Gaussian 09 GINC-KIMIK2123 CBGUSER 000095187 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09769999999997 0 1 AuxInfo=1/0/N:10,11,8,6,9,7,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:18NN2N2N2NC3C3C3C3CC3HHHHHHH/rB:;;;;s1;s2s3s6;s1s2;s4s5s6;s8;s3s4;s1;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16109.inp" -scrdir="/scratch/" chk=000095187.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 000095187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 5 6 6 8 10 10 10 11 6 8 12 7 8 7 11 9 11 9 17 18 7 9 10 13 14 15 16 1.3659 1.3699 1.0116 1.3716 1.3159 1.3547 1.3504 1.352 1.3544 1.4047 1.011 1.0109 1.3885 1.3809 1.4749 1.0946 1.0944 1.0945 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 8 7 7 9 9 9 17 1 1 7 2 2 3 1 1 2 4 4 5 8 8 8 13 13 14 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 12 12 8 11 11 17 18 18 7 9 9 3 6 6 2 10 10 5 6 6 13 14 15 14 15 15 4 16 16 107.398 126.3437 126.2583 104.6477 112.3977 117.4364 119.1082 120.6588 120.233 104.6704 134.5259 120.8038 126.1764 111.12 122.7037 112.164 121.185 126.651 120.8574 117.8263 121.3163 110.7552 110.7503 110.6991 108.5245 108.0075 108.0027 128.8321 115.6501 115.5177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 8 8 12 12 6 6 12 12 8 8 7 7 11 11 7 7 11 11 9 9 17 17 18 18 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 8 8 8 8 7 7 8 8 7 7 11 11 9 9 11 11 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 9 7 9 2 10 2 10 3 6 1 10 2 6 4 16 5 6 3 16 4 6 4 6 2 3 2 3 4 5 4 5 13 14 15 13 14 15 0.0024 -179.997 179.991 -0.0084 0.005 179.9593 -179.9836 -0.0293 179.9861 0.0117 -0.0101 -179.9614 -179.994 -0.0224 0.018 -179.9937 179.9759 -0.005 -0.0046 -179.9929 0.0432 -179.9765 179.9655 -0.0543 -0.0088 -179.9842 179.9907 0.0153 179.9992 0.0184 -0.0001 -179.981 -60.2845 60.1736 179.9399 119.6627 -119.8792 -0.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3100 LenP2D= 11328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01099 0.01630 0.01630 0.01688 0.02068 0.02117 0.02183 0.02230 0.02240 0.02317 0.02319 0.02333 0.02395 0.07280 0.07666 0.12624 0.16000 0.16000 0.16000 0.16002 0.16027 0.16083 0.21694 0.23369 0.24208 0.24994 0.25000 0.25638 0.31177 0.34279 0.34298 0.34315 0.35406 0.36051 0.40835 0.43037 0.44777 0.45770 0.45801 0.45870 0.46963 0.49151 0.49728 0.52296 0.52523 0.54850 0.56765 0.62153 RFO step: Lambda=-3.59542992D-06. 1 2 3 0.00120567 0.00000163 0.00000000 0.00000140 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.65284 2.66057 1.92485 2.66223 2.54285 2.59141 2.56793 2.58621 2.59602 2.61230 1.92456 1.91835 2.71075 2.68652 2.82978 2.09021 2.09020 2.07868 2.06750 1.87027 2.22890 2.18401 1.84006 1.97659 2.06839 2.04509 2.14874 2.08935 1.83330 2.37751 2.07238 2.20947 1.92331 2.15040 1.95784 2.13593 2.18942 2.04349 2.06084 2.17886 1.95181 1.95186 1.89314 1.88331 1.89094 1.89103 2.23777 2.03294 2.01248 -0.00001 3.14154 3.14155 -0.00008 0.00000 3.14150 -3.14156 -0.00006 3.14157 -0.00002 0.00001 -3.14149 -3.14157 0.00002 -0.00007 -3.14159 3.14155 0.00003 0.00005 3.14157 0.00012 -3.14155 3.14101 -0.00065 0.00002 -3.14157 -3.14155 0.00005 3.14156 0.00004 -0.00007 -3.14159 -1.05865 1.05583 3.14025 2.08284 -2.08587 -0.00145 -0.00033 -0.00049 -0.00004 0.00022 -0.00014 -0.00040 0.00021 0.00059 -0.00032 0.00029 0.00010 -0.00013 -0.00038 -0.00050 0.00004 -0.00009 -0.00009 -0.00007 0.00001 0.00003 -0.00001 -0.00001 -0.00007 0.00009 -0.00014 -0.00014 0.00013 0.00001 0.00018 -0.00021 0.00003 0.00008 -0.00020 0.00012 0.00006 0.00015 -0.00021 -0.00029 0.00004 0.00025 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00014 0.00013 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00032 -0.00014 0.00057 -0.00007 -0.00029 -0.00016 0.00084 -0.00017 -0.00016 0.00007 -0.00005 -0.00054 -0.00042 0.00017 -0.00014 -0.00014 -0.00002 -0.00002 0.00046 0.00029 -0.00075 0.00068 0.00001 0.00016 -0.00119 0.00127 -0.00008 0.00019 0.00024 -0.00044 -0.00008 -0.00061 0.00069 -0.00072 0.00091 -0.00019 -0.00047 0.00002 0.00045 0.00017 0.00016 -0.00055 -0.00011 0.00016 0.00017 -0.00044 0.00058 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00006 0.00001 -0.00084 -0.00077 0.00005 0.00036 -0.00013 -0.00079 0.00057 0.00084 -0.00046 0.00067 0.00025 -0.00027 -0.00044 -0.00082 0.00001 -0.00016 -0.00016 -0.00019 0.00004 -0.00061 0.00002 0.00059 -0.00087 0.00028 -0.00045 -0.00047 0.00038 0.00009 0.00059 -0.00087 0.00027 0.00025 -0.00011 -0.00014 0.00099 0.00016 -0.00116 -0.00135 0.00016 0.00119 0.00012 0.00011 -0.00023 -0.00005 0.00002 0.00002 -0.00012 0.00027 -0.00015 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00008 -0.00010 0.00005 0.00000 -0.00007 0.00011 -0.00004 0.00001 0.00008 0.00012 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00009 0.00004 -0.00001 0.00009 0.00004 -0.00080 -0.00109 -0.00009 0.00093 -0.00020 -0.00109 0.00042 0.00168 -0.00063 0.00051 0.00031 -0.00032 -0.00098 -0.00124 0.00018 -0.00030 -0.00030 -0.00022 0.00002 -0.00015 0.00031 -0.00016 -0.00019 0.00030 -0.00030 -0.00166 0.00165 0.00001 0.00079 -0.00062 -0.00016 0.00018 -0.00072 0.00055 0.00027 0.00107 -0.00134 -0.00182 0.00018 0.00164 0.00029 0.00028 -0.00078 -0.00016 0.00019 0.00019 -0.00056 0.00085 -0.00029 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00007 -0.00008 0.00004 0.00001 -0.00006 0.00009 -0.00006 -0.00002 0.00011 0.00015 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00014 0.00004 -0.00005 0.00015 0.00004 2.65204 2.65948 1.92476 2.66316 2.54264 2.59033 2.56835 2.58790 2.59539 2.61281 1.92487 1.91803 2.70977 2.68528 2.82996 2.08991 2.08990 2.07847 2.06752 1.87012 2.22921 2.18385 1.83987 1.97689 2.06809 2.04344 2.15039 2.08936 1.83408 2.37688 2.07222 2.20965 1.92259 2.15094 1.95811 2.13700 2.18808 2.04167 2.06102 2.18050 1.95210 1.95214 1.89236 1.88315 1.89113 1.89122 2.23721 2.03378 2.01219 0.00000 3.14157 3.14153 -0.00009 -0.00002 3.14148 -3.14155 -0.00005 3.14156 -0.00002 0.00002 -3.14147 3.14158 -0.00002 0.00000 3.14151 -3.14159 0.00003 -0.00001 -3.14152 0.00006 -3.14157 3.14112 -0.00050 0.00001 -3.14157 -3.14156 0.00004 3.14158 0.00002 -0.00005 3.14158 -1.05871 1.05597 3.14029 2.08278 -2.08573 -0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000592 0.000154 0.005685 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344174e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 5 6 6 8 10 10 10 11 6 8 12 7 8 7 11 9 11 9 17 18 7 9 10 13 14 15 16 1.4038 1.4079 1.0186 1.4088 1.3456 1.3713 1.3589 1.3686 1.3738 1.3824 1.0184 1.0151 1.4345 1.4216 1.4975 1.1061 1.1061 1.1 1.0941 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 8 7 7 9 9 9 17 1 1 7 2 2 3 1 1 2 4 4 5 8 8 8 13 13 14 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 12 12 8 11 11 17 18 18 7 9 9 3 6 6 2 10 10 5 6 6 13 14 15 14 15 15 4 16 16 107.1588 127.7066 125.1346 105.4275 113.2502 118.5101 117.1753 123.1137 119.711 105.0401 136.2211 118.7387 126.5936 110.1978 123.2086 112.1758 122.3796 125.4446 117.0831 118.0776 124.8393 111.8305 111.8336 108.4689 107.9056 108.343 108.3479 128.2149 116.4786 115.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 8 8 12 12 6 6 12 12 8 8 7 7 11 11 7 7 11 11 9 9 17 17 18 18 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 6 6 6 6 6 6 6 6 8 8 8 8 8 6 6 6 6 8 8 8 8 7 7 8 8 7 7 11 11 9 9 11 11 9 9 9 9 7 7 7 7 9 9 9 9 10 10 10 10 10 7 9 7 9 2 10 2 10 3 6 1 10 2 6 4 16 5 6 3 16 4 6 4 6 2 3 2 3 4 5 4 5 13 14 15 13 14 -0.0006 179.9972 179.9977 -0.0045 0.0 179.9947 -179.9984 -0.0037 179.9988 -0.001 0.0006 -179.9939 180.0011 0.0009 -0.0039 180.0001 -180.0023 0.0016 0.0027 -180.0013 0.0067 -179.9976 179.9669 -0.0374 0.001 -179.9988 -179.9973 0.0029 179.9983 0.0026 -0.0041 180.0002 -60.6563 60.4944 179.923 119.3377 -119.5116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09769999999997 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0.01051 -0.02760 0.00567 -0.00322 -0.01847 0.03825 0.00258 0.00806 -0.01803 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 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 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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|18 H 1S|2S 1.15909 0.83108 0.83182 0.70814 0.99225 1.00622 1.15872 0.09617 0.16632 0.45891 1.15974 0.83028 0.89188 0.72612 0.96860 1.09137 0.88667 -0.01915 0.16869 0.27742 1.15978 0.83027 0.89519 0.73127 0.93106 1.14130 0.85682 -0.13270 0.26700 0.27982 1.15967 0.83043 0.88341 0.70643 1.12911 0.93908 0.89247 0.25954 -0.09520 0.30801 1.15905 0.83138 0.81607 0.74027 0.98988 0.94431 1.21810 0.19683 0.17857 0.56230 1.17408 0.81402 0.75688 0.21180 0.87864 0.92328 0.89891 -0.07229 0.06003 0.22369 1.17423 0.81399 0.77303 0.33757 0.89192 0.90987 0.83177 -0.06484 0.23476 0.21462 1.17436 0.81408 0.78021 0.25716 0.91654 0.84501 0.80974 -0.08288 0.13050 0.19851 1.17432 0.81409 0.76999 0.23412 0.92113 0.85380 0.80497 0.19829 -0.04937 0.17480 1.17411 0.81433 0.72483 0.69818 0.88084 0.95724 0.93540 0.15764 0.25991 0.18401 1.17441 0.81421 0.78041 0.47134 0.92488 0.89530 0.76294 0.19460 0.19396 0.21508 0.49621 0.20298 0.51033 0.25269 0.51039 0.25273 0.50622 0.21098 0.52073 0.23041 0.48920 0.17628 0.49997 0.20203 2.3025 -7.9394 -0.0014 8.2665 -59.2249 -59.1140 -65.4782 -4.0211 0.0041 0.0042 2.0475 2.1584 -4.2059 -4.0211 0.0041 0.0042 25.2397 -53.6563 0.0019 -20.5225 -12.7214 0.0002 0.8662 4.7673 -0.0191 -0.0093 -1373.6382 -576.7472 -71.4812 9.4804 -0.0022 26.9724 0.0410 0.0107 0.0003 -286.6277 -257.0636 -128.0323 0.0121 0.0038 -5.1042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09769999999997 AuxInfo=1/0/N:10,11,8,6,9,7,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:18NN2N2N2NC3C3C3C3CC3HHHHHHH/rB:;;;;s1;s2s3s6;s1s2;s4s5s6;s8;s3s4;s1;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.285402 0.000000 3.573092 2.483656 0.000000 3.772208 4.151711 2.458335 0.000000 3.229079 4.817326 4.250745 2.346611 0.000000 1.403823 2.331918 2.468387 2.392806 2.485443 0.000000 2.252449 1.408790 1.371318 2.755959 3.760274 1.434467 0.000000 1.407912 1.345616 3.525530 4.561887 4.535425 2.262549 2.191791 0.000000 2.621777 3.658028 2.870787 1.368564 1.382371 1.421648 2.457609 3.677120 0.000000 2.546107 2.527866 4.939861 6.044087 5.772348 3.698164 3.653449 1.497454 5.081159 0.000000 4.056438 3.634797 1.358891 1.373754 3.603532 2.693810 2.279977 4.427817 2.356891 5.914185 0.000000 1.018589 3.253100 4.534622 4.360862 3.230892 2.181140 3.249114 2.161104 3.058431 2.829153 4.871163 0.000000 2.891651 3.254274 5.559400 6.475768 5.980718 4.127999 4.260437 2.167406 5.433726 1.106091 6.454750 2.935235 0.000000 2.890656 3.255219 5.560179 6.475615 5.979574 4.127598 4.260930 2.167439 5.433125 1.106084 6.455164 2.933410 1.788615 0.000000 3.426778 2.626798 5.105310 6.593980 6.634469 4.371676 3.973213 2.120371 5.791520 1.099992 6.244185 3.867380 1.788635 1.788685 0.000000 5.148759 4.550221 2.090295 2.090247 4.436419 3.787309 3.273671 5.457093 3.320663 6.927116 1.094073 5.962798 7.483467 7.484044 7.177007 0.000000 4.234369 5.685019 4.762549 2.490270 1.018431 3.372007 4.514787 5.511034 2.057698 6.780188 3.859517 4.242549 6.988358 6.987251 7.621557 4.493492 0.000000 3.050749 5.007273 4.915215 3.291439 1.015145 2.767267 4.178669 4.449643 2.115356 5.495431 4.460251 2.737671 5.599657 5.597939 6.457057 5.364951 1.758560 0.000000 2.2044907 0.9188566 0.6512329 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= 122 122 122 122 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3087 LenP2D= 11218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.65D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -505.777386586197 -505.776405044825 0.000981541373 -505.896009883432 -0.119604838608 -505.913155267081 -0.017145383648 -505.944480930822 -0.031325663741 -505.946533598013 -0.002052667191 -505.946790791351 -0.000257193338 -505.946816982303 -0.000026190952 -505.946818914248 -0.000001931945 -505.946749825824 0.000069088424 -505.946749840536 -0.000000014712 -505.946749896208 -0.000000055672 -505.946749918945 -0.000000022737 -505.946749920634 -0.000000001689 -505.946749920757 -0.000000000122 -505.946749920757 -0.000000000001 -505.946749920770 -0.000000000013 -505.946749921 17 5.045022145270e+02 -2.357739085855e+03 7.580251029328e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31085868. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.05861506e-01 -3.12360734e+00 -5.48035498e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004553268 -0.034297186 -0.000010607 0.015315826 0.029086816 -0.000025553 -0.005837033 0.011644074 -0.000029885 -0.014122577 -0.013367220 -0.000007388 0.001200134 0.020460829 -0.000018211 -0.000352382 -0.012840348 -0.000026064 -0.013720218 0.031988802 0.000040944 0.028874457 -0.005906810 0.000055859 -0.019174978 -0.031997603 0.000026001 0.008716369 0.001318699 0.000011148 -0.005744712 0.016574645 0.000019877 0.004106491 -0.005239661 -0.000002119 0.003724895 -0.004760450 0.005194580 0.003754015 -0.004826675 -0.005233048 -0.000041762 0.003622622 0.000004855 -0.005853858 0.003905476 -0.000001334 -0.005747907 -0.001087006 0.000003117 0.000349969 -0.004279004 -0.000002171 0.034297186 0.011828676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.958167533279 -505.958189424090 -0.000021890811 -505.958180451169 0.000008972921 -505.958192711382 -0.000012260213 -505.958192976188 -0.000000264806 -505.958192989320 -0.000000013132 -505.958192991600 -0.000000002280 -505.958192991967 -0.000000000367 -505.958192991989 -0.000000000022 -505.958192991998 -0.000000000010 -505.958192992 10 5.037225719338e+02 -2.335145677754e+03 7.473135191160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31084188. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.072799 -14.032703 -13.996616 -13.995920 -13.990362 -10.002590 -9.988224 -9.961557 -9.958822 -9.952601 -9.918456 -0.955310 -0.903334 -0.861553 -0.818129 -0.787042 -0.726621 -0.672370 -0.604757 -0.584106 -0.569279 -0.529662 -0.501105 -0.478902 -0.456693 -0.428050 -0.421066 -0.397017 -0.390380 -0.373072 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-0.04740 0.00734 -0.00006 0.00037 0.10529 0.03416 -0.18904 -0.01323 -0.00005 -0.17994 0.34160 -0.17567 -0.03901 -0.10399 -0.07684 -0.35278 -0.50459 0.56951 -0.09312 0.23566 0.46504 0.01455 -0.68307 0.08786 0.44720 0.11261 -0.00726 0.13823 -0.14084 -0.11905 0.38639 -0.30050 0.00487 0.00925 0.00699 0.00066 -0.00220 -0.00653 -0.00468 -0.00201 -0.00350 0.01431 0.00802 -0.00061 0.00020 0.00029 0.00000 -0.00019 -0.00062 0.00004 0.00048 0.00022 -0.00033 0.00010 0.00557 -0.00156 0.00790 -0.00057 -0.02017 -0.00204 -0.00331 0.03202 0.01435 -0.03235 -0.09005 -0.00974 0.07401 -0.11200 0.00001 0.03792 0.07036 -0.00004 0.02054 -0.03391 -0.00004 -0.00001 0.00002 0.01398 0.00003 0.01534 -0.00006 -0.03043 0.00014 -0.00018 -0.00022 0.98009 0.84407 0.11959 -1.44248 0.00218 0.19004 -0.40105 0.07942 -0.47219 -0.00041 0.00297 0.79029 -0.05377 -0.18713 0.93329 0.00067 -0.14927 0.13662 -0.00037 0.20293 -0.01607 -0.11122 0.00006 -0.09013 -0.00024 -0.22749 0.55109 0.02545 -0.13407 0.14693 0.00026 -0.11995 0.52799 0.00001 0.45940 -0.08495 0.00095 -0.10943 0.00012 0.15867 -0.15701 -0.00040 -0.00063 -0.19132 0.63899 -0.29910 0.30407 0.00029 1.14199 -0.86573 1.38745 0.87024 0.82229 -0.17004 0.23513 1.35647 -1.22939 0.13483 0.61837 0.11927 0.00367 0.10447 -0.06219 0.34063 0.03543 0.24872 -0.69215 0.16945 -0.09344 -0.39797 0.56351 0.00142 0.00475 0.01075 -0.03032 0.00463 -0.00930 -0.01508 0.03117 -0.00185 0.00240 -0.02040 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 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 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 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|18 H 1S|2S 1.15916 0.83110 0.82828 0.73792 0.96975 0.99373 1.15271 0.11978 0.18084 0.46816 1.15985 0.83021 0.89554 0.76117 0.94698 1.07524 0.87883 0.00624 0.18331 0.28979 1.15981 0.83027 0.89470 0.74335 0.92198 1.13397 0.85986 -0.12540 0.27137 0.28685 1.15972 0.83040 0.88449 0.72738 1.11256 0.93224 0.89336 0.26986 -0.07022 0.31695 1.15905 0.83136 0.81780 0.73814 0.99029 0.95245 1.21224 0.21219 0.16750 0.54937 1.17419 0.81414 0.75156 0.27261 0.85021 0.90076 0.88683 -0.07357 0.05082 0.23495 1.17434 0.81407 0.77085 0.37873 0.87511 0.88856 0.81707 -0.05944 0.22208 0.22222 1.17447 0.81414 0.78046 0.28557 0.90133 0.82318 0.79887 -0.08732 0.10642 0.20662 1.17438 0.81411 0.77241 0.23834 0.90551 0.85456 0.79770 0.16986 -0.04739 0.18217 1.17415 0.81436 0.72335 0.71435 0.86432 0.95581 0.93009 0.15370 0.25603 0.19154 1.17446 0.81424 0.78062 0.47795 0.91668 0.88534 0.75769 0.18615 0.18632 0.21806 0.49185 0.20775 0.50562 0.25904 0.50563 0.25913 0.50389 0.21546 0.51572 0.24031 0.48505 0.17539 0.49557 0.20046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C C C H H H H H H H -0.441425 -0.027158 0.023266 -0.056754 -0.630397 0.137512 -0.103592 0.196259 0.138350 -0.777699 -0.397494 0.300398 0.235345 0.235240 0.280654 0.243965 0.339565 0.303966 0.00000 8.32874020e-01 -3.14987334e+00 -2.98324130e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1170 -8.0062 -0.0008 8.2813 -57.5394 -58.3766 -66.1200 -3.6906 0.0031 0.0028 3.1392 2.3021 -5.4413 -3.6906 0.0031 0.0028 25.0912 -53.8703 -0.0139 -21.8618 -14.1263 -0.0041 0.6782 5.3694 -0.0212 -0.0081 -1430.0667 -572.0869 -72.9375 1.9414 -0.0260 22.3717 0.0314 -0.0277 -0.0070 -294.5256 -272.4734 -129.4523 0.0006 -0.0097 -7.4087 0 -505.958193 7.465E-9 2.84E-4 2.3339524,1.7115311,-4.0454835,-2.7439054,0.0022777,0.0020669 C01 [X(C6H7N5)] 0.832874 -3.1498733 -0.0002983 @ -0.000050342 0.000381002 -0.000000963 0.000410736 -0.000106565 -0.000000975 0.000520058 -0.000339040 0.000001969 -0.000452701 0.000595940 0.000001328 0.000051371 -0.000362326 -0.000004345 0.000066662 0.000322297 -0.000001090 -0.000738776 -0.000009069 0.000000162 -0.000540578 -0.000416469 -0.000000312 0.001264242 -0.000046090 0.000003780 0.000138096 0.000070849 0.000000943 -0.000305569 -0.000224548 -0.000005323 -0.000005786 0.000034427 0.000000579 -0.000010546 0.000035308 -0.000080599 -0.000011032 0.000036398 0.000080071 -0.000058289 -0.000052127 0.000000389 -0.000039368 -0.000035392 0.000001814 -0.000107475 0.000057901 0.000000438 -0.000130701 0.000057504 0.000002134 142.09769999999997 AuxInfo=1/0/N:10,11,8,6,9,7,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:18NN2N2N2NC3C3C3C3CC3HHHHHHH/rB:;;;;s1;s2s3s6;s1s2;s4s5s6;s8;s3s4;s1;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000095187 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09769999999997 0 1 AuxInfo=1/0/N:10,11,8,6,9,7,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:18NN2N2N2NC3C3C3C3CC3HHHHHHH/rB:;;;;s1;s2s3s6;s1s2;s4s5s6;s8;s3s4;s1;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27086.inp" -scrdir="/scratch/" chk=000095187-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 000095187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001278 0.000286 0.006158 0.001647 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.297348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.1513920435 124 292 124 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09769999999997 AuxInfo=1/0/N:10,11,8,6,9,7,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:18NN2N2N2NC3C3C3C3CC3HHHHHHH/rB:;;;;s1;s2s3s6;s1s2;s4s5s6;s8;s3s4;s1;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.285402 0.000000 3.573092 2.483655 0.000000 3.772208 4.151710 2.458335 0.000000 3.229080 4.817326 4.250745 2.346611 0.000000 1.403824 2.331918 2.468387 2.392806 2.485443 0.000000 2.252449 1.408789 1.371318 2.755959 3.760274 1.434467 0.000000 1.407911 1.345616 3.525530 4.561887 4.535425 2.262549 2.191790 0.000000 2.621777 3.658028 2.870786 1.368565 1.382371 1.421647 2.457609 3.677119 0.000000 2.546107 2.527867 4.939861 6.044088 5.772349 3.698164 3.653448 1.497454 5.081159 0.000000 4.056438 3.634797 1.358890 1.373754 3.603533 2.693810 2.279977 4.427816 2.356891 5.914185 0.000000 1.018589 3.253100 4.534622 4.360862 3.230892 2.181140 3.249113 2.161103 3.058431 2.829153 4.871163 0.000000 2.891650 3.254274 5.559399 6.475768 5.980718 4.127999 4.260436 2.167406 5.433726 1.106091 6.454750 2.935235 0.000000 2.890656 3.255220 5.560180 6.475616 5.979574 4.127599 4.260930 2.167440 5.433125 1.106085 6.455165 2.933410 1.788615 0.000000 3.426778 2.626798 5.105310 6.593980 6.634469 4.371677 3.973213 2.120372 5.791519 1.099992 6.244185 3.867380 1.788635 1.788685 0.000000 5.148759 4.550221 2.090295 2.090247 4.436419 3.787309 3.273672 5.457093 3.320663 6.927116 1.094073 5.962799 7.483467 7.484045 7.177008 0.000000 4.234370 5.685020 4.762549 2.490270 1.018431 3.372007 4.514788 5.511033 2.057699 6.780189 3.859518 4.242549 6.988358 6.987251 7.621558 4.493493 0.000000 3.050749 5.007272 4.915215 3.291439 1.015146 2.767267 4.178669 4.449642 2.115356 5.495431 4.460251 2.737671 5.599657 5.597939 6.457057 5.364952 1.758560 0.000000 C6H7N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09769999999997 AuxInfo=1/0/N:10,11,8,6,9,7,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.2/rA:18NN2N2N2NC3C3C3C3CC3HHHHHHH/rB:;;;;s1;s2s3s6;s1s2;s4s5s6;s8;s3s4;s1;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 2.2044906 0.9188566 0.6512329 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= 3240 NPrTT= 16905 LenC2= 3087 LenP2D= 11218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.65D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -505.794963453551 -505.777227355762 0.017736097788 -505.905354434937 -0.128127079174 -505.924771665507 -0.019417230570 -505.955641187552 -0.030869522045 -505.957944810934 -0.002303623382 -505.958260649572 -0.000315838638 -505.958290726858 -0.000030077285 -505.958293501433 -0.000002774575 -505.958193577131 0.000099924302 -505.958193624125 -0.000000046995 -505.958193656195 -0.000000032070 -505.958193679573 -0.000000023378 -505.958193681105 -0.000000001531 -505.958193681334 -0.000000000229 -505.958193681359 -0.000000000025 -505.958193681358 0.000000000001 -505.958193681 17 5.037225651213e+02 -2.335145646341e+03 7.473134954950e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31084144. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31076880. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.82D-15 1.75D-09 XBig12= 2.86D+02 1.17D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.82D-15 1.75D-09 XBig12= 1.19D+02 2.01D+00. 54 vectors produced by pass 2 Test12= 5.82D-15 1.75D-09 XBig12= 1.04D+00 1.17D-01. 54 vectors produced by pass 3 Test12= 5.82D-15 1.75D-09 XBig12= 5.68D-04 2.78D-03. 40 vectors produced by pass 4 Test12= 5.82D-15 1.75D-09 XBig12= 8.47D-08 3.98D-05. 10 vectors produced by pass 5 Test12= 5.82D-15 1.75D-09 XBig12= 1.12D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 5.82D-15 1.75D-09 XBig12= 1.47D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.132 -2.378 110.737 -0.007 -0.001 45.515 259.092 3.869 259.375 -0.012 0.000 69.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490.800S 2017-06-20T22:55:00.000+02:00 -14.07280 -14.03270 -13.99662 -13.99592 -13.99036 -10.00259 -9.98822 -9.96156 -9.95882 -9.95260 -9.91846 -0.95531 -0.90333 -0.86155 -0.81813 -0.78704 -0.72662 -0.67237 -0.60476 -0.58411 -0.56928 -0.52966 -0.50110 -0.47890 -0.45669 -0.42805 -0.42107 -0.39702 -0.39038 -0.37307 -0.36040 -0.34830 -0.32016 -0.26194 -0.24566 -0.23312 -0.22450 -0.20169 -0.19604 -0.06253 -0.03846 0.00144 0.00809 0.06277 0.08298 0.09708 0.09913 0.11965 0.12782 0.14111 0.15179 0.16942 0.17007 0.18671 0.20138 0.20756 0.23046 0.24103 0.24295 0.24932 0.25697 0.27794 0.29096 0.30662 0.31272 0.32767 0.32984 0.35091 0.35889 0.37967 0.39785 0.40359 0.40491 0.41925 0.42489 0.43664 0.47497 0.49684 0.50016 0.52258 0.55422 0.56902 0.58062 0.60211 0.62612 0.63300 0.65080 0.66666 0.67436 0.72000 0.74683 0.77605 0.78633 0.82425 0.84063 0.87797 0.88128 0.92865 0.94313 0.97538 1.00025 1.04273 1.04414 1.08173 1.10563 1.14332 1.19002 1.25376 1.32806 1.36336 1.41149 1.47238 1.51468 22.35334 22.43108 22.49677 22.56365 22.61281 22.67082 31.44216 31.45680 31.51545 31.53733 31.56609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C C C H H H H H H H -0.441422 -0.027163 0.023276 -0.056750 -0.630391 0.137489 -0.103595 0.196283 0.138361 -0.777692 -0.397514 0.300398 0.235341 0.235235 0.280651 0.243965 0.339564 0.303965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N N C C C C C C -0.141024 -0.027163 0.023276 -0.056750 0.013138 0.137489 -0.103595 0.196283 0.138361 -0.026466 -0.153549 0.00000 -7.95666056e-01 3.15947899e+00 -2.97512079e-04 1.38132211e+02 -2.37763166e+00 1.10737252e+02 -7.30830700e-03 -7.63099130e-04 4.55147164e+01 -0.0007 -0.0002 -0.0002 5.2611 6.2473 13.4794 63.7941 127.0334 145.0692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.7740 127.0311 145.0646 219.1948 271.5190 273.7293 327.7675 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