Gaussian 09 GINC-KIMIK2027 CBGUSER 000114269 EM64L-G09RevD.01 4-Oct-2017 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 205.1156095999999 0 1 AuxInfo=1/0/N:14,13,12,9,10,8,11,7,6,15,1,2,3,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2/rA:24FFFNN2C3C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s6;s7;s10;s9s11;s4;s8;s1s2s3s11;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31526.inp" -scrdir="/scratch/" chk=000114269.chk nprocshared=4 mem=7GB #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 000114269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1 1 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 6 8 13 7 8 7 9 10 14 12 16 11 17 12 15 18 19 20 21 22 23 24 1.3441 1.3457 1.3457 1.404 1.4319 1.4654 1.4106 1.344 1.4426 1.4056 1.403 1.4765 1.3848 1.0857 1.3926 1.0926 1.4211 1.5016 1.092 1.1042 1.1063 1.1055 1.1074 1.1001 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 4 4 7 5 5 6 4 4 5 6 6 12 7 7 11 10 10 12 9 9 11 4 4 4 19 19 20 8 8 8 22 22 23 1 1 1 2 2 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 13 13 8 7 9 9 6 10 10 5 14 14 12 16 16 11 17 17 12 15 15 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 11 3 11 11 106.9018 125.6678 127.4003 106.4499 105.537 133.1799 121.2828 109.6881 130.0578 120.2541 111.4207 122.5583 126.0205 117.4435 121.1071 121.4493 117.6774 119.579 122.7436 121.7793 118.1052 120.1155 121.5627 118.8162 119.6211 110.8536 110.9113 110.7793 108.3466 107.6488 108.1828 110.3555 112.2211 112.0247 106.8654 106.6659 108.4229 103.2561 103.2525 116.6749 103.5775 114.2279 114.2359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 8 8 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 4 5 5 5 6 6 16 16 7 7 17 17 10 10 15 15 10 10 10 12 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 13 13 13 13 13 13 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 7 9 7 9 5 14 5 14 19 20 21 19 20 21 6 10 4 14 5 10 5 10 12 16 12 16 11 17 11 17 22 23 24 22 23 24 11 18 11 18 12 15 12 15 9 18 9 18 1 2 3 1 2 3 0.4869 -179.7285 178.6114 -1.604 -0.514 179.7394 -178.596 1.6573 154.7299 -84.8636 35.2872 -27.5291 92.8774 -146.9718 0.0149 -179.998 0.3042 -179.9599 -0.3235 179.6879 179.8602 -0.1283 -179.6494 0.4536 0.1078 -179.7893 -179.9244 0.0705 0.0616 -179.9436 -176.8424 -57.7749 64.4684 3.4492 122.5167 -115.24 -0.027 -179.9899 179.8697 -0.0933 0.0185 179.9862 -179.9762 -0.0084 -0.0372 179.9255 179.9957 -0.0416 179.8438 -59.6599 59.3457 -0.1879 120.3084 -120.686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5300 LenP2D= 18197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.88D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00058 0.00311 0.00843 0.01436 0.01585 0.01649 0.01720 0.01897 0.02051 0.02153 0.02342 0.02639 0.03996 0.04296 0.07200 0.07275 0.07482 0.07646 0.10495 0.10559 0.13626 0.15137 0.15594 0.15849 0.15933 0.16049 0.16053 0.16293 0.16585 0.19619 0.20423 0.21121 0.22473 0.23040 0.24306 0.24838 0.25143 0.25221 0.25930 0.28730 0.31803 0.32906 0.33049 0.33138 0.33423 0.33634 0.33871 0.34208 0.34726 0.34863 0.35367 0.35558 0.35899 0.38374 0.40613 0.41717 0.42583 0.42951 0.44185 0.45666 0.46010 0.47730 0.49134 0.53875 0.55576 RFO step: Lambda=-3.37951970D-08. 1 2 0.00078203 0.00000079 0.00000076 0.00000004 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 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 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 2.68649 2.67275 2.70293 2.64515 2.67450 2.76863 2.66851 2.54261 2.71653 2.66540 2.66102 2.82973 2.65858 2.06812 2.66774 2.06552 2.69796 2.83044 2.06759 2.07914 2.08814 2.08809 2.07864 2.09028 2.09024 1.86657 2.18642 2.23019 1.83659 1.83756 2.30921 2.13640 1.92308 2.26410 2.09600 1.96098 2.14703 2.17518 2.04158 2.13738 2.10423 2.05187 2.10770 2.12358 2.12863 2.08997 2.06388 2.11188 2.09101 2.08023 1.91357 1.93323 1.93329 1.89214 1.89231 1.89833 1.88611 1.95652 1.95682 1.89036 1.89039 1.88163 1.85975 1.83106 1.96851 1.84156 1.97751 1.97345 -0.00015 -3.13641 3.14120 0.00493 0.00049 -3.14108 -3.14085 0.00077 -3.14040 -1.05296 1.05509 0.00089 2.08833 -2.08680 0.00050 -3.14128 -0.00060 3.14096 -0.00021 3.14154 3.13671 -0.00472 3.13958 -0.00024 0.00408 -3.13575 -3.13710 -0.00431 0.00430 3.13708 3.13818 -1.06314 1.05610 -0.00338 2.07848 -2.08546 -0.00331 -3.13141 3.13655 0.00845 -0.00367 -3.10417 -3.13637 0.04631 0.00327 3.13145 3.10436 -0.05064 -2.51962 -0.40492 1.68947 0.66155 2.77625 -1.41255 -0.00006 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00015 0.00000 0.00018 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00005 -0.00004 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00005 0.00001 0.00004 -0.00003 0.00004 -0.00001 0.00002 -0.00010 0.00005 0.00001 0.00006 -0.00007 0.00000 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00008 -0.00002 -0.00001 0.00003 -0.00009 0.00006 -0.00015 0.00001 0.00012 0.00004 0.00013 0.00009 0.00018 -0.00003 0.00009 -0.00008 0.00004 0.00070 0.00075 0.00075 0.00076 0.00081 0.00081 0.00002 -0.00016 0.00001 -0.00012 -0.00004 0.00012 -0.00011 0.00005 -0.00014 -0.00018 -0.00004 -0.00008 0.00015 0.00040 -0.00005 0.00020 0.00136 0.00145 0.00139 0.00150 0.00159 0.00153 0.00004 -0.00009 0.00007 -0.00005 0.00005 0.00065 -0.00020 0.00040 -0.00005 0.00008 -0.00064 -0.00052 -0.00094 -0.00084 -0.00095 -0.00036 -0.00026 -0.00036 -0.00005 -0.00009 0.00006 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00005 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00003 0.00006 0.00004 -0.00009 -0.00014 -0.00011 -0.00019 -0.00016 0.00010 0.00010 0.00015 0.00016 0.00003 -0.00002 -0.00001 -0.00003 -0.00009 -0.00007 -0.00008 0.00001 -0.00001 -0.00002 0.00014 0.00006 0.00011 0.00003 -0.00009 0.00005 -0.00006 0.00008 -0.00007 -0.00020 0.00003 -0.00010 0.00089 0.00091 0.00093 0.00089 0.00092 0.00094 0.00002 0.00012 -0.00011 -0.00002 -0.00007 -0.00022 0.00007 -0.00008 0.00004 -0.00005 0.00019 0.00009 0.00026 0.00027 0.00032 0.00012 0.00013 0.00017 -0.00020 -0.00009 0.00024 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00006 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00008 0.00002 0.00003 -0.00004 -0.00003 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00006 -0.00003 -0.00002 0.00000 -0.00010 0.00009 -0.00009 0.00006 0.00003 -0.00010 0.00002 -0.00010 0.00001 0.00007 0.00019 0.00007 0.00020 0.00073 0.00072 0.00074 0.00072 0.00072 0.00073 -0.00006 -0.00015 -0.00001 -0.00013 0.00010 0.00018 0.00000 0.00008 -0.00023 -0.00012 -0.00010 0.00000 0.00009 0.00020 -0.00001 0.00010 0.00225 0.00236 0.00232 0.00239 0.00250 0.00246 0.00007 0.00003 -0.00004 -0.00007 -0.00002 0.00043 -0.00013 0.00032 0.00000 0.00003 -0.00046 -0.00042 -0.00068 -0.00058 -0.00063 -0.00024 -0.00014 -0.00019 2.68629 2.67266 2.70317 2.64514 2.67450 2.76863 2.66849 2.54260 2.71654 2.66541 2.66103 2.82972 2.65860 2.06813 2.66774 2.06553 2.69796 2.83051 2.06757 2.07912 2.08813 2.08810 2.07864 2.09027 2.09027 1.86654 2.18642 2.23022 1.83654 1.83755 2.30920 2.13643 1.92312 2.26408 2.09599 1.96103 2.14699 2.17516 2.04155 2.13739 2.10425 2.05188 2.10770 2.12357 2.12862 2.08988 2.06397 2.11189 2.09103 2.08018 1.91354 1.93321 1.93333 1.89216 1.89230 1.89833 1.88612 1.95658 1.95675 1.89042 1.89036 1.88161 1.85975 1.83096 1.96860 1.84147 1.97757 1.97347 -0.00024 -3.13639 3.14109 0.00495 0.00055 -3.14088 -3.14078 0.00097 -3.13968 -1.05224 1.05583 0.00161 2.08905 -2.08607 0.00044 -3.14143 -0.00061 3.14083 -0.00011 -3.14146 3.13671 -0.00464 3.13934 -0.00037 0.00397 -3.13574 -3.13701 -0.00411 0.00428 3.13718 3.14042 -1.06078 1.05842 -0.00100 2.08098 -2.08300 -0.00324 -3.13137 3.13651 0.00838 -0.00369 -3.10374 -3.13650 0.04663 0.00327 3.13148 3.10391 -0.05106 -2.52030 -0.40549 1.68885 0.66131 2.77611 -1.41273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.003577 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.159813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 6 8 13 7 8 7 9 10 14 12 16 11 17 12 15 18 19 20 21 22 23 24 1.4216 1.4144 1.4303 1.3998 1.4153 1.4651 1.4121 1.3455 1.4375 1.4105 1.4082 1.4974 1.4069 1.0944 1.4117 1.093 1.4277 1.4978 1.0941 1.1002 1.105 1.105 1.1 1.1061 1.1061 -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 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 6 6 8 7 4 4 7 5 5 6 4 4 5 6 6 12 7 7 11 10 10 12 9 9 11 4 4 4 19 19 20 8 8 8 22 22 23 1 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 13 6 6 13 13 6 6 6 8 8 8 8 8 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 4 5 5 5 6 6 16 16 7 7 17 17 10 10 15 15 10 10 10 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 13 13 13 13 13 13 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 7 9 7 9 5 14 5 14 19 20 21 19 20 21 6 10 4 14 5 10 5 10 12 16 12 16 11 17 11 17 22 23 24 22 23 24 11 18 11 18 12 15 12 15 9 18 9 18 1 2 3 1 2 -0.0084 -179.703 179.9773 0.2827 0.0279 -179.9706 -179.9574 0.0442 -179.9319 -60.3304 60.4522 0.0508 119.6523 -119.5651 0.0285 -179.9821 -0.0345 179.9639 -0.0122 -180.0027 179.7203 -0.2703 179.8846 -0.014 0.2335 -179.665 -179.7423 -0.247 0.2462 179.7415 179.8044 -60.9136 60.5102 -0.1939 119.0881 -119.4881 -0.1895 -179.4163 179.7111 0.4843 -0.2103 -177.8561 -179.7008 2.6534 0.1873 179.4188 177.8669 -2.9015 -144.3635 -23.2001 96.7997 37.9039 159.0672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.1156095999999 AuxInfo=1/0/N:14,13,12,9,10,8,11,7,6,15,1,2,3,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2/rA:24FFFNN2C3C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s6;s7;s10;s9s11;s4;s8;s1s2s3s11;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.108797 0.000000 2.108738 2.114665 0.000000 6.423031 6.289528 6.286874 0.000000 6.164273 5.403454 5.401854 2.294038 0.000000 5.019181 4.988191 4.988055 1.403982 2.332826 0.000000 4.815649 4.288801 4.287451 2.266547 1.410632 1.442582 0.000000 6.960787 6.443640 6.442678 1.431937 1.344029 2.278287 2.206822 0.000000 4.202862 4.680025 4.681983 2.578350 3.661766 1.405642 2.482488 3.671082 0.000000 3.677725 2.972400 2.970139 3.599362 2.550621 2.467577 1.403003 3.583514 2.879383 0.000000 2.423556 2.392479 2.392580 4.148862 3.754676 2.776709 2.392242 4.549632 2.448961 1.392598 0.000000 2.818192 3.492140 3.494681 3.755305 4.184129 2.384875 2.792934 4.583892 1.384779 2.458352 1.421132 0.000000 7.386122 7.491380 7.497081 1.465406 3.707432 2.553011 3.694944 2.597474 3.224706 4.963719 5.296501 4.585329 0.000000 8.432809 7.833319 7.832551 2.550715 2.514067 3.693023 3.648172 1.476510 5.047423 4.985497 6.016818 6.041725 3.117821 0.000000 1.344136 1.345664 1.345656 5.647301 5.028554 4.278221 3.763124 5.964417 3.814570 2.482797 1.501583 2.532935 6.789781 7.410772 0.000000 4.850231 5.579107 5.582731 2.928835 4.507763 2.175226 3.471460 4.245700 1.085739 3.965120 3.439634 2.159939 3.055885 5.479263 4.692019 0.000000 4.051761 2.882021 2.877651 4.427342 2.853090 3.456589 2.162282 4.102107 3.971860 1.092572 2.186083 3.462378 5.854662 5.366215 2.721322 5.057592 0.000000 2.467009 3.718572 3.723080 4.687534 5.275357 3.377431 3.884707 5.626096 2.137267 3.436490 2.178586 1.092026 5.324753 7.066956 2.736708 2.477804 4.355249 0.000000 8.339834 8.387137 8.277598 2.125736 4.054609 3.414890 4.354804 2.778514 4.228111 5.698349 6.178612 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160 161 162 163 164 165 166 167 168 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 -24.29284 -24.28658 -24.28654 -14.07261 -13.99701 -10.13784 -9.98444 -9.96318 -9.95873 -9.94142 -9.93455 -9.92681 -9.92451 -9.92422 -9.91834 -1.22893 -1.12218 -1.11821 -0.94859 -0.83236 -0.80105 -0.73255 -0.70886 -0.67767 -0.67292 -0.62342 -0.57507 -0.57016 -0.53519 -0.52085 -0.52078 -0.51609 -0.48403 -0.45577 -0.44638 -0.42472 -0.41596 -0.40059 -0.39698 -0.39286 -0.39015 -0.38833 -0.37348 -0.37135 -0.36614 -0.35040 -0.34683 -0.33684 -0.32951 -0.32740 -0.31163 -0.28048 -0.22558 -0.22281 -0.21750 -0.06686 -0.04649 -0.00379 0.05375 0.06182 0.07823 0.08132 0.08325 0.09361 0.10455 0.11841 0.12550 0.13534 0.14772 0.14922 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0.04532 -0.00714 -0.01017 0.11564 0.00588 0.01157 0.00569 0.00084 -0.07404 -0.04119 0.07413 0.03016 -0.01764 -0.02567 0.00183 -0.00520 0.06003 -0.02179 -0.02987 -0.06926 -0.06099 -0.14823 -0.09105 0.20868 -0.49527 0.12735 0.17386 0.28115 0.04383 -0.60034 0.40481 0.70526 0.76178 -0.09002 -0.16102 0.03291 0.13322 -1.36208 -0.82676 -0.10095 0.39045 -0.21432 0.01753 -1.03944 -0.58227 0.08709 -0.08236 0.14771 0.03559 0.17931 -0.01899 0.02112 0.18237 -0.13447 0.09637 0.14487 -0.25445 0.17357 -0.10719 -0.09733 -0.21612 -0.00890 0.35686 -0.05278 -0.09782 -0.04713 -0.26843 0.10181 -0.03415 0.04611 0.30990 0.01371 -0.01368 -0.29656 -0.68615 -0.58327 -0.08625 -0.06675 0.17238 0.02042 -0.17957 -0.16602 -0.06989 -0.11783 0.02274 0.04765 0.81783 -0.13207 0.37776 0.33283 0.25166 -0.02726 0.19305 0.50739 0.46447 -0.01256 -0.54296 0.98523 -0.18812 0.38119 -0.35735 -0.40395 1.91098 0.63427 0.01307 0.08268 0.74296 0.29282 -0.14329 -0.48750 0.20751 -0.79711 -0.62461 -0.07404 0.15997 0.02760 -0.00508 0.06259 -0.10978 -0.08145 0.00491 -0.07716 0.02910 0.03607 -0.00164 -0.10128 0.02303 -0.02784 0.00210 -0.01231 0.00025 -0.00034 0.00189 0.01021 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13094 0.86129 1.02742 0.89284 1.28394 1.25274 1.41402 0.40761 0.37642 0.49838 1.13095 0.86130 1.02699 0.89896 1.38330 1.32539 1.23970 0.47096 0.43491 0.37079 1.13095 0.86130 1.02699 0.89898 1.38164 1.32694 1.23981 0.46996 0.43597 0.37070 1.15919 0.83102 0.82385 0.72493 0.96713 0.96829 1.14570 0.08438 0.09352 0.42392 1.15981 0.83025 0.88885 0.76613 0.89537 1.13040 0.88417 -0.07985 0.30173 0.29897 1.17432 0.81395 0.76166 0.30401 0.81928 0.95601 0.82555 -0.08821 -0.08871 0.20825 1.17432 0.81392 0.76173 0.38715 0.91888 0.86352 0.82373 -0.08760 0.08598 0.22653 1.17447 0.81410 0.78086 0.27953 0.93436 0.78557 0.80706 -0.06435 0.06651 0.20811 1.17429 0.81408 0.74654 0.52071 0.91900 0.93548 0.79762 0.04157 0.14119 0.25253 1.17432 0.81395 0.74953 0.58403 0.92116 0.95722 0.75780 0.11329 0.15868 0.21285 1.17423 0.81408 0.75054 0.39463 0.86553 0.93336 0.85159 -0.06315 -0.23466 0.24112 1.17434 0.81405 0.74988 0.56275 0.93705 0.92541 0.76642 0.09441 0.11762 0.23828 1.17421 0.81443 0.73298 0.71786 0.89171 0.84493 0.96352 0.16012 0.12734 0.21707 1.17412 0.81435 0.72308 0.70962 0.88231 0.94845 0.93264 0.16201 0.25887 0.19178 1.17464 0.81374 0.82249 0.26460 0.93494 0.72391 0.72015 0.11742 0.11255 0.08520 0.51793 0.23998 0.50963 0.21023 0.51326 0.22754 0.50977 0.24296 0.50942 0.24227 0.50886 0.24988 0.50120 0.21985 0.50827 0.25338 0.50770 0.25320 7.0746 3.9045 -0.0089 8.0805 -78.1603 -82.0378 -89.0099 4.7231 0.0139 -0.0052 4.9091 1.0315 -5.9405 4.7231 0.0139 -0.0052 110.3506 18.1542 -0.5027 -6.2313 13.4488 1.1748 -5.9988 -0.8941 0.2240 -0.1192 -3574.0826 -740.6183 -165.3425 -17.3331 -0.3944 24.0626 5.0332 -9.8558 0.4883 -713.1736 -657.5963 -165.5883 -0.5720 -2.6337 -4.5828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.1156095999999 AuxInfo=1/0/N:14,13,12,9,10,8,11,7,6,15,1,2,3,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2/rA:24FFFNN2C3C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s6;s7;s10;s9s11;s4;s8;s1s2s3s11;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273177 0.000000 2.261283 2.264602 0.000000 6.385746 6.312338 6.322676 0.000000 6.121726 5.240516 5.772943 2.293898 0.000000 4.998008 5.042438 4.986255 1.399754 2.336967 0.000000 4.788517 4.201462 4.549724 2.255363 1.412117 1.437527 0.000000 6.903103 6.353107 6.663744 1.415286 1.345493 2.262128 2.191477 0.000000 4.225380 4.881012 4.466791 2.570334 3.676589 1.410471 2.495837 3.656796 0.000000 3.658910 2.805014 3.350602 3.593142 2.553146 2.465619 1.408153 3.574260 2.899615 0.000000 2.431844 2.433087 2.443001 4.151547 3.774749 2.782179 2.411546 4.550706 2.467115 1.411709 0.000000 2.849494 3.713560 3.204207 3.766203 4.212791 2.401833 2.819301 4.589321 1.406860 2.482949 1.427699 0.000000 7.346821 7.580889 7.398968 1.465096 3.708054 2.544472 3.682416 2.586540 3.198879 4.954668 5.290395 4.582175 0.000000 8.387418 7.734228 8.106067 2.560234 2.518421 3.700980 3.650155 1.497426 5.054614 4.991583 6.037552 6.069183 3.130289 0.000000 1.421628 1.414358 1.430329 5.647375 5.062472 4.278788 3.790798 5.973909 3.815998 2.516859 1.497804 2.511208 6.774889 7.440723 0.000000 4.881074 5.844510 5.249296 2.942213 4.537378 2.200963 3.497205 4.247840 1.094404 3.993972 3.460498 2.177798 3.044712 5.501741 4.688327 0.000000 4.005250 2.490046 3.507718 4.434320 2.873420 3.462761 2.179923 4.114636 3.992625 1.093025 2.192716 3.478659 5.858642 5.391127 2.754240 5.086968 0.000000 2.539360 4.035359 3.211153 4.707997 5.306434 3.402746 3.912887 5.636673 2.169465 3.459933 2.181514 1.094119 5.333245 7.100474 2.695581 2.507224 4.366116 0.000000 8.344463 8.412966 8.330335 2.107268 4.008453 3.425577 4.336032 2.703202 4.257162 5.697471 6.207674 5.616173 1.100232 2.668499 7.703792 4.144614 6.499969 6.410109 0.000000 7.264820 7.727133 7.642783 2.124973 4.311658 2.882323 4.117500 3.298811 3.226514 5.278649 5.444964 4.594704 1.104997 3.879711 6.891161 2.872219 6.229671 5.223783 1.788713 0.000000 7.443644 7.825906 7.316567 2.124994 4.311835 2.883119 4.118084 3.298367 3.230908 5.279474 5.447868 4.598448 1.104971 3.878372 6.881138 2.880498 6.231608 5.232141 1.788804 1.796550 0.000000 8.705536 7.770627 8.324097 3.434308 2.603850 4.363969 3.956123 2.115139 5.767342 5.153279 6.360693 6.620734 4.195630 1.099970 7.665796 6.346801 5.330776 7.692334 3.767283 4.922362 4.919903 0.000000 8.826235 8.305664 8.794514 2.912730 3.248371 4.139235 4.263314 2.170746 5.407289 5.612078 6.579350 6.500364 3.153821 1.106127 8.006067 5.733399 6.060011 7.489016 2.518288 3.653887 4.068917 1.788273 0.000000 8.972276 8.397783 8.513562 2.910422 3.250675 4.137994 4.264126 2.170944 5.407240 5.613329 6.581093 6.501047 3.149417 1.106106 7.997121 5.733896 6.063496 7.492434 2.513780 4.065313 3.648162 1.788272 1.787571 0.000000 1.5357507 0.3003206 0.2648312 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5286 LenP2D= 18147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.19D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.339602595157 -794.361834026551 -0.022231431394 -794.534516857464 -0.172682830913 -794.547922079127 -0.013405221663 -794.586222999538 -0.038300920412 -794.588094443062 -0.001871443524 -794.588208228695 -0.000113785632 -794.588239827815 -0.000031599120 -794.588241153268 -0.000001325454 -794.588305780698 -0.000064627429 -794.588305960702 -0.000000180005 -794.588305932979 0.000000027724 -794.588306042007 -0.000000109028 -794.588306046878 -0.000000004871 -794.588306047473 -0.000000000595 -794.588306047496 -0.000000000024 -794.588306047507 -0.000000000010 -794.588306048 17 7.917148762471e+02 -3.839882165633e+03 1.266168454501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78334845e+00 1.53615266e+00 -3.48784019e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025039568 0.068046838 -0.000345345 -0.006225465 -0.040879205 -0.062956277 -0.006730373 -0.040462063 0.063109562 -0.001028640 -0.005617012 0.001986061 0.000974739 -0.005294699 -0.000345786 0.003291151 -0.008534529 0.000124070 0.012152120 0.005287578 0.000020601 -0.019076830 0.012175885 -0.000069505 0.018886935 0.002437090 0.000122743 0.008215090 -0.012967909 0.000131084 -0.009517224 0.011333180 -0.000104371 -0.017779388 0.001126928 0.000013212 0.001819234 0.001679139 -0.001633361 0.009789864 -0.011611351 -0.000365111 0.035461391 0.010627330 0.000128151 0.000086475 0.006557061 -0.000237325 -0.001500523 -0.000645216 0.000011851 -0.002656680 -0.000201812 -0.000002681 -0.001985823 -0.001245540 -0.000495725 0.000449421 0.000561643 0.000062461 -0.000737277 -0.002207641 0.000029970 -0.003907860 0.004191831 0.000271159 0.002446295 0.003020355 -0.001947655 0.002612937 0.002622120 0.002492215 0.068046838 0.016797126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.607521665216 -794.607548701021 -0.000027035806 -794.607548751471 -0.000000050450 -794.607548836180 -0.000000084709 -794.607548865398 -0.000000029218 -794.607548867213 -0.000000001815 -794.607548867422 -0.000000000209 -794.607548867433 -0.000000000011 -794.607548867459 -0.000000000026 -794.607548867 9 7.910198037645e+02 -3.819741750669e+03 1.256600406111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 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 -24.296067 -24.293328 -24.286641 -14.075103 -13.999163 -10.142068 -9.986186 -9.964199 -9.961093 -9.943792 -9.940212 -9.932078 -9.929315 -9.928140 -9.920136 -1.175765 -1.103154 -1.093747 -0.954944 -0.835566 -0.798826 -0.733096 -0.706094 -0.680993 -0.673273 -0.624404 -0.571304 -0.566868 -0.535807 -0.508269 -0.505122 -0.502482 -0.484741 -0.452423 -0.448983 -0.421525 -0.417210 -0.400350 -0.397887 -0.385120 -0.379765 -0.377028 -0.373096 -0.370902 -0.366930 -0.349515 -0.347591 -0.338751 -0.331566 -0.329355 -0.311456 -0.281419 -0.229677 -0.226174 -0.218275 -0.070229 -0.055005 -0.006082 0.039832 0.051155 0.055262 0.061574 0.062484 0.081687 0.090683 0.106705 0.116283 0.125929 0.129418 0.131041 0.147019 0.160588 0.165774 0.167757 0.178429 0.185325 0.196561 0.204382 0.208002 0.243359 0.250995 0.255068 0.264569 0.265990 0.279089 0.295444 0.299273 0.304736 0.316615 0.318158 0.329465 0.350520 0.353703 0.360317 0.361060 0.366074 0.383417 0.391657 0.395341 0.408878 0.417885 0.424047 0.437568 0.459977 0.471930 0.497193 0.512310 0.513366 0.530838 0.599792 0.604483 0.627163 0.630495 0.638919 0.658082 0.672117 0.690769 0.728423 0.769106 0.785486 0.798940 0.816522 0.858414 0.871365 0.890423 0.912535 0.933589 0.942493 0.960774 0.969143 1.002445 1.007868 1.019693 1.030878 1.046970 1.062125 1.083689 1.092403 1.102981 1.117283 1.124097 1.142813 1.154509 1.200822 1.211349 1.289232 1.331981 1.414571 1.458254 1.477526 1.804449 1.858581 2.189240 22.255680 22.409943 22.451861 22.510462 22.547207 22.571557 22.609279 22.634723 22.711195 22.765192 31.491994 31.554040 52.918363 52.942077 53.070339 37.166681 37.166895 37.167250 22.044946 22.046538 15.964964 15.956161 15.957346 15.953042 15.952506 15.953824 15.954880 15.955070 15.953838 15.955405 3.300231 3.871589 3.885003 1.789653 1.979871 1.584948 1.711015 1.620153 1.702816 1.697426 2.211287 1.728316 1.989675 1.467540 1.899830 2.431314 2.691064 1.531046 1.597963 1.044742 1.608761 1.244474 0.995302 1.287589 1.827820 2.701584 2.947138 1.218304 1.557729 1.637271 2.991788 3.226895 1.798798 3.378724 2.514499 1.470276 1.362250 1.929146 1.481493 1.445233 1.591175 1.811447 1.869615 3.078635 3.596384 1.442455 1.758617 2.471041 1.370520 1.213762 1.167322 2.010241 1.333675 1.381422 1.286176 1.320902 1.425230 1.371065 1.339597 1.656079 1.840013 1.597197 1.492358 1.120383 1.978289 1.831822 1.368804 1.490262 1.635203 1.922801 1.470813 1.467134 1.621052 1.456016 1.488885 1.986331 1.751636 2.245037 1.509791 1.827556 2.027642 2.061299 1.672106 2.230091 2.088511 1.605259 2.553818 2.257073 2.225192 1.555873 1.671095 3.117889 2.547717 2.011457 2.221880 3.052395 2.240034 2.286640 2.746546 2.229459 2.236124 2.399382 2.438233 2.880554 3.315232 3.111170 2.877173 3.037233 3.216916 2.929352 2.750198 2.939489 2.965646 3.183197 2.925930 2.551525 3.010491 2.974256 2.929819 3.018266 2.711248 2.641946 3.226454 3.054907 2.790096 2.958648 3.161284 3.025173 2.725708 3.260161 2.703120 2.840008 3.012739 3.875071 4.272675 6.320874 6.361541 6.448342 57.404914 57.398867 57.409910 57.393839 57.409089 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13103 0.86125 1.02970 0.91382 1.32701 1.26217 1.32017 0.44570 0.42547 0.45586 1.13102 0.86124 1.03013 0.91220 1.39675 1.15091 1.36362 0.48591 0.35613 0.47852 1.13104 0.86125 1.03070 0.91380 1.36574 1.40247 1.13632 0.47057 0.50531 0.35357 1.15918 0.83102 0.82484 0.71639 0.97217 0.97355 1.14429 0.08233 0.08414 0.42078 1.15983 0.83022 0.89091 0.77184 0.89373 1.12360 0.88672 -0.07529 0.29669 0.29976 1.17431 0.81395 0.76156 0.30696 0.82023 0.95544 0.82818 -0.08751 -0.09374 0.20851 1.17432 0.81392 0.76113 0.39314 0.91790 0.86549 0.82303 -0.07722 0.07365 0.22663 1.17446 0.81410 0.78046 0.28531 0.93108 0.79097 0.80461 -0.05708 0.06375 0.20677 1.17432 0.81410 0.74540 0.54240 0.91086 0.93133 0.79283 0.02999 0.14516 0.25636 1.17435 0.81398 0.74951 0.60317 0.91644 0.95439 0.74923 0.11482 0.17145 0.21629 1.17426 0.81410 0.75161 0.39799 0.85904 0.92820 0.85040 -0.12635 -0.20326 0.24671 1.17437 0.81405 0.75117 0.56259 0.93079 0.91927 0.76147 0.10212 0.07987 0.23498 1.17421 0.81442 0.73343 0.71992 0.89261 0.84505 0.96495 0.16633 0.12768 0.21256 1.17415 0.81435 0.72323 0.71185 0.87384 0.94835 0.92857 0.16225 0.26328 0.19084 1.17490 0.81367 0.81247 0.38373 0.90531 0.68405 0.68801 0.11187 0.10486 0.08273 0.51360 0.24420 0.50829 0.20879 0.51218 0.23042 0.51153 0.23440 0.50921 0.24428 0.50921 0.24394 0.50424 0.21590 0.50605 0.25700 0.50606 0.25713 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 F F F N N C C C C C C C C C C H H H H H H H H H -0.172174 -0.166435 -0.170768 -0.208683 -0.078033 0.312115 0.028015 0.205580 -0.342743 -0.463613 0.307304 -0.330692 -0.651169 -0.790696 0.238407 0.242197 0.282914 0.257405 0.254077 0.246508 0.246854 0.279869 0.236947 0.236814 0.00000 2.86007592e+00 1.51487496e+00 3.27035882e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2696 3.8504 0.0831 8.2268 -79.2766 -82.1883 -89.3956 5.5717 0.7069 0.2537 4.3436 1.4319 -5.7755 5.5717 0.7069 0.2537 112.4404 19.6497 1.4586 -6.8150 13.3873 1.2268 -5.1288 -2.5516 3.2213 -0.4119 -3599.7578 -752.3329 -176.2314 2.0151 -4.1859 29.6694 -10.1947 -2.4157 -10.5986 -720.8884 -671.4208 -166.2219 0.0899 -5.9433 6.4918 0 -794.6075489 3.869E-9 1.826E-5 3.2293281,1.064593,-4.2939211,4.142432,0.5255566,0.1885999 C01 [X(C10H9F3N2)] 2.8600759 1.514875 0.0327036 @ 0.000013577 -0.000052725 0.000039726 -0.000009698 0.000018222 0.000004295 -0.000025726 0.000006146 0.000032323 0.000008668 0.000024151 -0.000020218 0.000001543 -0.000012884 0.000010044 0.000011067 -0.000014164 0.000024242 0.000037891 0.000003541 -0.000011394 -0.000043627 -0.000003719 0.000006089 0.000011116 0.000008764 0.000010559 -0.000017165 0.000002337 -0.000014728 0.000033204 0.000035841 0.000010796 -0.000008940 -0.000019875 -0.000006496 0.000000724 0.000001350 -0.000012524 -0.000006998 -0.000001115 0.000006069 -0.000009212 -0.000017173 -0.000079667 -0.000001057 0.000007058 -0.000001002 0.000002317 -0.000006752 0.000003350 0.000002653 -0.000001033 0.000003908 -0.000006638 0.000000495 -0.000003214 -0.000001926 0.000001682 0.000002614 0.000000781 0.000002259 0.000001350 -0.000000707 0.000004163 -0.000011450 0.000006030 0.000014980 -0.000000914 0.000002119 -0.000001552 0.000006243 205.1156095999999 AuxInfo=1/0/N:14,13,12,9,10,8,11,7,6,15,1,2,3,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2/rA:24FFFNN2C3C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s6;s7;s10;s9s11;s4;s8;s1s2s3s11;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000114269 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.1156095999999 0 1 AuxInfo=1/0/N:14,13,12,9,10,8,11,7,6,15,1,2,3,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2/rA:24FFFNN2C3C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s6;s7;s10;s9s11;s4;s8;s1s2s3s11;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13080.inp" -scrdir="/scratch/" chk=000114269-Freq.chk nprocshared=4 mem=7GB #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 000114269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1 1 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000070 0.000020 0.014649 0.004439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.314308e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.5139750112 168 396 168 55 55 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 24 24 24 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 0 205.1156095999999 AuxInfo=1/0/N:14,13,12,9,10,8,11,7,6,15,1,2,3,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2/rA:24FFFNN2C3C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s6;s7;s10;s9s11;s4;s8;s1s2s3s11;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273177 0.000000 2.261283 2.264602 0.000000 6.385746 6.312338 6.322676 0.000000 6.121725 5.240516 5.772943 2.293899 0.000000 4.998007 5.042438 4.986255 1.399754 2.336968 0.000000 4.788516 4.201462 4.549724 2.255363 1.412117 1.437527 0.000000 6.903103 6.353107 6.663744 1.415286 1.345494 2.262129 2.191478 0.000000 4.225380 4.881013 4.466792 2.570333 3.676589 1.410471 2.495837 3.656796 0.000000 3.658909 2.805014 3.350602 3.593142 2.553146 2.465619 1.408153 3.574261 2.899615 0.000000 2.431843 2.433088 2.443002 4.151547 3.774748 2.782178 2.411545 4.550706 2.467116 1.411709 0.000000 2.849494 3.713561 3.204208 3.766203 4.212791 2.401832 2.819300 4.589321 1.406861 2.482950 1.427700 0.000000 7.346821 7.580889 7.398968 1.465096 3.708054 2.544472 3.682415 2.586540 3.198878 4.954668 5.290394 4.582174 0.000000 8.387417 7.734228 8.106067 2.560234 2.518421 3.700980 3.650155 1.497426 5.054613 4.991584 6.037551 6.069183 3.130289 0.000000 1.421627 1.414359 1.430329 5.647375 5.062471 4.278787 3.790797 5.973909 3.815998 2.516858 1.497804 2.511208 6.774889 7.440723 0.000000 4.881073 5.844510 5.249296 2.942213 4.537378 2.200963 3.497205 4.247841 1.094404 3.993972 3.460497 2.177797 3.044712 5.501741 4.688326 0.000000 4.005249 2.490046 3.507717 4.434320 2.873419 3.462761 2.179923 4.114637 3.992625 1.093025 2.192716 3.478659 5.858641 5.391127 2.754239 5.086967 0.000000 2.539360 4.035359 3.211153 4.707997 5.306434 3.402745 3.912887 5.636674 2.169466 3.459933 2.181515 1.094119 5.333245 7.100474 2.695580 2.507224 4.366116 0.000000 8.344462 8.412966 8.330335 2.107268 4.008454 3.425577 4.336031 2.703201 4.257162 5.697471 6.207673 5.616172 1.100233 2.668498 7.703791 4.144615 6.499969 6.410109 0.000000 7.264820 7.727133 7.642783 2.124972 4.311659 2.882324 4.117500 3.298810 3.226514 5.278650 5.444964 4.594704 1.104997 3.879710 6.891161 2.872219 6.229671 5.223783 1.788713 0.000000 7.443644 7.825906 7.316567 2.124994 4.311836 2.883120 4.118084 3.298366 3.230908 5.279475 5.447868 4.598448 1.104971 3.878371 6.881138 2.880499 6.231608 5.232141 1.788803 1.796551 0.000000 8.705535 7.770627 8.324097 3.434308 2.603850 4.363969 3.956123 2.115139 5.767341 5.153280 6.360692 6.620734 4.195630 1.099971 7.665795 6.346801 5.330776 7.692334 3.767282 4.922361 4.919903 0.000000 8.826235 8.305664 8.794515 2.912730 3.248372 4.139235 4.263314 2.170746 5.407289 5.612079 6.579350 6.500364 3.153821 1.106127 8.006067 5.733399 6.060011 7.489016 2.518288 3.653887 4.068917 1.788273 0.000000 8.972276 8.397783 8.513562 2.910422 3.250676 4.137995 4.264127 2.170944 5.407240 5.613330 6.581093 6.501047 3.149418 1.106106 7.997121 5.733897 6.063496 7.492435 2.513780 4.065313 3.648162 1.788272 1.787572 0.000000 C10H9F3N2 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 0 205.1156095999999 AuxInfo=1/0/N:14,13,12,9,10,8,11,7,6,15,1,2,3,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2/rA:24FFFNN2C3C3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;s4;s5s6;s4s5;s6;s7;s10;s9s11;s4;s8;s1s2s3s11;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5357505 0.3003206 0.2648312 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= 5886 NPrTT= 30723 LenC2= 5286 LenP2D= 18147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.19D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -794.353258379284 -794.356876161529 -0.003617782244 -794.563542541836 -0.206666380307 -794.583753414175 -0.020210872339 -794.605097635556 -0.021344221381 -794.607509788394 -0.002412152838 -794.607571580326 -0.000061791932 -794.607590437978 -0.000018857652 -794.607591932986 -0.000001495008 -794.607543435248 0.000048497738 -794.607543653759 -0.000000218512 -794.607543585781 0.000000067979 -794.607543699640 -0.000000113859 -794.607543705423 -0.000000005783 -794.607543705665 -0.000000000242 -794.607543705696 -0.000000000031 -794.607543705664 0.000000000031 -794.607543706 17 7.910198204021e+02 -3.819741734813e+03 1.256600395694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190913. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 3.83D+02 1.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 1.09D+02 1.65D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 5.23D-01 8.09D-02. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 2.81D-04 3.07D-03. 58 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 5.25D-08 2.83D-05. 12 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 7.02D-12 3.37D-07. 3 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 2.03D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.244 -6.328 122.585 0.161 0.040 64.683 330.915 -9.666 258.704 0.785 0.340 104.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036.300S Wed Oct 4 06:10:50 2017 -24.29607 -24.29333 -24.28664 -14.07510 -13.99916 -10.14207 -9.98618 -9.96420 -9.96109 -9.94379 -9.94021 -9.93208 -9.92931 -9.92814 -9.92014 -1.17577 -1.10316 -1.09375 -0.95494 -0.83557 -0.79882 -0.73310 -0.70609 -0.68099 -0.67327 -0.62440 -0.57130 -0.56687 -0.53581 -0.50827 -0.50512 -0.50248 -0.48474 -0.45242 -0.44898 -0.42152 -0.41721 -0.40035 -0.39789 -0.38512 -0.37977 -0.37703 -0.37310 -0.37090 -0.36693 -0.34952 -0.34759 -0.33875 -0.33157 -0.32936 -0.31146 -0.28142 -0.22968 -0.22617 -0.21828 -0.07023 -0.05501 -0.00608 0.03983 0.05115 0.05526 0.06157 0.06248 0.08169 0.09068 0.10671 0.11628 0.12593 0.12942 0.13104 0.14702 0.16059 0.16577 0.16776 0.17843 0.18533 0.19656 0.20438 0.20800 0.24336 0.25099 0.25506 0.26456 0.26600 0.27909 0.29543 0.29927 0.30473 0.31661 0.31815 0.32947 0.35052 0.35370 0.36031 0.36106 0.36608 0.38343 0.39166 0.39534 0.40888 0.41788 0.42405 0.43757 0.45997 0.47193 0.49719 0.51231 0.51337 0.53084 0.59979 0.60448 0.62717 0.63049 0.63892 0.65808 0.67211 0.69077 0.72843 0.76911 0.78548 0.79893 0.81652 0.85842 0.87136 0.89042 0.91253 0.93359 0.94249 0.96077 0.96914 1.00245 1.00786 1.01969 1.03088 1.04696 1.06212 1.08369 1.09239 1.10298 1.11728 1.12410 1.14281 1.15450 1.20082 1.21135 1.28923 1.33197 1.41457 1.45825 1.47752 1.80445 1.85858 2.18924 22.25568 22.40994 22.45186 22.51046 22.54721 22.57156 22.60928 22.63472 22.71119 22.76519 31.49200 31.55404 52.91836 52.94207 53.07034 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 F F F N N C C C C C C C C C C H H H H H H H H H -0.172164 -0.166443 -0.170758 -0.208663 -0.078024 0.312116 0.028030 0.205573 -0.342754 -0.463638 0.307340 -0.330733 -0.651175 -0.790695 0.238378 0.242196 0.282927 0.257421 0.254079 0.246505 0.246852 0.279869 0.236945 0.236815 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 F F F N N C C C C C C C C C C -0.172164 -0.166443 -0.170758 -0.208663 -0.078024 0.312116 0.028030 0.205573 -0.100558 -0.180710 0.307340 -0.073312 0.096261 -0.037066 0.238378 0.00000 2.87722486e+00 1.48197685e+00 -3.27583790e-02 1.84243800e+02 -6.32819546e+00 1.22584514e+02 1.60806962e-01 4.03623846e-02 6.46825068e+01 -9.8931 -8.2781 -0.0008 0.0006 0.0007 2.3568 16.6755 59.4439 66.6183 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 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 16.4467 59.3607 66.6126 129.8288 136.7594 152.7511 168.2973 229.7869 263.9298 267.6254 292.0812 306.2030 364.8247 386.2974 436.0485 491.9550 495.9337 523.1421 552.0572 588.4673 631.7019 647.5888 665.4712 683.0615 736.4666 774.3121 813.4102 861.3453 892.4495 914.7659 946.0163 975.8569 993.3127 1013.6133 1033.3884 1046.3686 1087.5837 1121.4559 1151.7731 1176.2331 1191.2051 1257.0305 1297.7592 1310.8699 1369.7895 1396.1032 1402.7385 1441.4280 1445.2140 1464.9400 1468.7854 1480.9125 1487.7137 1488.7934 1518.7672 1595.5757 1634.6268 2983.7848 2987.6483 3058.7560 3067.6949 3120.2696 3125.6568 3147.7342 3171.0620 3180.8030 9.0962 1.0843 4.4263 3.1453 6.2925 1.2573 2.8262 4.6207 5.2181 5.0735 3.9056 4.7642 7.8345 8.5191 3.1467 8.1907 7.9826 6.6186 4.4290 5.9697 3.9703 7.6207 5.6370 5.6500 7.3131 4.0921 1.5349 3.4425 6.2037 1.5190 1.3442 8.8747 1.7961 3.7459 4.7178 1.5049 3.1939 1.3151 1.4836 1.9145 3.7940 1.8390 4.3454 2.7188 3.8407 1.2769 4.0524 1.4325 2.2271 1.0430 1.5429 1.0422 1.1312 3.7645 4.3195 7.4080 7.6987 1.0395 1.0360 1.0979 1.1023 1.0979 1.0963 1.0889 1.0965 1.0934 0.0014 0.0023 0.0116 0.0312 0.0693 0.0173 0.0472 0.1438 0.2142 0.2141 0.1963 0.2632 0.6144 0.7490 0.3525 1.1679 1.1568 1.0672 0.7953 1.2180 0.9335 1.8830 1.4708 1.5532 2.3370 1.4455 0.5983 1.5048 2.9112 0.7489 0.7088 4.9794 1.0441 2.2675 2.9684 0.9708 2.2258 0.9745 1.1596 1.5606 3.1719 1.7121 4.3119 2.7526 4.2459 1.4664 4.6981 1.7536 2.7407 1.3187 1.9612 1.3467 1.4752 4.9161 5.8704 11.1119 12.1201 5.4526 5.4484 6.0520 6.1117 6.2978 6.3106 6.3565 6.4966 6.5177 0.7601 0.0624 1.1039 0.3690 0.3557 1.1086 3.4152 2.7074 3.2533 0.9472 0.5587 2.4930 3.5152 0.9469 4.1151 3.1740 0.3617 5.9364 4.3630 10.6091 4.0852 9.0690 4.9487 0.8296 13.4297 0.5719 62.6373 57.9259 42.2103 62.2005 0.6282 208.4045 12.1053 108.9301 114.1902 3.1094 40.6507 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