260296 0.000000 2.250130 1.406781 1.363061 2.769470 1.442516 2.186649 0.000000 2.544282 2.527656 4.933134 6.039505 3.692012 1.496104 3.647729 0.000000 2.602725 3.650764 2.851303 1.365007 1.408242 3.661815 2.453923 5.061819 0.000000 4.048648 3.643006 1.361741 1.379295 2.693048 4.427239 2.287897 5.913582 2.348985 0.000000 1.020547 3.261660 4.515992 4.337517 2.167566 2.171298 3.247099 2.838186 3.030213 4.855724 0.000000 2.885331 3.254061 5.549804 6.465009 4.117032 2.164840 4.253103 1.106224 5.409429 6.449828 2.938405 0.000000 2.885183 3.254079 5.549959 6.464933 4.116919 2.164842 4.253161 1.106224 5.409213 6.450194 2.938122 1.787478 0.000000 3.428215 2.631096 5.110172 6.599741 4.372298 2.121841 3.973449 1.099414 5.778650 6.254153 3.877565 1.789035 1.789038 0.000000 3.024961 4.549763 3.946387 2.105706 2.212336 4.304667 3.476306 5.569240 1.096285 3.333551 3.092055 5.798552 5.798198 6.413022 0.000000 5.139631 4.554458 2.093377 2.097863 3.785550 5.454092 3.277074 6.924758 3.316328 1.092938 5.946241 7.477597 7.477375 7.185403 4.196438 0.000000 3.8931779 1.0129391 0.8079411 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2519 LenP2D= 9398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.94D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -450.527403222359 -450.521841047882 0.005562174477 -450.619147836960 -0.097306789078 -450.632520698090 -0.013372861130 -450.649804399329 -0.017283701239 -450.651566406343 -0.001762007014 -450.651702132204 -0.000135725861 -450.651717976838 -0.000015844635 -450.651719535161 -0.000001558322 -450.651749376686 -0.000029841526 -450.651749425348 -0.000000048662 -450.651749463209 -0.000000037861 -450.651749513334 -0.000000050125 -450.651749516956 -0.000000003622 -450.651749517390 -0.000000000434 -450.651749517399 -0.000000000009 -450.651749517406 -0.000000000007 -450.651749517 17 4.486808727347e+02 -2.017725336433e+03 6.340582614269e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21036166. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69520386e+00 -2.02381678e+00 -3.38879574e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.013094795 0.027059029 -0.000001281 0.002751373 0.001798541 0.000005314 0.010224306 0.008017789 0.000063216 -0.017143453 0.010662796 0.000083983 0.002859439 0.007108989 0.000011484 -0.017398917 -0.002438957 -0.000011731 0.001262732 -0.019525571 0.000008728 0.016526695 0.010121527 0.000000562 0.013234592 -0.005863166 0.000002345 -0.006238889 -0.008190897 -0.000244032 0.007976754 -0.013728428 0.000000679 0.000221191 -0.003436674 0.001964623 0.000220561 -0.003437258 -0.001964200 -0.005279600 -0.003489280 0.000000676 -0.001853756 -0.001534816 -0.000009589 0.005731768 -0.003123625 0.000089222 0.027059029 0.008296967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -450.653810637597 -450.653884717299 -0.000074079703 -450.653855421482 0.000029295817 -450.653897104777 -0.000041683294 -450.653898059339 -0.000000954562 -450.653913202315 -0.000015142976 -450.653913196769 0.000000005546 -450.653913295076 -0.000000098307 -450.653913340314 -0.000000045238 -450.653913342761 -0.000000002447 -450.653913342899 -0.000000000137 -450.653913342909 -0.000000000011 -450.653913342912 -0.000000000003 -450.653913343 13 4.486822381211e+02 -2.018112803645e+03 6.342516505795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21036250. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 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 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 -14.080961 -14.013188 -14.012805 -14.008163 -10.001515 -9.976354 -9.972977 -9.966015 -9.963906 -9.925966 -0.967377 -0.905650 -0.842767 -0.808554 -0.739907 -0.684462 -0.613430 -0.593492 -0.574953 -0.516271 -0.493996 -0.468818 -0.437681 -0.420123 -0.396532 -0.394496 -0.378933 -0.369826 -0.349149 -0.313084 -0.256438 -0.247814 -0.241909 -0.235046 -0.202955 -0.090004 -0.053740 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-1.64714 0.68107 -0.13974 -0.05413 0.01238 -0.02751 0.01469 0.02006 -0.02898 -0.06610 -0.05846 0.02064 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15916 0.83111 0.82933 0.73528 0.97250 0.99700 1.14976 0.11847 0.18068 0.46148 1.15985 0.83021 0.89595 0.76245 0.91943 1.10321 0.87860 -0.04742 0.23266 0.28780 1.15982 0.83024 0.89826 0.73841 0.92206 1.16187 0.82579 -0.13377 0.28261 0.27352 1.15983 0.83030 0.89721 0.73399 1.11198 0.96440 0.82796 0.21752 -0.04440 0.29577 1.17428 0.81411 0.76109 0.27859 0.85534 0.92371 0.83681 -0.10143 -0.01504 0.21914 1.17449 0.81412 0.78321 0.28996 0.92280 0.80721 0.78595 -0.08717 0.10685 0.20483 1.17433 0.81407 0.77281 0.37149 0.88269 0.88588 0.81450 -0.07086 0.23808 0.21932 1.17415 0.81436 0.72361 0.71532 0.85836 0.96189 0.93200 0.14383 0.25663 0.19131 1.17438 0.81416 0.76190 0.50640 0.87156 0.95677 0.76656 0.14046 0.15032 0.21469 1.17446 0.81423 0.78220 0.48048 0.93190 0.86894 0.75791 0.18587 0.17371 0.21532 0.48776 0.19492 0.50466 0.25596 0.50466 0.25597 0.50380 0.21479 0.51410 0.23963 0.51504 0.23302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C H H H H H H -0.434761 -0.022732 0.041182 0.005450 0.253399 0.197750 -0.102310 -0.771449 -0.357199 -0.385020 0.317322 0.239384 0.239370 0.281407 0.246274 0.251934 0.00000 1.69411846e+00 -2.04609350e+00 -4.65208207e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3060 -5.2007 -0.0012 6.7519 -53.5231 -58.5858 -58.7937 -7.7139 0.0056 -0.0016 3.4444 -1.6182 -1.8261 -7.7139 0.0056 -0.0016 43.1820 -33.5521 -0.0275 1.6110 9.3625 -0.0255 -1.0894 1.6431 -0.0143 0.0071 -1344.8244 -379.1005 -65.6010 -68.2565 0.1142 2.6713 -0.0223 0.0523 -0.0191 -286.2724 -243.6816 -80.8554 -0.0311 0.0309 -1.3305 0 -450.6539133 6.13E-9 6.577E-4 2.5608214,-1.2031241,-1.3576973,-5.7351235,0.0041501,-0.0012021 C01 [X(C6H6N4)] 1.6941185 -2.0460935 -0.0004652 @ 0.000481210 -0.001135489 -0.000008782 0.000942732 0.001203489 0.000024358 0.001046302 0.000912894 0.000116941 -0.000498073 0.000921515 0.000131124 -0.001445810 -0.000725188 0.000020829 -0.000138655 -0.001042193 -0.000028970 -0.000438767 0.000173045 0.000003988 0.000503352 0.000050136 0.000002454 0.001527956 -0.000228198 0.000029727 -0.000521219 -0.002189653 -0.000423336 -0.000300255 0.001123029 0.000002044 -0.000218555 0.000081573 -0.000195131 -0.000218465 0.000081466 0.000194853 -0.000033017 0.000189538 0.000000400 -0.000407415 0.000279751 -0.000019439 -0.000281322 0.000304286 0.000148939 128.091 AuxInfo=1/0/N:8,9,10,6,5,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:16NN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s4s5;s3s4;s1;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000229270 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.091 0 1 AuxInfo=1/0/N:8,9,10,6,5,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:16NN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s4s5;s3s4;s1;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26941.inp" -scrdir="/scratch/" chk=000229270-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 000229270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 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 (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| 0.002170 0.000657 0.007710 0.002217 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.796580e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.5249955946 112 264 112 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,10,6,5,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:16NN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s4s5;s3s4;s1;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.289369 0.000000 3.557268 2.482759 0.000000 3.761918 4.162085 2.461104 0.000000 1.395789 2.338488 2.458053 2.391629 0.000000 1.410119 1.345894 3.516230 4.560544 2.260295 0.000000 2.250129 1.406781 1.363062 2.769470 1.442516 2.186649 0.000000 2.544283 2.527656 4.933134 6.039505 3.692011 1.496104 3.647729 0.000000 2.602725 3.650764 2.851304 1.365007 1.408242 3.661815 2.453923 5.061820 0.000000 4.048648 3.643006 1.361740 1.379294 2.693048 4.427239 2.287897 5.913582 2.348985 0.000000 1.020546 3.261660 4.515992 4.337516 2.167565 2.171298 3.247098 2.838187 3.030212 4.855723 0.000000 2.885331 3.254061 5.549804 6.465009 4.117031 2.164840 4.253102 1.106225 5.409429 6.449828 2.938405 0.000000 2.885184 3.254080 5.549960 6.464933 4.116919 2.164843 4.253161 1.106224 5.409213 6.450195 2.938122 1.787477 0.000000 3.428215 2.631095 5.110172 6.599741 4.372297 2.121840 3.973448 1.099413 5.778649 6.254152 3.877564 1.789035 1.789039 0.000000 3.024961 4.549764 3.946387 2.105706 2.212337 4.304668 3.476306 5.569241 1.096285 3.333551 3.092055 5.798552 5.798198 6.413021 0.000000 5.139632 4.554458 2.093376 2.097864 3.785550 5.454093 3.277074 6.924758 3.316328 1.092939 5.946241 7.477597 7.477375 7.185403 4.196438 0.000000 C6H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,10,6,5,7,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.2/rA:16NN2N2N2C3C3C3CC3C3HHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s4s5;s3s4;s1;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 3.8931775 1.0129391 0.8079411 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= 2628 NPrTT= 13758 LenC2= 2519 LenP2D= 9398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.94D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -450.531263712960 -450.523057086596 0.008206626364 -450.621427873417 -0.098370786821 -450.636758691648 -0.015330818231 -450.652050394935 -0.015291703286 -450.653768161724 -0.001717766790 -450.653920099429 -0.000151937705 -450.653934338467 -0.000014239038 -450.653935722812 -0.000001384345 -450.653915776801 0.000019946011 -450.653915846762 -0.000000069961 -450.653915860766 -0.000000014004 -450.653915919002 -0.000000058236 -450.653915922121 -0.000000003119 -450.653915922414 -0.000000000293 -450.653915922416 -0.000000000002 -450.653915922423 -0.000000000008 -450.653915922 17 4.486822218550e+02 -2.018112748092e+03 6.342516147203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21036434. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21029019. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 3.04D+02 9.77D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.09D+02 1.77D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 9.11D-01 1.32D-01. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 9.81D-04 4.19D-03. 38 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 3.18D-07 7.89D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 2.07D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 1.45D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.578 -2.961 86.637 0.013 -0.007 41.885 265.369 -4.738 200.936 0.042 -0.019 64.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT383S Fri Jan 5 18:11:53 2018 -14.08096 -14.01319 -14.01281 -14.00816 -10.00152 -9.97636 -9.97298 -9.96602 -9.96391 -9.92597 -0.96738 -0.90565 -0.84277 -0.80855 -0.73991 -0.68446 -0.61343 -0.59349 -0.57495 -0.51627 -0.49400 -0.46882 -0.43768 -0.42012 -0.39653 -0.39450 -0.37893 -0.36983 -0.34915 -0.31308 -0.25644 -0.24781 -0.24191 -0.23505 -0.20296 -0.09000 -0.05374 -0.01663 0.02567 0.07450 0.07818 0.09900 0.11454 0.12223 0.13309 0.14378 0.16259 0.16803 0.18164 0.18675 0.22116 0.22833 0.23257 0.23329 0.24938 0.26419 0.28019 0.29892 0.30400 0.31549 0.31779 0.33898 0.35938 0.37062 0.37972 0.39388 0.39742 0.41085 0.41956 0.45609 0.48120 0.49979 0.53479 0.55481 0.56762 0.57684 0.61199 0.61369 0.64370 0.65460 0.66919 0.69017 0.74599 0.76824 0.80250 0.81415 0.86127 0.87505 0.90587 0.94168 0.96611 0.99586 1.03675 1.08633 1.09726 1.16807 1.21179 1.24744 1.35077 1.37277 1.40954 1.47786 22.35592 22.40954 22.48201 22.55160 22.60354 22.63882 31.44416 31.47945 31.49644 31.54597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C H H H H H H -0.434710 -0.022715 0.041188 0.005457 0.253398 0.197690 -0.102317 -0.771447 -0.357187 -0.385054 0.317313 0.239389 0.239376 0.281411 0.246273 0.251935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C C C C C -0.117398 -0.022715 0.041188 0.005457 0.253398 0.197690 -0.102317 -0.011270 -0.110914 -0.133119 0.00000 -1.73925797e+00 2.00788392e+00 -4.64680294e-04 1.34578385e+02 -2.96124754e+00 8.66372388e+01 1.26923560e-02 -6.81341519e-03 4.18847068e+01 -15.8629 -12.9010 0.0000 0.0007 0.0009 8.0857 80.2055 134.9968 228.7718 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 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 80.1467 134.9949 228.7653 264.0217 315.5665 424.1459 487.8215 499.1065 612.6431 625.3604 625.7576 660.0747 673.0805 803.1039 815.7413 864.9741 889.6928 936.6945 946.1790 1000.6131 1048.0725 1075.6533 1166.2665 1220.9396 1248.2062 1290.1184 1310.7300 1338.1816 1377.3963 1399.9264 1416.2829 1462.3547 1468.8176 1502.2316 1536.9224 1592.2345 2986.0892 3061.3122 3126.6037 3131.6048 3178.3576 3566.2931 1.0520 3.8422 4.4141 3.0551 4.6914 4.3036 4.1239 6.7093 3.4559 8.5655 1.4683 2.8898 6.2842 6.6985 6.2178 6.4550 1.4707 1.4798 2.9250 2.3681 1.5159 3.8575 6.0640 1.8894 4.0950 3.5498 2.5553 3.4596 2.2781 1.2393 1.7243 1.1156 1.0438 5.4770 7.2114 6.4475 1.0399 1.0978 1.0931 1.0963 1.0924 1.0817 0.0040 0.0413 0.1361 0.1255 0.2753 0.4562 0.5782 0.9847 0.7642 1.9736 0.3387 0.7418 1.6774 2.5455 2.4378 2.8455 0.6859 0.7650 1.5428 1.3970 0.9811 2.6297 4.8597 1.6595 3.7590 3.4811 2.5866 3.6501 2.5465 1.4309 2.0378 1.4056 1.3268 7.2823 10.0363 9.6306 5.4632 6.0614 6.2957 6.3347 6.5020 8.1059 0.0111 0.8160 7.9106 1.7671 1.2312 0.3419 3.3277 0.8772 0.0110 2.0882 102.1800 18.0633 2.1636 7.5788 1.2994 15.9131 28.9639 0.5365 3.4371 2.3515 5.2650 9.0397 4.5697 17.5997 17.5115 2.4703 18.5118 120.2028 116.5004 4.8531 15.5085 4.4832 20.0700 83.5832 64.8642 12.7552 17.0977 13.5544 16.8170 3.1809 15.3614 40.4717 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.05 0.03 -0.50 0.33 -0.03 0.50 0.33 0.00 0.00 -0.52 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.20 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.11 -0.23 -0.16 -0.30 0.23 0.16 -0.30 0.00 0.00 -0.57 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 -0.26 0.00 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 -0.46 -0.03 -0.04 -0.01 0.03 0.04 -0.01 0.00 0.00 -0.07 0.00 0.00 0.48 0.00 0.00 -0.52 -0.01 0.12 0.00 0.01 0.12 0.00 -0.09 0.01 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