Gaussian 09 GINC-KIMIK2071 CBGUSER 000264683 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.095 0 1 AuxInfo=1/0/N:9,8,6,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3C3CC3HHHHHHH/rB:;s1;s1s2;s4;s5;s1;s6s7;s5;s2s3;s6;s7;s9;s9;s9;s8;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26554.inp" -scrdir="/scratch/" chk=000264683.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 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 (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 1 2 2 3 4 5 5 6 6 7 7 8 9 9 9 10 3 4 7 4 10 10 5 6 9 8 11 8 12 16 13 14 15 17 1.3615 1.4394 1.3992 1.3654 1.3925 1.3753 1.4374 1.3739 1.4858 1.4317 1.0907 1.3705 1.093 1.0915 1.0966 1.1038 1.1038 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 1 1 1 2 4 4 6 5 5 8 1 1 8 6 6 7 5 5 5 13 13 14 2 2 3 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 4 7 7 10 10 2 5 5 6 9 9 8 11 11 8 12 12 7 16 16 13 14 15 14 15 15 3 17 17 109.7742 127.6105 122.6153 104.8237 104.1795 107.6924 118.5723 133.7353 117.8083 118.1692 124.0225 121.8834 120.3795 117.737 117.1896 117.7585 125.0519 121.9311 118.2623 119.8066 113.2698 111.0021 111.0019 107.7821 107.7819 105.6409 113.5302 122.9475 123.5224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 3 3 7 7 3 3 4 4 10 10 4 4 1 1 1 1 2 2 4 4 9 9 4 4 4 6 6 6 5 5 11 11 1 1 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 7 7 7 7 4 4 10 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 2 5 2 5 8 12 8 12 1 5 3 17 2 17 6 9 6 9 8 11 8 11 13 14 15 13 14 15 7 16 7 16 6 16 6 16 -0.0588 179.9646 0.0503 -179.9771 -179.9717 0.0009 179.9671 -0.0167 -0.0068 -179.9906 -0.0183 -179.985 -0.0192 -179.9675 0.0494 179.9974 0.007 -179.9842 179.9709 -0.0203 -0.009 179.9946 179.9816 -0.0149 -179.9904 58.5974 -58.5786 0.0191 -121.3931 121.4309 0.0031 179.99 179.9996 -0.0135 0.0049 -179.9818 179.9874 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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= 2775 NPrTT= 14427 LenC2= 2695 LenP2D= 10054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.42D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00954 0.01492 0.01566 0.01606 0.01641 0.01903 0.01909 0.01949 0.02005 0.02074 0.02154 0.02256 0.07279 0.07473 0.14336 0.15957 0.16000 0.16000 0.16000 0.16004 0.16421 0.20971 0.22225 0.23697 0.24864 0.25008 0.26730 0.33266 0.33290 0.33997 0.34035 0.34517 0.34693 0.34727 0.35087 0.35857 0.38802 0.40712 0.42021 0.44482 0.46382 0.48512 0.49412 0.49691 0.56026 RFO step: Lambda=-7.29634002D-06. 1 2 3 0.00181953 0.00000645 0.00000000 0.00000844 0.00000511 0.00000511 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 A29 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 2.64311 2.68675 2.60560 2.58959 2.60730 2.59458 2.69906 2.65197 2.85442 2.71336 2.06972 2.62723 2.06054 2.06508 2.08476 2.08837 2.08836 2.05512 1.92449 2.20071 2.15798 1.80388 1.76603 1.89474 2.08399 2.30445 2.03949 2.07833 2.16536 2.12732 2.07830 2.07757 2.04966 2.04071 2.19282 2.10792 2.10110 2.07417 1.94021 1.93129 1.93130 1.90101 1.90102 1.85675 2.03562 2.15027 2.09728 0.00255 -3.14000 -0.00093 3.14065 3.14159 -0.00001 -3.14060 0.00076 -0.00009 3.14127 -0.00115 3.14045 0.00308 3.14099 -0.00355 -3.14158 0.00010 -3.14156 -3.14150 0.00002 -0.00009 -3.14156 3.14157 0.00010 -3.14136 1.02705 -1.02656 0.00017 -2.11461 2.11496 -0.00001 -3.14134 3.14146 0.00013 0.00010 3.14143 -3.14124 0.00009 0.00090 -0.00050 0.00064 0.00052 0.00018 0.00035 0.00039 -0.00082 -0.00039 -0.00004 -0.00013 -0.00053 -0.00003 0.00002 -0.00029 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00008 0.00008 -0.00007 0.00010 -0.00008 -0.00002 0.00007 0.00005 -0.00012 0.00008 0.00001 -0.00009 -0.00011 0.00029 -0.00018 0.00011 -0.00012 0.00001 0.00024 0.00017 0.00016 -0.00021 -0.00021 -0.00019 -0.00013 0.00000 0.00013 -0.00014 -0.00010 0.00004 0.00004 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00009 0.00008 -0.00020 0.00003 0.00021 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00101 -0.00066 -0.00022 0.00029 -0.00019 0.00017 -0.00018 -0.00031 -0.00035 -0.00059 -0.00009 -0.00004 0.00009 -0.00010 -0.00018 -0.00015 -0.00015 -0.00005 0.00018 -0.00026 0.00008 -0.00039 -0.00072 0.00027 -0.00006 -0.00020 0.00008 0.00037 -0.00045 -0.00002 -0.00022 0.00025 -0.00007 0.00036 -0.00029 0.00000 0.00012 -0.00012 0.00000 -0.00033 -0.00033 0.00019 0.00018 0.00032 0.00066 0.00000 -0.00066 0.00037 0.00022 -0.00015 -0.00014 -0.00001 0.00000 0.00015 0.00012 -0.00001 -0.00005 -0.00014 -0.00015 0.00042 -0.00009 -0.00050 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00238 -0.00157 0.00131 0.00109 0.00024 0.00077 0.00094 -0.00146 -0.00092 -0.00013 -0.00035 -0.00086 -0.00014 0.00007 -0.00083 -0.00003 -0.00003 0.00001 0.00014 -0.00014 0.00001 0.00004 -0.00048 0.00036 -0.00005 -0.00032 0.00002 0.00043 -0.00046 0.00011 0.00009 -0.00020 -0.00037 0.00166 -0.00129 0.00027 -0.00037 0.00010 0.00144 0.00106 0.00102 -0.00123 -0.00120 -0.00127 -0.00002 -0.00018 0.00023 -0.00833 -0.00537 0.00247 0.00296 -0.00040 0.00008 -0.00302 -0.00232 0.00031 0.00102 0.00462 0.00405 -0.01101 0.00196 0.01220 -0.00035 -0.00041 -0.00026 0.00021 0.00036 0.00035 -0.00015 0.00019 -0.00031 -0.00009 -0.00022 0.00005 0.00007 -0.00006 0.00021 0.00005 -0.00084 0.00054 -0.00034 -0.00038 0.00049 -0.00115 -0.00028 0.00339 -0.00223 0.00109 0.00138 0.00005 0.00094 0.00076 -0.00176 -0.00126 -0.00072 -0.00044 -0.00090 -0.00005 -0.00003 -0.00101 -0.00018 -0.00018 -0.00004 0.00030 -0.00040 0.00010 -0.00036 -0.00120 0.00062 -0.00011 -0.00051 0.00010 0.00080 -0.00090 0.00009 -0.00013 0.00004 -0.00044 0.00203 -0.00159 0.00027 -0.00025 -0.00002 0.00143 0.00073 0.00069 -0.00105 -0.00102 -0.00094 0.00061 -0.00020 -0.00045 -0.00795 -0.00514 0.00232 0.00282 -0.00041 0.00008 -0.00287 -0.00220 0.00030 0.00097 0.00448 0.00390 -0.01060 0.00187 0.01170 -0.00036 -0.00039 -0.00026 0.00024 0.00038 0.00033 -0.00014 0.00019 -0.00029 -0.00009 -0.00022 0.00006 0.00006 -0.00008 0.00021 0.00005 -0.00080 0.00052 -0.00032 -0.00036 0.00047 -0.00110 -0.00026 2.64650 2.68452 2.60669 2.59097 2.60736 2.59552 2.69982 2.65020 2.85316 2.71264 2.06927 2.62633 2.06049 2.06505 2.08375 2.08818 2.08818 2.05508 1.92480 2.20031 2.15808 1.80352 1.76483 1.89537 2.08388 2.30393 2.03959 2.07913 2.16446 2.12741 2.07817 2.07761 2.04922 2.04273 2.19124 2.10819 2.10084 2.07415 1.94164 1.93202 1.93200 1.89997 1.90000 1.85581 2.03624 2.15008 2.09684 -0.00540 3.13804 0.00139 -3.13972 3.14118 0.00007 3.13971 -0.00145 0.00021 -3.14095 0.00332 -3.13884 -0.00751 -3.14033 0.00815 3.14124 -0.00029 3.14137 -3.14127 0.00040 0.00024 3.14148 -3.14143 -0.00019 -3.14144 1.02682 -1.02650 0.00023 -2.11469 2.11517 0.00004 3.14105 -3.14120 -0.00019 -0.00027 -3.14128 3.14085 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000903 0.000214 0.008814 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.398031e-06 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 1 2 2 3 4 5 5 6 6 7 7 8 9 9 9 10 3 4 7 4 10 10 5 6 9 8 11 8 12 16 13 14 15 17 1.3987 1.4218 1.3788 1.3704 1.3797 1.373 1.4283 1.4034 1.5105 1.4358 1.0952 1.3903 1.0904 1.0928 1.1032 1.1051 1.1051 1.0875 -DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 1 1 1 2 4 4 6 5 5 8 1 1 8 6 6 7 5 5 5 13 13 14 2 2 3 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 4 7 7 10 10 2 5 5 6 9 9 8 11 11 8 12 12 7 16 16 13 14 15 14 15 15 3 17 17 110.2653 126.0913 123.6433 103.3547 101.1861 108.5609 119.4041 132.0351 116.8544 119.0794 124.0663 121.8863 119.0779 119.0358 117.4368 116.9238 125.6395 120.7751 120.3839 118.841 111.1657 110.6549 110.6556 108.9201 108.9205 106.3842 116.6327 123.2016 120.1654 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 7 3 3 7 7 3 3 4 4 10 10 4 4 1 1 1 1 2 2 4 4 9 9 4 4 4 6 6 6 5 5 11 11 1 1 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 7 7 7 7 4 4 10 10 10 10 5 5 5 5 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 10 10 2 5 2 5 8 12 8 12 1 5 3 17 2 17 6 9 6 9 8 11 8 11 13 14 15 13 14 15 7 16 7 16 6 16 6 0.1461 180.0912 -0.0533 -180.0539 179.9999 -0.0006 180.0567 0.0433 -0.0051 -180.0185 -0.066 -180.0654 0.1767 -180.0345 -0.2036 180.0007 0.0057 180.0021 -179.995 0.0014 -0.0053 180.002 -180.0014 0.0058 -179.9865 58.8456 -58.8177 0.0096 -121.1583 121.1784 -0.0004 180.0147 -180.0077 0.0075 0.0056 -180.0094 180.0203 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 0 126.095 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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1.379726 1.372992 2.157528 3.574036 4.488052 3.491973 4.461689 4.397491 0.000000 3.855083 4.684652 5.242976 3.411763 2.159392 1.095248 3.436190 2.188098 2.797255 5.536296 0.000000 2.109896 4.370896 2.701110 3.424109 3.976120 3.480356 1.090392 2.210978 5.484507 3.964123 4.383509 0.000000 4.628194 4.175391 5.764125 3.458391 2.168412 2.698235 4.929146 4.130485 1.103208 5.444109 2.464681 6.014063 0.000000 4.175337 3.073947 5.011583 2.832529 2.163446 3.298722 4.885998 4.524012 1.105116 4.397090 3.569326 5.942069 1.796937 0.000000 4.175238 3.073584 5.011822 2.832349 2.163453 3.298837 4.886026 4.524108 1.105113 4.396158 3.569563 5.942189 1.796938 1.769616 0.000000 3.357545 5.240687 4.605108 3.900333 3.465176 2.200707 2.143077 1.092793 4.772342 5.489074 2.520201 2.553752 4.822751 5.434595 5.434807 0.000000 3.185375 2.174773 2.137390 3.206939 4.598173 5.568805 4.495860 5.532135 5.269015 1.087523 6.607767 4.837650 6.349393 5.158447 5.157602 6.542877 0.000000 2.1667767 1.5410563 0.9056532 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= 114 114 114 114 114 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= 2775 NPrTT= 14427 LenC2= 2694 LenP2D= 10045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.45D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -434.434105833068 -434.412246840095 0.021858992974 -434.568585037609 -0.156338197515 -434.573616991590 -0.005031953980 -434.600873496170 -0.027256504580 -434.603786149248 -0.002912653078 -434.603927280862 -0.000141131615 -434.603935463293 -0.000008182431 -434.603937206900 -0.000001743606 -434.603989841920 -0.000052635021 -434.603989922601 -0.000000080681 -434.603989932090 -0.000000009488 -434.603989967854 -0.000000035765 -434.603989970590 -0.000000002736 -434.603989970717 -0.000000000127 -434.603989970729 -0.000000000012 -434.603989970731 -0.000000000002 -434.603989971 17 4.327122061797e+02 -1.991388093700e+03 6.337509704750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22510886. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16694835e+00 -5.41734955e-01 1.19712314e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.023084660 0.004990370 -0.000080145 -0.002949034 0.005241376 -0.000002124 -0.030106598 -0.007534432 0.000113459 -0.002919081 -0.010659945 0.000089915 -0.018212647 0.012799980 0.000007204 0.008613683 -0.016426928 0.000000623 -0.021489123 0.003829042 -0.000037314 0.014787248 -0.002876001 -0.000012046 0.002099077 0.015666336 -0.000011107 0.027714997 -0.003493965 -0.000100774 0.002570647 0.002243109 0.000002074 -0.001073990 0.002702845 0.000005040 0.004190314 -0.002834739 -0.000000539 -0.001033944 0.000662205 0.001036690 -0.001031718 0.000664381 -0.001032855 -0.001653941 -0.002757618 0.000012819 -0.002590550 -0.002216016 0.000009078 0.030106598 0.009209203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -434.607795722634 -434.607847838639 -0.000052116005 -434.607827517119 0.000020321521 -434.607853436682 -0.000025919564 -434.607854208414 -0.000000771732 -434.607854288602 -0.000000080188 -434.607854295539 -0.000000006937 -434.607854296038 -0.000000000499 -434.607854296165 -0.000000000127 -434.607854296174 -0.000000000010 -434.607854296169 0.000000000005 -434.607854296 11 4.326045394006e+02 -1.989075905551e+03 6.326552743197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22510789. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 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 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 -14.105860 -14.034343 -13.999711 -9.978881 -9.966222 -9.953318 -9.944522 -9.933367 -9.930851 -9.902338 -1.002692 -0.852324 -0.813270 -0.737876 -0.714083 -0.651419 -0.588576 -0.585244 -0.560639 -0.481038 -0.467262 -0.452659 -0.435501 -0.410051 -0.387831 -0.377300 -0.371002 -0.347499 -0.339662 -0.321264 -0.290924 -0.272545 -0.243912 -0.226114 -0.210736 -0.076962 -0.054109 -0.001394 0.068313 0.074702 0.092312 0.100633 0.114094 0.125213 0.134286 0.147343 0.153790 0.167649 0.171695 0.192616 0.203486 0.215007 0.231672 0.231991 0.245189 0.263101 0.266956 0.294839 0.300524 0.309780 0.320470 0.337806 0.338845 0.349874 0.352742 0.359543 0.374907 0.398050 0.407078 0.423374 0.458567 0.467357 0.472638 0.486777 0.544464 0.549784 0.555608 0.571202 0.588813 0.604458 0.607805 0.653499 0.670096 0.705879 0.771527 0.828112 0.854989 0.867262 0.892670 0.917638 0.930251 0.975325 0.995460 1.056318 1.061299 1.102918 1.126883 1.143729 1.217504 1.262352 1.283240 1.363077 1.413431 1.533749 22.295662 22.463956 22.477839 22.571172 22.625854 22.641474 22.722175 31.408490 31.466965 31.555938 22.043710 22.048565 22.046653 15.952874 15.955700 15.953938 15.955710 15.955684 15.955562 15.955985 1.875268 1.942326 1.866214 1.825719 1.750909 1.530110 1.587029 1.679905 1.641349 1.399725 1.713093 1.204683 1.226242 1.316828 1.487336 0.995057 1.258684 1.466830 1.291766 1.185214 1.352349 2.015110 1.419312 1.947969 1.498863 1.594996 1.746117 1.889817 1.879989 1.750796 1.235768 1.456620 1.704989 1.574213 1.347504 1.217351 1.196389 1.426990 0.890237 1.843226 1.333807 1.303465 1.375028 0.977540 1.637412 1.355572 1.582584 1.292399 1.538736 1.701533 2.067806 1.396881 2.186897 2.150769 1.421402 1.391055 2.234710 2.723042 1.509572 2.292910 3.273206 1.538050 2.143998 2.249254 3.078783 2.013593 1.903121 2.087445 2.199697 2.031383 2.610931 2.501826 2.086637 2.219120 2.403916 2.520187 2.468794 2.990133 2.819347 2.530274 3.083321 2.914595 2.868531 2.828626 2.514240 2.693361 2.671478 2.770018 2.678565 2.715348 3.781844 3.767352 3.072902 4.123321 57.408578 57.401690 57.405168 57.404528 57.399114 57.389853 57.386185 80.092681 80.054353 80.066713 4.326045394006D+02 PT272.400S 2018-02-26T15:15:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C H H H H H H H -0.203181 -0.118114 -0.062119 0.105911 0.376741 -0.355519 -0.208891 -0.186702 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31.55594 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 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 -14.10586 -14.03434 -13.99971 -9.97888 -9.96622 -9.95332 -9.94452 -9.93337 -9.93085 -9.90234 -1.00269 -0.85232 -0.81327 -0.73788 -0.71408 -0.65142 -0.58858 -0.58524 -0.56064 -0.48104 -0.46726 -0.45266 -0.43550 -0.41005 -0.38783 -0.37730 -0.37100 -0.34750 -0.33966 -0.32126 -0.29092 -0.27254 -0.24391 -0.22611 -0.21074 -0.07696 -0.05411 -0.00139 0.06831 0.07470 0.09231 0.10063 0.11409 0.12521 0.13429 0.14734 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0.63346 0.65464 0.00069 -2.69328 -1.26574 -0.08166 -1.11304 -1.15351 -1.76340 0.91361 2.95051 1.08685 -0.05107 0.04103 -0.10010 -0.05413 -0.06277 0.02340 0.06559 0.00306 -0.02853 -0.05868 0.00009 -0.00034 -0.00024 -0.00011 -0.00007 -0.00023 -0.00027 -0.00016 -0.00020 -0.00016 0.01643 0.02790 0.01063 0.01879 0.03928 0.02301 0.11580 -0.00308 -0.06743 -0.05453 0.04730 0.12416 0.00029 0.00629 -0.22742 0.00020 -0.02765 -0.05549 -0.02051 -0.00013 0.00012 -0.06467 0.00041 -0.03149 0.00009 0.00009 -0.00014 0.00029 0.00031 -0.07159 0.01468 0.02683 0.07403 -0.04116 0.08351 -0.04991 -0.04007 -0.01624 -0.00007 -0.06240 0.00089 0.05004 -0.00240 0.03805 -0.04430 -0.00009 -0.01274 0.00072 0.07713 0.07854 -0.03381 -0.00145 -0.06822 0.07189 -0.11936 0.00028 -0.07718 0.04259 -0.00003 -0.07978 -0.01943 0.00032 -0.01164 0.05759 -0.01700 0.00189 -0.10929 -0.04675 0.04105 -0.00026 -0.06847 -0.04144 -0.00060 0.01833 0.06498 0.05521 -0.17453 -0.07501 0.07288 -0.05334 0.09588 -0.02463 -0.05205 0.38969 -0.00031 -0.12138 0.33976 1.20176 -0.24824 0.17753 0.31460 0.52216 0.14886 -0.43103 0.02046 0.01715 0.01194 0.00059 0.00158 0.00032 0.00223 0.00837 0.01617 0.01629 -0.00054 0.00124 0.00103 0.00133 -0.00020 -0.00079 0.00168 0.00090 0.00138 0.00076 0.00100 0.01053 0.00880 -0.00618 -0.00143 -0.00102 -0.00905 -0.00145 -0.01663 0.02029 0.01706 0.05885 -0.00011 -0.00171 -0.16687 0.00030 -0.02813 -0.05509 -0.03710 0.00030 0.00017 -0.09733 0.00036 -0.05331 0.00016 0.00040 -0.00053 0.00164 0.00082 -0.30019 -0.09582 0.13324 0.33041 -0.22681 0.32245 -0.21931 -0.46589 -0.02558 -0.00057 -0.36954 -0.02783 0.51394 -0.05472 0.86906 -0.68308 -0.00062 -0.21092 0.01507 1.46303 2.00451 -0.13664 -0.01485 -0.64932 1.03292 -1.53928 0.00096 -0.67942 1.22393 -0.00214 -0.48191 0.10987 0.00572 -0.50746 0.65700 -0.07189 0.01344 -1.07260 -0.92494 0.06180 -0.00563 -0.63713 -0.06706 -0.00041 -0.56912 -1.02764 1.15908 1.47687 0.05456 -0.50479 0.21888 0.22929 0.66442 -1.20824 -1.56827 -0.00253 0.25456 -0.71668 -3.34742 0.49552 -0.36246 -0.96354 -1.36538 -0.42013 1.56146 -0.10170 -0.02280 0.05321 -0.02740 -0.00833 0.00039 -0.01647 -0.02157 -0.05673 -0.08008 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15933 0.83083 0.84882 0.70173 0.95383 1.01988 1.07724 0.09197 0.12569 0.39560 1.15985 0.83022 0.89262 0.76385 0.89061 1.12156 0.89089 -0.07025 0.32080 0.31263 1.16012 0.82999 0.91285 0.84230 0.81517 1.05789 0.93512 0.02452 0.16651 0.31376 1.17438 0.81391 0.77403 0.33844 0.93878 0.78400 0.84708 -0.10171 0.08915 0.21105 1.17440 0.81402 0.75999 0.38434 0.89216 0.92947 0.76068 -0.11192 -0.13999 0.19948 1.17439 0.81412 0.75360 0.53292 0.94148 0.90286 0.76576 0.19805 0.00341 0.25183 1.17435 0.81427 0.76377 0.46180 0.92320 0.87301 0.80535 0.08111 0.11097 0.20788 1.17436 0.81421 0.75213 0.52032 0.91203 0.93424 0.77864 -0.02028 0.07510 0.25169 1.17418 0.81433 0.72424 0.73386 0.92333 0.87601 0.93748 0.20346 0.14829 0.23638 1.17446 0.81413 0.79161 0.45415 0.94650 0.83355 0.78950 0.14235 0.13256 0.22859 0.51422 0.24041 0.50899 0.21287 0.51015 0.27488 0.50484 0.24682 0.50483 0.24681 0.51226 0.25414 0.51178 0.22381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C H H H H H H H -0.204917 -0.112766 -0.058249 0.130899 0.337376 -0.338420 -0.215714 -0.192436 -0.771573 -0.307402 0.245373 0.278138 0.214970 0.248345 0.248361 0.233604 0.264411 0.00000 1.18807225e+00 -5.54850652e-01 -6.58654450e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0198 -1.4103 -0.0017 3.3329 -53.8311 -55.7999 -60.7001 -1.3675 0.0061 0.0011 2.9460 0.9771 -3.9230 -1.3675 0.0061 0.0011 -1.1437 -30.5271 0.0234 10.7219 10.7626 -0.0132 -6.2496 1.8568 0.0056 -0.0008 -844.2760 -657.3475 -69.4834 -66.7026 0.0517 2.5868 -0.0019 0.0152 0.0032 -264.2268 -181.6719 -132.2623 0.0050 0.0122 1.9381 0 -434.6078543 3.3E-9 3.837E-4 2.190244,0.7264455,-2.9166895,-1.0166876,0.004534,0.0007821 C01 [X(C7H7N3)] 1.1880723 -0.5548507 -0.0006587 @ 0.000862678 0.001011672 0.000172750 -0.000186458 0.000392322 -0.000278063 -0.000776770 -0.000298757 -0.000392808 -0.000235538 -0.000825497 0.000006788 0.000872147 -0.000305752 -0.000000949 -0.000277394 0.000722429 0.000009245 0.000575544 -0.000473415 0.000041319 -0.000594020 -0.000016429 0.000010735 0.000022531 -0.000896964 0.000003200 -0.000354019 0.000252430 0.000478620 -0.000128943 -0.000057224 -0.000007387 0.000207728 -0.000081586 -0.000008431 -0.000278491 0.000230137 0.000001752 0.000100417 0.000134964 -0.000066445 0.000097248 0.000132719 0.000065724 0.000058251 0.000019408 -0.000013116 0.000035088 0.000059542 -0.000022931 126.095 AuxInfo=1/0/N:9,8,6,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3C3CC3HHHHHHH/rB:;s1;s1s2;s4;s5;s1;s6s7;s5;s2s3;s6;s7;s9;s9;s9;s8;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000264683 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:9,8,6,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3C3CC3HHHHHHH/rB:;s1;s1s2;s4;s5;s1;s6s7;s5;s2s3;s6;s7;s9;s9;s9;s8;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18721.inp" -scrdir="/scratch/" chk=000264683-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 000264683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 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 (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| 0.001071 0.000398 0.003710 0.001335 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.313324e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.2082698787 114 268 114 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:9,8,6,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3C3CC3HHHHHHH/rB:;s1;s1s2;s4;s5;s1;s6s7;s5;s2s3;s6;s7;s9;s9;s9;s8;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.267074 0.000000 1.398675 2.342458 0.000000 1.421767 1.370350 2.314148 0.000000 2.460774 2.557135 3.651569 1.428283 0.000000 2.760287 3.745825 4.147869 2.412527 1.403361 0.000000 1.378825 3.586324 2.475791 2.468754 2.888513 2.457094 0.000000 2.366546 4.150242 3.697797 2.807558 2.481911 1.435848 1.390268 0.000000 3.837858 3.094778 4.842391 2.533510 1.510493 2.574061 4.398249 3.892401 0.000000 2.141609 1.379726 1.372993 2.157528 3.574035 4.488051 3.491972 4.461689 4.397490 0.000000 3.855082 4.684651 5.242975 3.411763 2.159392 1.095247 3.436189 2.188098 2.797255 5.536295 0.000000 2.109896 4.370896 2.701111 3.424109 3.976120 3.480357 1.090393 2.210978 5.484507 3.964123 4.383508 0.000000 4.628194 4.175391 5.764125 3.458391 2.168412 2.698235 4.929145 4.130485 1.103208 5.444109 2.464682 6.014063 0.000000 4.175338 3.073947 5.011584 2.832530 2.163447 3.298722 4.885998 4.524013 1.105116 4.397090 3.569326 5.942070 1.796936 0.000000 4.175237 3.073584 5.011822 2.832349 2.163453 3.298837 4.886025 4.524109 1.105113 4.396158 3.569563 5.942189 1.796938 1.769616 0.000000 3.357545 5.240687 4.605109 3.900333 3.465177 2.200707 2.143078 1.092793 4.772342 5.489074 2.520201 2.553752 4.822752 5.434596 5.434807 0.000000 3.185375 2.174773 2.137390 3.206939 4.598174 5.568805 4.495860 5.532135 5.269015 1.087523 6.607767 4.837650 6.349393 5.158448 5.157602 6.542878 0.000000 C7H7N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:9,8,6,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17NN2N2C3C3C3C3C3CC3HHHHHHH/rB:;s1;s1s2;s4;s5;s1;s6s7;s5;s2s3;s6;s7;s9;s9;s9;s8;s10;/rC:;;;;;;;;;;;;;;;;; 2.1667769 1.5410566 0.9056533 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= 2775 NPrTT= 14427 LenC2= 2694 LenP2D= 10045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.45D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -434.446632089983 -434.422859274923 0.023772815060 -434.573646186368 -0.150786911445 -434.579681206122 -0.006035019754 -434.604639833510 -0.024958627389 -434.607729480428 -0.003089646917 -434.607882010938 -0.000152530511 -434.607889575994 -0.000007565056 -434.607891784509 -0.000002208515 -434.607865686569 0.000026097940 -434.607865801574 -0.000000115005 -434.607865800627 0.000000000947 -434.607865888555 -0.000000087928 -434.607865892212 -0.000000003657 -434.607865892496 -0.000000000284 -434.607865892529 -0.000000000033 -434.607865892541 -0.000000000012 -434.607865893 17 4.326045264139e+02 -1.989075857474e+03 6.326551952884e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22510977. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22505523. 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= 6555 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= 5.12D-15 1.85D-09 XBig12= 3.00D+02 1.21D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.12D-15 1.85D-09 XBig12= 9.79D+01 2.13D+00. 51 vectors produced by pass 2 Test12= 5.12D-15 1.85D-09 XBig12= 9.79D-01 1.29D-01. 51 vectors produced by pass 3 Test12= 5.12D-15 1.85D-09 XBig12= 1.04D-03 4.40D-03. 38 vectors produced by pass 4 Test12= 5.12D-15 1.85D-09 XBig12= 1.58D-07 4.84D-05. 8 vectors produced by pass 5 Test12= 5.12D-15 1.85D-09 XBig12= 6.82D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 5.12D-15 1.85D-09 XBig12= 7.79D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 252 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.189 -8.046 108.443 -0.005 0.006 42.931 262.580 -21.673 236.929 -0.001 0.024 65.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.900S 2018-02-26T15:17:53.000+01:00 -14.10585 -14.03434 -13.99972 -9.97888 -9.96622 -9.95332 -9.94453 -9.93337 -9.93086 -9.90234 -1.00269 -0.85233 -0.81327 -0.73788 -0.71408 -0.65142 -0.58858 -0.58525 -0.56064 -0.48104 -0.46726 -0.45266 -0.43551 -0.41005 -0.38783 -0.37730 -0.37100 -0.34750 -0.33966 -0.32127 -0.29093 -0.27255 -0.24391 -0.22612 -0.21074 -0.07696 -0.05411 -0.00140 0.06831 0.07470 0.09231 0.10063 0.11409 0.12520 0.13428 0.14734 0.15378 0.16763 0.17170 0.19262 0.20348 0.21497 0.23166 0.23196 0.24517 0.26309 0.26696 0.29480 0.30047 0.30977 0.32045 0.33779 0.33883 0.34987 0.35271 0.35955 0.37489 0.39804 0.40707 0.42334 0.45856 0.46735 0.47265 0.48680 0.54446 0.54979 0.55563 0.57122 0.58880 0.60445 0.60779 0.65350 0.67011 0.70590 0.77156 0.82814 0.85500 0.86726 0.89268 0.91772 0.93025 0.97533 0.99549 1.05628 1.06130 1.10291 1.12688 1.14372 1.21750 1.26236 1.28323 1.36308 1.41342 1.53373 22.29566 22.46395 22.47783 22.57117 22.62585 22.64147 22.72217 31.40850 31.46697 31.55593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C H H H H H H H -0.204626 -0.112734 -0.058257 0.130683 0.337324 -0.338366 -0.215919 -0.192372 -0.771499 -0.307422 0.245374 0.278165 0.214957 0.248328 0.248344 0.233604 0.264417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.204626 -0.112734 -0.058257 0.130683 0.337324 -0.092993 0.062246 0.041233 -0.059870 -0.043005 0.00000 -1.13372158e+00 6.58794797e-01 -6.59378555e-04 1.23188598e+02 -8.04593483e+00 1.08442505e+02 -4.61084761e-03 6.19717473e-03 4.29308819e+01 -7.7039 -6.2203 0.0004 0.0006 0.0009 13.7344 103.9410 171.2323 216.7522 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 103.9038 171.2317 216.7495 251.1402 269.2348 463.9945 497.0054 509.8389 574.1766 600.4911 645.1388 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