Gaussian 09 GINC-KIMIK2078 CBGUSER 000273835 EM64L-G09RevD.01 12-Mar-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 166.11579999999998 0 1 AuxInfo=1/0/N:9,7,8,10,11,5,6,12,13,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.2,13.1/rA:26O1N2NNC3C3CCCCCC3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s10;s2s6s11;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11321.inp" -scrdir="/scratch/" chk=000273835.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 000273835 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 3 12 13 24 13 25 26 6 7 10 8 12 9 14 15 9 16 17 18 19 11 20 21 12 22 23 1.2091 1.3816 1.2976 1.4392 1.0282 1.426 1.0161 1.0087 1.3564 1.4921 1.4952 1.4907 1.4679 1.5618 1.1036 1.1036 1.5598 1.1048 1.1047 1.1006 1.1006 1.5602 1.1039 1.104 1.5333 1.1031 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 2 2 13 13 13 25 6 6 7 5 5 8 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 5 5 5 11 11 20 10 10 10 12 12 22 2 2 6 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 24 24 25 26 26 7 10 10 8 12 12 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 6 11 11 3 4 4 120.4113 114.9128 119.8657 117.9321 114.5365 120.1976 112.6516 112.6433 113.1861 134.1705 113.3512 111.1411 135.5075 103.2545 112.0249 112.0168 111.4738 111.4678 106.7124 102.9859 111.8064 111.8123 112.1001 112.0918 106.1965 107.7651 110.5265 110.5327 110.5305 110.5391 106.971 103.1953 111.9752 111.9666 111.5377 111.4799 106.791 106.2389 110.7488 110.7935 110.5802 110.8865 107.629 122.2597 131.5027 106.2376 126.683 121.2292 112.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 3 3 2 2 24 24 25 25 26 26 7 7 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 12 12 12 5 5 8 8 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 10 10 22 22 23 23 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 3 12 12 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 24 6 11 1 4 1 4 1 3 1 3 8 12 8 12 9 14 15 9 14 15 11 20 21 11 20 21 9 16 17 9 16 17 2 11 2 11 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 19 12 22 23 12 22 23 12 22 23 2 6 2 6 2 6 -168.3055 -18.7314 -176.6591 3.4271 -2.7518 176.7172 -152.9451 26.524 -11.8722 168.6258 -150.9404 29.5576 -0.0211 179.8332 -179.9758 -0.1215 -0.013 120.0525 -120.0673 179.9289 -60.0056 59.8746 -0.0903 119.9905 -120.0981 179.968 -59.9511 59.9602 0.0449 120.5838 -120.4871 -179.7613 -59.2224 59.7067 -179.6498 0.283 0.1594 -179.9079 0.0398 -120.8369 120.9307 -120.4026 118.7206 0.4883 120.4697 -0.4071 -118.6394 -0.0504 120.8238 -120.9373 -120.3879 0.4863 118.7252 120.2899 -118.8359 -0.597 0.2524 -119.8707 120.7702 -120.1281 119.7488 0.3897 120.5936 0.4705 -118.8885 179.5992 -0.3249 -60.1684 119.9076 59.1414 -120.7826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5019 LenP2D= 17095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.66D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00279 0.00402 0.00878 0.00951 0.01021 0.01134 0.01264 0.01370 0.01432 0.01584 0.02925 0.03169 0.03826 0.04002 0.04383 0.04939 0.05089 0.05342 0.05624 0.05794 0.05859 0.05979 0.07419 0.07459 0.08131 0.08162 0.08222 0.08239 0.08273 0.09369 0.10541 0.11162 0.14847 0.15830 0.16349 0.22013 0.22246 0.22672 0.24178 0.24763 0.24978 0.25213 0.25574 0.26425 0.26487 0.26712 0.27151 0.28679 0.31895 0.32127 0.33149 0.33164 0.33223 0.33249 0.33268 0.33296 0.33335 0.33427 0.33558 0.33619 0.33850 0.35218 0.40971 0.41935 0.43319 0.45434 0.46948 0.48460 0.49497 0.65308 0.88619 RFO step: Lambda=-3.61362613D-08. 1 2 0.00030244 0.00000008 0.00000722 0.00000722 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.37501 2.62844 2.49579 2.67135 1.94387 2.64783 1.92089 1.92344 2.58231 2.85129 2.86219 2.85011 2.75187 2.98543 2.09551 2.09558 2.98322 2.08957 2.08947 2.08612 2.08614 2.97197 2.09325 2.09327 2.92349 2.09506 2.09506 2.03888 2.08897 2.10752 2.08670 2.02951 2.17595 2.07772 1.96771 1.96907 2.34640 1.97991 1.94034 2.36293 1.80182 1.95580 1.95524 1.95219 1.95231 1.84954 1.79628 1.94732 1.94804 1.96094 1.96095 1.85311 1.87904 1.92881 1.92810 1.93105 1.93032 1.86718 1.80269 1.95698 1.95686 1.94769 1.94764 1.85465 1.83794 1.93800 1.93797 1.93994 1.94030 1.87098 2.14660 2.26185 1.87473 2.18011 2.14010 1.96298 3.14061 -0.00034 -3.14158 -0.00039 -0.00285 3.13912 3.13811 -0.00311 -0.00105 3.14017 3.13730 -0.00466 0.00008 3.14105 -3.14087 0.00010 0.00317 2.10671 -2.10022 -3.13924 -1.03570 1.04055 -0.00038 2.09891 -2.09955 -3.14115 -1.04186 1.04286 -0.00330 2.10302 -2.10999 3.13913 -1.03774 1.03244 3.14151 0.00025 -0.00090 3.14102 -0.00503 -2.11581 2.10442 -2.11103 2.06138 -0.00158 2.10036 -0.01042 -2.07338 0.00505 2.11442 -2.10300 -2.09191 0.01746 2.08322 2.10288 -2.07094 -0.00518 0.00049 -2.10094 2.10235 -2.10513 2.07662 -0.00328 2.10595 0.00452 -2.07538 3.14149 -0.00046 -1.04154 2.09969 1.04117 -2.10079 -0.00005 -0.00006 -0.00002 0.00004 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00004 -0.00002 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-0.00015 -0.00016 -0.00013 -0.00008 -0.00008 -0.00011 -0.00007 -0.00007 -0.00011 -0.00007 -0.00007 -0.00003 0.00016 -0.00005 0.00014 -0.00004 0.00015 -0.00005 -0.00006 -0.00002 0.00007 0.00002 -0.00006 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00005 -0.00007 0.00011 -0.00005 0.00006 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00005 -0.00005 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00005 0.00006 0.00009 -0.00008 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00047 0.00051 0.00012 -0.00017 0.00015 0.00019 -0.00082 -0.00078 0.00029 0.00025 -0.00098 -0.00101 -0.00005 -0.00011 0.00004 -0.00003 0.00045 0.00047 0.00046 0.00034 0.00035 0.00034 -0.00012 -0.00017 -0.00017 -0.00001 -0.00006 -0.00005 -0.00038 -0.00040 -0.00042 -0.00029 -0.00031 -0.00033 -0.00006 0.00017 -0.00015 0.00008 -0.00066 -0.00075 -0.00074 -0.00069 -0.00078 -0.00077 -0.00069 -0.00077 -0.00077 0.00063 0.00072 0.00071 0.00067 0.00076 0.00075 0.00068 0.00077 0.00076 0.00021 0.00012 0.00014 0.00025 0.00017 0.00019 0.00026 0.00018 0.00020 0.00002 -0.00023 0.00001 -0.00024 -0.00001 -0.00026 -0.00006 -0.00011 -0.00005 0.00008 0.00002 -0.00008 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00007 -0.00010 0.00017 -0.00012 0.00020 -0.00007 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00005 0.00006 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00005 0.00012 -0.00020 0.00016 -0.00001 -0.00008 0.00050 0.00045 0.00015 0.00009 0.00036 0.00042 0.00009 0.00015 0.00000 -0.00009 0.00013 0.00004 0.00032 0.00035 0.00034 0.00016 0.00019 0.00018 -0.00007 -0.00013 -0.00013 0.00009 0.00003 0.00004 -0.00032 -0.00033 -0.00035 -0.00020 -0.00021 -0.00023 -0.00003 0.00002 -0.00015 -0.00010 -0.00050 -0.00058 -0.00057 -0.00055 -0.00062 -0.00061 -0.00054 -0.00062 -0.00061 0.00050 0.00057 0.00056 0.00053 0.00060 0.00059 0.00054 0.00061 0.00060 0.00008 0.00005 0.00006 0.00014 0.00010 0.00011 0.00015 0.00011 0.00012 0.00000 -0.00007 -0.00004 -0.00010 -0.00005 -0.00011 2.37494 2.62833 2.49574 2.67143 1.94389 2.64775 1.92086 1.92344 2.58231 2.85130 2.86219 2.85011 2.75190 2.98545 2.09551 2.09558 2.98323 2.08958 2.08947 2.08612 2.08614 2.97198 2.09325 2.09327 2.92350 2.09507 2.09506 2.03884 2.08890 2.10742 2.08686 2.02939 2.17615 2.07765 1.96771 1.96909 2.34639 1.97992 1.94033 2.36293 1.80182 1.95584 1.95521 1.95220 1.95231 1.84954 1.79627 1.94730 1.94807 1.96095 1.96096 1.85309 1.87903 1.92885 1.92807 1.93110 1.93028 1.86717 1.80269 1.95695 1.95691 1.94765 1.94766 1.85464 1.83794 1.93795 1.93803 1.94000 1.94026 1.87097 2.14659 2.26186 1.87473 2.18004 2.14005 1.96309 3.14041 -0.00018 -3.14159 -0.00048 -0.00235 3.13957 3.13826 -0.00302 -0.00069 3.14059 3.13739 -0.00451 0.00009 3.14096 -3.14075 0.00013 0.00349 2.10706 -2.09988 -3.13908 -1.03552 1.04073 -0.00046 2.09877 -2.09968 -3.14107 -1.04183 1.04290 -0.00362 2.10269 -2.11034 3.13892 -1.03795 1.03221 3.14147 0.00027 -0.00105 3.14092 -0.00553 -2.11638 2.10385 -2.11158 2.06075 -0.00220 2.09981 -0.01103 -2.07398 0.00556 2.11500 -2.10244 -2.09138 0.01806 2.08381 2.10342 -2.07033 -0.00457 0.00058 -2.10090 2.10241 -2.10500 2.07672 -0.00316 2.10610 0.00463 -2.07525 3.14148 -0.00053 -1.04158 2.09959 1.04112 -2.10090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.001351 0.000302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.506741e-08 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 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 3 12 13 24 13 25 26 6 7 10 8 12 9 14 15 9 16 17 18 19 11 20 21 12 22 23 1.2568 1.3909 1.3207 1.4136 1.0287 1.4012 1.0165 1.0178 1.3665 1.5088 1.5146 1.5082 1.4562 1.5798 1.1089 1.1089 1.5787 1.1058 1.1057 1.1039 1.1039 1.5727 1.1077 1.1077 1.547 1.1087 1.1087 -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|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 2 2 13 13 13 25 6 6 7 5 5 8 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 5 5 5 11 11 20 10 10 10 12 12 22 2 2 6 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 13 24 24 25 26 26 7 10 10 8 12 12 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 6 11 11 3 4 4 116.8192 119.6892 120.7519 119.5589 116.2824 124.6729 119.0444 112.7418 112.8195 134.4388 113.4405 111.1735 135.386 103.2368 112.0593 112.0269 111.8523 111.8592 105.9711 102.9192 111.5734 111.6146 112.3537 112.3541 106.1753 107.6608 110.5127 110.4719 110.6413 110.5991 106.9816 103.2867 112.1266 112.1197 111.5943 111.5914 106.2634 105.3065 111.0394 111.0378 111.1505 111.1712 107.1993 122.9914 129.5947 107.4139 124.9108 122.6188 112.4703 -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|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 12 12 3 3 2 2 24 24 25 25 26 26 7 7 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 12 12 12 5 5 8 8 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 10 10 22 22 23 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 3 3 12 12 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 24 6 11 1 4 1 4 1 3 1 3 8 12 8 12 9 14 15 9 14 15 11 20 21 11 20 21 9 16 17 9 16 17 2 11 2 11 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 19 12 22 23 12 22 23 12 22 23 2 6 2 6 2 179.9436 -0.0194 -179.9991 -0.0226 -0.1632 179.8584 179.8002 -0.1782 -0.0603 179.9187 179.7541 -0.267 0.0048 179.969 -179.9587 0.0055 0.1818 120.7057 -120.3337 -179.8653 -59.3414 59.6192 -0.0219 120.2586 -120.2954 -179.9748 -59.6943 59.7517 -0.189 120.4942 -120.8933 179.8586 -59.4582 59.1543 179.9951 0.0141 -0.0517 179.9673 -0.2883 -121.2268 120.5744 -120.9533 118.1082 -0.0907 120.3417 -0.5968 -118.7957 0.2896 121.1474 -120.4932 -119.8575 1.0003 119.3597 120.4861 -118.6561 -0.2967 0.0283 -120.3751 120.4558 -120.6152 118.9813 -0.1878 120.6623 0.2589 -118.9102 179.994 -0.0266 -59.6758 120.3036 59.6544 -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|-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 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:9,7,8,10,11,5,6,12,13,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.2,13.1/rA:26O1N2NNC3C3CCCCCC3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s10;s2s6s11;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.758578 0.000000 2.369014 1.381592 0.000000 2.298511 3.627953 2.376558 0.000000 6.238728 3.549938 4.649217 7.012840 0.000000 4.998209 2.423198 3.693860 6.028650 1.356409 0.000000 7.342574 4.787202 6.003481 8.360487 1.492051 2.371578 0.000000 5.289566 3.224284 4.603503 6.780747 2.380081 1.490663 2.521701 0.000000 6.837254 4.625728 5.979100 8.239033 2.394603 2.387483 1.561834 1.559815 0.000000 6.475606 3.755792 4.480886 6.747638 1.495250 2.381738 2.751559 3.735696 3.884076 0.000000 5.170456 2.583002 3.014187 5.214403 2.394811 2.400924 3.881017 3.885350 4.592804 1.560215 0.000000 4.045089 1.297636 2.325446 4.690443 2.330387 1.467876 3.687006 2.738335 3.851960 2.474537 1.533323 0.000000 1.209086 2.378078 1.439198 1.425992 5.895877 4.794481 7.159139 5.415698 6.907626 5.866951 4.427318 3.579307 0.000000 8.083822 5.475651 6.636990 9.012001 2.163118 3.129252 1.103579 3.281369 2.217917 3.128784 4.382647 4.352473 7.847918 0.000000 7.982861 5.472000 6.651522 8.969829 2.163071 3.129316 1.103648 3.281834 2.217894 3.127997 4.382774 4.350854 7.797024 1.770994 0.000000 4.963954 3.325273 4.671882 6.660292 3.138517 2.160177 3.288307 1.104848 2.224961 4.400314 4.382795 3.118063 5.265619 4.187343 3.795997 0.000000 5.125749 3.332090 4.651915 6.717732 3.137855 2.160121 3.287415 1.104681 2.224731 4.400091 4.382319 3.120534 5.341557 3.794332 4.187003 1.766886 0.000000 7.280875 5.262553 6.623033 8.804636 3.154281 3.147742 2.203646 2.201912 1.100581 4.593573 5.321266 4.563683 7.452788 2.943637 2.351668 2.361494 2.950116 0.000000 7.392410 5.267458 6.609607 8.848730 3.154987 3.148611 2.203707 2.202004 1.100557 4.594836 5.322128 4.566279 7.507110 2.351858 2.943229 2.949803 2.361437 1.769068 0.000000 7.081975 4.468138 5.115667 7.271217 2.165590 3.137510 3.128392 4.400188 4.384995 1.103925 2.217549 3.235993 6.460163 3.583407 3.113601 4.906724 5.215926 4.889681 5.201749 0.000000 7.196820 4.473508 5.097475 7.323989 2.165539 3.138140 3.128340 4.400828 4.385668 1.103996 2.216874 3.238780 6.522479 3.114436 3.582098 5.216704 4.907188 5.201261 4.891946 1.772454 0.000000 5.366631 2.957389 3.058215 5.091519 3.151812 3.152768 4.587909 4.585565 5.314295 2.206918 1.103081 2.181047 4.486789 4.884622 5.198878 5.189289 4.874831 6.155609 5.893891 2.953246 2.355279 0.000000 5.217139 2.956599 3.091741 5.015748 3.158123 3.161211 4.594887 4.595452 5.323260 2.206959 1.102375 2.184388 4.399190 5.203247 4.892628 4.887331 5.197247 5.903420 6.163986 2.356839 2.947930 1.780046 0.000000 3.212500 2.092994 1.028156 2.541641 4.755540 4.044656 6.201245 5.175010 6.417599 4.265873 2.712048 2.581132 2.124776 6.808987 6.762583 5.299145 5.358482 7.064665 7.110193 4.775092 4.841050 2.654335 2.530223 0.000000 2.485472 4.425541 3.279853 1.016081 7.902140 6.847146 9.205180 7.466416 8.969756 7.717405 6.197752 5.572980 2.066221 9.869158 9.828633 7.271219 7.326811 9.501075 9.544120 8.252019 8.301160 6.078820 6.012686 3.549244 0.000000 3.155842 3.938057 2.576595 1.008673 7.112035 6.250284 8.518352 7.147440 8.543434 6.673885 5.118198 4.840415 2.120806 9.081480 9.153556 7.165938 7.074557 9.194275 9.123795 7.215790 7.124653 4.799627 4.933056 2.465536 1.685013 0.000000 1.8824945 0.3754492 0.3168803 -9.93399 -9.91181 -9.90817 -9.89797 -9.89614 -9.89266 -9.88971 -9.88683 -0.98139 -0.91810 -0.82712 -0.79933 -0.75173 -0.71856 -0.64933 -0.62933 -0.59743 -0.55896 -0.53074 -0.52602 -0.49806 -0.47073 -0.44441 -0.43364 -0.42983 -0.40995 -0.38865 -0.37636 -0.35740 -0.35539 -0.35323 -0.33495 -0.32475 -0.31586 -0.30982 -0.30169 -0.29185 -0.28800 -0.23490 -0.23034 -0.21312 -0.20763 -0.17371 -0.04712 0.00962 0.03671 0.04241 0.07265 0.08207 0.09178 0.10382 0.11093 0.11622 0.12984 0.13399 0.13672 0.15032 0.15956 0.16140 0.16581 0.17597 0.19378 0.21106 0.22441 0.22662 0.23023 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85924 0.97577 0.82011 1.30509 1.06105 1.04725 0.43023 0.20572 0.36468 1.15981 0.83015 0.89683 0.75476 0.85567 1.14460 0.89676 -0.08526 0.21576 0.26968 1.15924 0.83109 0.83501 0.72667 0.91484 0.95908 1.20273 0.12464 0.15448 0.49160 1.15920 0.83122 0.83105 0.74213 0.94947 1.00911 1.16370 0.20741 0.23120 0.50729 1.17442 0.81387 0.75725 0.39431 0.91539 0.90418 0.75493 -0.03980 -0.08566 0.21409 1.17441 0.81379 0.76038 0.37306 0.90668 0.91302 0.77405 -0.02365 -0.05008 0.20827 1.17424 0.81421 0.72463 0.63472 0.90249 0.86041 0.92404 0.16262 0.10131 0.24314 1.17424 0.81422 0.72555 0.62400 0.85711 0.89387 0.93564 0.09759 0.13688 0.24508 1.17431 0.81425 0.72556 0.61680 0.86200 0.85937 0.93059 0.10409 0.10962 0.24936 1.17424 0.81420 0.72360 0.64552 0.85002 0.90649 0.92977 0.10219 0.15588 0.24231 1.17425 0.81420 0.72341 0.63589 0.87120 0.88143 0.92650 0.14386 0.12778 0.23463 1.17437 0.81394 0.76468 0.37163 0.89866 0.88464 0.79818 -0.00225 0.17170 0.20917 1.17450 0.81450 0.79945 0.12703 0.84828 0.86654 0.77995 0.12325 0.06304 0.15485 0.51413 0.25611 0.51403 0.25574 0.51199 0.24611 0.51228 0.24880 0.51770 0.25687 0.51776 0.25735 0.51288 0.25190 0.51295 0.25235 0.51151 0.25276 0.51257 0.25543 0.49655 0.21691 0.49380 0.18141 0.50316 0.20713 -1.0792 -5.2027 -1.0274 5.4118 -61.3208 -76.0132 -77.5608 -12.9114 -5.7309 -0.2471 10.3108 -4.3816 -5.9292 -12.9114 -5.7309 -0.2471 92.2715 -0.4258 -6.7391 -9.6999 -31.4757 -30.1274 -2.0864 5.5001 -5.4904 1.5793 -2843.8977 -802.0241 -116.3205 -121.4472 -154.7000 -59.8367 -11.6451 -25.2082 -9.5186 -738.9408 -610.9527 -139.9096 13.0311 -21.3545 -4.4888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:9,7,8,10,11,5,6,12,13,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.2,13.1/rA:26O1N2NNC3C3CCCCCC3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s10;s2s6s11;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827389 0.000000 2.368840 1.390912 0.000000 2.332668 3.636609 2.340016 0.000000 6.386143 3.577318 4.626111 6.949790 0.000000 5.158312 2.441184 3.684986 6.018477 1.366499 0.000000 7.543765 4.829234 6.007018 8.346293 1.508836 2.395416 0.000000 5.517402 3.249364 4.632953 6.860952 2.404519 1.508211 2.549754 0.000000 7.082190 4.667704 6.010287 8.304257 2.421579 2.414848 1.579823 1.578652 0.000000 6.553502 3.779757 4.422894 6.588860 1.514605 2.401402 2.787596 3.774856 3.930840 0.000000 5.190101 2.596563 2.934692 5.026812 2.421218 2.421235 3.924344 3.922416 4.642492 1.572699 0.000000 4.142362 1.320718 2.310099 4.647334 2.329253 1.456227 3.699849 2.742661 3.867571 2.480179 1.547046 0.000000 1.256800 2.425009 1.413618 1.401170 5.935091 4.864808 7.245784 5.559014 7.050506 5.830273 4.347780 3.607199 0.000000 8.238382 5.523430 6.650088 8.969231 2.182428 3.160246 1.108897 3.320090 2.242685 3.163371 4.428505 4.371495 7.907759 0.000000 8.235839 5.520402 6.647421 8.966041 2.182053 3.157652 1.108931 3.315897 2.242797 3.164342 4.427993 4.369185 7.904907 1.770899 0.000000 5.287900 3.348879 4.701360 6.803595 3.159312 2.173432 3.314769 1.105755 2.245578 4.434152 4.413209 3.121758 5.469010 4.223937 3.829892 0.000000 5.281025 3.345698 4.698475 6.800661 3.162131 2.173902 3.319130 1.105698 2.245540 4.436785 4.413865 3.120844 5.464623 3.841061 4.224049 1.768179 0.000000 7.600690 5.312303 6.658375 8.914959 3.185405 3.179980 2.221881 2.222493 1.103928 4.645667 5.376694 4.586393 7.641640 2.965231 2.379569 2.388438 2.971580 0.000000 7.594022 5.306238 6.651571 8.908378 3.180368 3.174907 2.221362 2.221958 1.103936 4.639354 5.369386 4.579994 7.634942 2.378676 2.968671 2.974979 2.387605 1.774596 0.000000 7.212354 4.499487 5.048390 7.118937 2.187434 3.162646 3.166605 4.445077 4.437312 1.107698 2.232185 3.249445 6.444589 3.615683 3.153924 4.947567 5.257692 4.949575 5.251850 0.000000 7.211443 4.499837 5.048782 7.119885 2.187360 3.162815 3.166806 4.445557 4.435818 1.107712 2.232160 3.249764 6.444654 3.153065 3.618456 5.255902 4.951942 5.255211 4.940700 1.772365 0.000000 5.269661 2.969823 2.985770 4.820658 3.187944 3.182412 4.641843 4.632022 5.373832 2.225855 1.108658 2.204584 4.323977 4.943261 5.252999 5.227727 4.917001 6.219459 5.951628 2.970013 2.378348 0.000000 5.271512 2.970034 2.985507 4.819374 3.188509 3.183038 4.642252 4.632464 5.375861 2.225834 1.108657 2.204845 4.324287 5.252956 4.942743 4.916370 5.227786 5.962441 6.214904 2.378363 2.969585 1.784695 0.000000 3.267807 2.110906 1.028653 2.488963 4.663659 3.986167 6.135677 5.164800 6.394435 4.124338 2.553185 2.529977 2.119230 6.717775 6.715691 5.336241 5.334512 7.076346 7.069031 4.663288 4.663801 2.423177 2.422209 0.000000 2.533023 4.466296 3.261559 1.016493 7.887567 6.892149 9.251861 7.621565 9.112133 7.586773 6.030537 5.566627 2.063460 9.886380 9.883346 7.495310 7.491399 9.694110 9.687357 8.120409 8.120865 5.821063 5.820584 3.502206 0.000000 3.264476 3.953194 2.563808 1.017843 6.939461 6.175027 8.399596 7.196110 8.546856 6.361532 4.791632 4.736102 2.149872 8.979587 8.975530 7.223324 7.222809 9.190346 9.184588 6.819922 6.822684 4.478662 4.474309 2.280761 1.753243 0.000000 1.8909688 0.3693527 0.3120241 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= 151 151 151 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5016 LenP2D= 17073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.88D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -589.128190581166 -589.021977345261 0.106213235905 -589.340055436257 -0.318078090996 -589.365306604915 -0.025251168659 -589.424649341969 -0.059342737054 -589.435029432256 -0.010380090286 -589.436454572056 -0.001425139800 -589.436584824959 -0.000130252904 -589.436590193160 -0.000005368201 -589.436473909414 0.000116283746 -589.436473806543 0.000000102871 -589.436474285227 -0.000000478683 -589.436474333704 -0.000000048477 -589.436474359844 -0.000000026140 -589.436474361727 -0.000000001883 -589.436474361882 -0.000000000155 -589.436474361969 -0.000000000087 -589.436474361981 -0.000000000012 -589.436474362 18 5.870681504069e+02 -2.900751381452e+03 9.611565491006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24576131e-01 -2.04689406e+00 -4.04196399e-01 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 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007006621 0.063200645 0.011319430 0.006671325 0.016980074 -0.005777719 0.009765672 0.004721129 0.011032485 -0.008010902 0.003454655 -0.004179075 -0.001747492 -0.001234042 0.000080162 0.013425249 -0.003718483 0.001129099 -0.006432992 -0.000749730 -0.000021792 0.004440749 0.010187528 0.000006875 -0.005416159 0.005892198 0.000009401 0.000332640 -0.005548727 0.000191916 0.005511637 -0.005100860 -0.001756468 -0.022678581 -0.002084590 0.000646319 0.013390432 -0.065751029 -0.012312962 -0.002819903 -0.001866421 -0.001622843 -0.002630756 -0.001836954 0.001704468 0.001152152 0.000571194 0.000030847 0.001171492 0.000695792 -0.000227668 -0.001301629 0.001320174 0.001365733 -0.001392251 0.001310929 -0.001361886 -0.001084266 -0.002131200 0.001271791 -0.001115211 -0.002177265 -0.001113679 0.002256176 -0.002259037 -0.001634439 0.002428790 -0.002577047 0.002268701 0.002842154 -0.003483393 -0.002054887 0.001594260 0.005615318 0.005596711 -0.003345967 -0.013430857 -0.004590519 0.065751029 0.011850016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.445917745344 -589.445935990528 -0.000018245184 -589.445935421659 0.000000568869 -589.445936124548 -0.000000702889 -589.445936126894 -0.000000002346 -589.445936129446 -0.000000002553 -589.445936129683 -0.000000000237 -589.445936129693 -0.000000000010 -589.445936129712 -0.000000000019 -589.445936130 9 5.866174956408e+02 -2.891133697784e+03 9.566112122880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 V V V V V V V V V V -18.717852 -14.049877 -14.023358 -14.014775 -10.021454 -9.937077 -9.918305 -9.913729 -9.904307 -9.901719 -9.898226 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85920 0.97679 0.84000 1.29596 1.01991 1.06526 0.44947 0.22159 0.39298 1.15992 0.83004 0.90329 0.78687 0.84230 1.12281 0.89289 -0.06605 0.21421 0.26910 1.15917 0.83119 0.83094 0.70024 0.92698 0.95648 1.21280 0.12324 0.15677 0.49889 1.15909 0.83139 0.81993 0.72149 0.96523 0.96581 1.21890 0.22673 0.17173 0.57460 1.17446 0.81388 0.75673 0.41799 0.90701 0.89568 0.75095 -0.03881 -0.08229 0.21782 1.17442 0.81381 0.75989 0.37931 0.90574 0.90967 0.77265 -0.02087 -0.06263 0.21269 1.17428 0.81422 0.72367 0.64976 0.89322 0.85427 0.92087 0.16125 0.10875 0.23816 1.17427 0.81422 0.72516 0.63661 0.84783 0.88800 0.93536 0.10007 0.13814 0.24072 1.17434 0.81426 0.72499 0.62943 0.85768 0.84920 0.92872 0.11213 0.10940 0.24158 1.17427 0.81420 0.72246 0.65969 0.84120 0.90096 0.92815 0.10503 0.16061 0.23719 1.17428 0.81421 0.72194 0.65245 0.86966 0.87331 0.92185 0.15549 0.12956 0.22625 1.17439 0.81394 0.76426 0.38859 0.89653 0.87293 0.79921 -0.02323 0.13953 0.21899 1.17451 0.81459 0.79840 0.10164 0.84304 0.86532 0.77881 0.13606 0.04652 0.15230 0.51180 0.25991 0.51178 0.25988 0.51148 0.24802 0.51149 0.24780 0.51602 0.26043 0.51602 0.26020 0.51128 0.25536 0.51127 0.25536 0.50989 0.25871 0.50991 0.25887 0.49827 0.21603 0.48777 0.16995 0.49501 0.20899 Mulliken charges: 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 O N N N C C C C C C C C C H H H H H H H H H H H H H -0.253696 0.044615 -0.396710 -0.654903 0.186567 0.155321 -0.538459 -0.500391 -0.441736 -0.543759 -0.538998 -0.045145 0.288808 0.228289 0.228342 0.240501 0.240707 0.223553 0.223772 0.233361 0.233369 0.231398 0.231224 0.285693 0.342282 0.295996 0.00000 -5.91332732e-01 -2.47108484e+00 -2.88240576e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5030 -6.2809 -0.0733 6.4586 -62.9799 -75.8296 -77.9942 -18.2022 -0.2227 -0.0396 9.2880 -3.5617 -5.7263 -18.2022 -0.2227 -0.0396 79.0205 -9.8814 -2.6309 -10.2996 -56.7793 -1.3268 -3.9829 4.2142 -1.1009 -0.3328 -2920.9050 -798.7947 -110.8311 -223.4728 -0.5890 -67.8015 -5.4345 0.7784 -4.1014 -743.7873 -627.3290 -139.1868 -2.3891 -0.5802 1.5614 0 -589.4459361 5.513E-9 1.713E-5 6.9053715,-2.6480246,-4.2573469,-13.5328784,-0.1655926,-0.0294405 C01 [X(C9H13N3O1)] -0.5913327 -2.4710848 -0.0288241 @ -0.000001843 -0.000047343 -0.000002193 0.000034180 -0.000037183 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AuxInfo=1/0/N:9,7,8,10,11,5,6,12,13,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.2,13.1/rA:26O1N2NNC3C3CCCCCC3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s10;s2s6s11;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000273835 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:9,7,8,10,11,5,6,12,13,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.2,13.1/rA:26O1N2NNC3C3CCCCCC3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s10;s2s6s11;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21449.inp" -scrdir="/scratch/" chk=000273835-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 000273835 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 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000071 0.000018 0.013843 0.003709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.573329e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.4590652797 156 364 156 48 48 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 26 26 26 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 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:9,7,8,10,11,5,6,12,13,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.2,13.1/rA:26O1N2NNC3C3CCCCCC3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s10;s2s6s11;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827389 0.000000 2.368840 1.390912 0.000000 2.332668 3.636610 2.340016 0.000000 6.386143 3.577318 4.626111 6.949789 0.000000 5.158313 2.441183 3.684986 6.018477 1.366499 0.000000 7.543765 4.829233 6.007018 8.346293 1.508835 2.395415 0.000000 5.517402 3.249363 4.632952 6.860951 2.404519 1.508211 2.549754 0.000000 7.082191 4.667703 6.010287 8.304257 2.421579 2.414849 1.579823 1.578653 0.000000 6.553502 3.779757 4.422893 6.588860 1.514605 2.401401 2.787596 3.774856 3.930840 0.000000 5.190101 2.596563 2.934692 5.026811 2.421218 2.421235 3.924343 3.922416 4.642492 1.572699 0.000000 4.142362 1.320717 2.310098 4.647334 2.329253 1.456227 3.699849 2.742661 3.867572 2.480179 1.547045 0.000000 1.256800 2.425010 1.413619 1.401170 5.935091 4.864808 7.245784 5.559014 7.050506 5.830273 4.347780 3.607199 0.000000 8.238382 5.523430 6.650088 8.969231 2.182428 3.160246 1.108897 3.320091 2.242685 3.163371 4.428505 4.371496 7.907759 0.000000 8.235839 5.520401 6.647421 8.966041 2.182053 3.157653 1.108932 3.315897 2.242797 3.164343 4.427994 4.369185 7.904907 1.770899 0.000000 5.287900 3.348878 4.701360 6.803594 3.159311 2.173432 3.314769 1.105755 2.245579 4.434152 4.413208 3.121758 5.469011 4.223937 3.829892 0.000000 5.281025 3.345698 4.698475 6.800661 3.162130 2.173902 3.319130 1.105697 2.245540 4.436785 4.413865 3.120845 5.464623 3.841062 4.224049 1.768179 0.000000 7.600690 5.312303 6.658375 8.914958 3.185404 3.179980 2.221881 2.222493 1.103928 4.645667 5.376693 4.586394 7.641640 2.965231 2.379569 2.388439 2.971580 0.000000 7.594022 5.306237 6.651571 8.908377 3.180368 3.174907 2.221362 2.221958 1.103935 4.639354 5.369386 4.579994 7.634942 2.378677 2.968671 2.974979 2.387605 1.774596 0.000000 7.212354 4.499487 5.048390 7.118936 2.187434 3.162646 3.166605 4.445077 4.437312 1.107698 2.232186 3.249445 6.444589 3.615683 3.153925 4.947567 5.257692 4.949575 5.251850 0.000000 7.211444 4.499837 5.048782 7.119885 2.187360 3.162815 3.166806 4.445558 4.435818 1.107712 2.232160 3.249764 6.444655 3.153065 3.618456 5.255902 4.951942 5.255211 4.940699 1.772365 0.000000 5.269661 2.969823 2.985769 4.820657 3.187944 3.182412 4.641842 4.632022 5.373832 2.225855 1.108659 2.204583 4.323976 4.943262 5.252999 5.227727 4.917001 6.219458 5.951628 2.970013 2.378349 0.000000 5.271512 2.970035 2.985507 4.819374 3.188509 3.183037 4.642252 4.632464 5.375861 2.225833 1.108656 2.204845 4.324288 5.252956 4.942743 4.916370 5.227786 5.962441 6.214903 2.378362 2.969585 1.784695 0.000000 3.267807 2.110907 1.028653 2.488962 4.663659 3.986167 6.135677 5.164800 6.394436 4.124338 2.553185 2.529977 2.119230 6.717775 6.715691 5.336240 5.334512 7.076346 7.069031 4.663289 4.663801 2.423177 2.422209 0.000000 2.533023 4.466297 3.261560 1.016493 7.887568 6.892149 9.251861 7.621565 9.112133 7.586773 6.030537 5.566627 2.063460 9.886381 9.883347 7.495310 7.491399 9.694110 9.687357 8.120409 8.120865 5.821063 5.820585 3.502205 0.000000 3.264476 3.953195 2.563808 1.017843 6.939461 6.175026 8.399595 7.196110 8.546856 6.361531 4.791632 4.736102 2.149872 8.979587 8.975529 7.223323 7.222809 9.190346 9.184588 6.819921 6.822683 4.478661 4.474309 2.280760 1.753243 0.000000 C9H13N3O 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 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:9,7,8,10,11,5,6,12,13,4,2,3,1/CRV:6.3,7.3,8.3,9.3,11.2,13.1/rA:26O1N2NNC3C3CCCCCC3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s10;s2s6s11;s1s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8909688 0.3693528 0.3120241 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= 5460 NPrTT= 27807 LenC2= 5016 LenP2D= 17073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.88D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -589.142463649774 -588.957996930748 0.184466719026 -589.339286954495 -0.381290023747 -589.414119380588 -0.074832426093 -589.433685930051 -0.019566549463 -589.445608581524 -0.011922651473 -589.446140492765 -0.000531911241 -589.446194756967 -0.000054264202 -589.446206760799 -0.000012003833 -589.446207620113 -0.000000859313 -589.445937316369 0.000270303743 -589.445937539437 -0.000000223068 -589.445937227368 0.000000312069 -589.445937868212 -0.000000640844 -589.445937886309 -0.000000018098 -589.445937887268 -0.000000000959 -589.445937887504 -0.000000000235 -589.445937887518 -0.000000000015 -589.445937887534 -0.000000000015 -589.445937888 19 5.866174860139e+02 -2.891133699143e+03 9.566112099623e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 5.52D+02 2.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 2.32D+02 4.33D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 3.98D-01 9.59D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.58D-04 2.65D-03. 50 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 2.52D-08 2.28D-05. 8 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 4.68D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 8.19D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.810 -10.103 124.232 -0.007 -0.019 69.089 379.281 -64.718 240.999 -0.026 -0.069 113.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.100S 2018-03-12T22:40:22.000+01:00 -18.71785 -14.04988 -14.02336 -14.01477 -10.02145 -9.93708 -9.91831 -9.91373 -9.90431 -9.90172 -9.89823 -9.89502 -9.89211 -0.95749 -0.90625 -0.82686 -0.79570 -0.74826 -0.71598 -0.64991 -0.62989 -0.59883 -0.56286 -0.53123 -0.52822 -0.50641 -0.47671 -0.44556 -0.43364 -0.43152 -0.40853 -0.38517 -0.37747 -0.35859 -0.35454 -0.34147 -0.33459 -0.32461 -0.31399 -0.31092 -0.30259 -0.29221 -0.29052 -0.23426 -0.21933 -0.21873 -0.20050 -0.17253 -0.05331 0.02010 0.02603 0.03967 0.06618 0.07721 0.08923 0.09877 0.10434 0.10814 0.12693 0.13148 0.13300 0.14487 0.15383 0.15759 0.16696 0.17001 0.19056 0.20860 0.22048 0.22195 0.22589 0.24343 0.25362 0.25821 0.26182 0.26201 0.27896 0.29022 0.29647 0.30212 0.31040 0.31424 0.31648 0.33855 0.34423 0.34697 0.36652 0.38310 0.40411 0.41256 0.42149 0.42233 0.43694 0.43909 0.45327 0.47039 0.47824 0.48881 0.50602 0.51673 0.51747 0.52403 0.53934 0.55927 0.57186 0.58136 0.60436 0.62985 0.64258 0.65402 0.66805 0.67772 0.75232 0.79791 0.80543 0.83345 0.85226 0.88704 0.90893 0.92438 0.93188 0.95432 0.97429 0.97897 1.00281 1.03908 1.04546 1.06163 1.06806 1.10673 1.11548 1.13243 1.16157 1.17499 1.21549 1.22116 1.25319 1.31664 1.36323 1.43326 1.49486 1.54910 1.66426 22.35604 22.36579 22.57783 22.58409 22.60234 22.63948 22.66855 22.69675 22.78293 31.43257 31.44855 31.55410 41.55436 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 21 22 23 24 25 26 O N N N C C C C C C C C C H H H H H H H H H H H H H -0.253699 0.044621 -0.396710 -0.654902 0.186571 0.155328 -0.538458 -0.500397 -0.441735 -0.543765 -0.538992 -0.045166 0.288813 0.228287 0.228338 0.240502 0.240711 0.223552 0.223771 0.233364 0.233370 0.231398 0.231224 0.285693 0.342282 0.295996 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 N N N C C C C C C C C C -0.253699 0.044621 -0.111016 -0.016625 0.186571 0.155328 -0.081832 -0.019184 0.005589 -0.077031 -0.076369 -0.045166 0.288813 0.00000 -6.02916704e-01 2.46845282e+00 -5.13796814e-03 2.08809562e+02 -1.01030054e+01 1.24231701e+02 -7.17936094e-03 -1.90361038e-02 6.90894138e+01 -84.0851 -0.0008 -0.0007 -0.0006 5.6825 10.1619 16.0756 30.5822 58.5337 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -84.0839 30.5350 58.5243 81.9476 120.9772 142.8241 197.0053 227.2114 243.5273 254.6500 330.8330 418.8347 436.0893 477.5872 498.8974 534.7875 548.7103 562.6474 604.6013 684.5424 705.4004 708.6415 734.0335 779.8506 811.4980 888.4089 897.8072 915.1928 965.7730 977.5832 977.9364 1010.3978 1035.0978 1038.8725 1058.5696 1106.7386 1118.1882 1149.7435 1183.1971 1183.4838 1205.4703 1231.0812 1237.3465 1251.7673 1280.6408 1290.5019 1293.2017 1338.8141 1413.8925 1444.8274 1457.0108 1464.9790 1469.3257 1483.2908 1502.5110 1600.3216 1602.3089 1653.8879 1679.3796 2962.5504 2967.0187 2981.5630 2997.9798 3000.0340 3008.5674 3021.3770 3030.8285 3040.9180 3080.3229 3408.4941 3537.8152 3697.5115 1.5864 3.8862 3.8089 4.8471 1.9740 3.4957 2.1865 5.3405 1.3885 6.0006 3.1945 3.4706 1.9669 1.2626 3.6459 1.6361 5.2894 2.0592 5.5204 5.3164 6.2929 8.5591 1.1356 5.4123 1.3584 3.0639 1.4190 3.1307 4.1880 3.3869 1.6209 3.2837 2.6010 1.8346 5.0366 4.1065 1.1280 1.2770 1.2313 1.4049 1.1168 1.0746 1.3647 1.5843 1.6244 2.2670 1.5509 3.4970 4.3791 1.1049 1.0908 1.1039 1.0821 1.1008 1.9515 1.7150 3.0949 7.3878 5.3724 1.0591 1.0580 1.0610 1.0599 1.1015 1.1024 1.0619 1.1023 1.1027 1.1047 1.0749 1.0459 1.1034 0.0066 0.0021 0.0077 0.0192 0.0170 0.0420 0.0500 0.1624 0.0485 0.2293 0.2060 0.3587 0.2204 0.1697 0.5347 0.2757 0.9383 0.3841 1.1889 1.4678 1.8449 2.5324 0.3605 1.9393 0.5271 1.4248 0.6739 1.5450 2.3015 1.9070 0.9133 1.9751 1.6419 1.1666 3.3253 2.9635 0.8310 0.9946 1.0156 1.1594 0.9562 0.9596 1.2310 1.4626 1.5696 2.2245 1.5282 3.6930 5.1578 1.3590 1.3644 1.3958 1.3764 1.4270 2.5956 2.5878 4.6815 11.9062 8.9272 5.4765 5.4875 5.5573 5.6125 5.8410 5.8789 5.7113 5.9658 6.0076 6.1759 7.3580 7.7126 8.8879 0.1999 16.3143 1.8147 7.5146 1.6470 0.0423 2.3258 1.8636 22.3076 0.2301 9.1247 0.8980 179.5554 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