Gaussian 09 GINC-KIMIK2035 CBGUSER 000100930 EM64L-G09RevD.01 25-Jul-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 132.14260000000002 0 1 AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.2,8.2/rA:17SN2N2CC3C3C3CC3HHHHHHHH/rB:;;s1;s2s4;s3s5;s2;s1;s3s7;s4;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23635.inp" -scrdir="/scratch/" chk=000100930.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 4 8 5 7 6 9 5 10 11 6 12 9 13 14 15 16 17 1.8197 1.8068 1.3479 1.3477 1.3479 1.348 1.489 1.0958 1.096 1.3776 1.0837 1.3776 1.083 1.0933 1.0932 1.0931 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 1 1 5 5 10 2 2 4 3 3 5 2 2 9 1 1 1 14 14 15 3 3 7 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 8 7 9 5 10 11 10 11 11 4 6 6 5 12 12 9 13 13 14 15 16 15 16 16 7 17 17 98.2204 116.0678 116.0638 112.6008 109.2582 108.4373 110.1495 109.1242 107.105 117.5516 121.9702 120.4782 121.9616 115.4761 122.5622 121.9685 116.1103 121.9212 109.2406 110.4384 110.4358 108.4831 108.4918 109.7011 121.9682 116.1129 121.919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 7 7 5 5 9 9 6 6 1 1 10 10 11 11 2 2 4 4 2 2 13 13 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 8 8 8 5 5 7 7 6 6 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 9 5 10 11 14 15 16 4 6 9 13 5 12 7 17 2 6 2 6 2 6 3 12 3 12 3 17 3 17 179.9956 57.2656 -59.1507 179.9546 60.7186 -60.8002 179.9957 -0.0194 0.023 179.9987 0.0119 179.9586 -0.0083 179.9972 89.9842 -90.0009 -147.7873 32.2276 -30.4754 149.5394 0.0021 -179.9407 179.9866 0.0437 -0.0096 179.9846 -179.984 0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 102 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= 13742 LenC2= 2615 LenP2D= 9178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.91D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00251 0.00282 0.01724 0.02062 0.02382 0.02385 0.02386 0.02416 0.03106 0.05851 0.06390 0.09766 0.10184 0.10261 0.13659 0.14593 0.15892 0.15993 0.16000 0.16040 0.16361 0.18890 0.21950 0.22303 0.23253 0.23678 0.24949 0.25107 0.27183 0.33583 0.34166 0.34217 0.34451 0.34505 0.35126 0.35606 0.35637 0.36135 0.45263 0.51369 0.52891 0.53930 0.55386 0.63763 RFO step: Lambda=-6.27033589D-08. 1 2 0.00072331 0.00000030 0.00000056 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.61006 3.55708 2.59168 2.58193 2.57764 2.58573 2.84459 2.08597 2.08042 2.68972 2.06916 2.67250 2.06927 2.08094 2.08195 2.08297 2.06868 1.70856 2.03687 2.02774 1.91114 1.86697 1.89464 1.94668 1.91271 1.93048 2.04980 2.10794 2.12542 2.13887 2.03502 2.10928 2.13055 2.03434 2.11830 1.85782 1.92733 1.92960 1.91076 1.91051 1.92652 2.12439 2.03741 2.12138 3.06827 0.95621 -1.12736 -3.13474 1.07592 -1.06127 -3.13691 -0.00072 0.00111 -3.13935 -0.00359 3.13316 0.00394 -3.13922 1.82541 -1.31072 -2.39472 0.75233 -0.25099 2.89606 0.00208 -3.13446 3.13804 0.00149 -0.00286 3.14038 3.13755 -0.00240 -0.00004 0.00010 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00026 0.00050 0.00009 -0.00001 -0.00003 0.00006 0.00021 0.00001 -0.00002 0.00010 0.00003 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00028 -0.00005 -0.00004 -0.00015 0.00009 0.00022 -0.00022 -0.00015 0.00021 -0.00006 0.00000 0.00006 0.00003 0.00021 -0.00025 0.00004 0.00014 -0.00018 -0.00037 -0.00016 -0.00019 0.00028 0.00026 0.00018 0.00002 0.00010 -0.00012 -0.00105 -0.00076 -0.00118 -0.00016 -0.00019 -0.00018 -0.00015 -0.00014 -0.00030 -0.00001 -0.00006 -0.00030 -0.00039 -0.00024 0.00006 0.00005 -0.00006 -0.00007 -0.00004 -0.00004 0.00033 0.00058 0.00034 0.00059 0.00059 0.00043 0.00029 0.00014 -0.00011 0.00019 -0.00004 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00008 0.00011 -0.00003 -0.00003 -0.00011 -0.00003 0.00002 0.00001 0.00001 -0.00007 0.00006 0.00002 -0.00006 0.00004 -0.00003 -0.00006 -0.00003 0.00000 0.00005 0.00007 0.00000 -0.00005 0.00005 0.00024 0.00023 0.00026 0.00039 0.00044 0.00041 -0.00024 -0.00022 0.00021 -0.00010 -0.00037 -0.00030 0.00035 -0.00025 0.00014 0.00012 0.00022 0.00019 0.00003 0.00001 0.00032 0.00025 0.00034 0.00027 -0.00029 0.00035 0.00004 0.00067 -0.00037 0.00069 0.00005 -0.00003 -0.00006 0.00002 0.00020 0.00001 -0.00002 0.00006 0.00002 0.00005 0.00001 -0.00002 -0.00005 -0.00005 0.00000 0.00031 -0.00009 -0.00006 -0.00016 0.00017 0.00034 -0.00025 -0.00018 0.00010 -0.00009 0.00002 0.00007 0.00005 0.00014 -0.00019 0.00006 0.00008 -0.00013 -0.00041 -0.00022 -0.00022 0.00028 0.00031 0.00025 0.00002 0.00005 -0.00007 -0.00081 -0.00053 -0.00092 0.00023 0.00025 0.00023 -0.00039 -0.00036 -0.00008 -0.00012 -0.00043 -0.00060 -0.00003 -0.00049 0.00020 0.00017 0.00016 0.00013 0.00000 -0.00003 0.00065 0.00083 0.00068 0.00086 0.00030 0.00078 0.00033 0.00081 3.60968 3.55777 2.59173 2.58190 2.57758 2.58575 2.84479 2.08597 2.08041 2.68978 2.06918 2.67255 2.06928 2.08092 2.08190 2.08292 2.06868 1.70887 2.03678 2.02768 1.91098 1.86714 1.89497 1.94644 1.91253 1.93058 2.04971 2.10797 2.12549 2.13891 2.03516 2.10910 2.13060 2.03442 2.11816 1.85742 1.92711 1.92937 1.91104 1.91082 1.92677 2.12441 2.03747 2.12130 3.06746 0.95568 -1.12828 -3.13451 1.07617 -1.06104 -3.13731 -0.00109 0.00103 -3.13947 -0.00402 3.13255 0.00390 -3.13971 1.82562 -1.31055 -2.39456 0.75246 -0.25100 2.89602 0.00273 -3.13363 3.13872 0.00236 -0.00256 3.14115 3.13788 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000019 0.002210 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.860703e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 4 8 5 7 6 9 5 10 11 6 12 9 13 14 15 16 17 1.9104 1.8823 1.3715 1.3663 1.364 1.3683 1.5053 1.1038 1.1009 1.4233 1.095 1.4142 1.095 1.1012 1.1017 1.1023 1.0947 -DE/DX = 0.0|-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 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 4 5 6 1 1 1 5 5 10 2 2 4 3 3 5 2 2 9 1 1 1 14 14 15 3 3 7 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 8 7 9 5 10 11 10 11 11 4 6 6 5 12 12 9 13 13 14 15 16 15 16 16 7 17 17 97.8932 116.7039 116.181 109.5001 106.9693 108.5547 111.5367 109.5904 110.6082 117.4451 120.7763 121.7778 122.5481 116.5982 120.8531 122.0714 116.559 121.3696 106.4455 110.4277 110.5577 109.4783 109.4643 110.3815 121.7188 116.7352 121.5459 -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 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 8 8 8 4 4 4 7 7 5 5 9 9 6 6 1 1 10 10 11 11 2 2 4 4 2 2 13 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 4 4 4 8 8 8 5 5 7 7 6 6 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 5 10 11 14 15 16 4 6 9 13 5 12 7 17 2 6 2 6 2 6 3 12 3 12 3 17 3 175.799 54.7869 -64.5931 -179.6072 61.6458 -60.8065 -179.7319 -0.0415 0.0637 -179.8715 -0.2057 179.5166 0.2255 -179.8642 104.5885 -75.0986 -137.2075 43.1054 -14.381 165.9319 0.1194 -179.5913 179.7963 0.0855 -0.1637 179.9303 179.7683 -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 0 132.14260000000002 AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.2,8.2/rA:17SN2N2CC3C3C3CC3HHHHHHHH/rB:;;s1;s2s4;s3s5;s2;s1;s3s7;s4;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.486489 0.000000 4.716553 2.804767 0.000000 1.819741 2.427055 3.740419 0.000000 2.758837 1.347897 2.383334 1.488992 0.000000 3.545017 2.383472 1.347852 2.489114 1.377598 0.000000 4.633025 1.347664 2.383473 3.649007 2.286810 2.669844 0.000000 1.806759 4.873915 6.230918 2.741538 4.126461 4.942577 6.146536 0.000000 5.140138 2.383227 1.347951 4.158612 2.669668 2.286965 1.377573 6.721749 0.000000 2.414080 3.281265 3.966564 1.095845 2.131226 2.642305 4.375799 2.866779 4.646269 0.000000 2.402976 2.544770 4.462377 1.096022 2.118415 3.329798 3.863962 2.872479 4.640072 1.763142 0.000000 3.632627 3.373963 2.060990 2.741167 2.163143 1.083700 3.753283 4.830996 3.253087 2.499732 3.711894 0.000000 5.388532 2.067273 3.369113 4.492877 3.256738 3.752714 1.082956 6.863501 2.155955 5.297911 4.521950 4.836216 0.000000 2.400293 5.719487 7.036208 3.730760 5.023234 5.786375 6.954757 1.093254 7.524529 3.894135 3.895294 5.638891 7.635551 0.000000 2.416381 4.860586 6.611510 2.912813 4.327466 5.347223 6.194646 1.093198 6.945507 3.149616 2.615187 5.384044 6.799478 1.774279 0.000000 2.416279 5.282288 6.272768 2.913529 4.327990 4.934853 6.521233 1.093102 6.938926 2.610400 3.167971 4.614578 7.336027 1.774299 1.787636 0.000000 6.173626 3.368874 2.067590 5.241465 3.752584 3.256933 2.155970 7.788732 1.083001 5.704131 5.703969 4.119642 2.522793 8.568048 8.018885 8.007153 0.000000 4.2481698 0.7056542 0.6564193 -9.94916 -9.94902 -9.92839 -9.91583 -7.68104 -5.70467 -5.69934 -5.68901 -0.92981 -0.85297 -0.76684 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-2.30126 -0.02777 0.02291 -0.04698 -0.09889 -0.07008 0.00178 -0.00539 0.01241 -0.01120 0.05781 -0.07400 0.10960 -0.01943 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74102 1.22739 0.97697 1.00933 1.07344 0.85383 1.78853 1.81334 1.79497 0.21242 0.20880 0.21190 0.57462 0.88854 0.65146 0.28056 0.95345 0.49637 1.15978 0.83026 0.89635 0.73832 1.00015 1.11424 0.81218 -0.01665 0.18762 0.24947 1.15979 0.83030 0.89728 0.72918 0.99769 1.12313 0.80021 -0.00833 0.18200 0.25765 1.17419 0.81413 0.71243 0.86271 0.87167 0.97166 0.87005 0.07440 0.32389 0.14598 1.17435 0.81403 0.77259 0.30972 0.91921 0.89793 0.77855 -0.15052 0.00841 0.20263 1.17435 0.81409 0.77143 0.46778 0.88006 0.97615 0.76737 0.13195 0.21439 0.20288 1.17437 0.81417 0.77644 0.43862 0.87857 0.97804 0.76271 0.10106 0.18106 0.20821 1.17418 0.81437 0.72311 0.81016 0.85736 0.95720 0.92949 0.15522 0.25019 0.20708 1.17437 0.81421 0.77522 0.43488 0.96261 0.88675 0.76989 0.15232 0.08479 0.20881 0.51279 0.22823 0.50913 0.19921 0.52008 0.21524 0.51963 0.22857 0.50794 0.22824 0.51085 0.22797 0.51154 0.23193 0.51943 0.22774 -1.0434 -0.1773 -1.6563 1.9656 -49.4993 -64.6805 -62.0667 -6.7550 4.5331 -1.5294 9.2495 -5.9316 -3.3179 -6.7550 4.5331 -1.5294 46.6908 -1.4387 -15.1332 21.5515 -19.4054 -4.2507 24.4373 -0.3350 -7.6521 -2.0817 -1689.6772 -301.9945 -162.7248 -34.0839 31.0475 -22.0093 -6.0449 29.2897 1.8756 -391.9502 -353.6527 -79.2907 -2.8295 18.8794 3.2448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.2,8.2/rA:17SN2N2CC3C3C3CC3HHHHHHHH/rB:;;s1;s2s4;s3s5;s2;s1;s3s7;s4;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.678232 0.000000 4.660166 2.859097 0.000000 1.910360 2.459636 3.821544 0.000000 2.799146 1.371459 2.444487 1.505293 0.000000 3.457324 2.429910 1.364029 2.558990 1.423336 0.000000 4.785364 1.366296 2.430448 3.703196 2.330617 2.713750 0.000000 1.882325 5.100252 6.282971 2.860114 4.231169 4.969202 6.356981 0.000000 5.193480 2.432852 1.368310 4.238932 2.733654 2.319441 1.414228 6.863246 0.000000 2.469587 3.291597 4.113341 1.103845 2.168946 2.789304 4.425720 2.919938 4.756805 0.000000 2.489972 2.528666 4.578362 1.100912 2.142244 3.443800 3.886519 3.040074 4.725856 1.812719 0.000000 3.418714 3.421285 2.096880 2.798287 2.196203 1.094952 3.808688 4.744362 3.303398 2.682968 3.837632 0.000000 5.610982 2.098498 3.422710 4.556987 3.312434 3.808759 1.095011 7.135308 2.193480 5.339450 4.535632 4.903699 0.000000 2.435033 5.950663 7.006885 3.837570 5.099588 5.737686 7.155522 1.101187 7.616109 3.944929 4.051996 5.449010 7.920796 0.000000 2.490895 5.104834 6.736712 3.031132 4.464612 5.443799 6.436213 1.101722 7.142585 3.205674 2.798526 5.388974 7.094866 1.798747 0.000000 2.493042 5.455096 6.335551 3.024948 4.417989 4.979246 6.687643 1.102259 7.063927 2.665286 3.345668 4.573667 7.544791 1.799030 1.809594 0.000000 6.230882 3.424661 2.101986 5.333628 3.828354 3.303352 2.195072 7.936403 1.094699 5.830534 5.799319 4.187929 2.556971 8.660626 8.225232 8.139622 0.000000 4.0039495 0.6831518 0.6330820 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= 112 112 112 112 112 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 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 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= 13742 LenC2= 2607 LenP2D= 9080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.08D-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= 111 111 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -740.309316131921 -740.346949522481 -0.037633390560 -740.417981894885 -0.071032372404 -740.421458891256 -0.003476996372 -740.423909214525 -0.002450323268 -740.424124184811 -0.000214970287 -740.424126975116 -0.000002790304 -740.424130310032 -0.000003334917 -740.424161814383 -0.000031504351 -740.424161927144 -0.000000112761 -740.424161822412 0.000000104732 -740.424161994719 -0.000000172307 -740.424162000350 -0.000000005630 -740.424162000383 -0.000000000034 -740.424162000405 -0.000000000021 -740.424162000402 0.000000000003 -740.424162000 16 7.384616664516e+02 -2.714712762988e+03 7.497735523539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22498506. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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. -4.10498348e-01 -6.97573962e-02 -6.51640832e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008903786 0.001458908 0.039305863 -0.005169903 -0.016814282 -0.001054088 0.009396650 0.016535071 0.001507964 0.002756077 -0.003568128 -0.025602540 -0.027839077 -0.011522611 -0.004147665 0.011122880 0.026870283 0.002590162 -0.002974558 -0.025241475 -0.000260560 -0.016290115 0.000024281 -0.010186360 0.021347795 0.013728336 0.005219500 -0.001424855 0.006832472 -0.002274265 0.000151937 -0.005782431 -0.002025945 -0.005934689 0.005485663 -0.001297665 0.004962889 -0.006921180 0.001074619 -0.002212642 0.000117547 0.004822850 -0.002378142 -0.004904860 -0.004622428 -0.002619635 0.004920565 -0.004980616 0.008201600 -0.001218160 0.001931176 0.039305863 0.011615154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.434352825512 -740.434389456970 -0.000036631459 -740.434389085248 0.000000371722 -740.434389834170 -0.000000748922 -740.434389852590 -0.000000018420 -740.434389863809 -0.000000011218 -740.434389863908 -0.000000000099 -740.434389863994 -0.000000000086 -740.434389864006 -0.000000000012 -740.434389864 9 7.377356872767e+02 -2.694161929508e+03 7.399951171693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22497453. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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 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 -88.082904 -14.025519 -14.025154 -9.969370 -9.956083 -9.955020 -9.954865 -9.937622 -9.922893 -7.683266 -5.707055 -5.702356 -5.691432 -0.913291 -0.843939 -0.750116 -0.709880 -0.655504 -0.607652 -0.588404 -0.547322 -0.481235 -0.468585 -0.439215 -0.406184 -0.399904 -0.392854 -0.380454 -0.369742 -0.361543 -0.336350 -0.303007 -0.285158 -0.254356 -0.252857 -0.204320 -0.192053 -0.094565 -0.075990 -0.004218 0.020946 0.063977 0.085489 0.109831 0.115004 0.129995 0.138348 0.142034 0.154242 0.157334 0.162683 0.195601 0.203574 0.232202 0.249254 0.252659 0.253674 0.266740 0.276171 0.287085 0.305066 0.313338 0.327431 0.334216 0.348910 0.352920 0.375867 0.392146 0.407301 0.419587 0.427728 0.453366 0.474835 0.512928 0.535281 0.555742 0.584397 0.605592 0.623511 0.651178 0.660156 0.683320 0.700323 0.756904 0.777164 0.834738 0.863926 0.877431 0.917118 0.961902 0.984161 1.033571 1.046490 1.079971 1.090383 1.123429 1.175606 1.263326 1.309458 1.326350 1.521107 5.138814 5.146424 5.217406 7.344863 22.346185 22.381656 22.537627 22.587061 22.593646 22.639844 31.450917 31.527363 191.575509 121.096449 22.046691 22.046248 15.955695 15.955516 15.954625 15.955470 15.956069 15.956957 18.393516 17.453437 17.460621 17.475017 1.789616 2.103424 1.656524 1.785432 1.560624 1.684736 1.791841 1.882699 1.520479 1.173433 1.309484 1.194297 1.173651 1.044511 1.145930 1.124694 1.403236 1.525152 1.563183 1.741182 1.508484 1.755014 1.881016 1.842890 1.881144 1.558237 1.815432 2.136432 1.873273 1.214660 1.508587 1.179266 1.341820 1.194941 1.410806 1.223402 1.063539 1.374958 1.714887 1.193427 1.417839 1.177773 1.330825 1.384616 1.184978 1.350928 1.509935 1.592431 1.520924 1.728029 1.485783 1.680105 1.837693 2.105032 1.801131 2.339351 2.225216 2.098043 2.277690 2.137420 3.143532 2.614399 2.223822 2.828608 2.792905 2.305940 2.173605 2.063812 2.335968 2.497142 2.464968 2.731685 2.709199 2.773488 2.679078 2.776590 2.627905 3.065946 2.652684 2.601508 2.639525 2.697460 2.629806 2.868047 2.751840 3.739725 2.738392 3.893701 13.864732 13.858545 13.876672 29.691256 57.406330 57.411933 57.393111 57.402762 57.391081 57.381457 80.071857 80.067003 495.105930 7.377356872767D+02 PT512.100S 2017-07-25T02:30:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N C C C C C C H H H H H H H H 0.243055 0.028258 0.031107 -0.821112 0.273106 -0.400445 -0.313250 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31.52736 191.57551 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|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 -88.08290 -14.02552 -14.02515 -9.96937 -9.95608 -9.95502 -9.95487 -9.93762 -9.92289 -7.68327 -5.70705 -5.70236 -5.69143 -0.91329 -0.84394 -0.75012 -0.70988 -0.65550 -0.60765 -0.58840 -0.54732 -0.48123 -0.46858 -0.43922 -0.40618 -0.39990 -0.39285 -0.38045 -0.36974 -0.36154 -0.33635 -0.30301 -0.28516 -0.25436 -0.25286 -0.20432 -0.19205 -0.09456 -0.07599 -0.00422 0.02095 0.06398 0.08549 0.10983 0.11500 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-1.84864 -0.57797 0.52050 3.07060 -0.45783 2.10554 -2.16788 0.04818 0.00608 -0.08621 -0.12249 -0.07864 0.00498 -0.00295 -0.02057 -0.00163 -0.06268 -0.07176 0.11274 -0.02341 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74107 1.22732 0.97799 1.00883 1.07779 0.87311 1.78788 1.81278 1.79361 0.21284 0.20924 0.21246 0.56051 0.87681 0.62793 0.33240 0.96724 0.52732 1.15984 0.83024 0.89738 0.75678 0.97320 1.10778 0.81901 -0.01178 0.21429 0.26416 1.15985 0.83026 0.89897 0.75082 0.97117 1.11620 0.80865 -0.01592 0.20133 0.26757 1.17430 0.81415 0.71418 0.85402 0.84938 0.96770 0.84008 0.07880 0.31610 0.15186 1.17444 0.81409 0.77163 0.34890 0.90046 0.87949 0.77128 -0.13485 0.00832 0.20586 1.17442 0.81414 0.77029 0.49797 0.86995 0.95725 0.75733 0.11120 0.20415 0.20489 1.17444 0.81422 0.77571 0.46283 0.86676 0.95929 0.75657 0.10157 0.17232 0.21200 1.17427 0.81440 0.72238 0.81485 0.82256 0.94958 0.92083 0.16428 0.25048 0.20882 1.17444 0.81425 0.77485 0.45887 0.94458 0.87184 0.76574 0.13922 0.08339 0.21762 0.50767 0.23396 0.50623 0.20378 0.51417 0.22701 0.51390 0.24152 0.50547 0.23598 0.50737 0.23226 0.50765 0.23781 0.51376 0.23978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N C C C C C C H H H H H H H H 0.172881 -0.010911 0.011105 -0.760580 0.260382 -0.361598 -0.295703 -0.842456 -0.244805 0.258371 0.289990 0.258815 0.244586 0.258546 0.260371 0.254542 0.246465 0.00000 -4.46392722e-01 -1.08003571e-01 -6.53594948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1346 -0.2745 -1.6613 2.0304 -48.2703 -65.2218 -62.4426 -6.5114 4.2959 -1.8709 10.3746 -6.5769 -3.7977 -6.5114 4.2959 -1.8709 47.7280 -5.5927 -14.4323 19.9813 -18.9168 -5.1918 22.1345 -0.4609 -7.5615 -3.2165 -1728.2307 -316.3738 -172.3411 -22.9649 28.8391 -0.6897 -24.0508 23.8135 -16.8583 -399.9842 -364.4209 -84.1100 -6.5094 14.3420 7.1118 0 -740.4343899 9.394E-9 3.682E-5 7.7132939,-4.8897659,-2.823528,-4.8410465,3.1939132,-1.3909708 C01 [X(C6H8N2S1)] -0.4463927 -0.1080036 -0.6535949 @ 0.000120893 0.000003193 0.000006243 0.000006607 -0.000025867 0.000016314 -0.000013434 0.000002309 -0.000022205 -0.000079955 -0.000018170 0.000016243 0.000023598 0.000024423 0.000003705 0.000051348 0.000002447 -0.000008317 -0.000034608 -0.000005296 -0.000003602 -0.000168937 0.000009196 -0.000083171 -0.000004575 0.000005874 0.000028496 0.000015962 -0.000001219 -0.000001443 0.000014996 -0.000001979 0.000004140 -0.000012122 -0.000006783 0.000003453 0.000001605 -0.000001268 0.000019393 0.000026836 0.000011755 0.000017305 0.000022200 0.000007333 0.000018191 0.000025352 -0.000002114 0.000006800 0.000004234 -0.000003834 -0.000021546 132.14260000000002 AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.2,8.2/rA:17SN2N2CC3C3C3CC3HHHHHHHH/rB:;;s1;s2s4;s3s5;s2;s1;s3s7;s4;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000100930 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.14260000000002 0 1 AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.2,8.2/rA:17SN2N2CC3C3C3CC3HHHHHHHH/rB:;;s1;s2s4;s3s5;s2;s1;s3s7;s4;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13730.inp" -scrdir="/scratch/" chk=000100930-Freq.chk nprocshared=4 mem=3GB #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 000100930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000040 0.027342 0.009109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.557223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.9967315927 114 260 114 37 37 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 0 132.14260000000002 AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.2,8.2/rA:17SN2N2CC3C3C3CC3HHHHHHHH/rB:;;s1;s2s4;s3s5;s2;s1;s3s7;s4;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.678233 0.000000 4.660165 2.859097 0.000000 1.910360 2.459636 3.821544 0.000000 2.799146 1.371459 2.444487 1.505293 0.000000 3.457325 2.429910 1.364028 2.558990 1.423337 0.000000 4.785364 1.366296 2.430448 3.703196 2.330618 2.713750 0.000000 1.882325 5.100252 6.282971 2.860114 4.231169 4.969203 6.356981 0.000000 5.193480 2.432851 1.368311 4.238933 2.733655 2.319441 1.414227 6.863247 0.000000 2.469587 3.291596 4.113340 1.103844 2.168945 2.789304 4.425720 2.919937 4.756805 0.000000 2.489972 2.528667 4.578362 1.100912 2.142244 3.443800 3.886520 3.040074 4.725856 1.812718 0.000000 3.418714 3.421284 2.096880 2.798287 2.196203 1.094952 3.808688 4.744362 3.303399 2.682968 3.837632 0.000000 5.610983 2.098498 3.422711 4.556988 3.312434 3.808759 1.095012 7.135309 2.193479 5.339450 4.535633 4.903699 0.000000 2.435033 5.950663 7.006884 3.837569 5.099587 5.737687 7.155522 1.101187 7.616109 3.944929 4.051996 5.449009 7.920796 0.000000 2.490895 5.104834 6.736712 3.031132 4.464611 5.443799 6.436213 1.101722 7.142585 3.205674 2.798526 5.388973 7.094867 1.798747 0.000000 2.493042 5.455097 6.335550 3.024948 4.417989 4.979246 6.687643 1.102258 7.063927 2.665286 3.345668 4.573667 7.544791 1.799029 1.809593 0.000000 6.230883 3.424661 2.101987 5.333629 3.828354 3.303352 2.195072 7.936404 1.094699 5.830534 5.799320 4.187930 2.556971 8.660627 8.225232 8.139622 0.000000 C6H8N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.14260000000002 AuxInfo=1/0/N:8,9,7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.2,8.2/rA:17SN2N2CC3C3C3CC3HHHHHHHH/rB:;;s1;s2s4;s3s5;s2;s1;s3s7;s4;s4;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 4.0039494 0.6831518 0.6330820 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= 13742 LenC2= 2607 LenP2D= 9080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.08D-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= 111 111 111 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -740.325953675510 -740.354173354353 -0.028219678843 -740.425467464580 -0.071294110227 -740.430253294831 -0.004785830251 -740.433908750570 -0.003655455739 -740.434383572222 -0.000474821652 -740.434390204867 -0.000006632645 -740.434397931352 -0.000007726486 -740.434407162811 -0.000009231459 -740.434406970625 0.000000192186 -740.434407217617 -0.000000246992 -740.434407306934 -0.000000089317 -740.434407316218 -0.000000009284 -740.434407316450 -0.000000000232 -740.434407316474 -0.000000000024 -740.434407316476 -0.000000000002 -740.434407316 16 7.377356002322e+02 -2.694161795787e+03 7.399950566457e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22497641. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22488034. 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= 5.28D-15 1.85D-09 XBig12= 2.48D+02 7.10D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 5.69D+01 1.85D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 3.16D-01 7.36D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 1.20D-04 1.32D-03. 35 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 1.99D-08 1.69D-05. 4 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.18D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 4.21D-16 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 245 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.236 3.669 79.771 -8.038 -0.714 59.267 237.524 5.934 167.754 -20.068 -1.624 103.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT327.700S 2017-07-25T02:31:39.000+02:00 -88.08290 -14.02553 -14.02516 -9.96938 -9.95609 -9.95502 -9.95487 -9.93762 -9.92289 -7.68326 -5.70705 -5.70235 -5.69142 -0.91330 -0.84394 -0.75011 -0.70988 -0.65550 -0.60765 -0.58840 -0.54732 -0.48124 -0.46859 -0.43922 -0.40619 -0.39990 -0.39285 -0.38046 -0.36974 -0.36155 -0.33635 -0.30301 -0.28516 -0.25435 -0.25286 -0.20433 -0.19205 -0.09457 -0.07599 -0.00421 0.02095 0.06398 0.08548 0.10982 0.11498 0.12999 0.13834 0.14202 0.15424 0.15733 0.16268 0.19560 0.20358 0.23220 0.24923 0.25260 0.25364 0.26674 0.27612 0.28707 0.30508 0.31334 0.32743 0.33418 0.34891 0.35294 0.37582 0.39209 0.40727 0.41956 0.42769 0.45338 0.47484 0.51293 0.53528 0.55574 0.58439 0.60560 0.62350 0.65118 0.66014 0.68327 0.70027 0.75692 0.77717 0.83473 0.86392 0.87740 0.91712 0.96188 0.98413 1.03357 1.04648 1.07997 1.09034 1.12342 1.17561 1.26330 1.30939 1.32635 1.52115 5.13879 5.14641 5.21737 7.34486 22.34618 22.38165 22.53764 22.58705 22.59364 22.63984 31.45091 31.52736 191.57551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N N C C C C C C H H H H H H H H 0.172885 -0.010782 0.011163 -0.760500 0.260230 -0.361641 -0.295708 -0.842502 -0.244832 0.258346 0.289984 0.258827 0.244577 0.258558 0.260376 0.254553 0.246467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N N C C C C C C 0.172885 -0.010782 0.011163 -0.212170 0.260230 -0.102814 -0.051131 -0.069015 0.001635 0.00000 -4.29484637e-01 2.53687412e-01 6.23906458e-01 1.41235529e+02 3.66935649e+00 7.97713137e+01 -8.03753631e+00 -7.14352651e-01 5.92668305e+01 -0.0026 -0.0008 0.0009 3.5200 6.7676 12.3588 35.5840 41.4174 85.3511 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 35.3119 41.3667 85.3400 155.6066 190.3057 222.8109 328.1825 395.4596 471.4783 579.9220 628.9900 661.7736 678.0529 769.9155 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