Gaussian 09 GINC-KIMIK2072 CBGUSER 000250940 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14999999999986 0 1 AuxInfo=1/0/N:17,16,14,13,15,11,9,8,10,18,12,7,5,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1,18.1/rA:29O1O1NN2N2NNC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s4;s5s8;s4;s3;s1s3s10;s8;s9;s5s10;s13;s14s16;s2s6s11;s11;s11;s3;s13;s14;s15;s16;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10788.inp" -scrdir="/scratch/" chk=000250940.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 000250940 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 13 13 14 14 15 16 16 17 12 18 11 12 21 8 10 9 15 7 18 27 28 29 9 13 14 12 15 18 19 20 16 22 17 23 24 17 25 26 1.2261 1.2202 1.4714 1.3856 1.0209 1.3871 1.33 1.3913 1.3255 1.4177 1.3907 1.0356 1.0309 1.0308 1.4325 1.4327 1.431 1.5084 1.4502 1.5364 1.117 1.1194 1.371 1.0915 1.3716 1.0925 1.1028 1.4294 1.0913 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 8 9 7 7 18 6 6 28 4 4 9 5 5 8 4 4 12 3 3 3 18 18 19 1 1 3 8 8 16 9 9 17 5 5 10 13 13 17 14 14 16 2 2 6 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 21 21 10 15 18 27 27 28 29 29 9 13 13 8 14 14 12 15 15 18 19 20 19 20 20 3 10 10 16 22 22 17 23 23 10 24 24 17 25 25 16 26 26 6 11 11 120.3151 117.3817 122.008 117.3904 117.7615 122.4362 113.2291 123.6705 110.0772 109.1857 105.4356 120.5714 119.7992 119.6294 120.7181 119.8129 119.469 120.2337 122.2083 117.5565 111.7274 109.5362 110.3569 108.2042 110.0073 106.8631 121.5378 121.1846 117.2697 119.3395 118.4809 122.1796 119.4229 118.3149 122.2622 121.3499 119.1437 119.5062 121.0329 120.5983 118.3687 121.1062 120.5406 118.3531 121.534 122.8882 115.5322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 21 21 21 11 11 21 21 10 10 8 8 15 15 9 9 18 18 27 27 7 7 27 27 4 4 13 13 4 4 9 9 5 5 8 8 4 4 15 15 4 4 12 12 3 3 19 19 20 20 8 8 22 22 9 9 23 23 13 13 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 11 11 12 12 12 12 8 8 10 10 9 9 15 15 7 7 7 7 18 18 18 18 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 18 19 20 18 19 20 1 10 1 10 9 13 12 15 8 14 10 24 28 29 28 29 2 11 2 11 5 14 5 14 16 22 16 22 17 23 17 23 1 3 1 3 5 24 5 24 2 6 2 6 2 6 17 25 17 25 16 26 16 26 14 26 14 26 81.4976 -158.6188 -41.2337 -92.3867 27.4969 144.8819 -0.1684 178.82 173.4264 -7.5853 0.1023 -179.8756 179.5863 0.0612 -0.0169 179.9146 0.1805 -179.652 -49.0888 66.2023 121.8828 -122.8261 -3.9908 178.3956 -174.0128 8.3736 -0.1307 179.9376 179.8472 -0.0845 -179.9568 0.1011 0.0651 -179.8771 -179.8832 0.0719 0.0492 -179.9958 -172.8729 8.1349 6.6738 -172.3183 -0.2141 179.6177 -179.7513 0.0806 108.3034 -74.1188 -12.3602 165.2176 -128.766 48.8117 -0.0107 -179.9764 179.9293 -0.0364 0.0055 179.9725 -179.9477 0.0193 -0.0254 -179.9931 179.9411 -0.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7307 LenP2D= 24034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.42D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00655 0.00834 0.01032 0.01218 0.01460 0.01530 0.01634 0.01676 0.01692 0.01718 0.01831 0.01924 0.01938 0.01943 0.02082 0.02087 0.02165 0.02223 0.02280 0.02480 0.03569 0.04896 0.05158 0.05852 0.06502 0.09984 0.13869 0.14187 0.15676 0.15986 0.15999 0.16000 0.16000 0.16029 0.16134 0.16428 0.21892 0.22003 0.22288 0.22444 0.22958 0.23456 0.24436 0.24536 0.24752 0.24970 0.25017 0.25303 0.26470 0.28415 0.31126 0.31809 0.31922 0.33469 0.33769 0.34523 0.34630 0.34642 0.34687 0.34879 0.38027 0.38773 0.40016 0.40930 0.41211 0.42122 0.42642 0.42923 0.44414 0.45606 0.46547 0.46864 0.48298 0.48757 0.50267 0.54299 0.57369 0.58475 0.82574 0.92228 RFO step: Lambda=-3.63231062D-07. 1 2 3 0.00229042 0.00000231 0.00000000 0.00000095 0.00000020 0.00000020 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 R28 R29 R30 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 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 2.42000 2.39475 2.77455 2.58970 1.94003 2.61769 2.55407 2.63219 2.54333 2.68948 2.61377 1.95079 1.94698 1.94638 2.74623 2.70059 2.69810 2.84431 2.71790 2.93299 2.07922 2.09005 2.63994 2.06803 2.64137 2.06762 2.06636 2.70956 2.06949 2.06951 2.13207 2.12053 2.03058 2.04320 2.03617 2.13541 2.04638 2.09428 1.92625 1.92704 1.92381 2.10235 2.09251 2.08832 2.11660 2.08252 2.08406 2.05489 2.13542 2.09287 1.98563 1.90420 1.89225 1.86779 1.90427 1.90874 2.15752 2.12780 1.99787 2.08879 2.06630 2.12809 2.09141 2.05909 2.13268 2.13262 2.06666 2.08391 2.10700 2.09295 2.08324 2.10678 2.09346 2.08295 2.16013 2.13990 1.98313 1.39673 -2.80250 -0.72517 -1.74052 0.34344 2.42077 -0.05019 3.09484 3.08727 -0.05089 0.00329 -3.13910 3.13718 -0.00001 -0.00033 3.13959 0.00368 -3.13936 -0.90561 1.22570 2.10800 -2.04387 -0.04835 3.10134 -3.05855 0.09114 -0.00327 3.14000 3.13912 -0.00080 -3.14043 0.00188 0.00038 -3.14050 -3.13934 0.00116 0.00061 3.14111 -3.12071 0.01751 0.01658 -3.12838 -0.00373 3.13933 -3.14081 0.00224 1.94934 -1.20024 -0.15518 2.97842 -2.21863 0.91497 0.00023 -3.14096 3.14109 -0.00011 0.00000 3.14101 -3.14045 0.00055 -0.00043 -3.14145 3.14077 -0.00025 -0.00014 0.00014 -0.00004 0.00007 0.00008 0.00005 -0.00011 0.00007 -0.00003 0.00019 0.00003 0.00004 0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00005 0.00003 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00003 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-0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00009 -0.00002 0.00003 -0.00009 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00010 -0.00016 -0.00017 -0.00032 -0.00038 -0.00039 -0.00025 -0.00012 -0.00004 0.00009 0.00004 0.00005 0.00003 -0.00009 -0.00005 -0.00003 0.00001 0.00003 0.00004 0.00007 0.00010 0.00013 0.00019 -0.00023 0.00012 -0.00029 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00056 -0.00069 -0.00045 -0.00057 0.00006 0.00004 -0.00006 -0.00008 -0.00007 0.00034 -0.00004 0.00037 0.00003 0.00044 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00027 0.00019 -0.00008 0.00016 0.00012 0.00016 -0.00026 0.00016 -0.00009 0.00060 0.00015 0.00000 0.00017 0.00015 -0.00017 -0.00005 -0.00002 0.00042 0.00023 -0.00003 0.00001 0.00001 0.00011 0.00001 0.00012 0.00000 0.00005 0.00007 0.00001 0.00001 0.00027 -0.00033 0.00005 -0.00002 -0.00004 -0.00011 0.00009 0.00010 -0.00023 -0.00012 -0.00020 0.00002 -0.00015 0.00013 0.00002 -0.00001 -0.00001 0.00030 0.00005 -0.00035 0.00034 -0.00017 0.00009 0.00019 -0.00047 0.00002 0.00029 0.00024 -0.00052 -0.00006 -0.00022 0.00028 -0.00002 -0.00020 0.00022 -0.00003 0.00020 -0.00017 -0.00004 0.00026 -0.00022 0.00000 0.00023 -0.00023 -0.00011 0.00013 -0.00002 -0.00198 -0.00164 -0.00167 -0.00036 -0.00002 -0.00005 0.00141 -0.00118 -0.00013 -0.00272 0.00004 0.00043 0.00043 -0.00092 0.00012 0.00041 -0.00099 0.00035 0.00150 0.00101 0.00228 0.00179 0.00028 -0.00033 -0.00052 -0.00113 0.00037 0.00008 -0.00001 -0.00031 -0.00014 -0.00022 0.00024 0.00016 -0.00010 -0.00012 0.00020 0.00017 -0.00195 0.00059 -0.00064 0.00190 0.00147 0.00012 0.00010 -0.00126 0.00038 0.00099 0.00026 0.00086 0.00038 0.00098 -0.00006 -0.00011 0.00002 -0.00003 -0.00001 -0.00007 0.00002 -0.00004 -0.00006 -0.00001 -0.00001 0.00004 -0.00025 0.00018 -0.00006 0.00012 0.00010 0.00013 -0.00023 0.00014 -0.00008 0.00053 0.00014 0.00000 0.00016 0.00014 -0.00015 -0.00005 -0.00002 0.00041 0.00022 -0.00001 0.00000 0.00000 0.00011 0.00001 0.00011 0.00001 0.00004 0.00008 0.00001 0.00001 0.00035 -0.00034 -0.00001 -0.00002 -0.00004 -0.00011 0.00012 0.00007 -0.00026 -0.00014 -0.00016 0.00002 -0.00015 0.00013 0.00003 -0.00002 -0.00001 0.00028 0.00005 -0.00032 0.00043 -0.00020 0.00012 0.00011 -0.00047 0.00000 0.00028 0.00026 -0.00053 -0.00006 -0.00021 0.00027 -0.00002 -0.00020 0.00022 -0.00002 0.00018 -0.00016 -0.00004 0.00025 -0.00021 0.00000 0.00022 -0.00022 -0.00009 0.00009 0.00000 -0.00207 -0.00180 -0.00184 -0.00068 -0.00040 -0.00044 0.00116 -0.00130 -0.00017 -0.00263 0.00009 0.00048 0.00047 -0.00100 0.00006 0.00038 -0.00098 0.00038 0.00154 0.00108 0.00238 0.00192 0.00047 -0.00056 -0.00040 -0.00143 0.00040 0.00008 0.00001 -0.00031 -0.00014 -0.00022 0.00025 0.00017 -0.00012 -0.00014 0.00019 0.00017 -0.00252 -0.00010 -0.00109 0.00133 0.00153 0.00016 0.00003 -0.00134 0.00031 0.00133 0.00022 0.00124 0.00041 0.00143 -0.00006 -0.00011 0.00001 -0.00003 -0.00001 -0.00006 0.00001 -0.00004 -0.00006 0.00000 -0.00001 0.00004 2.41975 2.39493 2.77449 2.58982 1.94013 2.61782 2.55384 2.63233 2.54325 2.69001 2.61391 1.95079 1.94713 1.94652 2.74608 2.70055 2.69808 2.84471 2.71812 2.93298 2.07922 2.09005 2.64004 2.06805 2.64148 2.06763 2.06640 2.70964 2.06950 2.06952 2.13242 2.12019 2.03057 2.04318 2.03613 2.13531 2.04651 2.09436 1.92600 1.92690 1.92365 2.10237 2.09236 2.08845 2.11663 2.08250 2.08406 2.05517 2.13546 2.09255 1.98606 1.90401 1.89237 1.86790 1.90380 1.90875 2.15779 2.12805 1.99734 2.08873 2.06609 2.12836 2.09139 2.05889 2.13291 2.13259 2.06684 2.08375 2.10696 2.09320 2.08303 2.10677 2.09368 2.08273 2.16005 2.13998 1.98313 1.39466 -2.80429 -0.72701 -1.74120 0.34304 2.42032 -0.04903 3.09354 3.08710 -0.05352 0.00337 -3.13862 3.13764 -0.00101 -0.00027 3.13997 0.00270 -3.13897 -0.90407 1.22678 2.11038 -2.04195 -0.04788 3.10078 -3.05894 0.08972 -0.00287 3.14008 3.13913 -0.00111 -3.14057 0.00166 0.00062 -3.14033 -3.13946 0.00101 0.00080 3.14128 -3.12323 0.01741 0.01550 -3.12705 -0.00219 3.13949 -3.14078 0.00090 1.94966 -1.19891 -0.15496 2.97965 -2.21822 0.91639 0.00017 -3.14107 3.14110 -0.00014 -0.00001 3.14094 -3.14044 0.00052 -0.00049 -3.14145 3.14075 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000035 0.007791 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.551053e-07 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 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 13 13 14 14 15 16 16 17 12 18 11 12 21 8 10 9 15 7 18 27 28 29 9 13 14 12 15 18 19 20 16 22 17 23 24 17 25 26 1.2806 1.2672 1.4682 1.3704 1.0266 1.3852 1.3516 1.3929 1.3459 1.4232 1.3831 1.0323 1.0303 1.03 1.4532 1.4291 1.4278 1.5051 1.4382 1.5521 1.1003 1.106 1.397 1.0944 1.3978 1.0941 1.0935 1.4338 1.0951 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 11 11 12 8 9 7 7 18 6 6 28 4 4 9 5 5 8 4 4 12 3 3 3 18 18 19 1 1 3 8 8 16 9 9 17 5 5 10 13 13 17 14 14 16 2 2 6 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 21 21 10 15 18 27 27 28 29 29 9 13 13 8 14 14 12 15 15 18 19 20 19 20 20 3 10 10 16 22 22 17 23 23 10 24 24 17 25 25 16 26 26 6 11 11 122.1586 121.4974 116.3436 117.0669 116.6641 122.3501 117.2491 119.9935 110.366 110.411 110.2261 120.456 119.892 119.652 121.2723 119.3195 119.4081 117.7366 122.3503 119.9126 113.7684 109.1028 108.418 107.0168 109.1067 109.3629 123.6166 121.9137 114.4693 119.6791 118.3904 121.9304 119.8292 117.977 122.1938 122.1898 118.4109 119.3992 120.7221 119.917 119.3609 120.7095 119.9464 119.3441 123.7665 122.607 113.6248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 12 21 21 21 11 11 21 21 10 10 8 8 15 15 9 9 18 18 27 27 7 7 27 27 4 4 13 13 4 4 9 9 5 5 8 8 4 4 15 15 4 4 12 12 3 3 19 19 20 20 8 8 22 22 9 9 23 23 13 13 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 11 11 11 11 11 11 12 12 12 12 8 8 10 10 9 9 15 15 7 7 7 7 18 18 18 18 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 18 19 20 18 19 20 1 10 1 10 9 13 12 15 8 14 10 24 28 29 28 29 2 11 2 11 5 14 5 14 16 22 16 22 17 23 17 23 1 3 1 3 5 24 5 24 2 6 2 6 2 6 17 25 17 25 16 26 16 26 14 26 14 80.0269 -160.5712 -41.5491 -99.7244 19.6776 138.6997 -2.8758 177.3212 176.8875 -2.9155 0.1883 -179.8573 179.7469 -0.0003 -0.019 179.8852 0.2109 -179.8719 -51.8874 70.2277 120.7796 -117.1053 -2.7702 177.6938 -175.2418 5.2222 -0.1873 179.9086 179.8582 -0.0459 -179.9331 0.1076 0.0216 -179.9376 -179.871 0.0663 0.035 179.9724 -178.8034 1.0033 0.9502 -179.243 -0.2135 179.8701 -179.9554 0.1282 111.6891 -68.7687 -8.8914 170.6507 -127.1184 52.4237 0.0135 -179.9638 179.9712 -0.0061 -0.0002 179.9664 -179.9348 0.0318 -0.0248 -179.9916 179.9526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 234.14999999999986 AuxInfo=1/0/N:17,16,14,13,15,11,9,8,10,18,12,7,5,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1,18.1/rA:29O1O1NN2N2NNC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s4;s5s8;s4;s3;s1s3s10;s8;s9;s5s10;s13;s14s16;s2s6s11;s11;s11;s3;s13;s14;s15;s16;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.497259 0.000000 2.280408 3.365374 0.000000 3.567307 5.770222 2.819211 0.000000 4.151674 7.835548 4.885624 2.848688 0.000000 2.913718 2.279898 3.112758 5.322223 6.623249 0.000000 4.093593 2.794705 4.410712 6.353055 7.508872 1.417684 0.000000 4.705334 7.091802 4.204599 1.387100 2.454375 6.599756 7.543403 0.000000 4.940420 8.026776 5.067683 2.448930 1.391330 7.167870 8.060439 1.432479 0.000000 2.386202 5.519144 2.471892 1.330017 2.420756 4.595002 5.669380 2.321736 2.728057 0.000000 2.778701 2.426019 1.471374 4.289624 6.211692 2.477158 3.818955 5.675628 6.508561 3.842543 0.000000 1.226104 4.299019 1.385550 2.462649 3.761563 3.274839 4.502945 3.723650 4.234157 1.508417 2.478455 0.000000 5.983184 7.739213 5.087820 2.439630 3.753888 7.594723 8.493733 1.432675 2.476650 3.636729 6.520170 4.902264 0.000000 6.347943 9.379151 6.463055 3.745823 2.442001 8.556591 9.390058 2.473202 1.431020 4.158383 7.915840 5.665071 2.844770 0.000000 2.827344 6.690118 3.771906 2.434744 1.325504 5.386371 6.346365 2.741096 2.326113 1.450170 5.004379 2.530267 4.173002 3.637249 0.000000 7.124527 9.078798 6.419343 3.682356 4.204427 8.855185 9.704231 2.420153 2.813099 4.741888 7.865646 6.117279 1.371022 2.439259 4.963258 0.000000 7.281055 9.824741 7.013188 4.197103 3.686384 9.285227 10.110492 2.810003 2.420204 4.952227 8.484485 6.439458 2.437912 1.371560 4.746295 1.429381 0.000000 3.305044 1.220243 2.489822 5.034566 6.864329 1.390657 2.461430 6.388307 7.194610 4.573295 1.536407 3.235391 7.212596 8.588980 5.656182 8.544696 9.161602 0.000000 3.824256 2.558075 2.124079 4.777637 6.970762 3.383677 4.609503 6.135617 7.113324 4.574521 1.116964 3.369986 6.794845 8.478571 5.835195 8.157293 8.913877 2.163421 0.000000 2.573729 3.189433 2.136294 4.820568 6.343770 2.699415 4.077904 6.172598 6.830149 4.132987 1.119351 2.682957 7.149055 8.251109 5.073406 8.454792 8.944557 2.188675 1.796087 0.000000 3.199022 3.630145 1.020947 2.494199 5.022642 3.860333 5.046697 3.827101 4.919239 2.664382 2.142205 2.112258 4.464448 6.236390 4.097814 5.829529 6.595926 3.043880 2.365075 2.984950 0.000000 6.173397 7.288888 4.886321 2.653797 4.626026 7.463059 8.363382 2.176123 3.455916 3.975835 6.229987 5.002337 1.091548 3.936162 4.812526 2.159910 3.442205 6.905130 6.351538 6.971067 4.096219 0.000000 6.786754 10.136563 7.207924 4.618016 2.652329 9.119068 9.913691 3.452959 2.173611 4.795419 8.626945 6.266688 3.937142 1.092536 3.970545 3.444712 2.162076 9.280291 9.262589 8.865185 7.091916 5.028412 0.000000 2.507368 6.789805 4.087445 3.413122 2.096846 5.185808 6.104906 3.843035 3.334408 2.212316 5.089117 2.717484 5.275312 4.535612 1.102763 6.045162 5.735242 5.667170 6.022583 4.951912 4.639105 5.891731 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85930 0.96446 0.84866 1.23109 1.10871 1.08255 0.36623 0.28130 0.38829 1.13244 0.85927 0.97142 0.82732 1.08716 1.08292 1.24239 0.34084 0.25852 0.42953 1.15916 0.83112 0.82502 0.71491 0.97011 1.01198 1.12660 0.15170 0.17782 0.39998 1.15973 0.83027 0.88455 0.76651 0.97343 1.09416 0.86296 -0.01150 0.17663 0.27641 1.15978 0.83023 0.89186 0.76449 0.98916 1.07807 0.84816 -0.03766 0.19183 0.27172 1.15922 0.83115 0.83176 0.70257 1.07641 1.03931 0.96382 0.34258 0.23482 0.19346 1.15950 0.83092 0.85971 0.78072 0.92291 1.14105 0.95187 0.16433 0.39993 0.28613 1.17434 0.81394 0.76741 0.36658 0.85898 0.93330 0.80204 0.04494 -0.02906 0.19344 1.17436 0.81391 0.76889 0.36897 0.92462 0.86425 0.80122 -0.07133 0.10033 0.19164 1.17437 0.81394 0.77075 0.43041 0.90282 0.88470 0.79480 -0.03302 0.02798 0.20923 1.17428 0.81422 0.72885 0.68655 0.76914 0.98159 0.90023 0.03633 0.23888 0.15512 1.17445 0.81392 0.79233 0.22667 0.90595 0.83777 0.78036 0.09710 0.04811 0.12452 1.17437 0.81400 0.75719 0.54230 0.92536 0.91845 0.78063 0.04558 0.16753 0.21455 1.17438 0.81400 0.75770 0.54318 0.90273 0.94427 0.77593 0.08863 0.09949 0.21150 1.17440 0.81407 0.77127 0.53085 0.88376 0.95036 0.75348 0.13213 0.18812 0.18814 1.17440 0.81411 0.75884 0.52200 0.92412 0.92447 0.76778 0.02065 0.10556 0.19692 1.17440 0.81411 0.75879 0.52621 0.94032 0.90724 0.76732 0.15104 -0.03926 0.20745 1.17452 0.81410 0.79511 0.21218 0.81237 0.83820 0.85291 0.12744 0.06050 0.10992 0.50295 0.25103 0.50045 0.24498 0.48515 0.17549 0.51276 0.22202 0.51108 0.22082 0.50520 0.21172 0.51643 0.24138 0.51625 0.24158 0.47284 0.14666 0.49991 0.20424 0.50084 0.20287 -3.8417 -1.9922 -1.0955 4.4641 -95.8239 -109.4255 -102.1830 10.4942 -3.5024 -2.1163 6.6536 -6.9480 0.2944 10.4942 -3.5024 -2.1163 -174.9764 -3.1690 11.7233 -63.5356 6.3528 32.0020 -3.1031 -6.4895 4.8243 -18.5108 -6287.6189 -931.9015 -516.6044 259.9960 197.6464 75.2255 -61.7422 165.4641 -79.2088 -1434.6576 -1234.6511 -241.4940 -127.5365 95.2750 -72.0515 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 0 0 0 234.14999999999986 AuxInfo=1/0/N:17,16,14,13,15,11,9,8,10,18,12,7,5,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1,18.1/rA:29O1O1NN2N2NNC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s4;s5s8;s4;s3;s1s3s10;s8;s9;s5s10;s13;s14s16;s2s6s11;s11;s11;s3;s13;s14;s15;s16;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624519 0.000000 2.336921 3.463474 0.000000 3.621526 5.824287 2.702368 0.000000 4.249546 7.933790 4.856535 2.878445 0.000000 2.894587 2.338256 3.075379 5.313894 6.661400 0.000000 4.041589 2.853446 4.391611 6.402711 7.547507 1.423210 0.000000 4.769453 7.129302 4.087558 1.385221 2.480654 6.600915 7.606072 0.000000 5.019980 8.089611 4.989008 2.464042 1.392897 7.188761 8.116466 1.453243 0.000000 2.437894 5.610340 2.419138 1.351558 2.437687 4.586748 5.679166 2.334388 2.737281 0.000000 2.866909 2.476817 1.468228 4.163751 6.226214 2.458173 3.812972 5.547658 6.446093 3.811320 0.000000 1.280608 4.400592 1.370413 2.446571 3.796720 3.248900 4.481938 3.711868 4.241994 1.505143 2.485084 0.000000 6.038811 7.751467 4.952266 2.436039 3.772326 7.591730 8.577982 1.429093 2.491818 3.650084 6.342254 4.882528 0.000000 6.426613 9.427198 6.374591 3.755342 2.434417 8.579527 9.455165 2.487592 1.427772 4.164436 7.838708 5.669412 2.861336 0.000000 2.903805 6.781586 3.742163 2.444501 1.345870 5.395933 6.343815 2.751537 2.331109 1.438249 5.025173 2.548150 4.179775 3.641339 0.000000 7.212564 9.111142 6.314592 3.705830 4.233034 8.885651 9.820286 2.443550 2.840195 4.777846 7.722928 6.127692 1.396994 2.461011 4.991780 0.000000 7.378903 9.871392 6.924653 4.222342 3.709333 9.325560 10.216288 2.837122 2.444915 4.984445 8.383453 6.458573 2.460508 1.397753 4.776018 1.433836 0.000000 3.380366 1.267247 2.530122 5.035071 6.927442 1.383146 2.458716 6.383023 7.220227 4.610441 1.552072 3.280739 7.184468 8.605240 5.708098 8.544358 9.178973 0.000000 3.903280 2.562276 2.103251 4.567830 6.928089 3.352730 4.594334 5.909873 6.970078 4.497791 1.100277 3.353200 6.494009 8.310325 5.814395 7.888489 8.700969 2.149201 0.000000 2.651604 3.212878 2.098822 4.671013 6.388804 2.678762 4.061315 6.033957 6.778770 4.090305 1.106005 2.666941 6.947703 8.189401 5.123228 8.297030 8.846705 2.180816 1.800221 0.000000 3.220113 3.850248 1.026620 2.221931 4.830895 3.900013 5.122293 3.545948 4.672088 2.491059 2.187387 2.044654 4.182144 5.975717 3.925826 5.573535 6.340095 3.181442 2.392696 2.964631 0.000000 6.218186 7.286638 4.740307 2.650509 4.649739 7.450694 8.455023 2.174203 3.474762 3.993383 6.013416 4.976342 1.094357 3.955512 4.820973 2.183197 3.465028 6.859715 5.996445 6.715786 3.830726 0.000000 6.865788 10.189700 7.131205 4.627663 2.634841 9.145027 9.966192 3.468436 2.168263 4.796381 8.576275 6.274494 3.955214 1.094139 3.971899 3.466973 2.186427 9.304809 9.129847 8.843446 6.840137 5.049224 0.000000 2.586938 6.901280 4.095795 3.415721 2.099395 5.204531 6.076723 3.844221 3.327901 2.192777 5.174000 2.748243 5.272846 4.528959 1.093470 6.063730 5.754871 5.744069 6.083571 5.091620 4.517014 5.891304 4.668755 0.000000 8.176011 9.718732 7.084266 4.594728 5.327887 9.698576 10.621883 3.438944 3.935140 5.758661 8.439103 7.040664 2.162624 3.443294 6.065743 1.095128 2.189747 9.256174 8.492493 9.070084 6.257250 2.522060 4.364436 7.144168 0.000000 8.431708 10.940490 8.019531 5.317294 4.594922 10.395943 11.256297 3.932088 3.439825 6.057267 9.477611 7.540259 3.442580 2.163630 5.754031 2.189572 1.095138 10.263965 9.782393 9.937197 7.424637 4.361434 2.527480 6.682600 2.507464 0.000000 1.995352 3.250370 2.886017 4.925037 5.937066 1.032314 2.106318 6.175504 6.606383 3.994022 2.577915 2.651268 7.297696 8.007008 4.632679 8.549953 8.862727 2.099125 3.633454 2.532838 3.822582 7.286730 8.496145 4.316524 9.434650 9.926726 0.000000 4.552146 2.773309 4.564508 6.364806 7.641730 2.026734 1.030296 7.504864 8.082064 5.804760 4.129274 4.762198 8.366910 9.366784 6.529800 9.582045 10.035370 2.695360 4.803297 4.612277 5.126518 8.198046 9.921041 6.393804 10.326279 11.053881 2.786558 0.000000 4.764108 2.962660 5.051299 7.265077 8.489654 2.027027 1.029978 8.513878 9.065606 6.552080 4.213004 5.260580 9.461544 10.423004 7.251451 10.735408 11.173083 2.810191 4.869255 4.348629 5.803270 9.280343 10.944290 6.947173 11.517117 12.223625 2.768888 1.690006 0.000000 1.0573901 0.1785624 0.1642025 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7296 LenP2D= 24021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -848.605563622061 -848.559969481291 0.045594140770 -848.598074296948 -0.038104815657 -847.072372552602 1.525701744346 -848.816500374102 -1.744127821500 -848.739011507527 0.077488866575 -848.868861524321 -0.129850016794 -848.891218755055 -0.022357230734 -848.895732348032 -0.004513592977 -848.896068410546 -0.000336062514 -848.896113896833 -0.000045486287 -848.896127123443 -0.000013226610 -848.896129520848 -0.000002397404 -848.896051795854 0.000077724993 -848.896051499233 0.000000296621 -848.896052059352 -0.000000560119 -848.896052120909 -0.000000061556 -848.896052154511 -0.000000033602 -848.896052155413 -0.000000000902 -848.896052155466 -0.000000000054 -848.896052155479 -0.000000000013 -848.896052155465 0.000000000015 -848.896052155 22 8.455678431132e+02 -4.404109413824e+03 1.498251190084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51145901e+00 -7.83789938e-01 -4.31017923e-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 27 28 29 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.035190249 0.059853755 0.015453098 0.032699779 -0.061582725 0.002973534 0.000060234 -0.000258368 -0.002586560 -0.003279615 -0.014518251 -0.004372042 -0.016211461 0.006133228 0.005963766 -0.012768450 0.016030989 0.000283320 0.009812954 -0.009016288 0.003502063 0.003038112 -0.010023214 -0.003562430 -0.003867334 0.006670795 0.003010293 0.007184263 0.014219410 0.002292261 -0.000170915 0.005305126 -0.011969301 -0.029528365 -0.057135718 -0.017339804 0.021003950 0.002124744 -0.005087771 0.011940365 0.018513938 0.002066755 0.016754274 -0.000543630 -0.004098725 -0.018956878 -0.003833337 0.004056401 -0.013124095 -0.015139993 -0.000769971 -0.019671743 0.054053692 -0.000971750 -0.002109104 0.003874867 0.009176937 -0.004873423 -0.005700942 0.005967640 -0.007699031 0.002445992 0.002446952 0.001481999 -0.001062576 -0.000714145 0.000432227 0.001332927 0.000281323 -0.003227796 -0.005043727 -0.000696549 -0.000688477 -0.002768648 -0.000610472 -0.002441415 0.000762443 0.000883919 0.000924393 -0.008115820 -0.007798617 -0.005542684 -0.001193246 0.003269686 0.003637986 0.004614578 -0.001049813 0.061582725 0.015928771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.908967375545 -848.909006511231 -0.000039135687 -848.909001039805 0.000005471426 -848.909007275204 -0.000006235399 -848.909007428468 -0.000000153263 -848.909007464147 -0.000000035679 -848.909007469285 -0.000000005138 -848.909007469646 -0.000000000361 -848.909007469674 -0.000000000029 -848.909007469690 -0.000000000016 -848.909007470 10 8.450330882456e+02 -4.392812874800e+03 1.492889653838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13250 0.85922 0.96759 0.87274 1.21035 1.08913 1.08124 0.37757 0.30509 0.40841 1.13253 0.85919 0.97492 0.84927 1.09675 1.06359 1.21333 0.36058 0.27951 0.43457 1.15915 0.83112 0.82608 0.70929 0.98135 1.01153 1.12027 0.15119 0.16495 0.39839 1.15975 0.83026 0.88351 0.78239 0.97526 1.06753 0.87844 0.01250 0.17951 0.28825 1.15985 0.83017 0.89524 0.78281 0.97987 1.05723 0.85667 -0.02409 0.18916 0.27564 1.15922 0.83116 0.83162 0.70508 1.06239 1.03692 0.97981 0.32504 0.21592 0.21435 1.15942 0.83105 0.85175 0.76987 0.91642 1.17419 0.93859 0.16351 0.43915 0.26082 1.17436 0.81395 0.76816 0.36848 0.85869 0.92450 0.80323 0.04987 -0.03427 0.18432 1.17438 0.81392 0.76929 0.37670 0.92392 0.85653 0.80052 -0.07634 0.10346 0.19192 1.17438 0.81395 0.77076 0.42017 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H H H H H H H H H H H -0.303842 -0.264244 -0.353313 -0.057386 -0.002565 -0.361507 -0.504780 0.088718 0.065711 0.085091 -0.484039 0.188328 -0.337500 -0.307174 -0.380369 -0.210901 -0.213350 0.206752 0.250029 0.258121 0.349630 0.262827 0.267609 0.287413 0.240887 0.241248 0.384698 0.302086 0.301821 0.00000 -1.76523304e+00 -7.87907013e-01 -3.95301852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4868 -2.0027 -1.0048 5.0151 -96.4181 -111.5155 -102.0111 11.9689 -2.0367 -1.2877 6.8968 -8.2006 1.3038 11.9689 -2.0367 -1.2877 -183.3563 -3.3261 14.0208 -74.6546 15.3390 35.1264 -1.5140 -6.9762 1.9314 -18.2029 -6272.9550 -974.7321 -483.0740 343.1409 213.9682 82.5031 -80.9001 165.4220 -104.8939 -1489.2706 -1222.7255 -244.1911 -120.7118 89.0327 -67.6023 0 -848.9090075 7.417E-9 6.834E-5 5.1275837,-6.0969196,0.9693359,8.898551,-1.5142069,-0.9573535 C01 [X(C11H11N5O2)] -1.765233 -0.787907 -0.3953019 @ -0.000109445 -0.000091024 -0.000030851 0.000078833 -0.000118698 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0.000004960 -0.000000484 234.14999999999986 AuxInfo=1/0/N:17,16,14,13,15,11,9,8,10,18,12,7,5,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1,18.1/rA:29O1O1NN2N2NNC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s4;s5s8;s4;s3;s1s3s10;s8;s9;s5s10;s13;s14s16;s2s6s11;s11;s11;s3;s13;s14;s15;s16;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000250940 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14999999999986 0 1 AuxInfo=1/0/N:17,16,14,13,15,11,9,8,10,18,12,7,5,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1,18.1/rA:29O1O1NN2N2NNC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s4;s5s8;s4;s3;s1s3s10;s8;s9;s5s10;s13;s14s16;s2s6s11;s11;s11;s3;s13;s14;s15;s16;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11419.inp" -scrdir="/scratch/" chk=000250940-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 000250940 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000232 0.000080 0.042658 0.009055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.721581e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.9811264090 202 476 202 64 64 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 29 29 29 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 0 0 0 234.14999999999986 AuxInfo=1/0/N:17,16,14,13,15,11,9,8,10,18,12,7,5,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1,18.1/rA:29O1O1NN2N2NNC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s4;s5s8;s4;s3;s1s3s10;s8;s9;s5s10;s13;s14s16;s2s6s11;s11;s11;s3;s13;s14;s15;s16;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624520 0.000000 2.336922 3.463473 0.000000 3.621526 5.824287 2.702369 0.000000 4.249546 7.933790 4.856536 2.878445 0.000000 2.894587 2.338256 3.075378 5.313894 6.661400 0.000000 4.041590 2.853446 4.391611 6.402711 7.547507 1.423211 0.000000 4.769452 7.129302 4.087558 1.385221 2.480655 6.600914 7.606071 0.000000 5.019980 8.089611 4.989009 2.464042 1.392897 7.188761 8.116466 1.453244 0.000000 2.437894 5.610341 2.419139 1.351558 2.437687 4.586748 5.679167 2.334388 2.737280 0.000000 2.866910 2.476817 1.468228 4.163751 6.226214 2.458172 3.812972 5.547658 6.446093 3.811321 0.000000 1.280609 4.400592 1.370413 2.446570 3.796720 3.248900 4.481938 3.711868 4.241994 1.505144 2.485084 0.000000 6.038811 7.751467 4.952266 2.436039 3.772326 7.591729 8.577982 1.429092 2.491818 3.650084 6.342253 4.882527 0.000000 6.426613 9.427198 6.374591 3.755342 2.434417 8.579527 9.455165 2.487592 1.427772 4.164435 7.838708 5.669412 2.861335 0.000000 2.903805 6.781586 3.742163 2.444500 1.345871 5.395932 6.343815 2.751537 2.331109 1.438248 5.025172 2.548150 4.179774 3.641339 0.000000 7.212564 9.111143 6.314592 3.705830 4.233034 8.885650 9.820287 2.443550 2.840194 4.777846 7.722927 6.127692 1.396994 2.461011 4.991780 0.000000 7.378903 9.871392 6.924653 4.222342 3.709333 9.325560 10.216289 2.837122 2.444914 4.984445 8.383453 6.458573 2.460508 1.397753 4.776018 1.433837 0.000000 3.380367 1.267247 2.530122 5.035072 6.927443 1.383146 2.458716 6.383023 7.220227 4.610442 1.552072 3.280739 7.184468 8.605240 5.708098 8.544359 9.178974 0.000000 3.903280 2.562276 2.103251 4.567830 6.928090 3.352729 4.594334 5.909872 6.970078 4.497791 1.100277 3.353200 6.494008 8.310325 5.814394 7.888489 8.700969 2.149200 0.000000 2.651605 3.212879 2.098822 4.671013 6.388804 2.678762 4.061315 6.033956 6.778771 4.090306 1.106006 2.666942 6.947703 8.189401 5.123228 8.297030 8.846705 2.180816 1.800220 0.000000 3.220113 3.850248 1.026620 2.221931 4.830895 3.900012 5.122293 3.545947 4.672088 2.491059 2.187387 2.044653 4.182144 5.975716 3.925826 5.573535 6.340096 3.181442 2.392696 2.964631 0.000000 6.218186 7.286638 4.740307 2.650508 4.649739 7.450693 8.455023 2.174202 3.474761 3.993383 6.013416 4.976342 1.094357 3.955511 4.820973 2.183197 3.465028 6.859715 5.996445 6.715785 3.830726 0.000000 6.865788 10.189701 7.131206 4.627663 2.634841 9.145027 9.966192 3.468437 2.168263 4.796381 8.576275 6.274494 3.955214 1.094139 3.971900 3.466973 2.186427 9.304810 9.129847 8.843447 6.840137 5.049223 0.000000 2.586938 6.901280 4.095796 3.415721 2.099395 5.204531 6.076724 3.844221 3.327901 2.192777 5.174000 2.748244 5.272845 4.528960 1.093471 6.063730 5.754871 5.744069 6.083571 5.091620 4.517014 5.891304 4.668755 0.000000 8.176011 9.718733 7.084267 4.594729 5.327888 9.698576 10.621883 3.438945 3.935140 5.758662 8.439103 7.040664 2.162625 3.443294 6.065743 1.095128 2.189748 9.256174 8.492493 9.070084 6.257250 2.522060 4.364436 7.144169 0.000000 8.431708 10.940491 8.019532 5.317294 4.594922 10.395943 11.256297 3.932088 3.439826 6.057267 9.477611 7.540259 3.442580 2.163630 5.754032 2.189572 1.095138 10.263966 9.782393 9.937197 7.424637 4.361434 2.527480 6.682600 2.507464 0.000000 1.995352 3.250370 2.886017 4.925037 5.937066 1.032314 2.106318 6.175503 6.606382 3.994022 2.577915 2.651268 7.297695 8.007007 4.632679 8.549953 8.862727 2.099126 3.633454 2.532839 3.822582 7.286730 8.496145 4.316524 9.434650 9.926726 0.000000 4.552146 2.773309 4.564508 6.364806 7.641730 2.026734 1.030296 7.504863 8.082064 5.804760 4.129274 4.762198 8.366910 9.366784 6.529800 9.582045 10.035370 2.695361 4.803297 4.612278 5.126518 8.198046 9.921042 6.393805 10.326279 11.053881 2.786558 0.000000 4.764108 2.962659 5.051299 7.265076 8.489655 2.027027 1.029978 8.513878 9.065605 6.552080 4.213003 5.260580 9.461543 10.423004 7.251451 10.735408 11.173083 2.810191 4.869254 4.348630 5.803270 9.280343 10.944291 6.947173 11.517117 12.223626 2.768888 1.690006 0.000000 C11H11N5O2 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 0 0 0 234.14999999999986 AuxInfo=1/0/N:17,16,14,13,15,11,9,8,10,18,12,7,5,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.2,17.1,18.1/rA:29O1O1NN2N2NNC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s4;s5s8;s4;s3;s1s3s10;s8;s9;s5s10;s13;s14s16;s2s6s11;s11;s11;s3;s13;s14;s15;s16;s17;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0573901 0.1785624 0.1642025 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= 8515 NPrTT= 44367 LenC2= 7296 LenP2D= 24021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.78D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -848.618482587244 -848.565152596899 0.053329990345 -848.658204136970 -0.093051540071 -846.564579378231 2.093624758740 -848.794865917461 -2.230286539231 -848.792031874865 0.002834042597 -848.827509778367 -0.035477903502 -848.902316471764 -0.074806693397 -848.908268700315 -0.005952228551 -848.908917629534 -0.000648929219 -848.909027124434 -0.000109494900 -848.909059860770 -0.000032736337 -848.909065860516 -0.000005999746 -848.909068898978 -0.000003038462 -848.908997645992 0.000071252985 -848.908997870067 -0.000000224075 -848.908997801131 0.000000068936 -848.908997998949 -0.000000197818 -848.908998010655 -0.000000011705 -848.908998011248 -0.000000000593 -848.908998011336 -0.000000000089 -848.908998011370 -0.000000000034 -848.908998011368 0.000000000002 -848.908998011 23 8.450330963715e+02 -4.392812671246e+03 1.492889450454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388136. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 7.09D+02 1.63D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 2.17D+02 2.90D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 8.74D-01 1.13D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 8.59D-04 2.52D-03. 76 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 2.12D-07 5.00D-05. 17 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 2.74D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 2.40D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.078 13.238 164.962 13.575 -0.272 86.750 479.377 36.825 413.357 43.223 7.450 136.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.800S Fri Feb 9 23:57:35 2018 -18.75879 -18.73934 -14.04920 -14.04589 -14.04268 -14.03660 -14.01550 -10.02416 -10.00230 -9.98144 -9.97702 -9.97363 -9.96584 -9.95663 -9.94148 -9.94098 -9.93766 -9.93529 -0.97120 -0.95489 -0.92736 -0.88747 -0.87179 -0.85683 -0.80199 -0.74286 -0.72477 -0.70950 -0.67631 -0.63866 -0.61345 -0.57280 -0.56335 -0.53636 -0.52456 -0.51422 -0.49295 -0.47876 -0.46093 -0.45581 -0.44075 -0.43578 -0.43196 -0.41820 -0.41513 -0.40527 -0.37974 -0.37661 -0.37023 -0.35086 -0.34813 -0.34546 -0.33311 -0.33171 -0.32638 -0.27737 -0.26207 -0.25097 -0.24469 -0.24087 -0.22684 -0.21743 -0.20915 -0.20146 -0.13320 -0.09384 -0.05492 -0.03713 -0.03069 0.03238 0.05405 0.06930 0.07951 0.08756 0.09838 0.11211 0.11814 0.11998 0.12228 0.12701 0.13036 0.13638 0.14564 0.14615 0.16744 0.16981 0.18170 0.19343 0.19964 0.21091 0.21834 0.22607 0.23386 0.23849 0.25185 0.25972 0.26973 0.28442 0.28699 0.29504 0.30110 0.30516 0.30814 0.31627 0.32180 0.32769 0.33030 0.33742 0.34648 0.35204 0.35605 0.36021 0.36959 0.37977 0.38464 0.39646 0.40007 0.40934 0.42277 0.42450 0.44329 0.44477 0.44986 0.47091 0.47310 0.47761 0.48482 0.49496 0.50376 0.51566 0.52429 0.53180 0.53435 0.57033 0.58661 0.59156 0.59792 0.61816 0.62469 0.63378 0.64828 0.65488 0.66804 0.69160 0.70304 0.71327 0.73811 0.77663 0.77880 0.79054 0.80158 0.81682 0.84533 0.86723 0.89398 0.89615 0.92108 0.92528 0.92838 0.93874 0.94352 0.95579 0.97079 0.97802 1.00359 1.05381 1.08300 1.10679 1.10807 1.11370 1.12925 1.15649 1.17147 1.21173 1.25626 1.26615 1.32067 1.39151 1.42456 1.44888 1.48894 1.52206 1.64951 1.69355 22.25260 22.35543 22.42064 22.51477 22.54182 22.55378 22.58114 22.61921 22.63507 22.63943 22.73549 31.39818 31.46096 31.48337 31.52097 31.53052 41.53784 41.54848 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 27 28 29 O O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.303816 -0.264208 -0.353255 -0.057270 -0.002516 -0.361508 -0.504758 0.088513 0.065556 0.085103 -0.484007 0.188294 -0.337408 -0.307014 -0.380407 -0.210887 -0.213339 0.206691 0.250013 0.258107 0.349619 0.262787 0.267567 0.287403 0.240882 0.241238 0.384712 0.302094 0.301815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N N C C C C C C C C C C C -0.303816 -0.264208 -0.003637 -0.057270 -0.002516 0.023205 0.099150 0.088513 0.065556 0.085103 0.024114 0.188294 -0.074621 -0.039447 -0.093004 0.029995 0.027898 0.206691 0.00000 1.74948602e+00 8.86355467e-01 -2.16396695e-01 2.73077579e+02 1.32384660e+01 1.64962263e+02 1.35747973e+01 -2.71864421e-01 8.67504068e+01 -10.1579 -4.9397 -0.0009 -0.0007 -0.0006 5.0457 27.8751 38.9529 53.0811 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 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|A|A|A|A|A|A|A|A|A 27.8442 38.9319 53.0772 76.1964 93.2595 109.3365 127.5536 172.8617 184.6503 233.8384 241.7747 267.2722 281.7647 345.0094 347.0388 411.1933 416.3456 489.2229 492.5087 499.2211 526.9830 582.1920 594.6966 608.1071 633.8013 707.7407 722.3717 741.1820 749.2199 759.3995 771.6142 780.0163 800.1731 808.1460 872.1334 890.0994 921.1272 942.0960 946.5698 976.5308 977.1750 1003.2856 1009.5611 1019.2495 1112.8013 1144.3974 1155.2949 1174.8007 1195.3096 1238.1574 1249.1396 1271.9068 1277.3549 1280.0768 1290.3316 1324.1407 1328.7585 1372.7101 1413.9095 1439.3416 1454.8348 1477.8694 1484.8881 1504.1223 1514.0917 1550.0546 1587.5894 1616.4748 1633.3255 1674.4624 3013.1768 3116.6299 3140.2864 3153.1138 3167.1912 3167.7752 3177.4717 3370.9753 3395.4591 3484.1448 3509.1237 5.9368 6.4394 6.7233 2.6633 3.5699 2.2866 6.1005 3.0871 3.3537 5.8114 4.2343 4.0651 6.5649 7.5135 4.6750 4.0736 3.4959 4.3375 3.7945 5.6495 6.9532 7.0604 4.9091 8.8596 4.3546 1.2084 3.9054 3.5581 4.6040 1.6825 1.9903 1.4579 1.9275 2.9880 5.4529 1.7117 5.1097 5.0021 1.4507 2.6846 1.3670 1.3364 2.2724 4.0601 1.8137 2.8720 1.5441 2.1371 1.8146 1.7739 2.1004 2.7943 2.0608 1.2473 1.7692 2.2826 1.3919 2.5727 4.6350 1.1218 2.7428 3.5127 1.6298 2.2440 7.2057 6.9197 8.1449 6.4596 5.7643 1.0781 1.0640 1.0997 1.0863 1.0898 1.0956 1.0937 1.1004 1.0786 1.0486 1.0779 1.0988 0.0027 0.0058 0.0112 0.0091 0.0183 0.0161 0.0585 0.0544 0.0674 0.1872 0.1458 0.1711 0.3071 0.5269 0.3317 0.4058 0.3570 0.6117 0.5423 0.8296 1.1377 1.4100 1.0229 1.9303 1.0306 0.3566 1.2007 1.1517 1.5227 0.5717 0.6982 0.5226 0.7271 1.1498 2.4437 0.7990 2.5544 2.6157 0.7658 1.5083 0.7691 0.7926 1.3646 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