Gaussian 09 GINC-KIMIK2125 CBGUSER 000070632 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0904 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17ONN2N2N2C3C3C3C3C3CHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s4s5;s1;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8436.inp" -scrdir="/scratch/" chk=000070632.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 9 10 11 11 11 8 11 6 9 12 7 9 7 10 8 10 7 8 13 14 15 16 17 1.3709 1.4224 1.3658 1.37 1.0115 1.3716 1.3159 1.3547 1.3504 1.352 1.3545 1.3885 1.381 1.0808 1.0847 1.0939 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 7 7 8 2 2 7 3 3 4 1 1 5 2 2 3 4 4 5 1 1 1 15 15 16 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 12 12 9 10 10 7 8 8 4 6 6 5 6 6 3 13 13 5 14 14 15 16 17 16 17 17 116.7192 107.3932 126.4678 126.1391 104.648 112.4002 117.4398 104.677 134.5236 120.7994 126.1768 111.1158 122.7074 118.938 123.2359 117.8261 112.1661 121.8564 125.9775 128.8272 115.6618 115.511 108.0081 110.9127 110.9135 108.0615 108.0616 110.7544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 9 9 12 12 6 6 12 12 9 9 7 7 10 10 7 7 10 10 8 8 2 2 8 8 2 2 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 11 11 11 6 6 6 6 9 9 9 9 7 7 9 9 7 7 10 10 8 8 10 10 7 7 7 7 8 8 8 8 5 6 15 16 17 7 8 7 8 3 13 3 13 4 6 2 13 3 6 5 14 1 6 4 14 3 4 3 4 1 5 1 5 0.0222 -179.998 179.9916 61.7484 -61.7647 -0.0023 -179.9928 179.9977 0.0072 0.0061 179.9994 -179.9939 -0.0006 179.9849 0.0055 -0.007 179.9999 -179.9948 -0.0177 0.0132 -179.9927 179.9714 -0.0095 0.0003 -179.9938 -0.0019 -179.9822 179.9902 0.01 0.0141 179.9941 -179.9752 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2952 LenP2D= 10827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.71D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01395 0.02077 0.02116 0.02182 0.02220 0.02237 0.02275 0.02299 0.02317 0.02319 0.02332 0.02413 0.10382 0.10802 0.12577 0.16000 0.16000 0.16016 0.16085 0.16116 0.21246 0.23139 0.24060 0.24902 0.25058 0.25202 0.28698 0.33091 0.34232 0.34295 0.34658 0.35562 0.35914 0.40810 0.45721 0.45934 0.46976 0.49981 0.50909 0.51356 0.51442 0.52683 0.53806 0.58033 0.62244 RFO step: Lambda=-1.28424712D-05. 1 2 3 0.00105123 0.00000224 0.00000000 0.00000300 0.00000258 0.00000258 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.60883 2.79637 2.63471 2.64695 1.92606 2.66464 2.53982 2.59263 2.56325 2.55452 2.61079 2.71468 2.66945 2.05644 2.06661 2.07752 2.08432 2.08432 2.03442 1.85721 2.20295 2.22303 1.82514 1.98601 2.05943 1.84485 2.37389 2.06445 2.22306 1.91840 2.14173 2.12466 2.07310 2.08542 1.97919 2.13189 2.17211 2.22932 2.03681 2.01705 1.82300 1.92625 1.92625 1.94400 1.94400 1.89979 0.00001 -3.14159 3.14151 1.05024 -1.05042 0.00003 -3.14155 -3.14158 0.00002 -0.00006 3.14159 3.14155 0.00002 3.14157 -0.00004 0.00006 -3.14159 -3.14159 0.00003 -0.00001 -3.14159 -3.14158 0.00002 -0.00001 3.14157 0.00001 3.14158 3.14159 -0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00078 0.00140 -0.00085 -0.00070 -0.00007 -0.00050 -0.00057 -0.00002 -0.00068 -0.00025 0.00029 -0.00110 0.00005 -0.00011 -0.00006 -0.00014 -0.00023 -0.00023 -0.00018 -0.00010 0.00011 -0.00001 -0.00007 0.00020 0.00016 0.00025 -0.00027 0.00002 -0.00008 -0.00007 0.00015 0.00004 0.00011 -0.00015 0.00000 -0.00013 0.00013 -0.00039 0.00036 0.00003 -0.00016 -0.00009 -0.00009 0.00000 0.00000 0.00032 0.00000 0.00000 0.00000 0.00014 -0.00014 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00139 0.00525 -0.00089 -0.00060 -0.00011 0.00109 -0.00028 -0.00050 -0.00151 -0.00131 0.00127 -0.00106 0.00038 -0.00009 -0.00020 -0.00091 -0.00049 -0.00049 -0.00173 0.00048 -0.00038 -0.00009 0.00024 0.00033 0.00017 0.00045 0.00100 -0.00145 -0.00047 -0.00066 0.00113 0.00119 -0.00198 0.00079 -0.00051 0.00049 0.00002 -0.00098 0.00102 -0.00004 -0.00122 -0.00198 -0.00198 0.00244 0.00244 0.00020 -0.00001 -0.00003 0.00001 -0.00117 0.00118 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00080 0.00115 -0.00132 -0.00071 -0.00003 -0.00145 -0.00067 0.00020 -0.00037 -0.00006 0.00012 -0.00168 0.00030 -0.00025 -0.00003 0.00020 -0.00036 -0.00036 -0.00062 -0.00101 0.00082 0.00019 -0.00092 0.00076 0.00056 0.00054 -0.00139 0.00085 0.00004 0.00050 -0.00054 -0.00065 0.00141 -0.00076 0.00089 -0.00134 0.00045 -0.00086 0.00149 -0.00063 -0.00132 0.00044 0.00043 -0.00130 -0.00130 0.00287 -0.00001 0.00003 0.00001 0.00209 -0.00206 -0.00010 -0.00008 -0.00002 0.00000 0.00020 0.00002 0.00012 -0.00005 0.00009 0.00013 -0.00020 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00219 0.00640 -0.00221 -0.00130 -0.00015 -0.00035 -0.00096 -0.00029 -0.00188 -0.00137 0.00140 -0.00274 0.00068 -0.00033 -0.00023 -0.00071 -0.00086 -0.00086 -0.00235 -0.00053 0.00044 0.00009 -0.00068 0.00109 0.00073 0.00100 -0.00039 -0.00060 -0.00043 -0.00016 0.00059 0.00054 -0.00057 0.00003 0.00038 -0.00084 0.00047 -0.00184 0.00251 -0.00066 -0.00255 -0.00155 -0.00155 0.00113 0.00113 0.00306 -0.00002 0.00000 0.00002 0.00093 -0.00089 -0.00008 -0.00008 -0.00002 -0.00001 0.00016 0.00001 0.00010 -0.00005 0.00007 0.00011 -0.00017 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 2.61103 2.80276 2.63250 2.64564 1.92592 2.66429 2.53887 2.59233 2.56138 2.55314 2.61218 2.71193 2.67013 2.05611 2.06638 2.07681 2.08346 2.08347 2.03207 1.85667 2.20339 2.22312 1.82446 1.98710 2.06016 1.84584 2.37349 2.06385 2.22263 1.91824 2.14232 2.12520 2.07253 2.08546 1.97957 2.13105 2.17257 2.22748 2.03932 2.01639 1.82046 1.92470 1.92470 1.94514 1.94513 1.90286 -0.00001 -3.14159 3.14153 1.05117 -1.05131 -0.00006 3.14156 3.14158 0.00001 0.00011 -3.14158 -3.14153 -0.00003 -3.14155 0.00007 -0.00011 3.14158 -3.14157 -0.00001 0.00002 3.14158 -3.14158 0.00000 -0.00001 -3.14157 -0.00001 -3.14158 3.14157 0.00000 -0.00003 3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001400 0.000301 0.003752 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.242611e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 5 5 6 6 9 10 11 11 11 8 11 6 9 12 7 9 7 10 8 10 7 8 13 14 15 16 17 1.3805 1.4798 1.3942 1.4007 1.0192 1.4101 1.344 1.372 1.3564 1.3518 1.3816 1.4365 1.4126 1.0882 1.0936 1.0994 1.103 1.103 -DE/DX = 0.0008|-DE/DX = 0.0014|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 A26 A27 A28 8 6 6 9 7 7 8 2 2 7 3 3 4 1 1 5 2 2 3 4 4 5 1 1 1 15 15 16 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 12 12 9 10 10 7 8 8 4 6 6 5 6 6 3 13 13 5 14 14 15 16 17 16 17 17 116.5639 106.4101 126.2198 127.37 104.5727 113.7902 117.9965 105.7018 136.0136 118.2845 127.3719 109.9162 122.712 121.7342 118.7798 119.486 113.3992 122.1483 124.4526 127.7307 116.7009 115.5684 104.4505 110.366 110.3659 111.3833 111.383 108.8501 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-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 = 0.0003 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 11 11 8 8 8 9 9 12 12 6 6 12 12 9 9 7 7 10 10 7 7 10 10 8 8 2 2 8 8 2 2 7 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 8 8 11 11 11 6 6 6 6 9 9 9 9 7 7 9 9 7 7 10 10 8 8 10 10 7 7 7 7 8 8 8 5 6 15 16 17 7 8 7 8 3 13 3 13 4 6 2 13 3 6 5 14 1 6 4 14 3 4 3 4 1 5 1 0.0006 -179.9998 179.9951 60.1745 -60.1848 0.0016 180.0024 180.0006 0.0014 -0.0032 -180.0001 -180.0022 0.0009 -180.0012 -0.0022 0.0034 180.0002 -179.9996 0.0015 -0.0006 180.0002 -179.9995 0.0009 -0.0006 -180.0013 0.0003 -180.0006 179.9997 -0.0012 -0.0006 179.9991 180.0003 -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|-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 0 144.0904 AuxInfo=1/0/N:11,9,10,6,7,8,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17ONN2N2N2C3C3C3C3C3CHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s4s5;s1;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.094864 0.000000 4.695464 2.229036 0.000000 4.198587 3.484395 2.431129 0.000000 2.345390 3.677711 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0.27891 1.15980 0.83024 0.89806 0.73263 1.02656 1.05163 0.84445 0.01432 0.12010 0.27256 1.15967 0.83039 0.88351 0.71643 1.14232 0.93494 0.88370 0.24662 -0.07675 0.32104 1.17410 0.81398 0.75824 0.25063 0.94360 0.85841 0.89086 -0.03019 0.00862 0.21147 1.17424 0.81402 0.77574 0.31779 0.88474 0.91384 0.83399 0.07979 0.07970 0.21680 1.17432 0.81405 0.77854 0.20565 0.88041 0.85900 0.82535 0.07734 0.03743 0.18585 1.17436 0.81415 0.78120 0.42512 0.86066 0.92819 0.80751 0.10496 0.15096 0.20064 1.17441 0.81425 0.78179 0.46668 0.86169 0.96041 0.76259 0.20435 0.16732 0.21014 1.17427 0.81431 0.75191 0.65959 0.70916 0.96654 0.99051 0.06754 0.18103 0.20609 0.48951 0.18119 0.51435 0.21714 0.52008 0.22774 0.51645 0.25029 0.51343 0.24352 0.51345 0.24349 3.0275 -5.2811 0.0005 6.0873 -63.2326 -58.0878 -63.4425 9.1316 -0.0013 0.0000 -1.6450 3.4998 -1.8548 9.1316 -0.0013 0.0000 41.1703 -22.5431 -0.0027 -9.5546 -35.5113 -0.0011 -1.4386 1.6657 0.0006 -0.0043 -1267.5383 -562.2298 -68.0564 16.9522 -0.0105 61.5008 0.0037 0.0030 0.0021 -319.9094 -238.0174 -125.2100 0.0041 -0.0042 -1.6993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:11,9,10,6,7,8,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17ONN2N2N2C3C3C3C3C3CHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s4s5;s1;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.089888 0.000000 4.732833 2.294258 0.000000 4.229042 3.572445 2.493804 0.000000 2.386710 3.754240 4.155388 2.458082 0.000000 2.403984 1.394228 2.330664 2.464979 2.388019 0.000000 3.705699 2.256460 1.410069 1.371959 2.760102 1.436545 0.000000 1.380535 2.602592 3.645815 2.848749 1.351793 1.412613 2.445872 0.000000 4.398518 1.400704 1.344017 3.518359 4.537917 2.238141 2.179071 3.644122 0.000000 3.628358 4.052680 3.643982 1.356415 1.381570 2.695648 2.285498 2.342957 4.416045 0.000000 1.479774 4.562817 6.050751 5.083601 2.758784 3.738124 4.878008 2.433669 5.843056 4.140352 0.000000 3.041287 1.019228 3.270193 4.523644 4.314709 2.159175 3.248437 3.017038 2.175738 4.848110 4.497727 0.000000 5.273543 2.183660 2.155331 4.540414 5.613903 3.276642 3.236275 4.659941 1.088222 5.495527 6.745257 2.600776 0.000000 4.482975 5.144829 4.560543 2.090187 2.099728 3.788665 3.278628 3.308105 5.447019 1.093601 4.717908 5.938424 6.514141 0.000000 2.051900 5.029070 6.784701 6.076521 3.828621 4.455648 5.724341 3.303207 6.390542 5.206936 1.099378 4.742124 7.191372 5.815420 0.000000 2.131270 5.015659 6.291634 5.082479 2.727467 4.069093 5.053346 2.734815 6.215548 4.034716 1.102974 5.053198 7.157666 4.471341 1.819179 0.000000 2.131270 5.015670 6.291694 5.082601 2.727599 4.069145 5.053426 2.734887 6.215562 4.034857 1.102975 5.053180 7.157663 4.471506 1.819177 1.794220 0.000000 2.0843337 0.9836729 0.6711644 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= 120 120 120 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2943 LenP2D= 10747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.92D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.655508632265 -525.634197221279 0.021311410985 -525.745258579824 -0.111061358545 -525.749342865666 -0.004084285842 -525.775937188754 -0.026594323088 -525.777098646509 -0.001161457755 -525.777224223149 -0.000125576641 -525.777245163681 -0.000020940532 -525.777247160930 -0.000001997249 -525.777228575614 0.000018585316 -525.777228635378 -0.000000059764 -525.777228721611 -0.000000086232 -525.777228765591 -0.000000043980 -525.777228768293 -0.000000002702 -525.777228768479 -0.000000000186 -525.777228768516 -0.000000000037 -525.777228768517 -0.000000000001 -525.777228769 17 5.243404078076e+02 -2.410714280392e+03 7.688222653897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192499. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19110453e+00 -2.07772867e+00 2.13808971e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.028757702 -0.022082789 0.000014758 0.008075952 -0.035031298 0.000008513 -0.031517268 0.016406524 0.000010464 0.001172229 0.012218163 0.000020034 0.010091642 -0.008225346 0.000004815 0.014195430 -0.026903048 0.000010907 -0.008343821 0.035919232 -0.000030617 0.024640113 0.017177013 -0.000025531 -0.014347239 -0.019687827 -0.000012731 -0.005881566 0.021474950 -0.000004077 0.028931893 0.004845262 0.000017094 0.003549537 -0.005920546 0.000001847 -0.004668955 -0.002514525 0.000000876 0.002602995 0.006499892 -0.000000316 -0.002008245 -0.008194518 -0.000001503 0.001131425 0.007002850 0.001836730 0.001133579 0.007016011 -0.001851261 0.035919232 0.013741579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.788607418517 -525.788654563052 -0.000047144535 -525.788646635523 0.000007927529 -525.788675903878 -0.000029268355 -525.788676603215 -0.000000699337 -525.788676654259 -0.000000051044 -525.788676675413 -0.000000021154 -525.788676677083 -0.000000001669 -525.788676677175 -0.000000000092 -525.788676677200 -0.000000000025 -525.788676677208 -0.000000000008 -525.788676677 11 5.235382083362e+02 -2.389537642638e+03 7.588296471836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29191023. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 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 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 -18.821726 -14.083483 -14.015862 -14.010725 -14.008798 -10.023615 -9.988340 -9.975331 -9.971783 -9.969523 -9.959467 -1.005665 -0.964578 -0.905726 -0.840359 -0.808845 -0.730026 -0.667914 -0.616461 -0.600983 -0.576145 -0.535907 -0.498110 -0.481579 -0.447217 -0.441159 -0.428031 -0.414096 -0.397041 -0.384012 -0.363488 -0.330231 -0.318723 -0.277543 -0.260809 -0.251902 -0.237488 -0.225193 -0.212084 -0.079724 -0.054968 -0.013758 0.019031 0.047824 0.084320 0.086369 0.089435 0.122651 0.126689 0.153792 0.157824 0.164970 0.176020 0.195149 0.206194 0.211248 0.215503 0.226607 0.247694 0.249803 0.271216 0.273907 0.279231 0.298433 0.303985 0.315642 0.327934 0.347718 0.351358 0.358727 0.372085 0.398643 0.403409 0.425298 0.434945 0.467919 0.496607 0.529178 0.537201 0.558473 0.568628 0.575516 0.596135 0.636607 0.642796 0.663170 0.694575 0.720600 0.722159 0.766626 0.780806 0.793823 0.807245 0.821130 0.850913 0.881353 0.916046 0.954399 1.018775 1.038987 1.042894 1.097350 1.121601 1.148577 1.174430 1.231444 1.351122 1.391555 1.401036 1.481024 1.753272 22.313076 22.431871 22.481038 22.503639 22.557690 22.672628 31.440115 31.487682 31.508737 31.543491 41.524145 29.116246 22.044823 22.045701 22.046922 22.046044 15.955837 15.955547 15.953854 15.952330 15.956565 15.958416 2.470880 1.833326 1.906039 2.125677 2.170429 1.828759 1.712307 1.726127 1.749573 1.685389 1.677595 1.763749 1.729038 1.536961 1.196936 1.490543 1.207428 1.519570 1.481525 1.286416 1.437382 2.156147 1.814003 1.983034 1.517194 1.973376 1.842477 1.914939 1.916056 1.797375 2.033234 1.778015 1.620139 2.258255 1.291416 1.575405 1.866646 1.715560 1.673102 2.039818 1.071257 1.580518 1.337406 1.621869 1.521217 1.220522 2.394687 1.559508 1.280603 1.998024 1.226788 1.279085 1.630142 1.855007 1.424693 1.323556 2.127310 2.762304 2.099796 1.367699 3.010481 2.246004 1.529135 2.052747 3.180894 2.747033 2.379246 2.002047 3.292267 2.100774 3.129533 2.092972 2.102863 2.027078 2.149407 2.094760 2.404830 2.442947 2.570311 2.663851 2.844962 2.614049 2.698588 2.716592 2.780108 2.573601 2.471437 2.774525 2.677039 2.499394 2.721407 2.739260 2.672711 2.881800 2.799779 3.811419 3.884602 4.018810 4.182157 5.392206 57.406564 57.401507 57.397140 57.390645 57.402616 57.392882 80.072857 80.070703 80.072004 80.068700 105.842483 5.235382083362D+02 PT356.500S Fri Jun 9 02:57:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.242106 -0.360822 0.006403 0.049642 -0.041862 0.120274 -0.090649 0.162069 -0.247738 -0.403616 -0.520951 0.329301 0.268514 0.252178 0.233258 0.243044 0.243063 0.00000 -10.02361 -9.98834 -9.97533 -9.97178 -9.96952 -9.95947 -1.00567 -0.96458 -0.90573 -0.84036 -0.80885 -0.73003 -0.66791 -0.61646 -0.60098 -0.57614 -0.53591 -0.49811 -0.48158 -0.44722 -0.44116 -0.42803 -0.41410 -0.39704 -0.38401 -0.36349 -0.33023 -0.31872 -0.27754 -0.26081 -0.25190 -0.23749 -0.22519 -0.21208 -0.07972 -0.05497 -0.01376 0.01903 0.04782 0.08432 0.08637 0.08943 0.12265 0.12669 0.15379 0.15782 0.16497 0.17602 0.19515 0.20619 0.21125 0.21550 0.22661 0.24769 0.24980 0.27122 0.27391 0.27923 0.29843 0.30398 0.31564 0.32793 0.34772 0.35136 0.35873 0.37208 0.39864 0.40341 0.42530 0.43494 0.46792 0.49661 0.52918 0.53720 0.55847 0.56863 0.57552 0.59613 0.63661 0.64280 0.66317 0.69458 0.72060 0.72216 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0.00457 -0.07883 0.03915 -0.07170 0.09390 -0.09978 0.14834 -1.13297 -0.35150 -0.14401 -0.21544 -0.25208 0.47475 1.66436 -0.62593 -0.53734 0.03921 -0.32708 0.21042 -0.30037 -0.07364 0.17246 0.30369 0.00192 0.06593 0.26221 0.11621 -0.18809 0.08728 -0.08651 -0.26396 -0.04464 0.04373 -0.15939 -0.06530 0.00931 -0.29574 -0.10464 0.02571 0.38161 0.04608 -0.03472 0.07407 -0.18879 -0.06989 -0.11229 -0.02684 0.20493 -0.09331 0.28755 -0.33301 -0.11344 -0.48811 -0.00240 0.75965 0.40229 0.59107 -1.24983 -0.02189 0.40371 -0.02399 0.42125 -1.84682 -1.12403 0.47761 -0.08543 -0.28556 -0.05065 -0.00732 0.02878 0.47362 0.03212 0.46180 -0.00286 -0.00034 -0.02728 -0.17795 -0.05402 -0.03220 -0.00086 -0.00452 0.03041 0.00418 0.05697 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13234 0.85936 0.94659 0.89304 0.97829 1.16283 1.28976 0.15957 0.37552 0.47218 1.15917 0.83110 0.83322 0.72319 0.98017 0.99922 1.13612 0.10536 0.16500 0.45057 1.15988 0.83020 0.89833 0.76419 1.06876 0.95429 0.86687 0.22086 -0.02256 0.28802 1.15982 0.83026 0.89660 0.74252 1.02574 1.04102 0.84547 0.02213 0.12130 0.27949 1.15970 0.83039 0.88234 0.73118 1.13283 0.92803 0.88437 0.25509 -0.07176 0.32343 1.17420 0.81407 0.75417 0.30812 0.92814 0.83673 0.87209 -0.04362 0.00361 0.22203 1.17434 0.81410 0.77228 0.36426 0.86477 0.89500 0.81985 0.07672 0.07386 0.22456 1.17438 0.81407 0.77960 0.22853 0.86580 0.85745 0.81728 0.07266 0.02968 0.19106 1.17444 0.81418 0.78213 0.43290 0.84540 0.91390 0.79960 0.10409 0.13559 0.21181 1.17446 0.81427 0.78175 0.47704 0.84870 0.94917 0.75997 0.19472 0.15864 0.21403 1.17437 0.81429 0.75278 0.67678 0.67463 0.96796 0.98333 0.06745 0.18351 0.20623 0.48474 0.18435 0.51027 0.22280 0.51461 0.23620 0.51324 0.25561 0.50950 0.24494 0.50950 0.24494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.269477 -0.383121 -0.028846 0.035637 -0.055599 0.130468 -0.079727 0.169493 -0.214049 -0.372764 -0.501327 0.330914 0.266936 0.249190 0.231151 0.245563 0.245559 0.00000 1.28693491e+00 -2.03804144e+00 -4.56951035e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2711 -5.1802 -0.0001 6.1265 -62.7455 -57.2586 -64.1126 8.9561 0.0004 0.0000 -1.3732 4.1136 -2.7404 8.9561 0.0004 0.0000 46.8878 -24.6615 -0.0008 -8.3256 -37.4847 -0.0016 -0.7688 1.4202 -0.0002 0.0003 -1294.1814 -580.5717 -69.3446 16.2733 0.0081 60.9261 -0.0050 0.0060 -0.0055 -326.8080 -245.0159 -131.7076 -0.0013 0.0047 -2.1200 0 -525.7886767 3.642E-9 5.217E-4 -1.0209735,3.0583651,-2.0373916,6.6586781,0.0002609,0.0000006 C01 [X(C6H6N4O1)] 1.2869349 -2.0380414 -0.0000457 @ -0.000801497 -0.001113716 0.000000401 0.000076950 0.000636851 -0.000003961 0.000559972 -0.000341927 -0.000006352 0.000716434 -0.000271422 -0.000000975 -0.000136583 -0.000561380 0.000000603 -0.001647125 0.000299576 0.000000424 0.000427614 -0.000904943 0.000003232 -0.000214527 0.000621732 -0.000000756 0.000422212 0.000467462 0.000007820 -0.000932898 0.000713145 0.000001178 0.001674470 0.001055429 -0.000000371 -0.000083025 0.000040152 -0.000000899 0.000172719 -0.000024489 -0.000000123 0.000128920 -0.000099800 -0.000000578 -0.000133813 0.000087835 -0.000000048 -0.000114722 -0.000302251 -0.000053253 -0.000115101 -0.000302255 0.000053658 144.0904 AuxInfo=1/0/N:11,9,10,6,7,8,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17ONN2N2N2C3C3C3C3C3CHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s4s5;s1;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000070632 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0904 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17ONN2N2N2C3C3C3C3C3CHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s4s5;s1;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10310.inp" -scrdir="/scratch/" chk=000070632-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 000070632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 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 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| 0.001672 0.000522 0.004035 0.001416 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.405034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.3810932508 122 288 122 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:11,9,10,6,7,8,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17ONN2N2N2C3C3C3C3C3CHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s4s5;s1;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.089888 0.000000 4.732833 2.294258 0.000000 4.229043 3.572445 2.493804 0.000000 2.386710 3.754240 4.155387 2.458082 0.000000 2.403984 1.394228 2.330664 2.464979 2.388018 0.000000 3.705699 2.256460 1.410068 1.371959 2.760102 1.436545 0.000000 1.380535 2.602592 3.645815 2.848750 1.351793 1.412613 2.445873 0.000000 4.398518 1.400704 1.344017 3.518360 4.537917 2.238142 2.179071 3.644123 0.000000 3.628358 4.052679 3.643981 1.356416 1.381569 2.695648 2.285499 2.342957 4.416045 0.000000 1.479773 4.562817 6.050751 5.083602 2.758785 3.738124 4.878009 2.433668 5.843056 4.140352 0.000000 3.041287 1.019229 3.270193 4.523644 4.314709 2.159175 3.248437 3.017038 2.175738 4.848110 4.497726 0.000000 5.273544 2.183660 2.155332 4.540415 5.613903 3.276642 3.236275 4.659942 1.088222 5.495528 6.745258 2.600777 0.000000 4.482975 5.144828 4.560543 2.090187 2.099727 3.788664 3.278628 3.308105 5.447020 1.093600 4.717908 5.938424 6.514142 0.000000 2.051899 5.029071 6.784701 6.076521 3.828622 4.455647 5.724342 3.303207 6.390542 5.206936 1.099378 4.742124 7.191373 5.815419 0.000000 2.131270 5.015659 6.291634 5.082480 2.727468 4.069093 5.053346 2.734814 6.215549 4.034716 1.102974 5.053197 7.157666 4.471341 1.819178 0.000000 2.131270 5.015670 6.291694 5.082602 2.727600 4.069145 5.053426 2.734886 6.215563 4.034857 1.102976 5.053180 7.157664 4.471506 1.819177 1.794220 0.000000 C6H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:11,9,10,6,7,8,2,3,4,5,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,10.2/rA:17ONN2N2N2C3C3C3C3C3CHHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2s3;s4s5;s1;s2;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 2.0843335 0.9836729 0.6711643 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= 3081 NPrTT= 16180 LenC2= 2943 LenP2D= 10747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.92D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.676514292887 -525.648787774578 0.027726518309 -525.758432521642 -0.109644747064 -525.763308052021 -0.004875530379 -525.787429125798 -0.024121073777 -525.788595667737 -0.001166541938 -525.788685422671 -0.000089754934 -525.788707168314 -0.000021745644 -525.788709541353 -0.000002373038 -525.788674123635 0.000035417718 -525.788674169051 -0.000000045416 -525.788674252425 -0.000000083374 -525.788674288914 -0.000000036489 -525.788674292720 -0.000000003806 -525.788674292920 -0.000000000200 -525.788674292957 -0.000000000037 -525.788674292964 -0.000000000008 -525.788674293 17 5.235382201754e+02 -2.389537633601e+03 7.588296458816e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29190979. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29182715. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 2.81D+02 1.07D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.31D+02 2.03D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 8.14D-01 1.28D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 6.51D-04 3.39D-03. 42 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 1.63D-07 5.57D-05. 12 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 8.61D-12 4.43D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 7.39D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.692 -5.171 106.431 -0.001 -0.001 43.184 252.534 0.078 237.807 -0.002 -0.004 64.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.500S Fri Jun 9 02:59:49 2017 -18.82173 -14.08348 -14.01586 -14.01072 -14.00880 -10.02361 -9.98834 -9.97533 -9.97178 -9.96952 -9.95947 -1.00567 -0.96458 -0.90573 -0.84036 -0.80884 -0.73003 -0.66791 -0.61646 -0.60098 -0.57614 -0.53591 -0.49811 -0.48158 -0.44722 -0.44116 -0.42803 -0.41410 -0.39704 -0.38401 -0.36349 -0.33023 -0.31872 -0.27754 -0.26081 -0.25190 -0.23749 -0.22519 -0.21208 -0.07972 -0.05497 -0.01376 0.01903 0.04782 0.08432 0.08637 0.08943 0.12265 0.12669 0.15379 0.15782 0.16497 0.17602 0.19515 0.20620 0.21125 0.21551 0.22661 0.24769 0.24980 0.27122 0.27390 0.27923 0.29843 0.30399 0.31564 0.32794 0.34772 0.35136 0.35873 0.37209 0.39864 0.40341 0.42530 0.43495 0.46792 0.49661 0.52918 0.53720 0.55847 0.56863 0.57552 0.59614 0.63661 0.64280 0.66317 0.69458 0.72060 0.72216 0.76663 0.78081 0.79382 0.80725 0.82113 0.85091 0.88135 0.91605 0.95440 1.01877 1.03899 1.04289 1.09735 1.12160 1.14858 1.17443 1.23145 1.35112 1.39156 1.40104 1.48102 1.75327 22.31308 22.43187 22.48104 22.50364 22.55769 22.67263 31.44012 31.48768 31.50874 31.54349 41.52415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.269480 -0.383122 -0.028846 0.035637 -0.055599 0.130460 -0.079730 0.169500 -0.214044 -0.372760 -0.501330 0.330914 0.266936 0.249190 0.231153 0.245563 0.245559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N C C C C C C -0.269480 -0.052208 -0.028846 0.035637 -0.055599 0.130460 -0.079730 0.169500 0.052892 -0.123571 0.220944 0.00000 -1.27599842e+00 -2.04491576e+00 4.61296809e-05 1.26692480e+02 -5.17066116e+00 1.06431016e+02 -8.29231311e-04 -1.19089593e-03 4.31838702e+01 -0.0005 -0.0003 0.0007 8.2102 11.2632 15.2279 94.7826 124.9578 180.1466 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 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 94.7119 124.9530 180.1398 184.0986 223.9085 299.9544 339.2907 481.6517 530.9010 570.1584 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