Gaussian 09 GINC-KIMIK2027 CBGUSER 000137935 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:6,5,8,7,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:16NN2C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s2s5;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5533.inp" -scrdir="/scratch/" chk=000137935.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 8 4 15 16 7 8 4 5 6 7 8 9 10 11 12 13 14 1.4061 1.0117 1.0105 1.3519 1.3519 1.3904 1.3905 1.4936 1.3856 1.3855 1.0847 1.0951 1.0957 1.0951 1.0859 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 7 4 4 5 1 1 3 3 3 8 3 3 3 10 10 11 2 2 4 2 2 5 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 15 16 16 8 5 6 6 3 7 7 8 9 9 10 11 12 11 12 12 4 13 13 5 14 14 119.7312 120.9908 119.2778 116.3698 119.739 121.2105 119.0505 121.7724 120.3291 117.8986 117.9099 121.9321 120.158 110.5287 111.7759 110.525 107.2265 109.4296 107.2333 124.0469 114.5423 121.4108 124.0358 115.1654 120.7988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 8 8 7 7 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 9 9 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 4 4 4 4 7 7 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 3 7 3 7 4 13 5 14 1 7 1 7 8 9 8 9 10 11 12 10 11 12 2 13 2 13 2 14 2 14 -179.9337 0.1002 -0.119 179.915 -0.0199 179.994 0.0047 -179.9953 -179.9807 -0.0138 0.0105 179.9773 0.0002 179.9987 -179.9911 0.0074 60.6539 -179.9976 -60.643 -119.3549 -0.0064 119.3482 179.9921 -0.0228 0.0247 -179.9902 0.0047 -179.9953 -179.9939 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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= 2080 NPrTT= 10632 LenC2= 2048 LenP2D= 7806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.19D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.01611 0.01611 0.01648 0.02044 0.02225 0.02247 0.02270 0.02293 0.02296 0.02315 0.07110 0.07243 0.13919 0.16000 0.16000 0.16000 0.16000 0.16000 0.16050 0.16558 0.21548 0.23418 0.24433 0.24796 0.25016 0.33596 0.34232 0.34246 0.34424 0.35244 0.35476 0.35739 0.40372 0.44148 0.45654 0.45873 0.45905 0.47962 0.48848 0.53051 0.53639 RFO step: Lambda=-1.16962460D-05 EMin= 8.50544100D-03 1 2 3 0.00135414 0.00000244 0.00000000 0.00000195 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.63801 1.91962 1.91763 2.57087 2.58189 2.70484 2.67046 2.86501 2.69649 2.67336 2.07124 2.09575 2.08375 2.09573 2.07625 2.06984 2.09753 2.11730 2.06836 2.04970 2.04699 2.10688 2.12932 2.11550 2.10430 2.06339 2.10348 2.09023 2.08948 1.94883 1.93705 1.94877 1.87484 1.87575 1.87491 2.16429 2.02287 2.09603 2.13853 2.02779 2.11686 -3.14090 0.00086 -0.00142 3.14035 0.00001 3.14158 -0.00003 3.14156 -3.14147 -0.00004 0.00008 3.14151 0.00002 3.14159 -3.14152 0.00005 1.05032 -3.14154 -1.05018 -2.09132 0.00000 2.09136 3.14145 -0.00012 0.00002 -3.14155 0.00001 -3.14158 -3.14156 0.00004 -0.00065 0.00001 0.00008 -0.00113 -0.00018 0.00050 -0.00050 -0.00049 0.00012 -0.00070 0.00003 -0.00008 -0.00014 -0.00008 0.00002 -0.00016 0.00026 0.00017 -0.00043 0.00025 -0.00018 -0.00032 0.00050 0.00020 0.00021 -0.00040 0.00038 -0.00021 -0.00016 0.00006 0.00012 0.00006 -0.00006 -0.00012 -0.00007 0.00019 0.00037 -0.00056 -0.00023 0.00022 0.00002 0.00000 0.00000 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 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00204 0.00027 0.00016 -0.00159 0.00003 0.00158 -0.00175 -0.00226 0.00099 -0.00043 0.00103 0.00038 0.00046 0.00039 0.00002 -0.00056 0.00109 0.00000 -0.00109 -0.00047 -0.00070 -0.00041 0.00112 0.00025 0.00004 -0.00029 0.00070 -0.00140 0.00069 -0.00042 -0.00104 -0.00042 0.00122 -0.00042 0.00122 0.00038 0.00142 -0.00180 0.00038 0.00037 -0.00075 -0.00008 -0.00011 0.00009 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00056 0.00000 0.00056 -0.00055 0.00001 0.00057 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00025 -0.00016 0.00011 -0.00124 -0.00039 0.00048 0.00030 0.00014 -0.00008 -0.00128 -0.00063 -0.00048 -0.00082 -0.00047 0.00017 -0.00003 0.00116 0.00135 -0.00251 0.00128 -0.00024 -0.00141 0.00165 0.00059 0.00086 -0.00144 0.00167 -0.00025 -0.00143 0.00074 0.00193 0.00075 -0.00124 -0.00117 -0.00125 0.00080 0.00200 -0.00280 -0.00207 0.00138 0.00068 -0.00026 -0.00027 0.00030 0.00029 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00022 0.00002 0.00024 -0.00021 0.00002 0.00025 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00229 0.00011 0.00027 -0.00283 -0.00036 0.00206 -0.00144 -0.00212 0.00090 -0.00170 0.00040 -0.00009 -0.00036 -0.00009 0.00019 -0.00060 0.00225 0.00136 -0.00361 0.00081 -0.00094 -0.00182 0.00277 0.00084 0.00090 -0.00174 0.00238 -0.00164 -0.00073 0.00032 0.00090 0.00034 -0.00002 -0.00159 -0.00004 0.00117 0.00343 -0.00460 -0.00168 0.00175 -0.00007 -0.00035 -0.00039 0.00039 0.00035 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00078 0.00002 0.00081 -0.00077 0.00003 0.00082 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 2.63572 1.91973 1.91790 2.56805 2.58152 2.70690 2.66901 2.86289 2.69739 2.67166 2.07164 2.09565 2.08338 2.09564 2.07644 2.06924 2.09978 2.11865 2.06475 2.05051 2.04604 2.10506 2.13208 2.11634 2.10519 2.06165 2.10585 2.08859 2.08874 1.94915 1.93794 1.94911 1.87482 1.87415 1.87487 2.16546 2.02630 2.09143 2.13685 2.02954 2.11680 -3.14125 0.00048 -0.00103 3.14069 0.00001 -3.14159 -0.00001 3.14158 -3.14149 -0.00002 0.00007 3.14154 0.00002 -3.14159 -3.14154 0.00004 1.04954 -3.14153 -1.04938 -2.09209 0.00003 2.09218 3.14148 -0.00011 0.00001 -3.14158 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001127 0.000262 0.006107 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081332e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 8 4 15 16 7 8 4 5 6 7 8 9 10 11 12 13 14 1.396 1.0158 1.0148 1.3604 1.3663 1.4313 1.4131 1.5161 1.4269 1.4147 1.0961 1.109 1.1027 1.109 1.0987 1.0953 -DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 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 4 4 15 7 4 4 5 1 1 3 3 3 8 3 3 3 10 10 11 2 2 4 2 2 5 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 15 16 16 8 5 6 6 3 7 7 8 9 9 10 11 12 11 12 12 4 13 13 5 14 14 120.1797 121.3121 118.5081 117.4393 117.2837 120.7154 122.0009 121.2094 120.5672 118.2233 120.5203 119.7615 119.7181 111.6598 110.9845 111.6563 107.4206 107.4723 107.4244 124.0046 115.9018 120.0936 122.5287 116.184 121.2873 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0004|-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 = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 15 15 16 16 8 8 7 7 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 9 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 4 4 4 4 7 7 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 3 7 3 7 4 13 5 14 1 7 1 7 8 9 8 9 10 11 12 10 11 12 2 13 2 13 2 14 2 -179.9603 0.0495 -0.0812 179.9285 0.0008 -180.0007 -0.0017 179.9983 -179.9927 -0.0022 0.0046 179.995 0.0014 -180.0 -179.9958 0.0028 60.1789 -179.9973 -60.171 -119.824 -0.0001 119.8261 179.9917 -0.0068 0.0012 -179.9973 0.0006 180.0006 -179.998 -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 0 100.0776 AuxInfo=1/0/N:6,5,8,7,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:16NN2C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s2s5;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.685536 0.000000 2.443164 2.795146 0.000000 1.406085 2.417606 1.390388 0.000000 3.705222 2.417415 1.390530 2.405173 0.000000 2.905877 4.288576 1.493605 2.513215 2.486249 0.000000 2.421680 1.351865 2.378211 1.385589 2.728542 3.764451 0.000000 4.134085 1.351892 2.378388 2.728808 1.385487 3.747334 2.297528 0.000000 4.606422 3.384758 2.169261 3.401629 1.084704 2.716945 3.812475 2.146199 0.000000 2.898132 4.789437 2.139451 2.832075 3.204480 1.095096 4.125439 4.377932 3.466766 0.000000 3.986766 4.792796 2.155359 3.425869 2.582898 1.095675 4.533547 3.964171 2.348129 1.763639 0.000000 2.897802 4.789187 2.139382 2.831933 3.204377 1.095065 4.125109 4.377756 3.466715 1.787800 1.763691 0.000000 2.676980 2.055800 3.378984 2.160428 3.813294 4.666955 1.085928 3.257611 4.896467 4.920045 5.521013 4.919660 0.000000 5.217577 2.062075 3.374417 3.813006 2.153148 4.635410 3.261281 1.084955 2.485958 5.289354 4.663921 5.289205 4.111306 0.000000 1.011676 3.977189 3.348869 2.100355 4.503587 3.917532 2.626736 4.696894 5.473709 3.856927 4.996985 3.857105 2.450498 5.754509 0.000000 1.010469 4.519181 2.677171 2.112171 4.056894 2.575091 3.338971 4.754914 4.798010 2.395539 3.661188 2.396387 3.684082 5.833332 1.744822 0.000000 3.2695147 2.2500846 1.3442493 -9.90794 -9.89827 -9.89798 -0.86718 -0.83136 -0.74099 -0.67783 -0.64939 -0.57057 -0.54767 -0.48607 -0.46913 -0.43064 -0.41866 -0.39557 -0.38864 -0.35711 -0.34682 -0.33659 -0.31399 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-0.08532 -0.13153 -0.00129 0.52025 0.19830 -0.15520 -1.12488 -2.10583 0.13440 0.76108 -0.77784 -0.94769 0.92285 1.70558 -0.32396 0.00112 -0.84723 -0.14827 0.04729 -0.06739 -0.23095 -0.45445 0.80154 0.08757 -0.03763 0.01598 0.01641 0.01491 -0.01385 -0.01486 -0.03156 -0.02372 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 C 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 H 1S 2S 10 H 1S 2S 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 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15901 0.83144 0.80803 0.76154 0.95866 0.96928 1.23091 0.20094 0.19613 0.58262 1.15978 0.83033 0.89395 0.72532 1.12024 0.98481 0.81998 0.21036 -0.03594 0.28331 1.17429 0.81406 0.75789 0.29229 0.92074 0.91506 0.79415 -0.09779 -0.16680 0.21736 1.17433 0.81394 0.76458 0.32142 0.87933 0.92180 0.80460 -0.06408 -0.08953 0.18387 1.17434 0.81402 0.75426 0.51390 0.92938 0.94522 0.77192 -0.01874 0.21092 0.24824 1.17415 0.81430 0.72369 0.72438 0.90150 0.92637 0.92777 0.17040 0.25515 0.21034 1.17427 0.81413 0.75704 0.48651 0.88686 0.94487 0.80808 0.18085 0.18038 0.24400 1.17433 0.81421 0.76312 0.46728 0.96024 0.87643 0.78498 0.17819 0.11678 0.23465 0.51946 0.24230 0.51222 0.25768 0.51358 0.24616 0.51222 0.25756 0.52179 0.24384 0.52272 0.23653 0.49681 0.19805 0.49774 0.18045 4.3270 0.2399 -0.0046 4.3336 -47.3459 -39.1517 -51.0767 -5.4655 -0.0115 0.0098 -1.4878 6.7064 -5.2186 -5.4655 -0.0115 0.0098 19.8873 -15.1845 0.0025 3.3877 3.8447 -0.0258 -3.0446 -0.1863 -0.0160 0.0205 -642.3830 -386.2826 -60.3359 -54.6451 -0.0589 -24.7878 0.0376 0.0037 -0.0024 -174.8515 -124.0433 -98.4031 0.0416 -0.0363 3.7771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:6,5,8,7,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:16NN2C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s2s5;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.718127 0.000000 2.463373 2.867761 0.000000 1.395977 2.461349 1.431340 0.000000 3.722331 2.438585 1.413144 2.429012 0.000000 2.931118 4.383853 1.516097 2.562049 2.562469 0.000000 2.451704 1.360447 2.452872 1.426919 2.753925 3.854160 0.000000 4.183059 1.366275 2.455365 2.788216 1.414682 3.858270 2.330359 0.000000 4.628912 3.417131 2.176238 3.431304 1.096053 2.780803 3.849228 2.177153 0.000000 2.932448 4.901882 2.183955 2.893485 3.298343 1.109021 4.230080 4.507718 3.551202 0.000000 4.016617 4.890210 2.170668 3.476856 2.665207 1.102671 4.623537 4.076210 2.423245 1.782705 0.000000 2.932240 4.901751 2.183904 2.893374 3.298309 1.109011 4.229937 4.507637 3.551215 1.788403 1.782740 0.000000 2.699477 2.088983 3.455357 2.194412 3.852223 4.750965 1.098704 3.308292 4.947083 5.014596 5.609611 5.014426 0.000000 5.277327 2.094537 3.454465 3.883110 2.193274 4.752717 3.306125 1.095311 2.526910 5.426891 4.784278 5.426826 4.177125 0.000000 1.015818 4.013625 3.381322 2.099141 4.526684 3.946794 2.655534 4.749555 5.503141 3.890485 5.031876 3.890571 2.469060 5.819624 0.000000 1.014768 4.560279 2.688861 2.109717 4.083171 2.584794 3.377684 4.814140 4.827343 2.408052 3.679775 2.408683 3.711870 5.902112 1.745171 0.000000 3.2076559 2.1576292 1.3006479 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= 96 96 96 96 96 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= 2080 NPrTT= 10632 LenC2= 2048 LenP2D= 7750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.28D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.338058664231 -342.388040726609 -0.049982062377 -342.469378989193 -0.081338262584 -342.471069127024 -0.001690137831 -342.475278169131 -0.004209042107 -342.475442762088 -0.000164592957 -342.475451457241 -0.000008695154 -342.475453317415 -0.000001860174 -342.475492470056 -0.000039152641 -342.475492489585 -0.000000019529 -342.475492527088 -0.000000037503 -342.475492548085 -0.000000020998 -342.475492550944 -0.000000002859 -342.475492550986 -0.000000000042 -342.475492550990 -0.000000000005 -342.475492550992 -0.000000000001 -342.475492551 16 3.412495715697e+02 -1.499655217849e+03 4.645056792094e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11817619. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70235428e+00 9.43981745e-02 -1.81434582e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007325177 0.007050885 -0.000018878 -0.004512820 -0.005774104 0.000020728 0.016867467 0.030567013 -0.000000862 0.028988964 -0.023369154 0.000040600 -0.001750376 0.000761703 -0.000001534 0.004128107 0.002310068 -0.000018625 -0.025926800 -0.015286689 -0.000033400 -0.026733710 0.005270474 -0.000008281 0.001954375 0.006175640 0.000000219 0.007995612 -0.001973501 -0.005016042 -0.000989195 0.003900231 0.000003048 0.008001160 -0.001976430 0.005028191 0.001608527 -0.009088295 0.000003202 -0.006772400 0.004441779 -0.000000621 0.000732241 -0.003219992 0.000003601 0.003734026 0.000210369 -0.000001346 0.030567013 0.010058992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -342.482002443824 -342.482032792483 -0.000030348659 -342.482020673994 0.000012118489 -342.482041460894 -0.000020786900 -342.482042151271 -0.000000690377 -342.482042163955 -0.000000012683 -342.482042174867 -0.000000010912 -342.482042175417 -0.000000000550 -342.482042175451 -0.000000000035 -342.482042175457 -0.000000000006 -342.482042175 10 3.407532292226e+02 -1.488781465920e+03 4.593823052998e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11816595. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -14.014572 -13.984572 -9.952595 -9.920374 -9.919904 -9.913369 -9.905258 -9.903800 -0.859081 -0.830905 -0.731385 -0.669227 -0.644313 -0.565550 -0.545612 -0.484718 -0.466751 -0.431072 -0.413264 -0.387994 -0.380633 -0.358731 -0.341346 -0.339658 -0.314710 -0.287005 -0.234371 -0.188938 -0.179036 -0.043818 -0.022411 0.046071 0.086481 0.098198 0.107857 0.124842 0.140955 0.151161 0.158488 0.168805 0.170022 0.192067 0.206621 0.237086 0.240200 0.265067 0.289423 0.294607 0.316687 0.318606 0.331914 0.339828 0.364942 0.366623 0.385270 0.386588 0.419320 0.422930 0.426512 0.440570 0.459505 0.472881 0.535818 0.556367 0.577607 0.609225 0.650053 0.653350 0.659714 0.692381 0.756648 0.799278 0.850461 0.893667 0.922560 0.949954 0.970763 0.997295 1.051544 1.059399 1.071710 1.150028 1.186571 1.216366 1.271920 1.328969 1.417139 1.477290 22.317666 22.534803 22.595191 22.634544 22.654638 22.728831 31.488020 31.526043 22.047133 22.047016 15.956239 15.956067 15.954958 15.955936 15.956275 15.954665 1.792969 1.934990 1.634555 1.722303 1.506653 1.538259 1.518737 1.383132 1.462680 1.282442 1.473096 0.925994 1.261216 1.168979 1.111291 1.448888 1.398489 1.363309 1.249082 1.880069 1.491192 1.609993 1.574792 1.280769 1.124902 1.838603 1.162110 1.102508 1.288037 1.327060 1.107487 1.265848 0.994904 1.356345 1.709239 1.109093 1.343580 1.031215 1.371336 0.922798 1.423641 1.676684 2.033597 1.374245 2.501516 1.647002 1.398185 2.152800 1.494993 2.176618 2.307821 2.509152 1.709246 2.254378 1.866233 2.463716 2.909085 2.765092 2.054198 2.668729 1.960387 2.237079 2.307372 2.801502 2.782132 2.879930 3.040302 2.695657 2.971682 3.020397 2.529161 2.805084 2.669674 2.736367 2.768294 2.762083 2.695417 2.788173 3.512164 3.673671 57.411598 57.407709 57.406884 57.390490 57.394401 57.383959 80.071233 80.069520 3.407532292226D+02 PT172.100S 2017-07-11T19:13:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.698548 0.007858 0.378761 0.289743 -0.343452 -0.828063 -0.476992 -0.370208 0.238239 0.230100 0.240268 0.230218 0.234374 0.240753 0.305140 0.321810 0.00000 -9.91337 -9.90526 -9.90380 -0.85908 -0.83090 -0.73138 -0.66923 -0.64431 -0.56555 -0.54561 -0.48472 -0.46675 -0.43107 -0.41326 -0.38799 -0.38063 -0.35873 -0.34135 -0.33966 -0.31471 -0.28701 -0.23437 -0.18894 -0.17904 -0.04382 -0.02241 0.04607 0.08648 0.09820 0.10786 0.12484 0.14095 0.15116 0.15849 0.16880 0.17002 0.19207 0.20662 0.23709 0.24020 0.26507 0.28942 0.29461 0.31669 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 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 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15902 0.83143 0.80889 0.76193 0.96138 0.97142 1.22494 0.19912 0.19743 0.57373 1.15980 0.83034 0.89334 0.73466 1.11588 0.98100 0.81581 0.21369 -0.02637 0.28673 1.17436 0.81412 0.75525 0.33965 0.90570 0.89406 0.79091 -0.10172 -0.15635 0.22343 1.17441 0.81400 0.76312 0.36858 0.87035 0.90829 0.78838 -0.07042 -0.08893 0.19295 1.17440 0.81406 0.75391 0.53653 0.91539 0.93581 0.76303 -0.02552 0.20162 0.25715 1.17419 0.81434 0.72134 0.73781 0.88905 0.92214 0.91989 0.17116 0.25916 0.21282 1.17433 0.81419 0.75521 0.50680 0.86862 0.93288 0.80798 0.17926 0.16323 0.25290 1.17438 0.81426 0.76167 0.48742 0.94545 0.86353 0.78600 0.16871 0.10951 0.24196 0.51513 0.25993 0.50686 0.26479 0.51000 0.25019 0.50685 0.26472 0.51598 0.26033 0.51672 0.24806 0.49479 0.19852 0.49562 0.18068 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.689284 -0.004866 0.360586 0.279265 -0.326380 -0.821897 -0.455389 -0.352884 0.224941 0.228351 0.239810 0.228431 0.223696 0.235218 0.306699 0.323703 0.00000 1.77722855e+00 5.72780246e-02 -1.25716033e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5173 0.1456 -0.0032 4.5196 -46.8261 -39.1157 -51.5811 -5.7872 -0.0082 0.0068 -0.9851 6.7252 -5.7401 -5.7872 -0.0082 0.0068 22.8213 -15.9475 0.0046 4.6182 4.5534 -0.0177 -2.3681 -0.3797 -0.0101 0.0137 -664.6868 -393.8928 -61.5807 -60.9516 -0.0394 -28.8492 0.0185 0.0091 -0.0125 -179.5991 -129.1625 -100.6226 0.0278 -0.0221 2.4521 0 -342.4820422 8.561E-9 5.782E-4 -0.7324091,5.0000472,-4.2676381,-4.3026507,-0.0061244,0.005079 C01 [X(C6H8N2)] 1.7772286 0.057278 -0.0012572 @ -0.001102617 0.000655216 -0.000015929 0.001328922 -0.000296677 -0.000000989 -0.000082843 0.001627863 -0.000000532 0.001103337 -0.001288653 0.000006520 -0.000325002 -0.001281322 -0.000000054 -0.000514406 -0.000339650 -0.000001689 -0.001810538 0.000940158 0.000000466 0.000005841 0.000433372 -0.000000256 0.000026397 0.000028735 -0.000000349 0.000039029 0.000012743 0.000118228 0.000105982 -0.000133437 0.000001034 0.000040740 0.000013841 -0.000117419 0.000444180 -0.000070037 -0.000000367 0.000190295 0.000003830 0.000000576 0.000357286 -0.000043187 0.000005319 0.000193396 -0.000262793 0.000005443 100.0776 AuxInfo=1/0/N:6,5,8,7,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:16NN2C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s2s5;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000137935 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:6,5,8,7,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:16NN2C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s2s5;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7176.inp" -scrdir="/scratch/" chk=000137935-Freq.chk nprocshared=8 mem=21GB #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 000137935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 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 (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| 0.001810 0.000579 0.006595 0.001824 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.165172e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 346.1638886159 96 224 96 29 29 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 0 100.0776 AuxInfo=1/0/N:6,5,8,7,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:16NN2C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s2s5;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.718127 0.000000 2.463372 2.867761 0.000000 1.395976 2.461350 1.431340 0.000000 3.722331 2.438585 1.413145 2.429013 0.000000 2.931118 4.383854 1.516097 2.562050 2.562470 0.000000 2.451704 1.360447 2.452872 1.426919 2.753925 3.854160 0.000000 4.183059 1.366275 2.455364 2.788215 1.414682 3.858270 2.330359 0.000000 4.628912 3.417131 2.176238 3.431305 1.096053 2.780804 3.849228 2.177153 0.000000 2.932447 4.901883 2.183955 2.893484 3.298344 1.109021 4.230079 4.507718 3.551203 0.000000 4.016617 4.890211 2.170669 3.476856 2.665208 1.102671 4.623537 4.076210 2.423245 1.782706 0.000000 2.932240 4.901752 2.183904 2.893374 3.298310 1.109011 4.229937 4.507637 3.551215 1.788402 1.782740 0.000000 2.699477 2.088983 3.455357 2.194412 3.852223 4.750965 1.098705 3.308291 4.947082 5.014596 5.609611 5.014426 0.000000 5.277327 2.094537 3.454465 3.883110 2.193274 4.752716 3.306125 1.095311 2.526910 5.426891 4.784277 5.426826 4.177126 0.000000 1.015818 4.013625 3.381322 2.099141 4.526685 3.946795 2.655534 4.749554 5.503141 3.890485 5.031876 3.890571 2.469060 5.819624 0.000000 1.014768 4.560279 2.688861 2.109717 4.083171 2.584794 3.377684 4.814139 4.827343 2.408052 3.679776 2.408683 3.711869 5.902111 1.745172 0.000000 C6H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:6,5,8,7,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:16NN2C3C3C3CC3C3HHHHHHHH/rB:;;s1s3;s3;s3;s2s4;s2s5;s5;s6;s6;s6;s7;s8;s1;s1;/rC:;;;;;;;;;;;;;;;; 3.2076561 2.1576290 1.3006479 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= 2080 NPrTT= 10632 LenC2= 2048 LenP2D= 7750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.28D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.354197387756 -342.398711613528 -0.044514225772 -342.474457723571 -0.075746110042 -342.476367878229 -0.001910154658 -342.481679084737 -0.005311206509 -342.482013537631 -0.000334452894 -342.482027256953 -0.000013719321 -342.482030361667 -0.000003104714 -342.482041767800 -0.000011406133 -342.482041643556 0.000000124244 -342.482041863506 -0.000000219950 -342.482041877147 -0.000000013641 -342.482041880235 -0.000000003089 -342.482041880344 -0.000000000108 -342.482041880356 -0.000000000012 -342.482041880358 -0.000000000002 -342.482041880 16 3.407532304777e+02 -1.488781462115e+03 4.593823011407e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11816947. IVT= 47734 IEndB= 47734 NGot= 2818572288 MDV= 2807683059 LenX= 2807683059 LenY= 2807673402 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= 4656 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= 2818572028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11811912. 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= 4656 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= 3.81D-15 1.96D-09 XBig12= 2.14D+02 1.01D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 6.39D+01 1.55D+00. 48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 4.51D-01 9.54D-02. 48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 2.08D-04 2.23D-03. 29 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 1.32D-08 1.91D-05. 4 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 1.31D-12 1.46D-07. 1 vectors produced by pass 6 Test12= 3.81D-15 1.96D-09 XBig12= 3.48D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 226 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.591 -5.648 90.268 0.002 -0.003 38.355 197.288 -17.569 183.569 0.002 -0.002 56.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT219.600S 2017-07-11T19:14:25.000+02:00 -14.01457 -13.98457 -9.95259 -9.92037 -9.91990 -9.91337 -9.90526 -9.90380 -0.85908 -0.83090 -0.73138 -0.66923 -0.64431 -0.56555 -0.54561 -0.48472 -0.46675 -0.43107 -0.41326 -0.38799 -0.38063 -0.35873 -0.34135 -0.33966 -0.31471 -0.28701 -0.23437 -0.18894 -0.17904 -0.04382 -0.02241 0.04607 0.08648 0.09820 0.10786 0.12484 0.14095 0.15116 0.15849 0.16880 0.17002 0.19207 0.20662 0.23709 0.24020 0.26507 0.28942 0.29461 0.31669 0.31861 0.33191 0.33983 0.36494 0.36662 0.38527 0.38659 0.41932 0.42293 0.42651 0.44057 0.45951 0.47288 0.53582 0.55637 0.57761 0.60923 0.65005 0.65335 0.65971 0.69238 0.75665 0.79928 0.85046 0.89367 0.92256 0.94995 0.97076 0.99730 1.05154 1.05940 1.07171 1.15003 1.18657 1.21637 1.27192 1.32897 1.41714 1.47729 22.31767 22.53480 22.59519 22.63454 22.65464 22.72883 31.48802 31.52604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.689281 -0.004864 0.360581 0.279266 -0.326377 -0.821896 -0.455389 -0.352887 0.224941 0.228351 0.239810 0.228431 0.223695 0.235218 0.306698 0.323702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.058880 -0.004864 0.360581 0.279266 -0.101436 -0.125304 -0.231694 -0.117668 0.00000 -1.77708066e+00 -6.17291558e-02 -1.25640309e-03 9.75908511e+01 -5.64762289e+00 9.02675220e+01 2.43456196e-03 -2.63225339e-03 3.83548512e+01 -0.0008 -0.0008 0.0004 2.2674 10.1923 14.2301 160.4816 182.6071 253.3167 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 160.4809 182.5953 253.3161 291.7548 307.5402 403.3001 409.3303 443.1434 504.7461 565.5520 598.4027 737.6059 748.2960 824.0973 834.4541 883.7795 939.6609 975.3710 1018.0399 1041.5105 1059.9613 1185.6172 1210.7714 1292.2296 1324.5722 1331.5102 1393.2202 1413.3495 1471.7798 1474.0177 1485.0557 1565.2171 1587.7481 1636.0585 2955.4761 3025.0277 3087.8509 3099.7380 3126.3583 3151.3273 3569.4033 3709.3993 2.6404 1.1004 3.4014 2.7013 1.1472 2.8951 1.1752 2.4441 5.0256 5.2818 6.5361 2.6389 4.4708 1.3792 5.1283 1.4607 1.3807 1.6885 1.6166 1.5249 1.7517 1.9568 2.6401 1.9105 1.7233 4.7800 1.2801 2.1367 1.0452 1.1242 2.8177 6.2878 4.8756 1.2094 1.0390 1.0974 1.0959 1.0904 1.0874 1.0979 1.0446 1.1039 0.0401 0.0216 0.1286 0.1355 0.0639 0.2774 0.1160 0.2828 0.7544 0.9953 1.3790 0.8459 1.4750 0.5518 2.1039 0.6722 0.7183 0.9465 0.9871 0.9746 1.1596 1.6206 2.2803 1.8797 1.7814 4.9931 1.4639 2.5147 1.3340 1.4391 3.6612 9.0761 7.2417 1.9073 5.3471 5.9167 6.1565 6.1727 6.2618 6.4237 7.8411 8.9492 5.7157 1.9124 0.3760 0.7842 199.9747 0.4133 106.5632 0.2880 5.7915 6.1523 0.9425 4.0517 1.0548 51.5475 2.0362 5.0657 0.0075 2.8874 10.2163 6.4138 16.9439 8.1960 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