Gaussian 09 GINC-KIMIK2069 CBGUSER 000297137 EM64L-G09RevD.01 21-Apr-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 171.05960319999997 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,1,6,5,3,4,2/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s2s4s7;s1s7;s5s9;s2s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4972.inp" -scrdir="/scratch/" chk=000297137.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 000297137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 9 8 11 7 20 8 21 10 22 12 23 8 9 13 12 10 14 11 15 16 17 18 19 1.3654 1.4362 1.4433 1.4162 0.9965 1.4085 1.0002 1.4303 0.9793 1.43 0.989 1.5534 1.5479 1.1176 1.5456 1.5446 1.1158 1.5405 1.1133 1.1066 1.1021 1.1096 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 8 10 12 3 3 3 8 8 9 2 2 2 4 4 7 1 1 1 7 7 10 5 5 5 9 9 11 2 2 2 10 10 16 6 6 6 8 8 18 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 20 21 22 23 8 9 13 9 13 13 4 7 12 7 12 12 7 10 14 10 14 14 9 11 15 11 15 15 10 16 17 16 17 17 8 18 19 18 19 19 114.9869 110.2655 110.5841 110.6081 109.3182 109.4375 111.0972 103.3374 112.6907 110.1073 109.7691 108.9862 111.5933 103.4719 106.6493 111.0303 115.0543 109.3645 108.4928 105.8856 110.2384 111.2076 111.5079 104.1716 110.4333 109.4576 110.982 110.5157 111.0664 108.3235 109.5299 102.625 112.1852 113.416 110.2694 107.4157 104.0941 111.0125 110.9365 112.3699 110.6573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 20 20 20 21 21 21 22 22 22 23 23 23 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 2 2 2 4 4 4 7 7 7 1 1 1 7 7 7 14 14 14 5 5 5 9 9 9 15 15 15 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 7 12 10 16 17 8 9 13 2 7 12 9 11 15 8 18 19 2 4 12 2 4 12 2 4 12 1 10 14 1 10 14 1 10 14 6 18 19 6 18 19 6 18 19 5 11 15 5 11 15 5 11 15 2 16 17 2 16 17 2 16 17 60.6423 -56.8766 178.85 62.4797 -60.1714 -177.3097 -54.7931 70.2792 -172.0722 80.2739 -159.1216 -33.069 175.0151 -65.7634 56.814 74.1275 -168.17 -49.0869 171.825 52.9063 -70.6849 47.6807 -71.238 165.1708 -75.2394 165.8419 42.2507 -50.7337 -169.9368 65.855 72.4911 -46.712 -170.9202 -164.4 76.3969 -47.8113 -75.7152 171.1267 46.6611 41.062 -72.096 163.4384 162.2982 49.1402 -75.3255 52.0239 -66.8239 169.4962 171.7561 52.9082 -70.7717 -64.209 176.9432 53.2633 -174.3729 -53.3515 72.403 -59.3679 61.6535 -172.592 63.9963 -174.9823 -49.2278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4265 LenP2D= 15077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.34D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00568 0.00754 0.01103 0.01277 0.01312 0.01432 0.02384 0.02872 0.03006 0.03977 0.04783 0.04987 0.05078 0.05282 0.05564 0.05926 0.06002 0.06334 0.06817 0.07081 0.07295 0.08614 0.09796 0.10606 0.11212 0.11390 0.11993 0.12028 0.13842 0.15330 0.15771 0.16046 0.16292 0.16901 0.17042 0.18017 0.19090 0.21186 0.23405 0.24385 0.26503 0.27092 0.28031 0.29037 0.31843 0.31923 0.32255 0.32637 0.32965 0.33431 0.33482 0.35219 0.37057 0.38314 0.40458 0.42387 0.43210 0.44231 0.47688 0.48422 0.49856 0.51581 RFO step: Lambda=-1.76563398D-06. 1 2 3 0.00256322 0.00000386 0.00000000 0.00000446 0.00000298 0.00000298 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.77302 2.79858 2.79728 2.74754 1.87968 2.73267 1.88962 2.76360 1.87189 2.78489 1.87617 2.93724 2.92473 2.08869 2.90919 2.89388 2.08589 2.91717 2.10487 2.08736 2.08335 2.07922 2.08929 1.96473 1.85477 1.84849 1.90718 1.87662 1.93026 1.94180 1.83950 1.97079 1.88722 1.88818 1.94080 1.93499 1.81006 1.88203 1.91482 1.98162 1.87714 1.90490 1.84122 1.95147 1.93204 1.95203 1.87915 1.97856 1.94021 1.90620 1.87377 1.88311 1.88131 1.92827 1.83517 1.93119 1.95613 1.92901 1.89256 1.84730 1.94637 1.91951 1.92756 1.92866 1.09497 -0.99870 -3.13155 1.14155 -0.97050 -3.05206 -1.03802 1.16701 -3.07364 1.45488 -2.70349 -0.53724 3.03447 -1.13821 0.98668 1.19683 -3.02741 -0.92922 3.00835 0.87994 -1.24544 0.81960 -1.30881 2.84899 -1.26898 2.88579 0.76041 -0.91386 -3.00484 1.08930 1.26865 -0.82233 -3.01137 -2.92651 1.26570 -0.92335 -1.25339 3.01740 0.88414 0.82124 -1.19116 2.95877 2.92825 0.91585 -1.21740 1.03478 -1.12050 3.12525 3.10937 0.95409 -1.08334 -0.99584 3.13206 1.09463 3.09292 -1.08004 1.08173 -1.09509 1.01514 -3.10628 0.93641 3.04664 -1.07477 -0.00019 0.00021 -0.00007 -0.00008 -0.00010 -0.00043 -0.00021 -0.00003 0.00004 -0.00004 0.00005 0.00002 -0.00003 -0.00008 0.00021 0.00007 -0.00001 -0.00005 -0.00007 0.00004 0.00005 -0.00002 0.00005 0.00000 0.00004 -0.00004 0.00002 0.00002 0.00008 -0.00001 0.00002 -0.00011 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00008 0.00013 -0.00002 -0.00010 0.00000 0.00011 0.00012 -0.00001 -0.00011 0.00005 -0.00001 0.00002 -0.00003 -0.00008 0.00005 0.00004 0.00003 0.00001 -0.00009 -0.00001 0.00002 0.00004 0.00004 0.00001 -0.00005 -0.00001 -0.00002 -0.00013 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00007 -0.00005 -0.00002 -0.00008 -0.00006 0.00000 -0.00002 0.00006 -0.00004 -0.00006 -0.00006 -0.00004 0.00005 -0.00006 -0.00001 0.00008 -0.00003 0.00003 0.00011 0.00001 -0.00004 -0.00004 0.00002 -0.00003 -0.00003 0.00004 -0.00006 -0.00007 0.00000 -0.00001 -0.00006 0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00006 0.00002 0.00006 0.00006 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 0.00007 0.00007 0.00004 -0.00002 -0.00001 -0.00005 -0.00021 -0.00016 0.00014 -0.00024 -0.00018 -0.00022 -0.00012 -0.00008 -0.00014 -0.00026 -0.00004 0.00006 -0.00007 0.00000 -0.00011 0.00045 0.00006 0.00018 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00022 0.00016 0.00091 0.00052 -0.00009 0.00030 0.00024 -0.00034 -0.00060 0.00032 0.00010 0.00016 -0.00034 0.00000 -0.00006 0.00007 0.00018 -0.00008 -0.00007 0.00078 0.00005 -0.00026 -0.00040 -0.00042 0.00009 -0.00002 0.00013 0.00038 -0.00013 0.00054 0.00007 -0.00002 -0.00024 -0.00019 -0.00014 -0.00009 -0.00014 0.00034 -0.00009 -0.00002 -0.00001 -0.00105 -0.00086 -0.00089 -0.00103 -0.00113 -0.00099 0.00022 -0.00017 -0.00012 -0.00049 -0.00085 -0.00062 0.00025 0.00018 0.00006 -0.00045 -0.00067 -0.00058 0.00225 0.00230 0.00214 0.00216 0.00221 0.00204 0.00219 0.00224 0.00208 -0.00192 -0.00181 -0.00117 -0.00180 -0.00169 -0.00105 -0.00171 -0.00160 -0.00096 -0.00156 -0.00130 -0.00121 -0.00134 -0.00108 -0.00100 -0.00124 -0.00098 -0.00090 -0.00018 -0.00011 -0.00023 -0.00030 -0.00022 -0.00034 -0.00086 -0.00079 -0.00091 0.00215 0.00243 0.00195 0.00177 0.00205 0.00157 0.00222 0.00250 0.00202 -0.00023 0.00068 -0.00027 -0.00033 -0.00018 -0.00158 -0.00050 -0.00054 -0.00003 -0.00018 0.00020 0.00003 -0.00028 -0.00019 0.00083 0.00007 -0.00001 -0.00017 -0.00018 0.00013 0.00016 -0.00002 0.00013 0.00056 0.00065 -0.00091 0.00017 0.00010 0.00041 -0.00031 0.00126 -0.00064 -0.00047 -0.00014 -0.00009 -0.00048 -0.00026 -0.00045 0.00095 0.00036 -0.00039 -0.00027 0.00047 0.00050 0.00040 -0.00071 -0.00002 0.00029 0.00057 -0.00041 -0.00091 0.00039 -0.00042 0.00071 -0.00031 -0.00022 -0.00010 0.00034 0.00055 0.00091 -0.00021 -0.00040 -0.00009 -0.00071 -0.00139 -0.00044 -0.00046 0.00020 0.00030 -0.00029 -0.00433 -0.00509 -0.00469 -0.00155 -0.00249 -0.00174 0.00123 0.00088 0.00202 -0.00483 -0.00454 -0.00495 -0.00028 0.00042 -0.00070 0.00030 0.00100 -0.00013 0.00118 0.00188 0.00076 -0.00118 -0.00089 -0.00063 -0.00137 -0.00108 -0.00083 -0.00245 -0.00216 -0.00190 0.00212 0.00094 0.00216 0.00232 0.00114 0.00236 0.00268 0.00150 0.00272 0.00140 0.00131 0.00156 0.00105 0.00095 0.00121 0.00142 0.00132 0.00158 0.00023 0.00071 0.00092 0.00011 0.00058 0.00079 -0.00098 -0.00050 -0.00029 -0.00044 0.00052 -0.00013 -0.00057 -0.00036 -0.00181 -0.00062 -0.00062 -0.00016 -0.00044 0.00016 0.00009 -0.00036 -0.00018 0.00072 0.00051 0.00005 0.00002 -0.00024 0.00012 0.00016 -0.00001 0.00013 0.00079 0.00081 0.00001 0.00069 0.00001 0.00070 -0.00007 0.00093 -0.00124 -0.00015 -0.00005 0.00006 -0.00082 -0.00026 -0.00051 0.00103 0.00054 -0.00047 -0.00034 0.00124 0.00055 0.00016 -0.00110 -0.00045 0.00038 0.00055 -0.00027 -0.00053 0.00025 0.00014 0.00077 -0.00033 -0.00046 -0.00029 0.00021 0.00046 0.00077 0.00013 -0.00049 -0.00011 -0.00072 -0.00244 -0.00130 -0.00135 -0.00083 -0.00082 -0.00128 -0.00411 -0.00525 -0.00481 -0.00203 -0.00334 -0.00236 0.00147 0.00106 0.00208 -0.00528 -0.00521 -0.00553 0.00197 0.00272 0.00143 0.00245 0.00320 0.00191 0.00337 0.00412 0.00283 -0.00310 -0.00271 -0.00180 -0.00317 -0.00278 -0.00187 -0.00415 -0.00376 -0.00285 0.00056 -0.00036 0.00095 0.00098 0.00006 0.00137 0.00143 0.00052 0.00182 0.00122 0.00120 0.00133 0.00076 0.00073 0.00087 0.00055 0.00053 0.00066 0.00239 0.00314 0.00287 0.00188 0.00264 0.00236 0.00124 0.00200 0.00172 2.77258 2.79911 2.79716 2.74696 1.87932 2.73086 1.88900 2.76298 1.87172 2.78445 1.87632 2.93732 2.92438 2.08851 2.90991 2.89440 2.08594 2.91718 2.10463 2.08749 2.08350 2.07921 2.08943 1.96552 1.85558 1.84849 1.90786 1.87663 1.93096 1.94173 1.84042 1.96955 1.88707 1.88813 1.94086 1.93417 1.80979 1.88153 1.91585 1.98216 1.87666 1.90456 1.84247 1.95203 1.93220 1.95093 1.87870 1.97894 1.94076 1.90593 1.87324 1.88336 1.88145 1.92904 1.83483 1.93074 1.95583 1.92922 1.89302 1.84807 1.94650 1.91902 1.92746 1.92794 1.09253 -1.00000 -3.13290 1.14072 -0.97132 -3.05334 -1.04214 1.16175 -3.07844 1.45284 -2.70683 -0.53959 3.03594 -1.13715 0.98876 1.19155 -3.03262 -0.93475 3.01032 0.88267 -1.24401 0.82205 -1.30561 2.85090 -1.26561 2.88992 0.76325 -0.91696 -3.00755 1.08750 1.26547 -0.82511 -3.01324 -2.93067 1.26194 -0.92620 -1.25283 3.01704 0.88509 0.82222 -1.19110 2.96014 2.92968 0.91637 -1.21558 1.03600 -1.11930 3.12659 3.11013 0.95482 -1.08247 -0.99529 3.13259 1.09529 3.09531 -1.07690 1.08460 -1.09321 1.01778 -3.10392 0.93766 3.04864 -1.07305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000072 0.009235 0.002564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.592723e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 9 8 11 7 20 8 21 10 22 12 23 8 9 13 12 10 14 11 15 16 17 18 19 1.4674 1.4809 1.4803 1.4539 0.9947 1.4461 0.9999 1.4624 0.9906 1.4737 0.9928 1.5543 1.5477 1.1053 1.5395 1.5314 1.1038 1.5437 1.1138 1.1046 1.1025 1.1003 1.1056 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 7 8 10 12 3 3 3 8 8 9 2 2 2 4 4 7 1 1 1 7 7 10 5 5 5 9 9 11 2 2 2 10 10 16 6 6 6 8 8 18 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 20 21 22 23 8 9 13 9 13 13 4 7 12 7 12 12 7 10 14 10 14 14 9 11 15 11 15 15 10 16 17 16 17 17 8 18 19 18 19 19 112.571 106.2705 105.9104 109.2732 107.5227 110.5957 111.2567 105.3953 112.9181 108.1295 108.1845 111.1996 110.867 103.7085 107.8325 109.7111 113.5386 107.552 109.1426 105.4944 111.8112 110.6977 111.843 107.6673 113.3632 111.1661 109.2171 107.3594 107.8942 107.7911 110.482 105.1472 110.6492 112.0777 110.524 108.4357 105.8426 111.519 109.98 110.4411 110.5044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 8 8 8 20 20 20 21 21 21 22 22 22 23 23 23 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 2 2 2 4 4 4 7 7 7 1 1 1 7 7 7 14 14 14 5 5 5 9 9 9 15 15 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 7 12 10 16 17 8 9 13 2 7 12 9 11 15 8 18 19 2 4 12 2 4 12 2 4 12 1 10 14 1 10 14 1 10 14 6 18 19 6 18 19 6 18 19 5 11 15 5 11 15 5 11 15 2 16 17 2 16 17 2 16 62.7372 -57.2216 -179.4245 65.4061 -55.6056 -174.8703 -59.4744 66.8645 -176.1065 83.3584 -154.8986 -30.7815 173.8625 -65.2147 56.5326 68.5733 -173.4577 -53.2404 172.3659 50.417 -71.3582 46.9594 -74.9895 163.2352 -72.7073 165.3438 43.5685 -52.3604 -172.1644 62.4126 72.6881 -47.1158 -172.5388 -167.6769 72.5192 -52.9038 -71.8139 172.8841 50.6576 47.0534 -68.2486 169.5249 167.7764 52.4743 -69.7521 59.2886 -64.2 179.0638 178.1539 54.6653 -62.071 -57.0574 179.454 62.7177 177.2113 -61.8816 61.9787 -62.7438 58.1632 -177.9765 53.6526 174.5597 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 0 171.05960319999997 AuxInfo=1/0/N:11,12,10,9,7,8,1,6,5,3,4,2/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s2s4s7;s1s7;s5s9;s2s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.513233 0.000000 2.748237 3.689980 0.000000 2.839473 2.315726 2.706836 0.000000 2.609383 3.680565 4.773681 4.475445 0.000000 5.294537 2.863501 4.201605 2.651541 6.379181 0.000000 2.379516 2.473414 1.416152 2.377123 3.731621 3.798043 0.000000 3.059761 1.436165 2.425443 1.408480 4.188828 2.399344 1.553427 0.000000 1.365421 2.903846 2.445340 3.023942 2.348023 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13092 0.86138 1.02032 0.91758 1.41733 1.39026 1.13900 0.48427 0.47566 0.32470 1.13230 0.85940 0.93642 0.90145 1.07058 1.08152 1.29751 0.25694 0.27352 0.45907 1.13227 0.85953 0.94057 0.89974 1.31550 1.06888 1.08319 0.51107 0.33261 0.27959 1.13225 0.85952 0.93595 0.90464 1.17578 1.27932 1.02184 0.38273 0.49224 0.26103 1.13230 0.85948 0.94358 0.91173 1.05572 1.10405 1.29918 0.30882 0.32301 0.48235 1.13230 0.85953 0.94325 0.89903 1.22582 1.03247 1.20020 0.46586 0.24410 0.43301 1.17437 0.81406 0.74036 0.55558 0.87858 0.75401 0.94403 0.04676 0.03553 0.25370 1.17453 0.81389 0.76769 0.39740 0.92303 0.77538 0.77374 0.05495 0.09214 0.01188 1.17443 0.81395 0.75734 0.52855 0.93404 0.90909 0.69539 0.10685 0.11477 -0.00975 1.17441 0.81411 0.74687 0.53710 0.75083 0.90505 0.91124 0.01690 0.10814 0.17415 1.17439 0.81408 0.74910 0.61645 0.72003 0.94306 0.94035 0.05741 0.16580 0.17249 1.17435 0.81413 0.74336 0.62680 0.83073 0.92837 0.85187 0.10148 0.22699 0.11279 0.51032 0.25013 0.51096 0.26353 0.51365 0.26730 0.50630 0.24301 0.51687 0.27382 0.50870 0.24113 0.51397 0.26706 0.47014 0.16006 0.46530 0.16231 0.49356 0.16326 0.48258 0.15279 0.0945 -4.1178 -1.8277 4.5061 -74.3521 -67.8987 -67.8437 4.2940 4.7932 0.2756 -4.3205 2.1328 2.1878 4.2940 4.7932 0.2756 -42.3009 -36.1378 19.8954 -15.5011 -30.4027 -4.4971 0.0727 -4.9485 20.1502 2.8208 -1602.6429 -623.8761 -243.2449 44.9991 22.3263 -4.3574 50.5727 25.7856 13.2616 -259.3937 -268.5915 -151.9479 1.5938 23.2783 -6.4239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:11,12,10,9,7,8,1,6,5,3,4,2/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s2s4s7;s1s7;s5s9;s2s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568013 0.000000 2.795553 3.771704 0.000000 2.896794 2.415192 2.766374 0.000000 2.815018 3.768876 4.890048 4.734755 0.000000 5.388937 2.884792 4.323492 2.725927 6.531916 0.000000 2.432801 2.499791 1.453933 2.425621 3.809555 3.844029 0.000000 3.090573 1.480946 2.473813 1.446066 4.312404 2.444729 1.554319 0.000000 1.467421 2.908783 2.478095 3.109646 2.417268 5.029313 1.547702 2.585510 0.000000 2.443814 2.443476 3.829380 3.637260 1.462435 5.173638 2.549848 2.951224 1.531376 0.000000 2.939634 1.480259 4.219824 2.934804 2.512416 4.230804 2.933008 2.463172 2.506856 1.543700 0.000000 4.560112 2.375663 3.130789 2.441879 5.714341 1.473699 2.587882 1.539476 3.944627 4.283475 3.744437 0.000000 3.373995 2.835217 2.046664 3.358115 4.178505 4.115880 1.105287 2.169497 2.164430 2.878663 3.444513 2.694903 0.000000 2.058427 3.905000 2.771703 4.105359 2.670433 5.957568 2.195761 3.537594 1.103804 2.195753 3.487795 4.745585 2.464123 0.000000 3.390831 2.608934 4.145936 4.265051 2.134409 5.291300 2.776954 3.243187 2.145606 1.113849 2.163401 4.285362 2.658904 2.520767 0.000000 2.579829 2.134372 4.274876 2.577659 2.806914 4.385470 3.247375 2.696724 2.742784 2.192200 1.104585 4.087125 4.024480 3.771501 3.090470 0.000000 3.948318 2.063838 5.284670 3.872048 2.828232 4.740867 3.944248 3.370728 3.485626 2.208566 1.102459 4.437555 4.295524 4.364212 2.535337 1.813675 0.000000 4.804537 3.350880 2.787587 2.766646 6.346750 2.065841 2.781538 2.176726 4.287988 4.947686 4.601048 1.100274 2.878940 4.951010 4.983288 4.833694 5.403437 0.000000 5.116347 2.536962 3.683265 3.394746 5.810257 2.142304 2.926759 2.186600 4.216215 4.348905 3.952350 1.105607 2.616699 4.904224 4.066462 4.551657 4.484163 1.812506 0.000000 2.450197 3.927416 0.994682 2.351293 4.956717 4.380046 1.978304 2.610166 2.677907 4.023167 4.225444 3.444992 2.860500 3.122060 4.569819 4.021097 5.322072 3.131141 4.207192 0.000000 3.879148 2.759039 3.517303 0.999945 5.577263 2.108282 3.242572 1.970732 4.065538 4.448258 3.512520 2.376012 4.038199 5.070262 4.994469 3.163224 4.286406 2.712138 3.403799 3.124731 0.000000 3.744804 4.048378 5.742020 5.361872 0.990560 6.910475 4.549046 4.868971 3.285986 2.018968 2.745733 6.188970 4.811112 3.562328 2.384325 3.167044 2.658273 6.931735 6.179746 5.839917 6.116370 0.000000 5.561144 2.558006 4.899778 3.062337 6.302707 0.992824 4.154572 2.669133 5.142903 4.989253 3.873329 2.009610 4.389332 6.121668 5.063144 4.116150 4.172211 2.881876 2.352261 4.967128 2.498638 6.547573 0.000000 1.4904643 0.7125540 0.5776056 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4253 LenP2D= 14998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.41D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.134268842508 -710.152580120950 -0.018311278441 -710.338511520200 -0.185931399251 -710.344920112893 -0.006408592693 -710.347555569483 -0.002635456590 -710.347847537529 -0.000291968046 -710.347854952685 -0.000007415157 -710.347856185208 -0.000001232523 -710.347824981630 0.000031203578 -710.347825125013 -0.000000143383 -710.347825119203 0.000000005810 -710.347825132286 -0.000000013083 -710.347825132618 -0.000000000332 -710.347825132644 -0.000000000025 -710.347825132655 -0.000000000012 -710.347825133 15 7.078966120410e+02 -3.368666529443e+03 1.102324002359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71645626e-02 -1.62005045e+00 -7.19070594e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004615038 0.019382798 0.059607861 0.013470392 -0.021422963 -0.017268394 0.009112671 0.029518341 0.006763346 0.003592667 0.013869823 0.028053406 -0.022991131 0.003398889 0.008690738 0.018911930 -0.015026770 0.017130007 0.001117491 -0.006541862 -0.012912562 0.001090211 0.002732073 -0.016266413 0.005764032 -0.019745926 -0.054558116 -0.001284718 0.000496281 -0.001748683 -0.000627978 -0.001851700 0.000305988 -0.003392687 0.019465566 -0.007085147 -0.002492116 -0.006611272 0.007786728 0.005202099 -0.006274741 -0.002480051 0.008559721 0.001851414 0.000169312 -0.005559574 0.001971331 -0.000932120 -0.007022917 -0.000185470 0.001300488 -0.006595848 -0.002931864 -0.002381238 -0.004861278 0.001301142 -0.002786555 -0.002342701 -0.004592363 -0.003200783 -0.000522434 0.001422668 -0.007600225 -0.004026739 -0.008279654 -0.000630519 -0.000486056 -0.001945743 0.000042931 0.059607861 0.013899423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.364566261391 -710.364650639030 -0.000084377639 -710.364647294362 0.000003344668 -710.364652820798 -0.000005526436 -710.364637944814 0.000014875984 -710.364638048055 -0.000000103241 -710.364638116811 -0.000000068756 -710.364638157299 -0.000000040488 -710.364638162774 -0.000000005475 -710.364638162844 -0.000000000070 -710.364638162839 0.000000000005 -710.364638163 11 7.072857005892e+02 -3.341726327197e+03 1.089167310312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -24.246201 -18.790439 -18.787489 -18.780756 -18.779189 -18.769306 -10.020122 -9.988506 -9.977227 -9.977119 -9.962906 -9.958147 -1.067671 -0.994400 -0.951988 -0.947424 -0.940947 -0.924817 -0.736294 -0.717080 -0.647322 -0.608527 -0.576088 -0.534694 -0.497994 -0.490439 -0.474987 -0.467346 -0.445638 -0.439124 -0.434450 -0.404430 -0.393110 -0.381468 -0.375938 -0.367166 -0.339527 -0.319096 -0.307658 -0.307048 -0.296660 -0.286699 -0.280284 -0.265269 -0.252205 -0.247577 -0.236572 -0.224355 -0.003691 0.010235 0.031855 0.048468 0.074966 0.083984 0.088193 0.099959 0.108508 0.111561 0.120949 0.131094 0.140287 0.147663 0.158062 0.162019 0.168874 0.188448 0.193045 0.200291 0.211725 0.236420 0.245163 0.266253 0.307389 0.310670 0.327227 0.331511 0.338405 0.365636 0.372012 0.384004 0.394309 0.404031 0.430777 0.441376 0.456596 0.478551 0.492131 0.534932 0.575865 0.620399 0.627513 0.629431 0.662718 0.672499 0.749450 0.757004 0.777170 0.805044 0.808980 0.840919 0.851413 0.868256 0.877064 0.892895 0.911768 0.928211 0.936688 0.968153 0.983421 0.995315 1.019130 1.021232 1.051976 1.064782 1.096243 1.116314 1.129079 1.140062 1.155820 1.192279 1.214100 1.255502 1.333380 1.398543 1.626259 1.667114 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13100 0.86135 1.02239 0.93178 1.41336 1.38155 1.11291 0.49971 0.49042 0.36623 1.13241 0.85931 0.94350 0.92064 1.05315 1.06468 1.28644 0.27286 0.29200 0.46167 1.13234 0.85945 0.94578 0.91593 1.31963 1.04128 1.08007 0.51798 0.33472 0.27916 1.13233 0.85942 0.94317 0.91590 1.14515 1.27401 1.02793 0.35666 0.49182 0.29296 1.13237 0.85942 0.94743 0.92417 1.02127 1.09111 1.32026 0.31223 0.31708 0.50086 1.13237 0.85947 0.94706 0.91299 1.19518 1.02042 1.21633 0.46122 0.24259 0.45803 1.17440 0.81405 0.73964 0.56419 0.87259 0.74625 0.94784 0.04351 0.03513 0.24637 1.17460 0.81386 0.76442 0.42995 0.91458 0.76005 0.76785 0.04689 0.09530 0.02470 1.17455 0.81389 0.75774 0.56149 0.92854 0.90960 0.66189 0.10443 0.11320 0.01068 1.17442 0.81411 0.74446 0.53806 0.73610 0.89989 0.92301 0.00755 0.10063 0.16714 1.17441 0.81409 0.74686 0.62813 0.70820 0.94736 0.93400 0.05327 0.17333 0.16309 1.17437 0.81412 0.74192 0.63779 0.82010 0.91360 0.86568 0.09769 0.21011 0.12683 0.51445 0.24312 0.51239 0.24306 0.51166 0.27948 0.50598 0.23265 0.51589 0.27418 0.51057 0.22862 0.51218 0.27065 0.47281 0.15575 0.46874 0.15948 0.48833 0.16831 0.48083 0.15350 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 F O O O O O C C C C C C H H H H H H H H H H H -0.210687 -0.286660 -0.426331 -0.439366 -0.426196 -0.445658 -0.183955 0.207795 -0.035989 -0.105372 -0.342737 -0.402214 0.242431 0.244555 0.208852 0.261374 0.209922 0.260817 0.217172 0.371434 0.371785 0.343362 0.365666 0.00000 -3.88210261e-02 -1.56642508e+00 -9.08289056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0987 -3.9815 -2.3086 4.6034 -76.3760 -68.1426 -68.4518 5.3750 4.7363 0.4981 -5.3858 2.8475 2.5383 5.3750 4.7363 0.4981 -44.1538 -36.3795 15.9542 -18.5444 -26.7039 -4.1714 -1.0327 -4.8681 18.5053 2.2813 -1683.5034 -634.3826 -255.0274 61.4406 31.1663 -4.8823 47.1720 19.3316 8.8655 -268.1292 -277.4436 -156.9349 4.3757 23.5097 -5.7969 0 -710.3646382 7.351E-9 1.357E-4 -4.0042379,2.1170588,1.8871791,3.9961951,3.5213374,0.3703555 C01[X(C6H11F1O5)] -0.038821 -1.5664251 -0.9082891 @ 0.000152930 -0.000141566 -0.000148097 -0.000175236 -0.000156536 -0.000024570 -0.000014366 -0.000091144 0.000098014 -0.000032646 -0.000105083 -0.000324827 0.000033318 0.000048436 -0.000044359 0.000056798 0.000055700 -0.000105791 0.000095402 0.000285276 -0.000119294 0.000149518 0.000287280 0.000540387 0.000040209 0.000191157 0.000236847 -0.000216426 -0.000220429 0.000021432 0.000186274 0.000037202 -0.000061214 0.000268838 -0.000091699 0.000058726 -0.000068143 -0.000106902 0.000080788 -0.000004560 -0.000099749 -0.000095114 0.000060536 0.000110673 0.000039077 -0.000087418 0.000033202 0.000031913 -0.000018859 -0.000050631 -0.000017828 -0.000091156 0.000018158 -0.000043683 0.000018880 0.000037058 -0.000066440 -0.000057929 0.000030743 -0.000109819 -0.000227002 0.000001132 -0.000048604 -0.000007807 -0.000044807 0.000006347 -0.000061153 -0.000027469 0.000096109 171.05960319999997 AuxInfo=1/0/N:11,12,10,9,7,8,1,6,5,3,4,2/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s2s4s7;s1s7;s5s9;s2s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000297137 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.05960319999997 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,1,6,5,3,4,2/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s2s4s7;s1s7;s5s9;s2s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5449.inp" -scrdir="/scratch/" chk=000297137-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 000297137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000567 0.000138 0.011331 0.004219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.250618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.9086467950 142 332 142 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 171.05960319999997 AuxInfo=1/0/N:11,12,10,9,7,8,1,6,5,3,4,2/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s2s4s7;s1s7;s5s9;s2s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568013 0.000000 2.795553 3.771705 0.000000 2.896794 2.415193 2.766375 0.000000 2.815018 3.768877 4.890049 4.734756 0.000000 5.388936 2.884792 4.323492 2.725927 6.531916 0.000000 2.432800 2.499791 1.453933 2.425621 3.809555 3.844029 0.000000 3.090572 1.480946 2.473813 1.446067 4.312405 2.444729 1.554319 0.000000 1.467422 2.908783 2.478094 3.109646 2.417268 5.029313 1.547701 2.585510 0.000000 2.443814 2.443476 3.829380 3.637260 1.462436 5.173638 2.549848 2.951224 1.531376 0.000000 2.939634 1.480260 4.219824 2.934805 2.512416 4.230804 2.933007 2.463172 2.506856 1.543700 0.000000 4.560113 2.375663 3.130790 2.441880 5.714342 1.473699 2.587882 1.539476 3.944626 4.283476 3.744438 0.000000 3.373995 2.835217 2.046663 3.358116 4.178505 4.115880 1.105288 2.169497 2.164430 2.878663 3.444514 2.694903 0.000000 2.058427 3.905000 2.771703 4.105359 2.670432 5.957568 2.195761 3.537594 1.103804 2.195752 3.487795 4.745586 2.464124 0.000000 3.390831 2.608935 4.145937 4.265052 2.134409 5.291301 2.776954 3.243187 2.145606 1.113849 2.163401 4.285363 2.658905 2.520767 0.000000 2.579829 2.134372 4.274877 2.577660 2.806914 4.385470 3.247374 2.696724 2.742784 2.192199 1.104585 4.087125 4.024480 3.771500 3.090469 0.000000 3.948318 2.063838 5.284671 3.872049 2.828233 4.740866 3.944248 3.370728 3.485626 2.208566 1.102459 4.437555 4.295524 4.364212 2.535338 1.813675 0.000000 4.804537 3.350880 2.787587 2.766646 6.346750 2.065841 2.781538 2.176726 4.287988 4.947686 4.601048 1.100274 2.878940 4.951011 4.983288 4.833693 5.403437 0.000000 5.116347 2.536962 3.683266 3.394747 5.810257 2.142304 2.926760 2.186601 4.216215 4.348905 3.952351 1.105607 2.616699 4.904225 4.066463 4.551657 4.484164 1.812506 0.000000 2.450196 3.927417 0.994682 2.351293 4.956717 4.380046 1.978304 2.610167 2.677907 4.023167 4.225444 3.444992 2.860500 3.122060 4.569819 4.021097 5.322073 3.131141 4.207192 0.000000 3.879148 2.759040 3.517303 0.999945 5.577264 2.108282 3.242572 1.970733 4.065539 4.448258 3.512521 2.376012 4.038200 5.070263 4.994470 3.163225 4.286406 2.712137 3.403800 3.124731 0.000000 3.744804 4.048378 5.742019 5.361872 0.990559 6.910475 4.549045 4.868970 3.285986 2.018968 2.745733 6.188970 4.811112 3.562327 2.384325 3.167043 2.658273 6.931735 6.179746 5.839916 6.116370 0.000000 5.561144 2.558006 4.899778 3.062337 6.302708 0.992824 4.154572 2.669133 5.142902 4.989254 3.873329 2.009610 4.389332 6.121669 5.063145 4.116150 4.172211 2.881876 2.352261 4.967128 2.498638 6.547573 0.000000 C6H11FO5 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 0 171.05960319999997 AuxInfo=1/0/N:11,12,10,9,7,8,1,6,5,3,4,2/rA:23FOOOOOCCCCCCHHHHHHHHHHH/rB:;;;;;s3;s2s4s7;s1s7;s5s9;s2s10;s6s8;s7;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4904642 0.7125539 0.5776056 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= 4465 NPrTT= 22863 LenC2= 4253 LenP2D= 14998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.41D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.159018482905 -710.162174512103 -0.003156029198 -710.352217089272 -0.190042577169 -710.361161219167 -0.008944129895 -710.364055051617 -0.002893832450 -710.364623969007 -0.000568917390 -710.364633455195 -0.000009486188 -710.364635761312 -0.000002306117 -710.364643744157 -0.000007982846 -710.364643927012 -0.000000182854 -710.364643919470 0.000000007541 -710.364643953081 -0.000000033611 -710.364643954453 -0.000000001371 -710.364643954475 -0.000000000022 -710.364643954499 -0.000000000024 -710.364643954 15 7.072856796634e+02 -3.341726249133e+03 1.089167278720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 7.41D+01 1.94D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 1.16D+01 4.55D-01. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 3.71D-02 2.68D-02. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 2.89D-05 4.56D-04. 45 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 3.23D-09 6.90D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 3.54D-13 7.42D-08. 1 vectors produced by pass 6 Test12= 6.27D-15 1.39D-09 XBig12= 3.00D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.484 4.900 80.226 0.523 0.104 69.502 129.471 5.487 129.479 -1.232 6.725 122.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT800.800S 2018-04-21T18:47:43.000+02:00 -24.24620 -18.79044 -18.78749 -18.78076 -18.77919 -18.76931 -10.02012 -9.98851 -9.97722 -9.97712 -9.96291 -9.95814 -1.06767 -0.99440 -0.95199 -0.94742 -0.94095 -0.92482 -0.73629 -0.71708 -0.64732 -0.60853 -0.57609 -0.53470 -0.49799 -0.49044 -0.47499 -0.46735 -0.44564 -0.43913 -0.43445 -0.40443 -0.39311 -0.38147 -0.37594 -0.36717 -0.33953 -0.31910 -0.30766 -0.30705 -0.29666 -0.28670 -0.28028 -0.26527 -0.25220 -0.24758 -0.23657 -0.22435 -0.00369 0.01023 0.03185 0.04847 0.07496 0.08398 0.08819 0.09996 0.10851 0.11156 0.12095 0.13109 0.14029 0.14766 0.15806 0.16202 0.16887 0.18845 0.19304 0.20028 0.21172 0.23642 0.24516 0.26625 0.30738 0.31066 0.32722 0.33151 0.33840 0.36563 0.37201 0.38400 0.39431 0.40402 0.43078 0.44138 0.45658 0.47855 0.49212 0.53494 0.57586 0.62040 0.62752 0.62943 0.66272 0.67250 0.74945 0.75701 0.77717 0.80504 0.80898 0.84092 0.85141 0.86826 0.87707 0.89290 0.91177 0.92821 0.93669 0.96815 0.98342 0.99532 1.01912 1.02123 1.05197 1.06478 1.09624 1.11631 1.12907 1.14006 1.15582 1.19228 1.21409 1.25550 1.33338 1.39854 1.62626 1.66711 1.72370 1.76367 1.83117 1.97011 22.35999 22.49078 22.54979 22.57466 22.60867 22.62257 41.45791 41.48338 41.51456 41.54385 41.57130 52.98957 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 F O O O O O C C C C C C H H H H H H H H H H H -0.210670 -0.286638 -0.426327 -0.439325 -0.426197 -0.445657 -0.183859 0.207659 -0.036083 -0.105340 -0.342704 -0.402220 0.242423 0.244573 0.208841 0.261376 0.209906 0.260822 0.217171 0.371438 0.371782 0.343362 0.365668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O O O C C C C C C -0.210670 -0.286638 -0.054890 -0.067543 -0.082835 -0.079989 0.058565 0.207659 0.208490 0.103501 0.128577 0.075773 0.00000 -3.65230656e-02 -1.55074222e+00 -9.34880058e-01 9.04838183e+01 4.89991097e+00 8.02256655e+01 5.22841232e-01 1.03946364e-01 6.95021997e+01 -10.7890 -0.0002 -0.0001 0.0011 8.3323 12.7323 82.0345 96.4183 121.7234 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 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 81.9688 96.3450 121.7061 176.3025 207.3867 223.5253 238.8999 245.0238 260.9038 306.9846 317.1840 328.6747 380.5331 432.3953 460.0236 476.4282 505.3044 566.9135 573.5169 611.2976 672.5417 720.2733 755.3780 837.3465 857.4828 907.2134 954.1206 972.6320 982.7246 1004.1182 1023.7558 1038.9650 1049.3343 1097.5752 1106.7099 1153.2346 1181.4910 1201.5200 1212.7704 1242.9818 1277.6789 1287.1618 1298.4724 1316.2099 1329.9219 1355.7178 1360.0651 1380.8822 1389.4570 1402.6524 1454.9298 1463.5122 2946.2315 3019.0153 3028.8109 3040.7028 3067.3922 3103.3594 3121.6038 3423.2589 3524.5023 3546.3019 3565.6026 6.4687 4.3650 7.4978 4.2606 5.8639 3.5215 5.4173 1.8089 1.6276 5.0834 5.1380 3.6582 5.2940 1.6838 1.4747 2.1315 2.9685 4.1798 4.5415 3.0575 1.2805 3.5307 4.8910 2.9255 3.7464 3.2628 4.8631 3.9956 6.3481 2.4403 2.0489 2.3573 2.8474 2.0857 2.8966 4.7884 1.2346 1.2424 1.1947 1.3292 1.4852 1.2694 1.2295 1.2462 1.2966 1.3246 1.2739 1.2111 1.6624 1.6101 1.0764 1.0905 1.0827 1.0641 1.0575 1.0842 1.0879 1.1096 1.1020 1.0640 1.0647 1.0655 1.0665 0.0256 0.0239 0.0654 0.0780 0.1486 0.1037 0.1822 0.0640 0.0653 0.2823 0.3046 0.2328 0.4517 0.1855 0.1839 0.2850 0.4466 0.7915 0.8801 0.6732 0.3412 1.0792 1.6443 1.2085 1.6230 1.5822 2.6084 2.2271 3.6121 1.4496 1.2652 1.4992 1.8472 1.4804 2.0903 3.7521 1.0154 1.0568 1.0353 1.2100 1.4285 1.2391 1.2214 1.2720 1.3512 1.4344 1.3884 1.3606 1.8910 1.8663 1.3424 1.3762 5.5370 5.7141 5.7157 5.9062 6.0309 6.2964 6.3269 7.3462 7.7921 7.8952 7.9886 2.8425 6.4981 2.0728 9.0967 8.1348 22.8526 6.6619 83.4622 48.8038 7.1305 14.7359 5.5247 20.6029 102.8174 132.6761 23.1969 23.3728 53.5316 8.7548 32.5576 153.6778 29.5960 33.4773 54.2764 7.2039 19.9967 105.4432 1.7795 246.3252 36.5843 1.2710 55.1197 99.9074 9.4605 18.7962 31.6079 27.7542 2.2148 28.1073 42.5705 4.9154 11.1410 2.0616 27.0091 19.4906 26.3605 1.6649 38.2198 46.6967 1.1674 7.9000 10.4886 39.1305 23.8839 37.1534 18.4129 26.5065 13.2135 6.9810 61.9901 26.6689 13.3399 8.1124 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.09 0.03 0.01 -0.05 -0.06 -0.20 0.06 -0.07 -0.07 -0.12 -0.18 -0.03 -0.03 0.09 0.21 0.10 0.30 0.23 0.00 -0.05 -0.05 -0.03 -0.08 -0.06 0.01 0.01 0.00 -0.08 0.03 0.02 -0.03 -0.07 -0.15 0.02 0.01 0.04 -0.03 -0.06 -0.06 0.01 0.04 0.03 -0.24 0.07 -0.02 0.04 -0.18 -0.11 -0.06 -0.06 -0.24 -0.13 0.07 -0.10 0.15 -0.17 0.11 0.02 -0.04 -0.07 -0.06 -0.08 -0.05 -0.11 0.12 0.19 0.42 0.20 0.21 0.01 -0.07 0.06 -0.07 -0.05 0.14 0.05 -0.06 0.05 0.12 0.02 -0.02 -0.08 0.05 -0.21 0.13 0.22 -0.03 -0.01 -0.03 0.03 -0.02 -0.06 0.01 -0.01 0.01 0.03 -0.02 0.02 -0.03 -0.10 0.03 0.09 -0.07 -0.10 -0.11 -0.03 -0.02 0.03 0.01 0.05 0.07 0.11 0.01 -0.01 -0.14 0.10 0.07 -0.13 0.04 0.15 -0.19 -0.06 -0.40 -0.15 -0.35 0.00 0.18 -0.11 0.06 0.19 0.10 -0.10 -0.05 0.03 -0.19 0.38 0.14 0.10 0.25 -0.26 0.25 0.00 0.05 0.02 -0.02 0.05 -0.28 -0.04 0.16 -0.04 -0.02 0.01 -0.11 -0.13 -0.06 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