Gaussian 09 GINC-KIMIK2075 CBGUSER 000137144 EM64L-G09RevD.01 12-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 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s6;s5s7;s1s3s6;s2s3s7;s8;s9s12;s3;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31068.inp" -scrdir="/scratch/" chk=000137144.chk nprocshared=4 mem=3GB #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 000137144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 0 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 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 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 12 12 13 10 11 10 11 14 8 17 18 9 19 20 7 8 10 9 11 12 13 13 15 16 1.2161 1.2163 1.375 1.375 1.0139 1.4032 1.0113 1.0112 1.4033 1.0111 1.0114 1.3884 1.3794 1.4628 1.3793 1.4626 1.3979 1.3979 1.4103 1.0879 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 10 10 11 8 8 17 9 9 19 7 7 8 6 6 9 4 4 6 5 5 7 1 1 3 2 2 3 8 8 13 9 9 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 14 14 17 18 18 19 20 20 8 10 10 9 11 11 6 12 12 7 13 13 3 6 6 3 7 7 13 15 15 12 16 16 112.9111 123.5464 123.5425 120.0988 120.2477 119.6533 120.2555 120.0988 119.6456 121.9736 107.9952 130.0311 121.9636 107.989 130.0474 122.4678 120.4777 117.0545 122.4535 120.4791 117.0675 128.9251 125.5283 105.5466 128.9128 125.5291 105.5581 120.9758 120.3434 118.6808 120.9651 120.3426 118.6923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 11 11 14 14 10 10 14 14 17 17 18 18 19 19 20 20 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 4 4 6 6 5 5 7 7 8 8 15 15 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 1 6 1 6 2 7 2 7 6 12 6 12 7 13 7 13 9 11 9 11 4 12 4 12 1 3 1 3 5 13 5 13 2 3 2 3 13 15 13 15 12 16 12 16 9 16 9 16 179.983 0.0059 -0.0125 -179.9896 -179.9825 -0.0231 0.013 179.9724 179.9331 -0.0904 0.0952 -179.9284 -0.0527 179.9565 -179.9568 0.0524 -0.0294 -179.973 179.9147 -0.0288 179.9953 0.0181 0.0647 -179.9125 -179.9631 0.015 -0.025 179.9531 -179.9763 0.0148 -0.0464 179.9447 179.993 0.0318 0.0555 -179.9056 -179.9719 0.0079 0.0058 179.9856 -179.9997 -0.0098 0.009 179.9989 -0.0196 179.9904 -179.9997 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4046 LenP2D= 14524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.77D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01554 0.01607 0.01649 0.01649 0.01649 0.01649 0.01717 0.01903 0.02001 0.02005 0.02015 0.02023 0.02023 0.02032 0.02063 0.02163 0.02264 0.14922 0.16000 0.16000 0.16000 0.16000 0.16005 0.16041 0.21713 0.22464 0.24549 0.24949 0.25000 0.25000 0.25000 0.25000 0.25131 0.31294 0.34615 0.35056 0.35070 0.39802 0.42983 0.43360 0.44429 0.45086 0.45322 0.45693 0.45748 0.45761 0.45779 0.45806 0.48121 0.48781 0.48847 0.50032 0.85383 0.97099 RFO step: Lambda=-2.58266963D-06. 1 2 0.00077465 0.00000040 0.00000045 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A31 A32 A33 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.39704 2.39705 2.69404 2.69402 1.92834 2.61502 1.91946 1.93207 2.61502 1.93207 1.91946 2.68278 2.66502 2.78603 2.66502 2.78603 2.72481 2.72481 2.64994 2.07313 2.07313 1.95685 2.16318 2.16316 2.12087 2.06645 2.09587 2.06644 2.12088 2.09587 2.13787 1.89732 2.24800 2.13787 1.89732 2.24800 2.11998 2.14893 2.01427 2.11997 2.14894 2.01427 2.19821 2.24833 1.83664 2.19821 2.24833 1.83665 2.13105 2.07763 2.07451 2.13105 2.07763 2.07451 3.14142 0.00004 -0.00017 -3.14154 -3.14131 -0.00019 0.00027 3.14140 3.14123 -0.00036 0.00037 -3.14122 0.00000 3.14159 -3.14139 0.00020 -0.00006 3.14152 3.14137 -0.00025 -3.14152 0.00007 0.00028 -3.14131 -3.14124 0.00013 0.00017 3.14154 3.14159 0.00000 0.00002 -3.14157 3.14137 0.00027 -0.00024 -3.14135 3.14155 0.00003 -0.00004 -3.14157 -3.14156 -0.00004 0.00003 3.14154 -0.00001 -3.14153 3.14151 0.00000 0.00025 0.00024 -0.00030 -0.00030 -0.00014 -0.00008 -0.00002 0.00004 -0.00008 0.00004 -0.00002 -0.00014 -0.00024 -0.00051 -0.00024 -0.00051 -0.00018 -0.00018 0.00002 -0.00005 -0.00006 -0.00019 0.00010 0.00010 0.00005 -0.00006 0.00001 -0.00006 0.00005 0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00016 -0.00032 0.00016 0.00016 -0.00032 0.00016 -0.00006 0.00001 0.00004 -0.00006 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 0.00054 0.00027 0.00027 -0.00013 -0.00028 -0.00004 0.00020 -0.00028 0.00020 -0.00004 -0.00022 0.00000 -0.00122 0.00000 -0.00122 0.00028 0.00028 -0.00037 -0.00001 -0.00001 -0.00077 0.00038 0.00039 0.00052 -0.00036 -0.00015 -0.00036 0.00052 -0.00015 0.00019 0.00006 -0.00025 0.00019 0.00006 -0.00025 -0.00001 0.00036 -0.00034 -0.00001 0.00036 -0.00034 -0.00012 -0.00021 0.00033 -0.00012 -0.00021 0.00032 0.00015 -0.00035 0.00020 0.00015 -0.00035 0.00020 -0.00004 0.00000 -0.00003 0.00001 0.00005 -0.00004 0.00004 -0.00005 0.00004 0.00006 0.00008 0.00010 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00007 -0.00002 -0.00007 0.00006 0.00004 0.00005 0.00003 0.00009 0.00004 0.00009 0.00004 -0.00003 -0.00001 0.00003 0.00004 -0.00003 0.00006 -0.00008 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00004 -0.00074 -0.00074 -0.00023 -0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00007 -0.00046 -0.00049 -0.00047 -0.00049 -0.00053 -0.00053 0.00035 -0.00013 -0.00013 -0.00035 0.00017 0.00018 -0.00001 -0.00021 0.00022 -0.00021 -0.00001 0.00022 -0.00023 -0.00026 0.00049 -0.00023 -0.00026 0.00049 0.00006 -0.00059 0.00053 0.00006 -0.00059 0.00053 0.00069 -0.00113 0.00043 0.00069 -0.00112 0.00043 -0.00030 0.00024 0.00006 -0.00030 0.00024 0.00006 0.00039 -0.00039 0.00039 -0.00039 -0.00069 0.00074 -0.00068 0.00075 0.00020 0.00009 -0.00076 -0.00087 -0.00001 0.00009 -0.00015 -0.00005 0.00017 0.00034 0.00044 0.00060 -0.00032 -0.00022 -0.00064 -0.00054 -0.00096 -0.00015 -0.00067 0.00014 0.00008 -0.00001 -0.00012 -0.00021 0.00067 -0.00081 0.00085 -0.00064 0.00022 0.00006 0.00012 -0.00004 -0.00019 0.00001 -0.00009 0.00010 0.00004 -0.00016 0.00020 0.00000 0.00050 0.00050 -0.00047 -0.00047 -0.00035 -0.00030 -0.00003 0.00017 -0.00030 0.00017 -0.00003 -0.00030 -0.00045 -0.00171 -0.00046 -0.00171 -0.00025 -0.00025 -0.00001 -0.00014 -0.00015 -0.00111 0.00055 0.00056 0.00051 -0.00058 0.00007 -0.00057 0.00050 0.00007 -0.00004 -0.00020 0.00024 -0.00004 -0.00020 0.00024 0.00005 -0.00023 0.00018 0.00004 -0.00023 0.00019 0.00057 -0.00133 0.00076 0.00057 -0.00133 0.00075 -0.00015 -0.00011 0.00025 -0.00015 -0.00011 0.00025 0.00035 -0.00039 0.00036 -0.00038 -0.00063 0.00071 -0.00064 0.00070 0.00024 0.00015 -0.00068 -0.00077 -0.00002 0.00007 -0.00017 -0.00009 0.00015 0.00027 0.00042 0.00054 -0.00026 -0.00018 -0.00059 -0.00051 -0.00087 -0.00010 -0.00058 0.00018 0.00006 -0.00002 -0.00008 -0.00016 0.00064 -0.00075 0.00077 -0.00063 0.00018 0.00003 0.00010 -0.00005 -0.00014 0.00002 -0.00006 0.00010 0.00003 -0.00014 0.00017 0.00001 2.39755 2.39755 2.69356 2.69356 1.92799 2.61472 1.91943 1.93224 2.61472 1.93224 1.91943 2.68248 2.66456 2.78432 2.66456 2.78431 2.72457 2.72457 2.64993 2.07299 2.07299 1.95573 2.16373 2.16372 2.12138 2.06587 2.09594 2.06587 2.12138 2.09594 2.13783 1.89712 2.24824 2.13783 1.89712 2.24824 2.12002 2.14871 2.01446 2.12002 2.14871 2.01446 2.19878 2.24700 1.83740 2.19878 2.24700 1.83740 2.13090 2.07752 2.07477 2.13090 2.07752 2.07476 -3.14142 -0.00035 0.00019 3.14126 3.14124 0.00052 -0.00037 -3.14109 3.14147 -0.00021 -0.00031 3.14120 -0.00001 -3.14153 -3.14156 0.00011 0.00010 -3.14140 -3.14140 0.00029 3.14140 -0.00011 -0.00031 3.14137 3.14108 0.00002 -0.00041 -3.14147 -3.14154 -0.00002 -0.00006 3.14145 -3.14117 -0.00049 0.00052 3.14121 -3.14146 0.00006 0.00006 3.14157 3.14148 -0.00002 -0.00003 -3.14154 0.00002 3.14152 -3.14150 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000121 0.003503 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.374703e-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 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 12 12 13 10 11 10 11 14 8 17 18 9 19 20 7 8 10 9 11 12 13 13 15 16 1.2685 1.2685 1.4256 1.4256 1.0204 1.3838 1.0157 1.0224 1.3838 1.0224 1.0157 1.4197 1.4103 1.4743 1.4103 1.4743 1.4419 1.4419 1.4023 1.0971 1.0971 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A31 A32 A33 10 10 11 8 8 17 9 9 19 7 7 8 6 6 9 4 4 6 5 5 7 1 1 3 2 2 3 8 8 13 9 9 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 14 14 17 18 18 19 20 20 8 10 10 9 11 11 6 12 12 7 13 13 3 6 6 3 7 7 13 15 15 12 16 16 112.119 123.941 123.94 121.5168 118.3988 120.0844 118.3983 121.5172 120.0845 122.4907 108.7086 128.8008 122.4907 108.7085 128.8009 121.4657 123.1248 115.4094 121.4656 123.1252 115.4092 125.9481 128.8201 105.2318 125.9481 128.8197 105.2322 122.0999 119.0392 118.8608 122.1002 119.0392 118.8606 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 14 14 10 10 14 14 17 17 18 18 19 19 20 20 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 4 4 6 6 5 5 7 7 8 8 15 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 1 6 1 6 2 7 2 7 6 12 6 12 7 13 7 13 9 11 9 11 4 12 4 12 1 3 1 3 5 13 5 13 2 3 2 3 13 15 13 15 12 16 12 16 9 16 9 -180.0101 0.0025 -0.0098 180.0029 180.0161 -0.0109 0.0157 -180.0112 179.9791 -0.0208 0.0213 180.0213 0.0003 -180.0001 -179.9884 0.0113 -0.0033 -180.0044 -180.013 -0.0141 180.0043 0.0042 0.0161 180.0161 180.0205 0.0073 0.0099 -180.0032 -180.0002 0.0002 0.0012 180.0015 -180.0128 0.0152 -0.014 180.014 -180.0024 0.0014 -0.0023 180.0015 180.0021 -0.0024 0.0017 -180.0028 -0.0006 180.0039 -180.0045 -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|-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 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s6;s5s7;s1s3s6;s2s3s7;s8;s9s12;s3;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.611300 0.000000 2.338936 2.338989 0.000000 2.985826 5.915702 4.371114 0.000000 5.915394 2.985761 4.370917 5.655400 0.000000 2.384504 3.476816 2.260179 2.439299 3.714864 0.000000 3.476819 2.384534 2.260219 3.715177 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13241 0.85926 0.96807 0.84314 1.08293 1.31096 1.02160 0.22350 0.42053 0.36659 1.13241 0.85926 0.96808 0.84322 1.08277 1.31098 1.02158 0.22354 0.42066 0.36665 1.15909 0.83108 0.83257 0.69148 0.99420 1.00738 1.16250 0.02821 0.20715 0.46673 1.15902 0.83141 0.81136 0.76035 0.94482 0.99854 1.21237 0.19590 0.22138 0.55876 1.15902 0.83141 0.81136 0.76035 0.94485 0.99854 1.21236 0.19592 0.22139 0.55876 1.17411 0.81379 0.74402 0.43854 0.93389 0.91345 0.85416 -0.11666 -0.00540 0.24877 1.17411 0.81379 0.74404 0.43821 0.93392 0.91353 0.85422 -0.11658 -0.00551 0.24872 1.17433 0.81390 0.76619 0.30280 0.84331 0.96233 0.79543 -0.03754 -0.16528 0.16592 1.17433 0.81390 0.76620 0.30281 0.84330 0.96236 0.79542 -0.03749 -0.16548 0.16591 1.17439 0.81395 0.79341 0.13397 0.87032 0.92545 0.75981 0.07467 0.18526 0.15613 1.17439 0.81395 0.79341 0.13404 0.87029 0.92542 0.75980 0.07463 0.18527 0.15617 1.17432 0.81409 0.74976 0.53571 0.92290 0.92719 0.78816 0.16505 0.10035 0.25764 1.17432 0.81409 0.74976 0.53567 0.92287 0.92720 0.78818 0.16505 0.10050 0.25764 0.48728 0.16873 0.51785 0.25358 0.51789 0.25348 0.49883 0.19884 0.48552 0.16170 0.48554 0.16168 0.49883 0.19885 -0.0019 -3.9448 -0.0057 3.9448 -69.8411 -62.8379 -77.7837 -0.0010 0.0179 0.0014 0.3131 7.3164 -7.6294 -0.0010 0.0179 0.0014 -0.0499 -5.9342 -0.0021 0.0197 -63.7114 -0.0936 0.0025 11.2471 0.0185 -0.0028 -1163.4524 -1017.8853 -78.0407 -0.0598 0.1794 0.0222 0.0045 -0.0303 0.0077 -425.2279 -263.6956 -230.5737 0.0236 0.0546 -0.0031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s6;s5s7;s1s3s6;s2s3s7;s8;s9s12;s3;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.747679 0.000000 2.400954 2.400953 0.000000 3.035076 6.023503 4.404367 0.000000 6.023501 3.035072 4.404364 5.701924 0.000000 2.475318 3.587104 2.304422 2.437445 3.746460 0.000000 3.587102 2.475319 2.304420 3.746459 2.437446 1.419664 0.000000 3.155109 4.887530 3.686523 1.383810 4.318406 1.410265 2.480968 0.000000 4.887532 3.155110 3.686525 4.318408 1.383808 2.480972 1.410270 2.934749 0.000000 1.268460 3.583207 1.425623 3.056579 4.778102 1.474303 2.351957 2.601553 3.702713 0.000000 3.583200 1.268467 1.425616 4.778097 3.056580 2.351954 1.474301 3.702706 2.601556 2.365440 0.000000 4.561332 5.240550 4.656466 2.484912 3.764379 2.411019 2.793527 1.441910 2.488870 3.837743 4.247975 0.000000 5.240548 4.561330 4.656464 3.764376 2.484914 2.793526 2.411018 2.488868 1.441908 4.247976 3.837741 1.402289 0.000000 2.745950 2.745932 1.020433 5.224106 5.224091 3.290289 3.290283 4.640450 4.640445 2.167527 2.167512 5.667350 5.667345 0.000000 5.328431 6.330709 5.698645 2.737931 4.640119 3.411788 3.890320 2.195068 3.470124 4.768443 5.344175 1.097054 2.157557 6.698626 0.000000 6.330708 5.328433 5.698645 4.640115 2.737937 3.890320 3.411790 3.470122 2.195067 5.344178 4.768444 2.157555 1.097055 6.698623 2.461346 0.000000 3.987206 6.939507 5.412466 1.015735 6.306700 3.362633 4.577495 2.101471 4.935267 4.072280 5.714530 2.724249 4.116993 6.239804 2.553229 4.821102 0.000000 2.294098 6.066098 4.126519 1.022407 6.238443 2.623829 4.039066 2.075099 4.878421 2.702915 4.797631 3.391800 4.562726 4.802922 3.751344 5.515536 1.765836 0.000000 6.066084 2.294084 4.126503 6.238435 1.022409 4.039057 2.623820 4.878411 2.075094 4.797625 2.702906 4.562724 3.391799 4.802892 5.515535 3.751350 6.946160 6.642110 0.000000 6.939510 3.987199 5.412463 6.306707 1.015734 4.577501 3.362637 4.935273 2.101474 5.714537 4.072281 4.117005 2.724260 6.239789 4.821116 2.553245 6.794688 6.946174 1.765838 0.000000 1.0648985 0.8935460 0.4858630 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4032 LenP2D= 14420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.84D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.769201016305 -622.847824661287 -0.078623644982 -622.940141521445 -0.092316860158 -622.490317333945 0.449824187500 -622.991146536029 -0.500829202084 -623.029059646006 -0.037913109977 -623.029408505564 -0.000348859558 -623.029483239031 -0.000074733467 -623.029495724986 -0.000012485955 -623.029497109611 -0.000001384625 -623.029586385631 -0.000089276020 -623.029586636276 -0.000000250644 -623.029586577760 0.000000058516 -623.029586648492 -0.000000070732 -623.029586651434 -0.000000002943 -623.029586651611 -0.000000000177 -623.029586651651 -0.000000000040 -623.029586651661 -0.000000000010 -623.029586652 18 6.211993095238e+02 -2.998151670660e+03 9.830505140193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63669427e-04 -1.55200426e+00 -2.25527810e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.070798621 0.033473649 0.000035894 0.070525248 0.033342737 -0.000010511 0.000012469 0.045447946 -0.000001904 0.012980017 -0.002223211 -0.000030420 -0.012972495 -0.002324966 -0.000019125 0.000120388 0.008010233 0.000003719 -0.000321795 0.008052451 -0.000012730 -0.049163151 -0.000204478 0.000004448 0.049281844 -0.000386345 -0.000008289 0.024884726 -0.043528645 -0.000055970 -0.024567632 -0.043323615 0.000042732 0.026232426 -0.021031314 0.000026146 -0.026237681 -0.020845638 -0.000020123 0.000003991 0.005889932 -0.000002670 -0.003336940 -0.004551839 -0.000002068 0.003357806 -0.004614183 0.000007742 -0.002119049 -0.003201269 0.000007223 -0.001555963 0.007576195 0.000022895 0.001570376 0.007629331 0.000006325 0.002104037 -0.003186972 0.000006687 0.070798621 0.021253621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.048931139146 -623.048945133985 -0.000013994839 -623.048917428371 0.000027705614 -623.048975793341 -0.000058364971 -623.048977683743 -0.000001890402 -623.048978145069 -0.000000461326 -623.048978180156 -0.000000035087 -623.048978181611 -0.000000001455 -623.048978181784 -0.000000000173 -623.048978181796 -0.000000000012 -623.048978181791 0.000000000005 -623.048978182 11 6.201670740719e+02 -2.969714895748e+03 9.694755028472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V V V V V V V V -18.754942 -18.754941 -14.038332 -14.018049 -14.018045 -10.013923 -10.013904 -9.969315 -9.969286 -9.928396 -9.928058 -9.916637 -9.916354 -0.966736 -0.949875 -0.868022 -0.856336 -0.849787 -0.768250 -0.712356 -0.672733 -0.612329 -0.603752 -0.562265 -0.534827 -0.505005 -0.486919 -0.468104 -0.463195 -0.439842 -0.421439 -0.412416 -0.393760 -0.379896 -0.365133 -0.360778 -0.354102 -0.345132 -0.339625 -0.314638 -0.246978 -0.243317 -0.234347 -0.233755 -0.213068 -0.168908 -0.107013 -0.037602 -0.007894 0.040428 0.053823 0.065324 0.073824 0.090957 0.116937 0.117624 0.127527 0.133440 0.146812 0.175319 0.176061 0.193204 0.215292 0.227088 0.235927 0.239884 0.247648 0.253778 0.272917 0.284753 0.286469 0.308040 0.316634 0.330740 0.338189 0.346326 0.356046 0.359590 0.371713 0.372323 0.400508 0.401714 0.408939 0.422614 0.424073 0.438485 0.441978 0.472540 0.473039 0.490794 0.523283 0.527750 0.531598 0.536730 0.566715 0.568056 0.623534 0.643516 0.647085 0.662175 0.675833 0.741969 0.763045 0.764463 0.780009 0.789497 0.825486 0.827233 0.841182 0.856410 0.858634 0.892912 0.927677 0.929918 1.010527 1.011581 1.028791 1.048533 1.093370 1.095175 1.114783 1.139842 1.174923 1.194620 1.282157 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2.049309 1.965259 1.904290 2.220477 3.086362 1.536353 2.143757 2.925617 3.216800 3.107000 2.290001 2.253175 2.184625 2.579516 2.644688 2.672770 2.670391 2.934129 2.844990 3.057344 2.900969 2.766339 2.595905 2.821310 2.731855 2.984337 2.904064 2.877839 3.094165 2.864032 2.864211 3.066230 2.609980 3.159885 2.531311 2.610325 3.619982 2.858696 3.680408 3.587748 5.175581 5.244185 57.413769 57.401174 57.407025 57.398298 57.410606 57.401683 57.392412 57.391035 80.073855 80.073328 80.070194 105.843415 105.841502 6.201670740719D+02 PT454.900S 2017-07-12T04:19:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.228987 -0.229161 -0.380394 -0.693925 -0.693960 0.001320 0.001544 0.378592 0.378720 0.112643 0.112637 -0.435147 -0.435282 0.343990 0.228572 0.228632 0.302329 0.352778 0.352778 0.302320 0.00000 -10.01392 -10.01390 -9.96932 -9.96929 -9.92840 -9.92806 -9.91664 -9.91635 -0.96674 -0.94988 -0.86802 -0.85634 -0.84979 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85918 0.97257 0.86560 1.05834 1.28727 1.02667 0.25033 0.42670 0.38504 1.13252 0.85918 0.97257 0.86561 1.05826 1.28734 1.02667 0.25026 0.42677 0.38504 1.15920 0.83108 0.82882 0.73085 0.96593 0.99136 1.15137 0.07379 0.21469 0.47989 1.15903 0.83140 0.81259 0.76109 0.95069 1.00217 1.20276 0.18321 0.23184 0.54164 1.15903 0.83140 0.81259 0.76109 0.95070 1.00216 1.20275 0.18323 0.23182 0.54164 1.17417 0.81387 0.74019 0.48010 0.91514 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0.361162 0.307468 0.00000 -4.42056548e-04 -1.94987881e+00 -8.40928953e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 -4.9561 -0.0021 4.9561 -68.7445 -64.2487 -78.5691 0.0010 0.0080 -0.0002 1.7763 6.2720 -8.0483 0.0010 0.0080 -0.0002 -0.0448 -11.4978 -0.0084 0.0293 -71.4796 -0.0285 0.0031 10.5180 -0.0038 -0.0080 -1193.9299 -1064.5675 -79.6209 -0.0286 0.0433 0.0582 0.0079 -0.0751 0.0149 -443.1121 -271.8123 -240.3901 0.0121 -0.0017 0.0065 0 -623.0489782 3.864E-9 2.23E-4 1.3206265,4.6631142,-5.9837407,0.0007181,0.0059435,-0.000179 C01 [X(C8H7N3O2)] -0.0004421 -1.9498788 -0.0008409 @ -0.000298208 -0.000101513 -0.000015582 0.000291956 -0.000103752 -0.000020649 -0.000001076 -0.000012599 -0.000019960 0.000070770 -0.000165093 -0.000010801 -0.000070457 -0.000163441 -0.000002047 -0.000392005 0.000238436 0.000005293 0.000393663 0.000235710 -0.000021751 0.000254005 0.000149700 0.000001324 -0.000256352 0.000153310 -0.000004288 0.000977444 -0.000234703 0.000013300 -0.000968618 -0.000233849 0.000061188 -0.000197521 0.000057378 -0.000005469 0.000197718 0.000054403 -0.000002641 -0.000001011 -0.000143314 -0.000000837 0.000013039 0.000055098 0.000001825 -0.000013436 0.000055920 0.000002519 -0.000009792 0.000025719 0.000003317 0.000015441 0.000054000 0.000012632 -0.000015334 0.000053081 0.000000398 0.000009774 0.000025508 0.000002228 170.10449999999997 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s6;s5s7;s1s3s6;s2s3s7;s8;s9s12;s3;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000137144 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s6;s5s7;s1s3s6;s2s3s7;s8;s9s12;s3;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26643.inp" -scrdir="/scratch/" chk=000137144-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 0 0 2 2 2 0 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 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| 0.000977 0.000223 0.003584 0.000929 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.777579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.0233413634 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s6;s5s7;s1s3s6;s2s3s7;s8;s9s12;s3;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.747679 0.000000 2.400955 2.400953 0.000000 3.035076 6.023503 4.404367 0.000000 6.023502 3.035073 4.404364 5.701923 0.000000 2.475318 3.587104 2.304423 2.437445 3.746460 0.000000 3.587102 2.475318 2.304420 3.746459 2.437446 1.419664 0.000000 3.155109 4.887530 3.686523 1.383810 4.318406 1.410265 2.480968 0.000000 4.887532 3.155110 3.686525 4.318408 1.383808 2.480971 1.410270 2.934748 0.000000 1.268460 3.583207 1.425623 3.056579 4.778102 1.474304 2.351957 2.601554 3.702713 0.000000 3.583200 1.268467 1.425616 4.778097 3.056581 2.351954 1.474301 3.702705 2.601556 2.365439 0.000000 4.561332 5.240550 4.656466 2.484912 3.764379 2.411019 2.793528 1.441910 2.488870 3.837743 4.247974 0.000000 5.240549 4.561330 4.656465 3.764376 2.484914 2.793526 2.411019 2.488867 1.441909 4.247976 3.837741 1.402289 0.000000 2.745950 2.745931 1.020433 5.224106 5.224092 3.290289 3.290283 4.640450 4.640445 2.167527 2.167511 5.667350 5.667345 0.000000 5.328431 6.330709 5.698646 2.737931 4.640120 3.411788 3.890321 2.195067 3.470124 4.768444 5.344175 1.097055 2.157557 6.698627 0.000000 6.330708 5.328433 5.698646 4.640115 2.737937 3.890319 3.411790 3.470121 2.195068 5.344178 4.768445 2.157555 1.097055 6.698623 2.461346 0.000000 3.987206 6.939508 5.412466 1.015735 6.306700 3.362633 4.577496 2.101472 4.935267 4.072281 5.714530 2.724249 4.116993 6.239805 2.553228 4.821102 0.000000 2.294098 6.066098 4.126519 1.022408 6.238443 2.623829 4.039066 2.075100 4.878421 2.702915 4.797631 3.391800 4.562727 4.802922 3.751344 5.515536 1.765836 0.000000 6.066084 2.294084 4.126503 6.238434 1.022409 4.039057 2.623820 4.878411 2.075094 4.797624 2.702906 4.562724 3.391799 4.802892 5.515536 3.751350 6.946160 6.642109 0.000000 6.939510 3.987199 5.412463 6.306707 1.015734 4.577501 3.362637 4.935273 2.101474 5.714537 4.072281 4.117005 2.724261 6.239789 4.821117 2.553246 6.794688 6.946175 1.765838 0.000000 C8H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20O1O1NNNC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s6;s5s7;s1s3s6;s2s3s7;s8;s9s12;s3;s12;s13;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.0648983 0.8935462 0.4858631 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= 4278 NPrTT= 22449 LenC2= 4032 LenP2D= 14420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.84D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.792499702161 -622.857517926860 -0.065018224698 -622.924470104479 -0.066952177620 -622.531754079062 0.392716025418 -623.023280272515 -0.491526193453 -623.048108268712 -0.024827996197 -623.048859496567 -0.000751227855 -623.048875455589 -0.000015959022 -623.048890745274 -0.000015289685 -623.048892987504 -0.000002242230 -623.048977927260 -0.000084939756 -623.048978121769 -0.000000194509 -623.048978042955 0.000000078814 -623.048978173304 -0.000000130349 -623.048978182475 -0.000000009171 -623.048978182696 -0.000000000221 -623.048978182927 -0.000000000231 -623.048978182918 0.000000000010 -623.048978183 18 6.201670740199e+02 -2.969714894673e+03 9.694755011072e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 2818572288 MDV= 2763987219 LenX= 2763987219 LenY= 2763966042 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 1.14D+03 3.16D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 2.20D+02 3.36D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.56D+00 1.85D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.14D-03 4.65D-03. 52 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.69D-07 8.05D-05. 13 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.52D-11 6.01D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 2.77D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.740 0.000 156.895 0.012 0.004 45.900 399.661 -0.001 426.709 0.029 0.015 66.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT549.800S 2017-07-12T04:20:31.000+02:00 -18.75494 -18.75494 -14.03833 -14.01805 -14.01805 -10.01392 -10.01390 -9.96932 -9.96929 -9.92840 -9.92806 -9.91664 -9.91635 -0.96674 -0.94988 -0.86802 -0.85634 -0.84979 -0.76825 -0.71236 -0.67273 -0.61233 -0.60375 -0.56226 -0.53483 -0.50500 -0.48692 -0.46810 -0.46319 -0.43984 -0.42144 -0.41242 -0.39376 -0.37990 -0.36513 -0.36078 -0.35410 -0.34513 -0.33962 -0.31464 -0.24698 -0.24332 -0.23435 -0.23376 -0.21307 -0.16891 -0.10701 -0.03760 -0.00789 0.04043 0.05382 0.06532 0.07382 0.09096 0.11694 0.11762 0.12753 0.13344 0.14681 0.17532 0.17606 0.19320 0.21529 0.22709 0.23593 0.23988 0.24765 0.25378 0.27292 0.28475 0.28647 0.30804 0.31663 0.33074 0.33819 0.34633 0.35605 0.35959 0.37171 0.37232 0.40051 0.40171 0.40894 0.42261 0.42407 0.43849 0.44198 0.47254 0.47304 0.49079 0.52328 0.52775 0.53160 0.53673 0.56671 0.56806 0.62353 0.64352 0.64709 0.66217 0.67583 0.74197 0.76305 0.76446 0.78001 0.78950 0.82549 0.82723 0.84118 0.85641 0.85863 0.89291 0.92768 0.92992 1.01053 1.01158 1.02879 1.04853 1.09337 1.09518 1.11478 1.13984 1.17492 1.19462 1.28216 1.36283 1.37493 1.39912 1.48669 1.66970 1.73618 22.23632 22.51089 22.51112 22.57812 22.60303 22.68062 22.69635 22.80185 31.46737 31.48052 31.49898 41.54044 41.57131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.264218 -0.264224 -0.426985 -0.676414 -0.676412 0.036589 0.036591 0.331557 0.331553 0.113462 0.113458 -0.388596 -0.388593 0.339327 0.222823 0.222822 0.307468 0.361161 0.361162 0.307468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.264218 -0.264224 -0.087657 -0.007784 -0.007782 0.036589 0.036591 0.331557 0.331553 0.113462 0.113458 -0.165773 -0.165771 0.00000 1.69675760e-05 -1.94987858e+00 8.40439183e-04 1.63740038e+02 -8.00875062e-05 1.56895068e+02 1.22273332e-02 3.56011769e-03 4.58995209e+01 -9.0630 0.0008 0.0009 0.0010 4.6991 8.4755 115.7748 141.5611 159.5062 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 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|A|A|A|A|A|A 115.7748 141.5610 159.5062 185.8028 210.0855 262.7469 359.1387 361.8267 381.9211 386.9381 396.7461 437.7072 454.2254 518.5059 560.9100 602.0465 614.0676 622.2937 627.1419 638.3240 649.3425 665.4944 748.8493 753.8787 772.2872 813.9331 921.4947 942.1182 956.4940 1019.9209 1062.8399 1092.3238 1173.8658 1259.2090 1287.1994 1289.6748 1323.6976 1356.4712 1429.9881 1465.5348 1509.9349 1594.8476 1600.9303 1624.7756 1643.5869 1647.9576 1686.7541 3118.8857 3142.8463 3492.8883 3493.6098 3585.3504 3673.7044 3673.9412 9.2489 4.6914 5.5901 5.6770 7.0935 4.1395 6.2712 5.1572 1.0957 1.1665 5.4722 6.3403 6.8769 4.3223 2.1076 9.5898 1.0911 1.1622 1.2877 7.7452 4.4158 5.9472 8.3932 5.0473 10.4294 1.6161 4.7759 1.3494 2.7388 4.2179 1.6355 2.1237 1.2385 3.0436 6.2796 1.6599 1.8438 6.1140 5.1522 7.8164 3.7383 2.7583 1.9073 5.6036 1.8184 2.3563 8.1381 1.0866 1.0965 1.0496 1.0501 1.0802 1.1003 1.1003 0.0730 0.0554 0.0838 0.1155 0.1845 0.1684 0.4766 0.3978 0.0942 0.1029 0.5075 0.7157 0.8360 0.6847 0.3907 2.0479 0.2424 0.2652 0.2984 1.8594 1.0970 1.5518 2.7731 1.6901 3.6650 0.6308 2.3894 0.7057 1.4763 2.5851 1.0885 1.4929 1.0055 2.8434 6.1302 1.6266 1.9034 6.6282 6.2074 9.8912 5.0216 4.1335 2.8801 8.7158 2.8942 3.7702 13.6419 6.2275 6.3811 7.5448 7.5513 8.1809 8.7493 8.7504 0.0000 1.3782 9.1371 2.8702 15.5818 17.8824 0.8771 0.0000 0.0006 257.4974 4.5553 0.0000 0.3211 7.1632 137.0728 2.0916 0.0002 317.3659 0.5429 58.8148 5.3946 0.0000 34.2556 0.4731 0.0000 55.0250 17.0337 0.0000 9.8617 97.6565 59.2997 2.6453 16.6637 41.8923 300.5918 0.0223 9.4243 100.7121 22.5541 14.2894 79.5831 298.6705 105.0694 821.7742 0.0288 193.3382 2.9516 11.4413 24.1028 139.9707 1.9560 74.5213 13.4932 79.9131 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 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