Gaussian 09 GINC-KIMIK2071 CBGUSER 000284944 EM64L-G09RevD.01 29-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 269.18580319999984 0 1 AuxInfo=1/0/N:15,14,16,17,19,20,12,9,10,11,13,21,5,7,6,8,18,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:33FOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s5;s7s8;s9;s6;s8;s11s12;s11;s13;s13;s2s3s7;s16;s17;s1s19s20;s9;s10;s12;s14;s15;s15;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10556.inp" -scrdir="/scratch/" chk=000284944.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 000284944 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R31 R32 R33 R34 R35 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 19 20 20 21 18 33 18 6 8 6 7 9 12 10 18 10 13 11 22 23 14 15 14 24 16 17 25 26 27 28 19 29 20 30 21 31 21 32 1.334 1.3813 0.9966 1.2094 1.3848 1.3354 1.4287 1.4354 1.4253 1.4368 1.3774 1.4859 1.438 1.4817 1.3772 1.0962 1.0944 1.4353 1.4923 1.3676 1.0924 1.4056 1.4061 1.0902 1.0994 1.1 1.1 1.3958 1.091 1.3962 1.093 1.3985 1.0891 1.3978 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 18 6 6 6 7 4 4 5 5 5 10 4 4 10 5 5 11 7 7 8 9 9 14 6 6 14 8 8 16 11 11 12 11 11 11 26 26 27 13 13 19 13 13 20 2 2 3 16 16 21 17 17 21 1 1 19 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 8 7 9 9 5 12 12 10 18 18 10 13 13 11 22 22 8 23 23 14 15 15 14 24 24 16 17 17 12 25 25 26 27 28 27 28 28 19 29 29 20 30 30 3 7 7 21 31 31 21 32 32 19 20 20 112.0515 118.8736 116.7372 118.7455 124.5172 122.7502 117.623 119.6268 120.0659 120.3154 119.6183 122.1582 117.9722 119.8687 120.8252 118.621 120.5521 119.4135 121.0401 119.545 120.0913 121.4151 118.4936 119.9931 117.9868 122.0201 119.9851 119.83 120.1827 120.7176 118.5945 120.6879 112.7723 111.367 111.3624 106.8509 106.9117 107.2631 120.3633 120.1591 119.4747 120.3582 119.669 119.9714 118.5669 110.6511 130.782 117.9655 120.7766 121.2574 117.9573 120.733 121.309 118.3741 118.4593 123.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 33 33 8 8 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 18 18 5 5 10 10 4 4 13 13 4 4 10 10 5 5 22 22 9 9 15 15 9 9 9 14 14 14 6 6 24 24 8 8 17 17 8 8 16 16 13 13 29 29 13 13 30 30 16 16 31 31 17 17 32 32 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 6 6 8 8 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 18 18 18 18 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 7 5 12 10 13 4 12 4 12 10 18 10 18 11 22 11 22 14 24 14 24 8 23 8 23 2 3 2 3 7 23 7 23 16 17 16 17 14 15 14 15 12 25 12 25 26 27 28 26 27 28 11 25 11 25 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 19 -0.3202 179.7109 0.2731 -179.6605 -0.4323 179.9022 -0.0848 179.8475 179.804 -0.2636 0.0586 179.8334 -179.8231 -0.0483 0.2202 -179.32 -179.9003 0.5595 -179.9613 0.1403 0.1029 -179.7955 -0.2103 179.3485 -179.9866 -0.4278 168.8582 -11.1057 -11.366 168.67 0.4108 -179.1547 -179.9299 0.5046 -136.0296 43.422 44.297 -136.2514 -0.0146 -179.9807 179.5166 -0.4495 -0.1533 179.8839 179.8138 -0.149 0.4127 120.5337 -119.7835 -179.5539 -59.4329 60.2499 0.1065 -179.9315 -179.9993 -0.0373 -179.7446 0.8815 0.8058 -178.5682 179.5935 -0.8338 -0.956 178.6167 -0.1824 -179.9376 179.1959 -0.5594 0.4734 -179.8246 -179.098 0.604 179.7809 -0.3066 -0.4651 179.4473 -179.9264 0.1611 0.3734 -179.539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9643 LenP2D= 31338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.35D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00257 0.00871 0.01534 0.01584 0.01650 0.01678 0.01697 0.01739 0.01861 0.01921 0.01930 0.01948 0.01965 0.01996 0.02048 0.02063 0.02078 0.02097 0.02111 0.02126 0.02128 0.02133 0.02138 0.02144 0.02218 0.02383 0.05372 0.07177 0.07306 0.14928 0.15857 0.15975 0.16000 0.16000 0.16002 0.16005 0.16010 0.16036 0.16061 0.16153 0.16181 0.21339 0.22007 0.22481 0.23375 0.23543 0.24021 0.24460 0.24704 0.24930 0.24994 0.25006 0.25155 0.25271 0.27727 0.31016 0.33206 0.33677 0.33691 0.33725 0.33914 0.33948 0.34420 0.34546 0.34588 0.34769 0.34811 0.34896 0.34915 0.35256 0.36199 0.37831 0.38831 0.39647 0.40300 0.40970 0.41294 0.42081 0.45072 0.45770 0.45872 0.46290 0.46779 0.48010 0.48459 0.48986 0.49226 0.50435 0.51219 0.57557 0.65139 0.97927 RFO step: Lambda=-6.18280912D-08. 1 2 3 0.00154664 0.00000174 0.00000000 0.00000135 0.00000024 0.00000024 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 R31 R32 R33 R34 R35 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 A50 A51 A52 A53 A54 A55 A56 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.66270 2.65977 1.87965 2.37304 2.60825 2.56512 2.74869 2.73707 2.70575 2.70837 2.64952 2.82167 2.70879 2.81955 2.65016 2.06424 2.06009 2.71624 2.86569 2.63016 2.06744 2.68803 2.68982 2.07261 2.08334 2.09133 2.09126 2.66516 2.06716 2.65961 2.06589 2.65464 2.06662 2.65794 2.06687 1.88919 2.08188 2.02081 2.07103 2.19135 2.15827 2.04571 2.07920 2.08266 2.12917 2.07135 2.11047 2.04265 2.13007 2.11878 2.06990 2.09451 2.11227 2.06138 2.10953 2.08106 2.11447 2.08765 2.10477 2.04707 2.13135 2.13708 2.07882 2.06728 2.11153 2.07746 2.09419 1.94827 1.93939 1.93938 1.88384 1.88414 1.86552 2.11404 2.11015 2.05900 2.11690 2.05689 2.10939 2.09780 1.95909 2.22630 2.06472 2.12282 2.09565 2.06319 2.12452 2.09547 2.07072 2.07223 2.14024 -0.00004 3.14138 0.00033 -3.14156 0.00085 -3.14113 -0.00119 3.14071 3.14090 -0.00039 0.00088 -3.14034 -3.14124 0.00072 0.00050 -3.14112 -3.14055 0.00102 -3.14138 0.00036 -0.00007 -3.14152 0.00019 -3.14031 3.14143 0.00093 -3.14133 0.00008 0.00063 -3.14115 -0.00113 3.13934 3.14088 -0.00184 3.12477 -0.01645 -0.01722 3.12475 -0.00014 -3.14153 3.14148 0.00009 -0.00034 3.14149 3.14105 -0.00030 -0.00509 2.09887 -2.10945 3.13670 -1.04251 1.03235 0.00044 -3.14139 -3.14130 0.00005 3.14122 -0.00228 -0.00074 3.13894 -3.14102 0.00080 0.00093 -3.14044 -0.00005 3.14123 -3.13978 0.00150 -0.00032 3.14102 3.14104 -0.00080 -3.14146 0.00070 0.00044 -3.14059 -3.14154 -0.00052 0.00029 3.14132 -0.00005 -0.00002 -0.00002 -0.00009 -0.00007 0.00001 0.00001 0.00002 0.00003 0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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2.60807 2.56511 2.74871 2.73710 2.70584 2.70846 2.64952 2.82183 2.70877 2.81951 2.65009 2.06422 2.06012 2.71634 2.86558 2.63009 2.06743 2.68796 2.68988 2.07261 2.08337 2.09135 2.09127 2.66521 2.06717 2.65958 2.06591 2.65462 2.06662 2.65798 2.06687 1.88937 2.08201 2.02074 2.07104 2.19140 2.15827 2.04574 2.07918 2.08270 2.12916 2.07133 2.11037 2.04275 2.13006 2.11877 2.06986 2.09456 2.11228 2.06128 2.10962 2.08107 2.11455 2.08757 2.10476 2.04709 2.13133 2.13699 2.07889 2.06731 2.11155 2.07739 2.09425 1.94833 1.93944 1.93945 1.88373 1.88407 1.86549 2.11402 2.11018 2.05898 2.11688 2.05676 2.10954 2.09794 1.95894 2.22631 2.06473 2.12277 2.09569 2.06320 2.12446 2.09553 2.07073 2.07222 2.14023 -0.00047 3.14099 0.00033 3.14159 0.00115 -3.14126 -0.00145 3.14048 3.14082 -0.00043 0.00110 -3.14028 -3.14122 0.00058 0.00053 -3.14082 -3.14031 0.00153 -3.14132 0.00042 -0.00004 -3.14149 0.00025 -3.14027 -3.14154 0.00112 3.13857 -0.00317 -0.00282 3.13863 -0.00146 3.13903 3.14099 -0.00170 3.12708 -0.01419 -0.01534 3.12658 -0.00016 -3.14146 3.14119 -0.00011 -0.00034 3.14148 3.14097 -0.00039 -0.00546 2.09845 -2.10982 3.13642 -1.04285 1.03206 0.00043 -3.14139 -3.14131 0.00005 3.14132 -0.00198 -0.00059 3.13930 -3.14112 0.00069 0.00078 -3.14060 -0.00010 3.14119 -3.14003 0.00125 -0.00027 3.14104 3.14110 -0.00078 -3.14152 0.00064 0.00038 -3.14065 -3.14149 -0.00046 0.00038 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.009668 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146499e-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 R31 R32 R33 R34 R35 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 19 19 20 20 21 18 33 18 6 8 6 7 9 12 10 18 10 13 11 22 23 14 15 14 24 16 17 25 26 27 28 19 29 20 30 21 31 21 32 1.409 1.4075 0.9947 1.2558 1.3802 1.3574 1.4545 1.4484 1.4318 1.4332 1.4021 1.4932 1.4334 1.492 1.4024 1.0923 1.0902 1.4374 1.5165 1.3918 1.094 1.4224 1.4234 1.0968 1.1025 1.1067 1.1066 1.4103 1.0939 1.4074 1.0932 1.4048 1.0936 1.4065 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 A56 18 6 6 6 7 4 4 5 5 5 10 4 4 10 5 5 11 7 7 8 9 9 14 6 6 14 8 8 16 11 11 12 11 11 11 26 26 27 13 13 19 13 13 20 2 2 3 16 16 21 17 17 21 1 1 19 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 8 7 9 9 5 12 12 10 18 18 10 13 13 11 22 22 8 23 23 14 15 15 14 24 24 16 17 17 12 25 25 26 27 28 27 28 28 19 29 29 20 30 30 3 7 7 21 31 31 21 32 32 19 20 20 108.2426 119.2831 115.7837 118.6612 125.5551 123.66 117.2107 119.1292 119.3279 121.9926 118.6796 120.921 117.0352 122.0438 121.3973 118.5963 120.0064 121.0242 118.1085 120.8673 119.2362 121.1504 119.6133 120.5942 117.2882 122.1176 122.4457 119.1076 118.4466 120.9819 119.0297 119.9884 111.6274 111.1188 111.1184 107.936 107.9535 106.8865 121.1253 120.9024 117.9722 121.2895 117.8512 120.8593 120.1949 112.2477 127.5574 118.2998 121.6285 120.0717 118.2122 121.7263 120.0615 118.6437 118.7298 122.6265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 33 33 8 8 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 18 18 5 5 10 10 4 4 13 13 4 4 10 10 5 5 22 22 9 9 15 15 9 9 9 14 14 14 6 6 24 24 8 8 17 17 8 8 16 16 13 13 29 29 13 13 30 30 16 16 31 31 17 17 32 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 18 18 6 6 8 8 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 18 18 18 18 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 7 5 12 10 13 4 12 4 12 10 18 10 18 11 22 11 22 14 24 14 24 8 23 8 23 2 3 2 3 7 23 7 23 16 17 16 17 14 15 14 15 12 25 12 25 26 27 28 26 27 28 11 25 11 25 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 -0.0025 179.988 0.0187 180.0016 0.0488 -179.9738 -0.0682 179.9492 179.9603 -0.0223 0.0506 -179.9283 -179.9801 0.0411 0.0284 -179.9731 -179.9402 0.0584 -179.9877 0.0206 -0.004 -179.9957 0.0111 -179.9262 -180.0093 0.0533 180.015 0.0046 0.036 180.0256 -0.0645 179.8712 179.9592 -0.1051 179.0363 -0.9424 -0.9865 179.0348 -0.0079 -179.9962 179.9935 0.0052 -0.0194 179.9941 179.9691 -0.0174 -0.2919 120.2566 -120.8624 179.7198 -59.7316 59.1494 0.0252 -179.9885 -179.9835 0.0029 179.9787 -0.1308 -0.0424 179.848 -179.9671 0.0457 0.0533 -179.9338 -0.0028 179.9793 -179.8964 0.0857 -0.0183 179.9674 179.9684 -0.0458 -179.9924 0.0401 0.0252 -179.9423 -179.9971 -0.0296 0.0169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:15,14,16,17,19,20,12,9,10,11,13,21,5,7,6,8,18,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:33FOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s5;s7s8;s9;s6;s8;s11s12;s11;s13;s13;s2s3s7;s16;s17;s1s19s20;s9;s10;s12;s14;s15;s15;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.368093 0.000000 9.976237 2.228955 0.000000 6.316830 4.955130 5.193109 0.000000 8.380639 3.691279 3.024787 2.469710 0.000000 7.684633 4.786864 4.436742 1.384842 1.428659 0.000000 7.769072 2.358695 2.453194 2.826036 1.435382 2.438561 0.000000 5.577935 4.100343 4.869621 1.335356 2.802721 2.342413 2.431121 0.000000 9.801688 4.342235 2.902131 3.745307 1.425278 2.455813 2.531853 4.224869 0.000000 6.414862 2.666861 3.628241 2.427973 2.436899 2.769463 1.377373 1.437977 3.768668 0.000000 10.493841 5.713426 4.210855 4.202840 2.437189 2.818943 3.776805 5.016159 1.377233 4.872599 0.000000 8.603868 6.105697 5.414771 2.413945 2.476854 1.436765 3.762934 3.637645 2.824371 4.206034 2.436261 0.000000 4.096201 4.989171 6.147828 2.415553 4.284456 3.693517 3.782838 1.481744 5.706063 2.526974 6.454106 4.827231 0.000000 9.938442 6.475334 5.320781 3.666910 2.827238 2.428773 4.260236 4.769272 2.436977 5.044143 1.435254 1.367554 6.071390 0.000000 11.985261 6.687479 4.853257 5.693735 3.816129 4.310612 5.034972 6.489569 2.503226 6.238896 1.492272 3.779445 7.937892 2.516020 0.000000 3.607152 5.006974 6.556598 3.583167 5.135673 4.756715 4.376300 2.500611 6.541364 3.045664 7.408890 5.952337 1.405595 7.144392 8.864954 0.000000 3.607540 6.201196 7.212035 2.944725 5.128720 4.287247 4.844519 2.499131 6.501841 3.692578 7.073046 5.165550 1.406149 6.482035 8.555913 2.437280 0.000000 8.783439 1.381271 1.209417 4.311704 2.534029 3.813781 1.485887 3.796640 2.994998 2.475474 4.371854 5.009621 5.002059 5.220513 5.324970 5.354290 6.122695 0.000000 2.347025 6.213270 7.886602 4.762373 6.501347 6.027711 5.747927 3.784344 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6.141155 7.235575 2.705237 4.213575 2.655223 4.059014 5.195153 5.099453 4.901959 0.000000 8.325280 7.023773 6.476873 2.578578 3.466271 2.165353 4.623464 3.934217 3.932623 4.787961 3.467474 1.094040 4.844300 2.180187 4.732205 6.240456 4.659373 5.993862 7.241345 5.918876 7.073812 5.024916 5.855534 0.000000 10.760043 7.679610 6.363786 4.560661 3.947239 3.448810 5.392269 5.777284 3.436713 6.137398 2.190656 2.160107 6.989129 1.096775 2.742596 8.294599 7.063242 6.373311 9.452341 8.380688 9.458681 4.343635 7.214226 2.521781 0.000000 12.603776 6.514430 4.377388 6.275654 4.084081 4.906197 5.102725 6.918878 2.654038 6.427953 2.178855 4.639175 8.403442 3.479390 1.102454 9.340483 9.073966 5.133928 10.717162 10.481232 11.199765 2.404514 7.240036 5.617889 3.816279 0.000000 12.611669 7.555695 5.636477 6.224354 4.512298 4.879078 5.775871 7.119981 3.275339 6.940297 2.175715 4.184575 8.535443 2.867035 1.106685 9.634536 8.973523 6.160334 10.944605 10.359946 11.238827 3.525676 7.877287 4.963339 2.791507 1.786508 0.000000 12.612352 7.560627 5.641711 6.224550 4.514811 4.879212 5.779374 7.121608 3.278748 6.943182 2.175681 4.182056 8.536940 2.863071 1.106646 9.640666 8.969825 6.165017 10.949919 10.356539 11.239729 3.531346 7.880410 4.959604 2.784222 1.786674 1.777896 0.000000 4.569224 4.055189 5.930295 4.140458 5.138886 5.097452 4.049348 2.803112 6.510152 2.702607 7.584638 6.444315 2.195041 7.540192 9.005227 1.093894 3.447366 4.677064 2.152421 3.925942 3.399724 6.853272 2.029045 6.714130 8.544310 9.127831 9.594480 9.604867 0.000000 4.597496 6.800684 7.490284 2.401812 4.898773 3.695128 5.029014 2.681191 6.156701 4.111925 6.461151 4.208858 2.162200 5.600644 7.948629 3.425969 1.093224 6.462169 3.922787 2.180441 3.417052 7.067293 4.723879 3.741159 6.220204 8.579732 8.321636 8.313633 4.341691 0.000000 2.644174 6.473255 8.425689 5.885477 7.433183 7.095967 6.484515 4.743099 8.847699 5.095482 9.800694 8.287134 3.465704 9.533603 11.273815 2.191507 3.923202 7.173459 1.093608 3.448358 2.170015 9.285639 4.525330 8.290011 10.445728 11.495090 11.815883 11.823850 2.497169 5.016268 0.000000 2.647521 8.494458 9.621794 4.859741 7.307072 6.205144 7.170823 4.702659 8.630693 5.992973 9.001130 6.738606 3.466475 8.128874 10.491584 3.925817 2.189979 8.478206 3.448132 1.093741 2.171590 9.483626 6.242697 6.175145 8.690492 11.106803 10.850475 10.843894 5.019251 2.543323 4.336285 0.000000 9.462013 0.994667 2.354640 5.966425 4.515633 5.716677 3.260514 5.123689 4.981537 3.691158 6.380710 6.985447 6.016380 7.258225 7.211994 5.816212 7.407448 1.961348 7.048410 8.418896 8.232254 4.456314 3.224775 7.877791 8.329638 6.730088 7.918325 7.923762 4.896321 7.795037 7.234644 9.466871 0.000000 0.5936315 0.1529510 0.1217109 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9589 LenP2D= 31082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -958.545332660182 -958.654995465570 -0.109662805388 -958.752277594781 -0.097282129211 -958.030800115165 0.721477479615 -958.796499756119 -0.765699640954 -958.863645941476 -0.067146185357 -958.867363144406 -0.003717202930 -958.867799516216 -0.000436371810 -958.867839281168 -0.000039764952 -958.867861212521 -0.000021931353 -958.867831350743 0.000029861778 -958.867831306698 0.000000044045 -958.867831660725 -0.000000354027 -958.867831806487 -0.000000145761 -958.867831837755 -0.000000031268 -958.867831838542 -0.000000000787 -958.867831838625 -0.000000000083 -958.867831838630 -0.000000000005 -958.867831838652 -0.000000000022 -958.867831839 19 9.552464845294e+02 -5.236453644363e+03 1.823902323701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.96819226e-01 2.86505368e-01 -1.02949721e-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 30 31 32 33 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.059665426 -0.001411374 0.001208877 -0.024162286 0.017636992 -0.007150698 0.072014555 0.005306341 0.010399212 0.006438049 -0.014988606 0.003283078 0.005125691 0.003993912 0.000427408 -0.008600508 -0.012414979 0.001949245 0.017505872 0.003293870 -0.000405765 -0.003380548 0.013100486 -0.001062254 -0.001832299 0.016241613 -0.001766096 -0.020260410 -0.003000629 -0.002596390 0.003902538 -0.012748779 0.000812696 -0.020901174 0.001785154 0.000102602 0.011883386 -0.000580518 -0.000027684 0.015676771 0.001065326 -0.000212064 0.012602216 0.002300610 -0.000223787 0.002904130 0.006211809 -0.002052375 0.004076225 -0.006422279 0.004434079 -0.051915298 -0.004154395 -0.006412907 -0.001276549 0.002680937 -0.003542836 0.000735761 -0.003450862 0.003277989 0.037534142 0.001651689 -0.001388570 -0.000653170 -0.003117224 0.000493810 0.002463254 -0.001338548 0.000594888 -0.002045544 0.000082287 -0.000010529 0.001874829 -0.003944828 0.000319103 -0.000416664 0.003058198 -0.000277967 0.001476201 -0.003157010 0.003088980 0.001484692 -0.003573452 -0.002710408 0.001685144 0.001458758 -0.001849773 0.001678568 0.000201262 -0.000358946 -0.004056404 0.000481489 -0.001036295 -0.003908188 -0.000685418 0.001074105 0.002012446 -0.005561829 0.001619272 0.072014555 0.013208462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.883891504377 -958.884068439994 -0.000176935617 -958.884069139200 -0.000000699207 -958.884132026798 -0.000062887597 -958.884129276611 0.000002750187 -958.884132533795 -0.000003257184 -958.884132528434 0.000000005361 -958.884132566406 -0.000000037972 -958.884132567983 -0.000000001577 -958.884132568061 -0.000000000078 -958.884132568062 -0.000000000001 -958.884132568084 -0.000000000022 -958.884132568 12 9.542679606962e+02 -5.201419304925e+03 1.806935180850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.276771 -18.822101 -18.780717 -14.010929 -10.054419 -9.996286 -9.963213 -9.954429 -9.954023 -9.940311 -9.932659 -9.930922 -9.930397 -9.926890 -9.924842 -9.922770 -9.918795 -9.917864 -9.915952 -9.909754 -9.900043 -1.104897 -1.029608 -0.947802 -0.882903 -0.799905 -0.786032 -0.762880 -0.725786 -0.697768 -0.691279 -0.684071 -0.644639 -0.624075 -0.589999 -0.579667 -0.567407 -0.545912 -0.536292 -0.496015 -0.484897 -0.477212 -0.467662 -0.444233 -0.430970 -0.421567 -0.416404 -0.415479 -0.412801 -0.398047 -0.395031 -0.394215 -0.389906 -0.385951 -0.375121 -0.374849 -0.357875 -0.348786 -0.344195 -0.341467 -0.334845 -0.321043 -0.315537 -0.306387 -0.303521 -0.292507 -0.284363 -0.250527 -0.248078 -0.244403 -0.227196 -0.216854 -0.208332 -0.122371 -0.079869 -0.056217 -0.052701 -0.031745 0.003348 0.028614 0.037705 0.045149 0.090447 0.094073 0.095689 0.095912 0.110416 0.125514 0.130167 0.138364 0.140883 0.143036 0.150654 0.153629 0.159273 0.164010 0.173071 0.173601 0.178196 0.195122 0.197147 0.203016 0.220486 0.224635 0.234790 0.243046 0.246538 0.250678 0.251465 0.262792 0.262944 0.270968 0.279038 0.281934 0.290411 0.297843 0.297987 0.306825 0.314486 0.321306 0.331484 0.331823 0.334695 0.344848 0.352856 0.358299 0.359556 0.364914 0.366921 0.369985 0.372375 0.378905 0.384865 0.387501 0.400207 0.402006 0.410289 0.413235 0.417450 0.424334 0.425456 0.434088 0.438663 0.445518 0.459348 0.470833 0.486529 0.490411 0.500542 0.508574 0.519298 0.522960 0.546398 0.546908 0.569030 0.589792 0.596500 0.602194 0.610411 0.633075 0.638306 0.649794 0.652391 0.671086 0.677246 0.692752 0.693395 0.738990 0.757163 0.764051 0.773584 0.781307 0.801102 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13099 0.86133 1.02595 0.91671 1.09679 1.42516 1.39409 0.34606 0.49816 0.50731 1.13235 0.85939 0.95188 0.89416 1.18627 1.00542 1.25481 0.41592 0.23945 0.50338 1.13253 0.85915 0.97434 0.86846 1.05538 1.28619 1.03336 0.21750 0.44296 0.38520 1.15973 0.83025 0.88368 0.77244 0.98332 1.09836 0.84347 -0.00327 0.19742 0.27714 1.17434 0.81373 0.75232 0.46765 0.93102 0.89482 0.77965 -0.16106 -0.13489 0.18810 1.17437 0.81378 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0.73421 0.08684 0.13323 0.17178 1.17434 0.81410 0.74825 0.55159 0.92811 0.91514 0.79071 0.11084 0.11657 0.24483 1.17434 0.81410 0.74859 0.56027 0.92461 0.92108 0.78724 0.06249 0.13416 0.24857 1.17455 0.81395 0.78322 0.32837 0.67521 0.96732 0.83542 0.00869 -0.09228 0.17934 0.50834 0.18859 0.51273 0.21866 0.51251 0.22320 0.51509 0.24589 0.51076 0.25203 0.50685 0.26099 0.50689 0.26118 0.51813 0.25525 0.50931 0.20276 0.50971 0.23431 0.50962 0.23398 0.47088 0.13984 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 30 31 32 33 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.202534 -0.443055 -0.255071 -0.042545 0.294330 -0.133063 0.172613 0.037093 -0.567795 -0.372397 0.455943 -0.327615 0.369513 -0.345915 -0.815853 -0.347598 -0.339714 0.114880 -0.394476 -0.375450 0.326201 0.303064 0.268617 0.264287 0.239025 0.237203 0.232168 0.231935 0.226617 0.287935 0.255975 0.256395 0.389285 0.00000 9.44476593e-01 2.07978464e-01 -7.11064425e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4006 0.5286 -0.1807 2.4648 -127.0171 -101.6681 -123.5171 -9.8383 2.4796 -5.2409 -9.6163 15.7327 -6.1164 -9.8383 2.4796 -5.2409 128.0481 38.2431 -7.2407 -13.0523 -38.0817 4.8359 -9.8230 5.9102 -8.0826 1.0412 -8798.0106 -1665.8586 -258.5226 -232.3881 158.5341 134.2593 117.0889 61.5145 240.9373 -1559.3335 -1442.0708 -379.6128 40.5733 13.2426 43.8282 0 -958.8841326 3.791E-9 3.043E-5 -7.1495078,11.6968722,-4.5473643,-7.3145359,1.8435229,-3.8964793 C01[X(C17H12F1N1O2)] 0.9444766 0.2079785 -0.0711064 @ 0.000052270 -0.000000989 0.000000581 0.000020238 -0.000018375 -0.000011363 -0.000088731 -0.000014218 0.000010497 0.000108004 0.000018069 -0.000021115 0.000003500 0.000008600 -0.000002939 -0.000100156 0.000002737 -0.000007176 -0.000044176 -0.000024441 0.000004966 -0.000036514 0.000020539 0.000037928 0.000043053 -0.000028241 0.000002919 -0.000008602 -0.000029976 0.000010540 0.000032090 0.000051170 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AuxInfo=1/0/N:15,14,16,17,19,20,12,9,10,11,13,21,5,7,6,8,18,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:33FOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s5;s7s8;s9;s6;s8;s11s12;s11;s13;s13;s2s3s7;s16;s17;s1s19s20;s9;s10;s12;s14;s15;s15;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000284944 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.18580319999984 0 1 AuxInfo=1/0/N:15,14,16,17,19,20,12,9,10,11,13,21,5,7,6,8,18,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:33FOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s5;s7s8;s9;s6;s8;s11s12;s11;s13;s13;s2s3s7;s16;s17;s1s19s20;s9;s10;s12;s14;s15;s15;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11365.inp" -scrdir="/scratch/" chk=000284944-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 000284944 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000146 0.000045 0.077381 0.018532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.065182e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.3320063145 234 552 234 73 73 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 33 33 33 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 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:15,14,16,17,19,20,12,9,10,11,13,21,5,7,6,8,18,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:33FOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s5;s7s8;s9;s6;s8;s11s12;s11;s13;s13;s2s3s7;s16;s17;s1s19s20;s9;s10;s12;s14;s15;s15;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.592625 0.000000 10.242545 2.309938 0.000000 6.420105 5.009268 5.235955 0.000000 8.560220 3.769586 3.034942 2.499243 0.000000 7.790672 4.858785 4.472644 1.380226 1.454546 0.000000 7.982331 2.408721 2.468271 2.853805 1.448395 2.458928 0.000000 5.712269 4.131174 4.925397 1.357402 2.850494 2.362274 2.468233 0.000000 9.981506 4.461345 2.927112 3.772476 1.431822 2.482664 2.561207 4.277868 0.000000 6.608692 2.699896 3.680579 2.428360 2.460279 2.769205 1.402064 1.433432 3.808705 0.000000 10.649448 5.858068 4.261592 4.239749 2.471652 2.861173 3.830210 5.083944 1.402405 4.928436 0.000000 8.661995 6.183951 5.445155 2.401707 2.489849 1.433210 3.778175 3.651280 2.838953 4.202075 2.462288 0.000000 4.220709 5.036287 6.233627 2.431025 4.342100 3.709882 3.843315 1.492043 5.767775 2.559377 6.521176 4.829046 0.000000 10.032892 6.590112 5.360301 3.683913 2.850550 2.453926 4.295571 4.813971 2.449866 5.071979 1.437374 1.391821 6.106998 0.000000 12.165815 6.853615 4.910571 5.755184 3.866713 4.377358 5.104104 6.580074 2.542950 6.316648 1.516456 3.838849 8.029205 2.553404 0.000000 3.701141 4.913201 6.565405 3.748940 5.263780 4.913534 4.417613 2.554764 6.687464 3.015823 7.611058 6.143406 1.422444 7.359283 9.089084 0.000000 3.699644 6.419924 7.436678 2.801729 5.165288 4.180707 4.981715 2.513651 6.527745 3.836344 7.034354 4.963978 1.423389 6.339978 8.546891 2.445049 0.000000 9.000400 1.407487 1.255758 4.345545 2.572745 3.858207 1.493163 3.822070 3.073748 2.490927 4.475400 5.058617 5.049226 5.298289 5.446375 5.315508 6.308020 0.000000 2.420012 6.195248 7.952334 4.897590 6.633778 6.161193 5.827599 3.846731 8.063217 4.425981 8.930642 7.292472 2.467064 8.572911 10.424588 1.410343 2.829829 6.698555 0.000000 2.422594 7.455321 8.689619 4.208802 6.553144 5.587138 6.267825 3.817964 7.927850 5.024470 8.437908 6.319890 2.467322 7.705621 9.948837 2.832315 1.407403 7.515253 2.466229 0.000000 1.409040 7.327757 8.882635 5.046469 7.151682 6.408054 6.589177 4.303277 8.573993 5.226974 9.261861 7.334932 2.811670 8.691344 10.777460 2.416813 2.414684 7.649631 1.404773 1.406522 0.000000 10.646229 4.137408 2.177155 4.665641 2.177280 3.468687 2.805459 4.948219 1.092345 4.191208 2.166141 3.931295 6.431227 3.444881 2.755683 7.187927 7.334362 2.741420 8.591908 8.713567 9.238552 0.000000 6.406170 2.263227 3.910748 3.412970 3.440768 3.859316 2.143470 2.201503 4.696059 1.090153 5.906765 5.292064 2.803734 6.141155 7.235576 2.705236 4.213575 2.655223 4.059014 5.195153 5.099454 4.901959 0.000000 8.325281 7.023772 6.476873 2.578578 3.466270 2.165353 4.623464 3.934217 3.932623 4.787962 3.467474 1.094039 4.844299 2.180186 4.732205 6.240456 4.659373 5.993862 7.241345 5.918876 7.073812 5.024915 5.855534 0.000000 10.760044 7.679610 6.363786 4.560661 3.947239 3.448811 5.392269 5.777284 3.436714 6.137398 2.190655 2.160107 6.989128 1.096776 2.742597 8.294599 7.063242 6.373311 9.452341 8.380688 9.458682 4.343635 7.214226 2.521781 0.000000 12.603777 6.514430 4.377389 6.275654 4.084082 4.906198 5.102725 6.918878 2.654038 6.427954 2.178856 4.639174 8.403442 3.479390 1.102454 9.340483 9.073966 5.133929 10.717163 10.481232 11.199765 2.404515 7.240037 5.617889 3.816279 0.000000 12.611669 7.555695 5.636477 6.224353 4.512298 4.879078 5.775871 7.119981 3.275339 6.940297 2.175715 4.184575 8.535443 2.867035 1.106684 9.634535 8.973523 6.160335 10.944605 10.359946 11.238828 3.525676 7.877287 4.963339 2.791507 1.786507 0.000000 12.612352 7.560627 5.641711 6.224550 4.514811 4.879213 5.779374 7.121607 3.278748 6.943182 2.175681 4.182056 8.536940 2.863072 1.106646 9.640666 8.969825 6.165018 10.949920 10.356540 11.239729 3.531346 7.880411 4.959604 2.784223 1.786674 1.777897 0.000000 4.569224 4.055188 5.930295 4.140458 5.138886 5.097451 4.049348 2.803112 6.510152 2.702607 7.584638 6.444315 2.195041 7.540191 9.005227 1.093894 3.447365 4.677064 2.152421 3.925942 3.399724 6.853272 2.029044 6.714130 8.544310 9.127831 9.594480 9.604867 0.000000 4.597497 6.800684 7.490285 2.401812 4.898773 3.695128 5.029015 2.681192 6.156701 4.111925 6.461152 4.208858 2.162200 5.600644 7.948629 3.425970 1.093225 6.462169 3.922787 2.180441 3.417052 7.067293 4.723879 3.741159 6.220204 8.579732 8.321636 8.313633 4.341691 0.000000 2.644173 6.473255 8.425690 5.885477 7.433183 7.095967 6.484515 4.743100 8.847700 5.095482 9.800694 8.287134 3.465705 9.533603 11.273816 2.191508 3.923202 7.173459 1.093608 3.448358 2.170015 9.285639 4.525330 8.290011 10.445728 11.495091 11.815883 11.823851 2.497169 5.016269 0.000000 2.647521 8.494458 9.621794 4.859741 7.307072 6.205144 7.170823 4.702659 8.630694 5.992973 9.001130 6.738607 3.466475 8.128874 10.491584 3.925818 2.189979 8.478206 3.448132 1.093741 2.171589 9.483626 6.242698 6.175146 8.690492 11.106804 10.850475 10.843894 5.019251 2.543323 4.336285 0.000000 9.462013 0.994668 2.354640 5.966425 4.515634 5.716677 3.260514 5.123689 4.981538 3.691159 6.380711 6.985447 6.016381 7.258225 7.211995 5.816212 7.407448 1.961348 7.048410 8.418896 8.232255 4.456315 3.224775 7.877791 8.329639 6.730089 7.918325 7.923763 4.896322 7.795038 7.234645 9.466872 0.000000 C17H12FNO2 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 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:15,14,16,17,19,20,12,9,10,11,13,21,5,7,6,8,18,1,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:33FOO1N2C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s5;s7s8;s9;s6;s8;s11s12;s11;s13;s13;s2s3s7;s16;s17;s1s19s20;s9;s10;s12;s14;s15;s15;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5936315 0.1529510 0.1217109 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= 11325 NPrTT= 59130 LenC2= 9589 LenP2D= 31082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.12D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -958.573348710373 -958.672609510298 -0.099260799926 -958.730243359559 -0.057633849261 -958.187398054784 0.542845304775 -958.837053307020 -0.649655252236 -958.878676695120 -0.041623388100 -958.883578322849 -0.004901627728 -958.883991203536 -0.000412880687 -958.884064502122 -0.000073298586 -958.884072077980 -0.000007575858 -958.884096214680 -0.000024136700 -958.884096147860 0.000000066820 -958.884096479589 -0.000000331729 -958.884096643528 -0.000000163939 -958.884096674226 -0.000000030699 -958.884096675070 -0.000000000844 -958.884096675261 -0.000000000191 -958.884096675263 -0.000000000002 -958.884096675257 0.000000000006 -958.884096675 19 9.542682416015e+02 -5.201420080255e+03 1.806935735664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500041. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.17D+03 2.05D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.28D+02 2.82D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.37D+00 1.10D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.55D-04 2.93D-03. 84 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.28D-07 3.65D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.76D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.58D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.413 -24.651 225.955 0.043 0.366 79.805 732.909 -65.886 499.775 0.075 1.094 122.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2463.900S 2018-03-29T07:13:02.000+02:00 -24.27677 -18.82210 -18.78071 -14.01093 -10.05441 -9.99628 -9.96321 -9.95442 -9.95402 -9.94030 -9.93266 -9.93091 -9.93039 -9.92689 -9.92483 -9.92276 -9.91879 -9.91786 -9.91595 -9.90974 -9.90004 -1.10490 -1.02960 -0.94780 -0.88290 -0.79990 -0.78603 -0.76288 -0.72578 -0.69776 -0.69128 -0.68407 -0.64464 -0.62407 -0.59000 -0.57966 -0.56741 -0.54591 -0.53629 -0.49601 -0.48489 -0.47721 -0.46766 -0.44423 -0.43097 -0.42156 -0.41640 -0.41547 -0.41280 -0.39804 -0.39503 -0.39421 -0.38990 -0.38594 -0.37512 -0.37485 -0.35787 -0.34878 -0.34419 -0.34147 -0.33484 -0.32104 -0.31553 -0.30638 -0.30351 -0.29250 -0.28436 -0.25052 -0.24807 -0.24440 -0.22719 -0.21685 -0.20833 -0.12237 -0.07986 -0.05621 -0.05269 -0.03174 0.00335 0.02862 0.03771 0.04515 0.09046 0.09409 0.09569 0.09592 0.11043 0.12552 0.13018 0.13838 0.14089 0.14306 0.15068 0.15364 0.15928 0.16404 0.17311 0.17362 0.17821 0.19513 0.19715 0.20303 0.22054 0.22466 0.23486 0.24311 0.24659 0.25070 0.25149 0.26285 0.26296 0.27098 0.27910 0.28195 0.29044 0.29787 0.29805 0.30686 0.31453 0.32131 0.33150 0.33185 0.33471 0.34485 0.35289 0.35831 0.35957 0.36492 0.36695 0.37001 0.37238 0.37891 0.38486 0.38754 0.40023 0.40203 0.41029 0.41322 0.41744 0.42433 0.42550 0.43410 0.43866 0.44552 0.45935 0.47081 0.48652 0.49041 0.50050 0.50857 0.51925 0.52295 0.54639 0.54691 0.56902 0.58977 0.59649 0.60219 0.61040 0.63306 0.63830 0.64980 0.65236 0.67105 0.67723 0.69275 0.69343 0.73896 0.75714 0.76402 0.77358 0.78132 0.80108 0.81162 0.83965 0.86107 0.88066 0.89028 0.89338 0.90825 0.91595 0.94030 0.95061 0.95597 0.96192 0.97786 0.98963 1.00717 1.02187 1.03819 1.05834 1.05970 1.08591 1.09568 1.10360 1.11648 1.15093 1.16515 1.18841 1.20131 1.22548 1.25559 1.27710 1.28224 1.32741 1.36265 1.43804 1.44832 1.49623 1.51249 1.60136 1.73853 1.92759 22.23695 22.38553 22.46749 22.48999 22.53708 22.55602 22.56890 22.58427 22.61883 22.63418 22.68055 22.68878 22.71593 22.71823 22.75607 22.77393 22.78853 31.55938 41.45062 41.53777 52.98637 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 30 31 32 33 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.202537 -0.443037 -0.255092 -0.042620 0.294535 -0.132924 0.172666 0.037144 -0.567867 -0.372621 0.456184 -0.327720 0.369468 -0.346044 -0.815850 -0.347498 -0.339805 0.114904 -0.394526 -0.375361 0.326191 0.303017 0.268679 0.264307 0.239011 0.237185 0.232142 0.231911 0.226585 0.287946 0.255973 0.256372 0.389282 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 19 20 21 F O O N C C C C C C C C C C C C C C C C C -0.202537 -0.053755 -0.255092 -0.042620 0.294535 -0.132924 0.172666 0.037144 -0.264850 -0.103942 0.456184 -0.063413 0.369468 -0.107033 -0.114612 -0.120913 -0.051858 0.114904 -0.138553 -0.118988 0.326191 0.00000 9.42788157e-01 2.26807623e-01 5.78346548e-04 3.73412754e+02 -2.46507659e+01 2.25955144e+02 4.27090963e-02 3.65835571e-01 7.98046324e+01 -6.0512 -2.5694 -2.0159 -0.0010 -0.0004 0.0003 12.1070 37.1254 44.0943 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 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|A|A|A|A|A|A|A|A|A|A|A|A 11.9296 37.1224 44.0821 79.1075 82.7444 83.3900 129.9158 162.5811 176.7512 197.1504 231.4831 253.5304 297.9972 316.3254 361.4518 384.4514 385.1779 406.2636 413.1418 416.6022 478.0445 499.5270 508.1109 529.3675 565.6435 569.8381 587.7338 606.5946 623.7292 630.3671 679.7999 707.1628 727.4095 749.7917 770.8427 796.9404 810.4583 816.1068 839.8491 850.2348 851.6169 902.1872 929.6413 930.5985 949.6335 964.3686 986.0587 992.9375 1002.7780 1009.8626 1050.5744 1061.5931 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