Gaussian 09 GINC-KIMIK2106 CBGUSER 000008761 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.06849999999997 0 1 AuxInfo=1/0/N:6,7,9,10,8,11,5,1,2,3,4/E:(1,2)(3,4)(8,9)/CRV:6.3,11.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9184.inp" -scrdir="/scratch/" chk=000008761.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000008761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 22 10 23 11 24 11 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 21 1.4214 0.9725 1.4215 0.9725 1.3573 0.9809 1.2245 1.4624 1.4625 1.4625 1.5204 1.0983 1.0935 1.5204 1.0987 1.0964 1.5037 1.0972 1.094 1.0948 1.0921 1.0952 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 6 6 7 5 5 5 9 9 12 5 5 5 10 10 14 5 5 5 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 22 23 24 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 4 8 8 107.6359 107.1611 111.8888 110.4629 110.455 110.4529 110.6825 111.8649 112.6577 110.2722 104.6896 106.3642 110.6697 111.689 112.2012 109.5841 106.4649 105.9943 108.6581 112.0379 113.5051 109.8524 104.676 107.834 108.7527 108.0584 105.9761 111.4115 113.8077 108.5523 108.7421 108.5062 105.1005 111.3415 113.5459 109.3123 123.2117 112.9459 123.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 24 24 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 16 16 17 17 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 18 19 7 20 21 4 8 9 12 13 9 12 13 10 14 15 10 14 15 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 4 3 4 3 4 60.9971 -177.9252 -61.729 -178.684 -57.4303 59.4123 0.6136 178.7228 -175.7307 60.8647 -58.9029 61.7725 -61.6321 178.6004 59.2728 -63.1114 178.0334 -178.2293 59.3865 -59.4687 -179.9977 58.4433 -63.9921 57.4997 -64.0592 173.5054 179.2593 60.2623 -62.8688 -56.4217 -175.4186 61.4502 57.6151 -61.3819 175.487 179.259 59.7587 -64.1294 -57.1358 -176.6361 59.4758 57.0761 -62.4242 173.6877 -118.2538 59.8423 4.6325 -177.2715 120.1732 -61.7308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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= 4278 NPrTT= 21591 LenC2= 4027 LenP2D= 13952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.80D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00119 0.00200 0.00320 0.00528 0.00579 0.00781 0.01000 0.01374 0.02289 0.04099 0.04605 0.04652 0.05120 0.05335 0.05518 0.05605 0.05743 0.05868 0.06136 0.06578 0.10142 0.10243 0.10866 0.11567 0.11790 0.13080 0.13264 0.13422 0.13908 0.14112 0.15549 0.16220 0.16880 0.20464 0.21663 0.22186 0.22481 0.23403 0.24182 0.24719 0.25495 0.27606 0.30167 0.31030 0.31658 0.33739 0.33865 0.33911 0.34147 0.34248 0.34445 0.34612 0.34625 0.34801 0.34936 0.37146 0.38991 0.40142 0.41309 0.46052 0.49394 0.51924 0.52876 0.53979 0.91010 RFO step: Lambda=-3.21707084D-09. 1 2 3 0.00196393 0.00000234 0.00000000 0.00000184 0.00000001 0.00000001 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 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 2.78612 1.87215 2.78700 1.86958 2.65448 1.88186 2.35909 2.76842 2.77057 2.72494 2.93843 2.10524 2.09305 2.92192 2.09332 2.09452 2.91968 2.09687 2.09789 2.08081 2.09431 2.09320 2.09768 1.90282 1.91180 1.91400 2.09529 2.08986 2.09245 2.03552 1.89962 1.89835 1.88714 1.87435 1.86144 2.02552 1.90643 1.90548 1.88197 1.87384 1.86396 2.04430 1.93146 1.93087 1.84930 1.85040 1.84499 1.93053 1.82763 1.94423 1.93241 1.94021 1.88532 1.83171 1.94646 1.93557 1.93029 1.92620 1.89363 2.13218 1.91354 2.23746 1.15837 -3.04241 -1.00884 3.12565 -1.06692 1.04565 -0.00689 3.13314 -1.58827 2.55515 0.53350 1.43980 -0.69996 -2.72162 1.45931 -0.67185 -2.70422 -1.56859 2.58344 0.55107 -1.51924 2.64232 0.60340 1.50902 -0.61261 -2.65153 3.06892 1.05095 -1.04475 -1.06802 -3.08599 1.10149 0.93459 -1.08338 3.10410 3.09583 0.99448 -1.10108 -1.04331 3.13852 1.04296 0.95941 -1.14195 3.04569 3.12989 -0.01339 -0.98941 2.15050 0.96589 -2.17738 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00008 0.00001 -0.00004 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00011 0.00008 0.00005 0.00000 0.00001 0.00005 -0.00006 0.00006 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00009 -0.00007 -0.00003 0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00018 0.00009 0.00013 0.00056 0.00055 0.00051 0.00002 0.00006 0.00139 0.00143 0.00144 0.00155 0.00159 0.00160 0.00141 0.00143 0.00143 0.00124 0.00126 0.00126 0.00018 0.00019 0.00019 0.00035 0.00036 0.00036 0.00027 0.00034 0.00039 0.00014 0.00022 0.00026 0.00018 0.00025 0.00029 0.00001 0.00006 0.00002 -0.00004 0.00001 -0.00004 -0.00006 -0.00001 -0.00005 -0.00013 -0.00008 -0.00014 -0.00010 -0.00016 -0.00011 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00006 0.00004 -0.00007 0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00006 -0.00006 0.00000 0.00001 -0.00006 0.00002 0.00004 -0.00005 0.00003 0.00000 -0.00006 0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00019 0.00018 0.00018 -0.00037 -0.00040 -0.00043 0.00000 0.00009 0.00078 0.00083 0.00088 0.00085 0.00089 0.00094 0.00067 0.00061 0.00062 0.00060 0.00054 0.00055 0.00019 0.00017 0.00016 0.00026 0.00024 0.00022 0.00028 0.00035 0.00034 0.00020 0.00027 0.00026 0.00019 0.00026 0.00025 -0.00027 -0.00024 -0.00022 -0.00026 -0.00023 -0.00022 -0.00026 -0.00023 -0.00021 0.00038 0.00047 0.00035 0.00044 0.00039 0.00048 -0.00006 -0.00001 0.00005 0.00001 -0.00006 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00003 0.00009 -0.00010 0.00001 -0.00018 0.00010 0.00003 0.00005 -0.00001 0.00008 -0.00011 0.00007 0.00005 -0.00011 0.00001 0.00001 -0.00007 0.00005 0.00004 -0.00006 0.00002 0.00004 -0.00011 0.00015 -0.00005 -0.00006 0.00003 -0.00003 -0.00006 0.00002 0.00002 0.00010 -0.00004 0.00000 0.00001 -0.00002 0.00037 0.00027 0.00031 0.00019 0.00016 0.00008 0.00002 0.00015 0.00217 0.00226 0.00232 0.00239 0.00249 0.00254 0.00209 0.00204 0.00205 0.00185 0.00181 0.00182 0.00038 0.00036 0.00034 0.00061 0.00060 0.00058 0.00054 0.00069 0.00072 0.00034 0.00049 0.00052 0.00037 0.00051 0.00055 -0.00026 -0.00018 -0.00021 -0.00030 -0.00022 -0.00025 -0.00032 -0.00024 -0.00027 0.00025 0.00039 0.00021 0.00035 0.00023 0.00037 2.78606 1.87215 2.78705 1.86959 2.65443 1.88186 2.35911 2.76845 2.77056 2.72493 2.93845 2.10520 2.09309 2.92193 2.09329 2.09455 2.91970 2.09686 2.09789 2.08084 2.09429 2.09321 2.09765 1.90284 1.91177 1.91403 2.09532 2.08995 2.09235 2.03553 1.89944 1.89845 1.88717 1.87440 1.86143 2.02560 1.90632 1.90555 1.88203 1.87373 1.86397 2.04431 1.93140 1.93092 1.84934 1.85034 1.84501 1.93057 1.82753 1.94438 1.93236 1.94015 1.88534 1.83167 1.94640 1.93559 1.93030 1.92630 1.89359 2.13219 1.91356 2.23744 1.15874 -3.04215 -1.00853 3.12584 -1.06677 1.04573 -0.00686 3.13329 -1.58610 2.55741 0.53581 1.44220 -0.69748 -2.71908 1.46140 -0.66980 -2.70216 -1.56674 2.58524 0.55288 -1.51886 2.64268 0.60374 1.50963 -0.61201 -2.65096 3.06947 1.05164 -1.04402 -1.06767 -3.08550 1.10202 0.93496 -1.08287 3.10465 3.09557 0.99430 -1.10128 -1.04361 3.13830 1.04271 0.95909 -1.14218 3.04542 3.13015 -0.01299 -0.98920 2.15085 0.96612 -2.17702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.006198 0.001964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.356148e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 22 10 23 11 24 11 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 21 1.4744 0.9907 1.4748 0.9893 1.4047 0.9958 1.2484 1.465 1.4661 1.442 1.555 1.114 1.1076 1.5462 1.1077 1.1084 1.545 1.1096 1.1102 1.1011 1.1083 1.1077 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 6 6 7 5 5 5 9 9 12 5 5 5 10 10 14 5 5 5 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 3 3 4 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 22 23 24 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 4 8 8 109.0237 109.5382 109.6643 120.0511 119.7402 119.8886 116.6266 108.8401 108.7676 108.1252 107.3926 106.6528 116.0537 109.2305 109.1761 107.8291 107.363 106.7972 117.1298 110.6647 110.6307 105.9571 106.0202 105.7101 110.6112 104.7158 111.3964 110.719 111.1657 108.0207 104.9491 111.5239 110.9002 110.5973 110.3634 108.4968 122.1652 109.638 128.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 23 24 24 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 16 16 17 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 6 18 19 7 20 21 4 8 9 12 13 9 12 13 10 14 15 10 14 15 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 4 3 4 3 66.3699 -174.3174 -57.802 179.0868 -61.1302 59.9113 -0.3946 179.5157 -91.0011 146.3993 30.567 82.4946 -40.105 -155.9373 83.6125 -38.494 -154.9402 -89.8735 148.02 31.5739 -87.0458 151.3938 34.572 86.4606 -35.0998 -151.9217 175.8364 60.2152 -59.8596 -61.1929 -176.8142 63.111 53.5479 -62.0733 177.8519 177.3782 56.9793 -63.087 -59.7774 179.8238 59.7575 54.9701 -65.4287 174.505 179.3296 -0.7669 -56.6889 123.2146 55.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.06849999999997 AuxInfo=1/0/N:6,7,9,10,8,11,5,1,2,3,4/E:(1,2)(3,4)(8,9)/CRV:6.3,11.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.331740 0.000000 6.538841 5.289924 0.000000 6.110411 5.263920 2.272052 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2.734271 5.634241 4.598848 4.122023 2.107451 1.114046 3.391049 2.666793 2.176414 4.406087 3.661109 0.000000 2.659414 4.518902 5.611693 4.569820 2.101673 1.107596 2.636120 3.391143 2.162005 3.514808 4.402394 1.781874 0.000000 4.683621 2.600699 5.610844 4.608868 2.108656 2.683837 1.107736 3.372739 3.722844 2.160253 4.414737 3.520221 2.307687 0.000000 5.713605 2.552436 4.521404 3.987263 2.108445 3.417911 1.108371 2.631531 4.455308 2.154559 3.563584 4.081447 3.565798 1.779098 0.000000 5.704580 4.569838 2.594346 3.181582 2.107095 3.401455 2.666285 1.109614 4.399616 3.657608 2.135644 3.546153 4.100121 3.527847 2.299776 0.000000 4.640906 5.635571 2.584930 3.190089 2.107088 2.659693 3.405627 1.110153 3.557904 4.433081 2.136882 2.331618 3.580559 4.075472 3.547091 1.769400 0.000000 2.052062 4.372003 5.243227 3.357885 2.863810 2.200416 3.305920 3.813739 1.101120 3.077120 3.896378 3.099718 2.517247 3.547413 4.362150 4.745932 4.271052 0.000000 2.143400 5.514485 4.125049 2.685412 2.871381 2.211462 3.937878 3.184844 1.108263 4.058934 3.015080 2.548936 3.097599 4.442346 4.797388 4.277533 3.297182 1.787668 0.000000 5.284889 2.144933 4.240349 2.601611 2.824359 3.795727 2.196076 3.235888 3.899623 1.107671 3.050047 4.728305 4.205265 3.090277 2.533708 3.451203 4.308029 3.364582 3.985154 0.000000 4.212420 2.139003 5.452845 3.561719 2.866165 3.201509 2.194871 3.914376 3.111791 1.110042 4.081538 4.304360 3.233618 2.499987 3.084801 4.400712 4.807511 2.287182 3.637906 1.799803 0.000000 0.990702 6.907616 6.115588 5.045460 4.106152 2.720315 5.167185 4.748358 2.026677 5.614064 5.124197 2.543730 3.003819 5.189408 6.116223 5.796399 4.486566 2.882787 2.399804 5.914861 5.014502 0.000000 6.612536 0.989338 6.600603 5.001752 4.539489 5.324166 3.278168 5.331678 5.497471 2.032198 5.447278 6.376734 5.244763 3.510752 3.478626 5.347892 6.389178 4.691919 5.923790 2.428306 2.413018 7.407142 0.000000 6.557909 6.547457 0.995837 2.407341 4.501968 5.284599 5.286385 3.290783 5.292523 5.394829 1.976435 5.358141 6.329553 6.337782 5.254054 3.511940 3.509361 5.603299 4.454769 4.546674 5.835593 6.582328 6.913220 0.000000 0.8589260 0.8321372 0.5221053 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= 134 134 134 134 134 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 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= 4278 NPrTT= 21591 LenC2= 4042 LenP2D= 14027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.37D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.026147558537 -591.114248506197 -0.088100947661 -591.191947988955 -0.077699482757 -590.575933643336 0.616014345619 -591.235984871287 -0.660051227951 -591.295494079594 -0.059509208307 -591.299988690660 -0.004494611066 -591.300312001221 -0.000323310561 -591.300328665863 -0.000016664642 -591.300330717526 -0.000002051663 -591.300228506254 0.000102211272 -591.300228533469 -0.000000027214 -591.300228564939 -0.000000031471 -591.300228604022 -0.000000039083 -591.300228608626 -0.000000004604 -591.300228608700 -0.000000000074 -591.300228608712 -0.000000000012 -591.300228609 17 5.895763921780e+02 -2.714719526499e+03 8.696613804928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15946920e-02 -1.71849262e-01 9.34435866e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035005997 -0.005114419 -0.009659065 0.030180758 -0.014975912 0.016836970 0.007295827 0.000470373 0.031133434 0.015149181 0.003476169 -0.037187235 -0.003869585 -0.002900193 -0.006210323 -0.002754890 0.010324672 -0.016011638 0.002073598 -0.013776084 -0.005674539 0.007949186 0.005654643 0.001791907 0.007800566 0.007257101 0.000176953 -0.008569185 0.001596016 -0.005313991 -0.016094024 -0.001873083 0.004366253 -0.001370640 0.000721554 0.016917850 0.002016685 -0.005182568 -0.003487344 -0.001168280 -0.002869266 0.013140818 0.004026757 0.003507615 -0.004068369 0.000381619 0.000799267 0.012683641 -0.007658944 0.001586803 -0.004081134 -0.000278969 -0.001914289 -0.003580455 0.012503758 0.009013399 0.000250960 -0.003279891 0.010475935 -0.009952661 -0.014052289 0.009123063 0.001003417 -0.005340268 -0.000379805 0.015593717 -0.001278334 -0.015688260 -0.003401430 0.011343363 0.000667270 -0.005267736 0.037187235 0.011123849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -591.328159404978 -591.328182596847 -0.000023191869 -591.328182369787 0.000000227060 -591.328182820192 -0.000000450405 -591.328182819818 0.000000000374 -591.328182837881 -0.000000018063 -591.328182838204 -0.000000000322 -591.328182838214 -0.000000000011 -591.328182838216 -0.000000000002 -591.328182838 9 5.886602140850e+02 -2.704691228859e+03 8.654824312757e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 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= 9316 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 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 -18.820122 -18.779195 -18.756803 -18.755452 -14.000527 -10.043272 -9.954794 -9.934293 -9.934140 -9.928724 -9.924198 -1.026022 -0.947261 -0.921445 -0.919770 -0.850172 -0.699475 -0.684857 -0.630591 -0.573912 -0.565929 -0.516205 -0.466850 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0.08230 0.18925 -0.17403 0.18372 -0.06828 0.17412 -0.01285 -0.30362 -0.38991 0.00304 0.20905 -0.14192 0.01476 -0.32218 -0.01065 -0.03272 0.00016 -0.05131 -0.06165 0.00138 -0.01271 -0.01025 -0.00233 0.00152 -0.00160 1 O 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 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 H 1S 2S 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 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 1 O 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 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 H 1S|2S|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|24 H 1S|2S 1.13238 0.85948 0.94790 0.90936 1.03826 1.13055 1.26078 0.34509 0.33677 0.47780 1.13236 0.85951 0.94387 0.91854 1.33896 0.99960 1.09531 0.52433 0.28350 0.36233 1.13237 0.85938 0.95346 0.89047 1.12355 1.15881 1.16135 0.35892 0.39854 0.37811 1.13254 0.85915 0.97604 0.86045 1.16128 1.12613 1.08787 0.40690 0.39972 0.23070 1.15904 0.83146 0.80159 0.64767 0.90479 0.90918 1.28993 0.03022 0.04126 0.47740 1.17437 0.81423 0.73706 0.60969 0.80211 0.93125 0.89169 0.10895 0.19047 0.11642 1.17434 0.81422 0.73671 0.61210 0.95840 0.78215 0.88927 0.22281 0.05913 0.10782 1.17427 0.81422 0.73290 0.65036 0.87933 0.90166 0.87812 0.12869 0.15850 0.14056 1.17446 0.81423 0.75070 0.58789 0.71471 0.94191 0.91371 0.04751 0.24808 0.11008 1.17446 0.81424 0.75073 0.59894 0.94269 0.70784 0.91946 0.23123 0.03473 0.13563 1.17478 0.81394 0.82083 0.23652 0.75016 0.73496 0.91324 0.12064 0.13777 0.09523 0.51446 0.29956 0.51232 0.26241 0.51310 0.26311 0.51291 0.27206 0.50638 0.23659 0.50666 0.24488 0.51829 0.26279 0.51551 0.27896 0.51495 0.26408 0.51728 0.29002 0.49163 0.17748 0.48954 0.16476 0.47243 0.14980 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 O O O O N C C C C C C H H H H H H H H H H H H H -0.438354 -0.458314 -0.414966 -0.240778 -0.092559 -0.376230 -0.356941 -0.458601 -0.303276 -0.309959 0.201924 0.185986 0.225273 0.223793 0.215030 0.257023 0.248466 0.218920 0.205524 0.220975 0.192706 0.330893 0.345696 0.377767 0.00000 7.22684518e-01 8.14597186e-01 2.06532572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8369 2.0705 0.5250 2.8172 -71.2190 -62.8916 -66.8684 0.1517 -7.4383 6.6345 -4.2260 4.1014 0.1246 0.1517 -7.4383 6.6345 87.1870 43.5348 -6.2584 3.9558 22.2749 6.3600 16.9417 -9.1527 -35.5211 -13.7064 -1337.6085 -1187.6080 -376.5919 1.3556 -118.3696 -16.5867 87.8204 4.7433 21.6797 -324.0329 -263.8235 -205.5519 -12.5636 -58.2566 1.0850 0 -591.3281828 5.095E-9 1.033E-5 -3.1419249,3.0492718,0.0926531,0.1127783,-5.5302158,4.9326102 C01 [X(C6H13N1O4)] 0.7226845 0.8145972 0.2065326 @ 0.000010935 -0.000023543 -0.000006345 0.000009660 0.000002175 0.000015360 -0.000022470 0.000001426 -0.000009354 -0.000010391 0.000000190 -0.000017491 0.000009173 0.000023019 0.000009167 -0.000013847 -0.000004962 -0.000013202 0.000004224 -0.000015198 -0.000003239 -0.000002346 0.000007034 0.000009851 -0.000022276 -0.000002930 0.000002205 0.000016241 -0.000001272 0.000010801 0.000014678 0.000015198 0.000004193 -0.000005174 0.000001060 -0.000004974 0.000006112 -0.000005708 0.000008582 0.000008289 0.000004363 0.000011440 0.000007868 0.000010979 0.000002954 -0.000003887 0.000011857 -0.000005606 -0.000009509 0.000010322 -0.000009694 -0.000004590 -0.000012975 -0.000000689 -0.000001706 -0.000009702 -0.000003101 0.000003530 0.000002384 0.000004413 0.000005170 -0.000010792 0.000005345 -0.000009027 -0.000013799 -0.000005378 0.000018870 -0.000001285 0.000008882 -0.000009527 0.000012158 -0.000014122 150.06849999999997 AuxInfo=1/0/N:6,7,9,10,8,11,5,1,2,3,4/E:(1,2)(3,4)(8,9)/CRV:6.3,11.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2198 CBGUSER 000008761 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:6,7,9,10,8,11,5,1,2,3,4/E:(1,2)(3,4)(8,9)/CRV:6.3,11.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-154920.inp" -scrdir="/scratch/" chk=000008761-Freq.chk nprocshared=24 mem=100GB #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 000008761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000048 0.113070 0.033430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.434965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.2204290949 136 316 136 44 44 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 0 150.06849999999997 AuxInfo=1/0/N:6,7,9,10,8,11,5,1,2,3,4/E:(1,2)(3,4)(8,9)/CRV:6.3,11.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183979 0.000000 6.126491 6.109210 0.000000 4.726080 4.700583 2.323508 0.000000 3.831469 3.758037 3.734495 2.989886 0.000000 2.491114 4.624970 4.587050 3.626637 1.464983 0.000000 4.685397 2.396322 4.595596 3.610662 1.466122 2.539064 0.000000 4.667910 4.603684 2.412265 2.516133 1.441978 2.514227 2.517103 0.000000 1.474351 5.036283 4.842133 3.339574 2.570196 1.554950 3.462877 3.365027 0.000000 4.930132 1.474819 4.949933 3.369886 2.555703 3.381339 1.546213 3.418511 3.668891 0.000000 4.981052 4.948029 1.404691 1.248378 2.549173 3.403536 3.401242 1.545026 3.601063 3.671368 0.000000 2.734270 5.634240 4.598848 4.122023 2.107451 1.114045 3.391048 2.666793 2.176414 4.406086 3.661109 0.000000 2.659413 4.518902 5.611693 4.569819 2.101674 1.107596 2.636120 3.391143 2.162004 3.514808 4.402394 1.781873 0.000000 4.683621 2.600698 5.610845 4.608868 2.108657 2.683838 1.107736 3.372740 3.722844 2.160253 4.414737 3.520221 2.307687 0.000000 5.713605 2.552436 4.521404 3.987263 2.108445 3.417911 1.108371 2.631531 4.455308 2.154559 3.563584 4.081447 3.565798 1.779098 0.000000 5.704580 4.569838 2.594346 3.181582 2.107095 3.401455 2.666285 1.109615 4.399616 3.657608 2.135645 3.546154 4.100122 3.527848 2.299776 0.000000 4.640905 5.635570 2.584929 3.190088 2.107087 2.659693 3.405626 1.110153 3.557904 4.433080 2.136882 2.331619 3.580559 4.075473 3.547091 1.769400 0.000000 2.052063 4.372003 5.243226 3.357885 2.863810 2.200416 3.305920 3.813739 1.101120 3.077120 3.896377 3.099717 2.517247 3.547413 4.362150 4.745932 4.271051 0.000000 2.143400 5.514484 4.125048 2.685411 2.871381 2.211462 3.937877 3.184844 1.108263 4.058933 3.015080 2.548936 3.097598 4.442346 4.797388 4.277534 3.297182 1.787668 0.000000 5.284889 2.144933 4.240349 2.601612 2.824359 3.795727 2.196076 3.235889 3.899623 1.107671 3.050047 4.728305 4.205265 3.090277 2.533708 3.451203 4.308029 3.364581 3.985154 0.000000 4.212420 2.139004 5.452845 3.561718 2.866165 3.201509 2.194871 3.914376 3.111791 1.110042 4.081538 4.304360 3.233618 2.499987 3.084801 4.400712 4.807510 2.287181 3.637905 1.799803 0.000000 0.990701 6.907616 6.115588 5.045460 4.106152 2.720315 5.167184 4.748358 2.026677 5.614064 5.124197 2.543730 3.003818 5.189408 6.116223 5.796399 4.486567 2.882788 2.399805 5.914861 5.014502 0.000000 6.612536 0.989339 6.600603 5.001752 4.539489 5.324166 3.278169 5.331678 5.497470 2.032198 5.447278 6.376733 5.244764 3.510752 3.478626 5.347892 6.389177 4.691918 5.923790 2.428305 2.413018 7.407141 0.000000 6.557909 6.547456 0.995837 2.407341 4.501968 5.284598 5.286385 3.290783 5.292523 5.394829 1.976435 5.358141 6.329553 6.337783 5.254054 3.511940 3.509361 5.603299 4.454769 4.546674 5.835593 6.582329 6.913220 0.000000 C6H13NO4 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 0 150.06849999999997 AuxInfo=1/0/N:6,7,9,10,8,11,5,1,2,3,4/E:(1,2)(3,4)(8,9)/CRV:6.3,11.1/rA:24OOOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s4s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8589261 0.8321373 0.5221054 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= 4278 NPrTT= 21591 LenC2= 4042 LenP2D= 14027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.37D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.064931850952 -591.147453284249 -0.082521433297 -591.222515090192 -0.075061805943 -590.542167546687 0.680347543505 -591.256984233868 -0.714816687181 -591.325091539974 -0.068107306106 -591.327705228425 -0.002613688451 -591.328153301858 -0.000448073434 -591.328172035296 -0.000018733438 -591.328174135903 -0.000002100606 -591.328186099254 -0.000011963351 -591.328186274016 -0.000000174762 -591.328186237701 0.000000036315 -591.328186357233 -0.000000119532 -591.328186364842 -0.000000007609 -591.328186365037 -0.000000000195 -591.328186365058 -0.000000000021 -591.328186365058 0.000000000000 -591.328186365 18 5.886601401521e+02 -2.704691111565e+03 8.654823559535e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44762588. IVT= 78394 IEndB= 78394 NGot= 13421772800 MDV= 13378295821 LenX= 13378295821 LenY= 13378276884 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= 9316 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= 13421772420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691256. 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= 9316 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= 5.40D-15 1.33D-09 XBig12= 8.67D+01 3.32D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.40D-15 1.33D-09 XBig12= 2.26D+01 1.60D+00. 72 vectors produced by pass 2 Test12= 5.40D-15 1.33D-09 XBig12= 7.03D-02 5.10D-02. 72 vectors produced by pass 3 Test12= 5.40D-15 1.33D-09 XBig12= 4.36D-05 8.73D-04. 37 vectors produced by pass 4 Test12= 5.40D-15 1.33D-09 XBig12= 3.58D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 5.40D-15 1.33D-09 XBig12= 4.08D-13 9.78D-08. 1 vectors produced by pass 6 Test12= 5.40D-15 1.33D-09 XBig12= 1.70D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.174 -1.244 86.061 3.607 1.507 78.052 141.955 -6.017 125.890 15.572 -3.323 136.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467S 2017-04-17T05:56:42.000+02:00 -18.82013 -18.77920 -18.75681 -18.75545 -14.00053 -10.04327 -9.95480 -9.93430 -9.93414 -9.92873 -9.92420 -1.02602 -0.94726 -0.92145 -0.91977 -0.85017 -0.69948 -0.68486 -0.63059 -0.57391 -0.56593 -0.51621 -0.46685 -0.45867 -0.45207 -0.44445 -0.42752 -0.41622 -0.39844 -0.39279 -0.38479 -0.36605 -0.34721 -0.34560 -0.33722 -0.32396 -0.30733 -0.28882 -0.27930 -0.27236 -0.24634 -0.22162 -0.21412 -0.16713 -0.06078 0.02661 0.03036 0.04154 0.06594 0.09021 0.11322 0.11480 0.12001 0.12415 0.12722 0.13987 0.14406 0.15578 0.15974 0.17153 0.18880 0.19259 0.19432 0.20405 0.21168 0.23017 0.25775 0.26501 0.27704 0.28933 0.29664 0.31921 0.33352 0.33719 0.34697 0.35693 0.36368 0.38564 0.39302 0.41346 0.43870 0.44651 0.45543 0.46607 0.48160 0.52675 0.58869 0.61484 0.64452 0.65324 0.66228 0.66329 0.72180 0.74021 0.75323 0.75711 0.79440 0.83006 0.83525 0.85428 0.87228 0.88711 0.89114 0.90530 0.93182 0.94176 0.95310 0.97910 1.02454 1.02776 1.04881 1.08654 1.10430 1.12192 1.13571 1.15871 1.20250 1.29480 1.37892 1.39875 1.41237 1.54344 1.63523 1.67941 1.70406 22.34844 22.46319 22.50984 22.55704 22.62449 22.64709 31.49664 41.43395 41.47410 41.49479 41.53144 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 O O O O N C C C C C C H H H H H H H H H H H H H -0.438349 -0.458307 -0.414979 -0.240769 -0.092505 -0.376311 -0.357040 -0.458598 -0.303334 -0.309791 0.201940 0.185973 0.225308 0.223804 0.215032 0.257007 0.248469 0.218944 0.205558 0.220900 0.192682 0.330895 0.345698 0.377773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N C C C C C C -0.107454 -0.112609 -0.037206 -0.240769 -0.092505 0.034971 0.081796 0.046877 0.121168 0.103791 0.201940 0.00000 1.04477403e+00 -3.12022061e-01 1.99436625e-01 9.21743471e+01 -1.24370785e+00 8.60612688e+01 3.60742134e+00 1.50715924e+00 7.80520757e+01 -20.9602 0.0011 0.0011 0.0011 5.9858 8.8493 15.4281 41.5123 64.8135 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 -13.8773 41.3362 64.8095 70.4886 80.0515 87.4658 105.3935 200.5134 233.4084 264.3153 278.9198 307.3703 330.2880 339.7814 396.7732 461.1633 498.6963 514.2837 600.6470 635.2466 785.7068 797.6248 808.6440 877.3177 952.2348 954.5909 972.7679 992.2232 1011.1689 1027.7935 1045.2091 1086.2801 1138.5391 1169.2894 1201.9922 1203.7741 1249.8659 1270.7836 1284.0778 1298.8333 1338.3420 1346.7390 1356.2103 1362.6289 1374.8047 1381.6990 1405.6124 1410.4073 1442.5446 1450.8876 1470.3765 1483.1888 1668.2306 2921.4777 2951.3750 2961.3265 2973.8737 2991.4426 3009.3914 3019.1128 3024.1435 3049.4214 3101.3119 3506.1582 3558.8875 3578.1724 1.9976 5.7336 4.3162 2.6537 6.7425 4.8042 2.7923 5.4478 2.9732 1.0973 1.8830 2.2574 2.6371 2.7302 7.1105 1.7718 2.9496 3.2133 4.8647 1.3712 1.1498 4.0835 1.2070 4.0491 4.5381 2.7404 4.3512 2.9818 3.4470 3.1943 1.6174 1.7925 1.3887 1.3613 1.3706 1.2264 1.6786 1.5203 1.1994 1.1530 1.3706 1.3795 1.3029 1.6319 1.7912 1.2320 1.1574 1.3119 1.0758 1.0873 1.0873 1.0833 8.3544 1.0663 1.0592 1.0582 1.0589 1.0685 1.0997 1.1011 1.0925 1.1075 1.0996 1.0643 1.0662 1.0667 0.0002 0.0058 0.0107 0.0078 0.0255 0.0217 0.0183 0.1291 0.0954 0.0452 0.0863 0.1257 0.1695 0.1857 0.6595 0.2220 0.4322 0.5007 1.0341 0.3260 0.4182 1.5307 0.4650 1.8362 2.4244 1.4713 2.4259 1.7296 2.0765 1.9881 1.0410 1.2462 1.0606 1.0966 1.1667 1.0471 1.5450 1.4465 1.1652 1.1460 1.4465 1.4741 1.4119 1.7852 1.9947 1.3857 1.3474 1.5376 1.3189 1.3485 1.3850 1.4041 13.6986 5.3622 5.4360 5.4675 5.5176 5.6338 5.8678 5.9136 5.8867 6.0680 6.2314 7.7084 7.9565 8.0468 11.4638 1.4711 0.6537 2.2907 0.6152 4.9981 3.6192 2.8579 3.5436 154.3548 60.2749 108.9331 2.5396 11.4858 16.1991 15.5858 32.7663 21.1511 20.0392 133.2480 8.3458 7.5806 7.6455 10.4811 174.6451 59.1773 60.9089 20.3663 110.8905 160.0584 30.3696 3.1216 19.4171 12.6129 29.1264 20.7617 16.9000 13.0875 5.6320 2.4349 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