Gaussian 09 GINC-KIMIK2022 CBGUSER 000292217 EM64L-G09RevD.01 10-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 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s3;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29866.inp" -scrdir="/scratch/" chk=000292217.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 R24 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 7 7 19 20 4 5 6 7 5 13 14 15 16 8 9 10 17 11 18 12 21 12 22 23 1.2196 1.3935 1.0086 1.0048 1.53 1.53 1.4909 1.5158 1.5073 1.088 1.0937 1.0899 1.0888 1.4027 1.4034 1.3976 1.0886 1.397 1.09 1.3984 1.0891 1.399 1.0893 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 4 4 5 5 6 3 3 5 5 13 3 3 4 4 15 3 3 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 20 6 7 6 7 7 13 14 13 14 14 15 16 15 16 16 8 9 9 2 3 3 10 17 17 11 18 18 12 21 21 12 22 22 11 23 23 119.4133 122.94 116.5389 119.3393 116.2204 120.6142 116.5628 114.229 119.0149 118.018 120.166 119.6079 111.1797 119.0523 118.9412 119.631 119.8037 110.8358 120.6544 119.4339 119.9065 119.7521 124.0514 116.1613 119.8841 120.0658 120.0484 119.903 119.8319 120.265 120.2082 119.8406 119.9511 120.1905 119.8316 119.9779 119.9075 120.0607 120.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 13 13 14 14 3 3 9 9 3 3 8 8 6 6 17 17 6 6 18 18 8 8 21 21 9 9 22 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 1 3 1 3 13 14 13 14 15 16 15 16 8 9 8 9 8 9 1 2 1 2 1 2 15 16 15 16 10 17 10 17 11 18 11 18 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 -5.5172 176.5564 -173.059 9.0146 -0.1493 -139.8902 143.1331 3.3921 142.4131 1.8677 -3.5793 -144.1247 -114.6541 66.1709 -45.3571 135.4678 101.3725 -77.8025 -8.1432 169.6839 -74.8599 102.9673 136.9998 -45.173 -142.9351 -0.0545 1.2518 144.1324 -179.3272 1.1288 -0.1561 -179.7001 179.2859 -0.8168 0.1046 -179.9981 0.1411 -179.7329 179.6852 -0.1888 -0.0378 179.9133 -179.9346 0.0165 -0.0742 -179.9742 179.7997 -0.1004 0.0223 179.9224 -179.9287 -0.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 4280 LenP2D= 15279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.25D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00303 0.01592 0.01718 0.01782 0.02032 0.02071 0.02084 0.02100 0.02105 0.02112 0.02113 0.02119 0.02126 0.02300 0.02938 0.03163 0.03544 0.03803 0.04291 0.08385 0.10504 0.12813 0.15930 0.15997 0.16000 0.16000 0.16005 0.16011 0.16068 0.16187 0.18041 0.19897 0.21995 0.22013 0.23377 0.24114 0.24410 0.24552 0.25524 0.26514 0.29880 0.31866 0.33937 0.34408 0.34814 0.34866 0.34904 0.34956 0.34982 0.35021 0.35039 0.35351 0.41657 0.41683 0.45097 0.45738 0.45830 0.46145 0.46674 0.46917 0.49470 0.89703 RFO step: Lambda=-2.40624532D-07. 1 2 3 0.00153932 0.00000217 0.00000000 0.00000147 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D51 D52 2.39967 2.61337 1.92587 1.92552 2.92547 2.92608 2.85030 2.88068 2.87717 2.06736 2.06569 2.06586 2.06733 2.68400 2.68362 2.67043 2.07211 2.67039 2.07208 2.67391 2.07093 2.67366 2.07097 2.07065 2.06353 2.12288 2.09677 2.08511 1.98628 2.08544 1.98482 2.05991 2.03933 2.02745 2.06364 2.04372 2.03019 2.02604 2.04172 2.04322 2.06543 2.02894 2.10597 2.10641 2.07006 2.12889 2.12576 2.02854 2.10778 2.07780 2.09757 2.10778 2.07840 2.09698 2.09649 2.09278 2.09392 2.09664 2.09270 2.09385 2.08761 2.09777 2.09779 0.00034 -3.14025 3.13900 -0.00160 -0.00402 -2.50603 2.56243 0.06041 2.50670 0.00557 -0.05780 -2.55893 -2.20046 0.98300 -1.00006 2.18340 1.54009 -1.55964 0.56035 -2.58224 -0.57398 2.56662 3.13567 -0.00692 -2.56994 -0.00198 -0.00161 2.56634 -3.10471 0.04555 -0.00412 -3.13705 3.10552 -0.04424 0.00494 3.13838 0.00286 -3.13635 3.13569 -0.00353 -0.00450 3.13583 -3.13784 0.00248 -0.00230 -3.13826 3.13691 0.00095 0.00312 3.13907 -3.13721 -0.00125 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00010 -0.00006 -0.00002 0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00004 0.00000 0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00000 -0.00006 0.00006 -0.00001 -0.00005 -0.00001 -0.00005 0.00008 0.00002 -0.00002 0.00000 -0.00007 -0.00001 0.00008 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00007 0.00002 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00028 -0.00023 -0.00007 -0.00002 -0.00039 0.00049 -0.00008 0.00002 0.00042 -0.00008 -0.00004 -0.00006 -0.00007 -0.00008 0.00007 -0.00008 -0.00001 -0.00006 -0.00002 -0.00010 -0.00001 -0.00006 -0.00002 -0.00003 0.00021 -0.00022 0.00002 0.00043 0.00011 0.00018 -0.00030 -0.00030 0.00009 -0.00056 -0.00035 -0.00059 0.00080 -0.00003 -0.00068 0.00009 -0.00048 0.00078 0.00029 -0.00017 -0.00010 -0.00022 -0.00012 0.00035 0.00004 0.00005 -0.00009 0.00004 -0.00002 -0.00003 0.00007 -0.00010 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00071 -0.00027 0.00045 0.00089 0.00048 -0.00032 0.00078 -0.00002 -0.00052 -0.00091 0.00032 -0.00007 0.00050 -0.00003 0.00091 0.00038 0.00004 -0.00049 -0.00145 -0.00189 -0.00156 -0.00200 -0.00090 -0.00134 0.00013 0.00110 0.00014 0.00111 -0.00021 -0.00036 0.00031 0.00016 0.00038 0.00024 -0.00016 -0.00029 -0.00020 -0.00035 -0.00005 -0.00020 -0.00011 0.00007 0.00003 0.00021 -0.00007 -0.00003 0.00008 0.00012 0.00022 0.00018 0.00005 0.00001 -0.00012 0.00014 0.00002 0.00000 -0.00007 0.00014 -0.00011 -0.00003 -0.00008 -0.00004 0.00003 -0.00010 0.00004 -0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00022 0.00050 -0.00028 0.00022 -0.00027 0.00009 0.00003 -0.00003 0.00035 -0.00026 -0.00008 -0.00001 -0.00002 0.00014 -0.00019 -0.00008 -0.00049 0.00041 -0.00010 0.00003 0.00006 -0.00005 -0.00002 0.00008 -0.00003 0.00008 -0.00006 -0.00003 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00001 0.00002 0.00023 0.00026 0.00048 0.00051 0.00022 0.00014 0.00005 -0.00003 -0.00003 -0.00073 -0.00018 -0.00089 -0.00097 -0.00081 -0.00090 -0.00075 -0.00072 -0.00056 -0.00158 -0.00161 -0.00147 -0.00150 -0.00166 -0.00169 0.00068 0.00053 0.00047 0.00032 -0.00025 0.00044 -0.00040 0.00028 -0.00025 0.00027 -0.00009 0.00043 0.00038 0.00072 -0.00031 0.00003 0.00060 0.00005 0.00008 -0.00047 0.00014 0.00008 -0.00021 -0.00027 -0.00062 -0.00056 -0.00007 -0.00001 0.00016 -0.00009 -0.00005 -0.00001 -0.00046 0.00064 -0.00019 -0.00001 0.00034 -0.00013 -0.00002 -0.00016 -0.00003 -0.00011 0.00006 -0.00005 0.00000 -0.00009 -0.00002 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00028 -0.00026 0.00065 -0.00016 0.00027 -0.00027 -0.00033 0.00044 -0.00083 -0.00044 -0.00060 0.00078 0.00011 -0.00087 0.00001 -0.00097 0.00120 0.00020 -0.00014 -0.00004 -0.00028 -0.00015 0.00043 0.00001 0.00013 -0.00015 0.00001 0.00002 -0.00002 0.00005 -0.00012 0.00007 0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00005 -0.00049 -0.00001 0.00093 0.00140 0.00070 -0.00018 0.00082 -0.00005 -0.00055 -0.00164 0.00014 -0.00096 -0.00047 -0.00085 0.00001 -0.00037 -0.00068 -0.00105 -0.00303 -0.00350 -0.00302 -0.00349 -0.00256 -0.00303 0.00082 0.00163 0.00061 0.00142 -0.00046 0.00008 -0.00009 0.00045 0.00013 0.00051 -0.00025 0.00014 0.00018 0.00038 -0.00036 -0.00017 0.00050 0.00012 0.00011 -0.00026 0.00006 0.00004 -0.00013 -0.00015 -0.00040 -0.00038 -0.00003 0.00000 2.39983 2.61328 1.92581 1.92551 2.92501 2.92672 2.85011 2.88066 2.87752 2.06723 2.06568 2.06571 2.06730 2.68389 2.68368 2.67038 2.07211 2.67030 2.07207 2.67384 2.07093 2.67364 2.07095 2.07061 2.06352 2.12316 2.09651 2.08576 1.98611 2.08571 1.98455 2.05957 2.03977 2.02662 2.06320 2.04312 2.03097 2.02615 2.04085 2.04322 2.06446 2.03013 2.10617 2.10627 2.07002 2.12861 2.12561 2.02896 2.10779 2.07794 2.09742 2.10779 2.07842 2.09695 2.09654 2.09266 2.09399 2.09667 2.09265 2.09387 2.08755 2.09778 2.09784 -0.00014 -3.14026 3.13992 -0.00020 -0.00332 -2.50621 2.56326 0.06036 2.50615 0.00393 -0.05767 -2.55988 -2.20093 0.98215 -1.00005 2.18303 1.53941 -1.56069 0.55732 -2.58574 -0.57700 2.56312 3.13311 -0.00995 -2.56912 -0.00036 -0.00100 2.56777 -3.10517 0.04563 -0.00422 -3.13661 3.10565 -0.04372 0.00470 3.13851 0.00304 -3.13598 3.13533 -0.00369 -0.00400 3.13595 -3.13773 0.00222 -0.00224 -3.13822 3.13678 0.00080 0.00272 3.13869 -3.13724 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000028 0.006356 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.214248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 7 7 19 20 4 5 6 7 5 13 14 15 16 8 9 10 17 11 18 12 21 12 22 23 1.2698 1.3829 1.0191 1.0189 1.5481 1.5484 1.5083 1.5244 1.5225 1.094 1.0931 1.0932 1.094 1.4203 1.4201 1.4131 1.0965 1.4131 1.0965 1.415 1.0959 1.4148 1.0959 1.0957 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 19 4 4 5 5 6 3 3 5 5 13 3 3 4 4 15 3 3 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 20 6 7 6 7 7 13 14 13 14 14 15 16 15 16 16 8 9 9 2 3 3 10 17 17 11 18 18 12 21 21 12 22 22 11 23 23 118.2317 121.6319 120.1362 119.4681 113.8052 119.4869 113.7218 118.024 116.8452 116.1641 118.2377 117.0967 116.3213 116.0834 116.9819 117.0676 118.3402 116.2494 120.6634 120.6883 118.606 121.9763 121.797 116.2267 120.7669 119.0494 120.1819 120.7668 119.0837 120.1478 120.1198 119.9073 119.9727 120.1286 119.9027 119.9687 119.6113 120.1931 120.1948 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 20 20 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 13 13 14 14 3 3 9 9 3 3 8 8 6 6 17 17 6 6 18 18 8 8 21 21 9 9 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 1 3 1 3 13 14 13 14 15 16 15 16 8 9 8 9 8 9 1 2 1 2 1 2 15 16 15 16 10 17 10 17 11 18 11 18 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 0.0197 -179.9232 179.8512 -0.0917 -0.2301 -143.5851 146.8165 3.4615 143.6233 0.3194 -3.3118 -146.6157 -126.0772 56.3216 -57.2991 125.0997 88.2406 -89.3607 32.1057 -147.9513 -32.8866 147.0563 179.6608 -0.3963 -147.2466 -0.1137 -0.0923 147.0406 -177.8867 2.6097 -0.2363 -179.7399 177.9331 -2.5345 0.2833 179.8157 0.1637 -179.6999 179.6616 -0.202 -0.2578 179.6698 -179.7852 0.1423 -0.132 -179.809 179.7315 0.0545 0.1786 179.8556 -179.7488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13243 0.85927 0.97074 0.82822 1.06936 1.25892 1.08766 0.25486 0.41022 0.34851 1.15913 0.83126 0.82728 0.72053 1.05570 0.98056 1.11176 0.30365 0.20965 0.42536 1.17414 0.81403 0.72980 0.49873 0.88806 0.89992 0.87851 -0.02193 0.05088 0.02405 1.17420 0.81436 0.73271 0.62520 0.95733 0.84847 0.88820 0.23069 0.10744 0.15948 1.17420 0.81430 0.73336 0.62068 0.94962 0.88902 0.85308 0.23642 0.16356 0.11316 1.17435 0.81388 0.75386 0.42533 0.89536 0.84016 0.87387 -0.14566 0.02913 -0.09413 1.17454 0.81397 0.79508 0.23097 0.84381 0.84237 0.80726 0.11592 0.08338 0.14403 1.17435 0.81399 0.74978 0.54645 0.92175 0.83637 0.87657 0.09207 0.21989 0.22940 1.17436 0.81398 0.75196 0.55060 0.92242 0.83951 0.86840 0.08958 0.22596 0.18111 1.17439 0.81411 0.75568 0.50993 0.91937 0.83556 0.86687 0.03491 0.19831 0.12181 1.17439 0.81411 0.75633 0.51318 0.91944 0.82982 0.87172 0.02415 0.15282 0.17131 1.17439 0.81415 0.75547 0.52074 0.93425 0.82818 0.85888 0.15419 0.12804 0.07697 0.51492 0.24666 0.50809 0.22309 0.51393 0.23781 0.51506 0.24576 0.51933 0.22028 0.51724 0.22699 0.49516 0.17992 0.49891 0.16915 0.51948 0.24881 0.51895 0.24893 0.51909 0.24634 -2.9477 -1.9074 1.0271 3.6582 -77.3744 -63.9183 -68.4814 -2.5775 5.0887 -0.3875 -7.4497 6.0064 1.4433 -2.5775 5.0887 -0.3875 -79.1178 -10.7823 -20.8301 3.0055 -15.3330 1.8461 -10.7125 -5.5134 -15.7054 14.4523 -1768.9494 -435.6527 -481.9494 -61.1069 50.5548 -79.8074 -11.0433 -18.6964 -36.5218 -348.2343 -371.8349 -148.8151 -8.3817 -36.5809 -40.4709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s3;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320559 0.000000 2.444628 2.469724 0.000000 2.919632 3.760797 1.548093 0.000000 2.921811 3.756241 1.548415 1.522535 0.000000 3.772809 2.845674 1.508312 2.639879 2.640411 0.000000 1.269849 1.382935 1.524388 2.573984 2.573033 2.599872 0.000000 4.606305 3.458505 2.545068 3.770140 3.240221 1.420310 3.449397 0.000000 4.610589 3.481624 2.545211 3.232720 3.764653 1.420110 3.458896 2.442417 0.000000 5.916373 4.448807 3.845578 4.977813 4.589157 2.463259 4.702334 1.413130 2.823308 0.000000 5.919930 4.467340 3.845629 4.583373 4.973591 2.463068 4.709567 2.823196 1.413111 2.445873 0.000000 6.478907 4.881073 4.357511 5.313057 5.313704 2.849735 5.224884 2.450685 2.450661 1.414971 1.414839 0.000000 3.974129 4.524128 2.263411 1.093997 2.256343 2.804456 3.498353 3.943154 3.037440 4.946511 4.258237 5.080214 0.000000 2.583245 3.938986 2.254744 1.093118 2.242583 3.527767 2.678451 4.714298 4.005085 5.947716 5.401925 6.238108 1.858021 0.000000 2.585737 3.930239 2.254156 2.242320 1.093208 3.527742 2.675381 4.009470 4.710740 5.405592 5.944946 6.238529 3.145483 2.517897 0.000000 3.976807 4.518812 2.265281 2.257493 1.093983 2.807625 3.497903 3.052802 3.936905 4.270762 4.942036 5.083808 2.559459 3.145930 1.857361 0.000000 4.486729 3.628681 2.743445 3.978591 3.037970 2.175326 3.492240 1.096513 3.434295 2.181124 3.919688 3.445177 4.334780 4.875693 3.585078 2.776563 0.000000 4.494797 3.667340 2.744343 3.025505 3.969886 2.175510 3.509030 3.434552 1.096499 3.919795 2.180731 3.444876 2.751725 3.577592 4.870271 4.323344 4.337073 0.000000 2.543817 1.019125 3.402457 4.580505 4.575850 3.863117 2.069906 4.400283 4.424268 5.326712 5.347170 5.746771 5.405762 4.579703 4.570364 5.399917 4.483168 4.524376 0.000000 3.238680 1.018942 2.638776 4.050112 4.043298 2.428111 2.104475 2.876518 2.909701 3.638775 3.665701 3.980872 4.625161 4.439163 4.427488 4.616607 3.253713 3.305103 1.766227 0.000000 6.679139 5.201979 4.721229 5.882792 5.291036 3.453338 5.507305 2.177661 3.919191 1.095891 3.439997 2.180022 5.886645 6.866228 6.016983 4.854017 2.510810 5.015671 6.006973 4.403567 0.000000 6.684699 5.230019 4.721328 5.282536 5.876217 3.453122 5.518232 3.919100 2.177612 3.440012 1.095912 2.179877 4.836703 6.011321 6.861901 5.878305 5.015583 2.510154 6.039051 4.442947 4.347170 0.000000 7.548525 5.849594 5.453228 6.380971 6.381636 3.945468 6.287533 3.444244 3.444212 2.182263 2.182161 1.095740 6.083982 7.308087 7.308597 6.087583 4.351657 4.351236 6.658806 4.900878 2.513531 2.513371 0.000000 1.7981077 0.6326226 0.5891615 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= 141 141 141 141 141 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 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= 4275 LenP2D= 15239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-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= 140 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.691891185442 -516.681530762388 0.010360423053 -516.852214703276 -0.170683940888 -516.806810032308 0.045404670968 -516.919817093143 -0.113007060834 -516.936869515734 -0.017052422592 -516.937049233729 -0.000179717995 -516.937131026632 -0.000081792903 -516.937137188598 -0.000006161966 -516.937159456820 -0.000022268222 -516.937159509885 -0.000000053065 -516.937159655328 -0.000000145443 -516.937159728334 -0.000000073006 -516.937159746081 -0.000000017747 -516.937159747011 -0.000000000929 -516.937159747044 -0.000000000034 -516.937159747047 -0.000000000002 -516.937159747 17 5.149060797457e+02 -2.538204455112e+03 8.392103443922e+02 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= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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. -1.15972596e+00 -7.50426738e-01 4.04092287e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.055462569 0.033182585 -0.026322167 -0.005489294 0.004877011 0.002882221 0.000234163 0.002185246 -0.002538463 0.005824112 0.011884691 -0.008751241 0.004855727 -0.006813844 0.014232634 0.006977780 0.001820997 0.006481031 -0.036054810 -0.033734086 0.017727004 0.000531183 -0.003084579 0.003015429 0.001328439 0.003440441 -0.004603354 -0.006221720 -0.007611905 0.006261988 -0.003789082 0.005418286 -0.008726453 -0.010634019 -0.002411827 -0.001474599 -0.007079190 -0.000773983 0.002777318 0.003010570 -0.005343746 -0.000529158 0.005136267 0.000040477 -0.003562289 -0.006692002 0.001498106 0.000947845 0.003100956 -0.001473865 0.004156997 0.002671655 0.002669759 -0.001715681 0.008938924 -0.001292718 -0.006085035 -0.012082759 -0.002732957 0.007140318 -0.002755298 -0.002979251 0.002696802 -0.002364354 0.002027784 -0.003299772 -0.004909819 -0.000792621 -0.000711374 0.055462569 0.011651188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.948335428272 -516.949016613303 -0.000681185031 -516.949011139516 0.000005473788 -516.949020219832 -0.000009080317 -516.949021313318 -0.000001093486 -516.949005558803 0.000015754516 -516.949005794501 -0.000000235698 -516.949005725704 0.000000068797 -516.949005823175 -0.000000097471 -516.949005823458 -0.000000000282 -516.949005823550 -0.000000000093 -516.949005823587 -0.000000000037 -516.949005823580 0.000000000007 -516.949005824 13 5.143283259514e+02 -2.525083473437e+03 8.329962324769e+02 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= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725897 -14.017911 -10.002069 -9.929628 -9.925928 -9.916824 -9.916675 -9.916362 -9.914432 -9.914377 -9.903733 -9.903585 -0.939845 -0.824858 -0.801312 -0.775034 -0.687936 -0.683789 -0.602884 -0.559062 -0.552086 -0.534478 -0.509498 -0.489609 -0.472904 -0.443984 -0.417753 -0.411414 -0.401272 -0.381910 -0.373625 -0.361008 -0.340516 -0.335700 -0.319286 -0.311295 -0.310422 -0.274224 -0.252443 -0.237823 -0.235936 -0.223174 -0.197541 -0.051467 -0.049098 -0.019978 0.064025 0.079141 0.082388 0.089018 0.101443 0.110502 0.119193 0.122843 0.130589 0.137482 0.141117 0.149948 0.165533 0.193758 0.202407 0.211135 0.225571 0.226391 0.234807 0.262832 0.263833 0.272611 0.283386 0.285718 0.286305 0.290887 0.318565 0.320684 0.333127 0.335738 0.361047 0.372539 0.373476 0.382910 0.392037 0.393917 0.398430 0.405655 0.406340 0.422051 0.438084 0.438610 0.445551 0.482567 0.488845 0.505132 0.524614 0.528529 0.551769 0.568783 0.584070 0.605802 0.619422 0.627170 0.645620 0.696319 0.721237 0.754703 0.774419 0.812972 0.839991 0.865797 0.900246 0.915339 0.918845 0.935701 0.943074 0.967830 0.999103 1.033067 1.039003 1.086251 1.099989 1.125095 1.150093 1.155526 1.224898 1.246007 1.285409 1.288091 1.326659 1.341993 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1.998643 1.872152 2.075872 2.755071 2.165089 2.417102 2.130284 2.472206 2.283097 2.518988 2.670439 2.780418 2.318854 2.791335 2.957610 2.972771 2.830113 3.009023 2.997552 2.805149 3.021917 3.109932 3.022858 2.839049 2.649463 2.621498 2.510474 2.608365 2.524803 2.672943 2.869507 3.233241 2.710994 3.530140 2.929331 5.140348 57.413797 57.405525 57.406474 57.409550 57.404536 57.380662 57.399340 57.396395 57.390483 57.381697 80.074182 105.844812 5.143283259514D+02 PT1145.300S 2018-04-10T06:40:21.000+02:00 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 O N C C C C C C C C C C H H H H H H H H H H H -0.220185 -0.624878 0.063815 -0.538062 -0.547405 0.433855 0.148677 -0.460603 -0.417877 -0.230923 -0.227260 -0.245263 0.238420 0.268818 0.248263 0.239180 0.260398 0.255772 0.324921 0.331945 0.231702 0.232118 0.234573 0.00000 -9.91682 -9.91667 -9.91636 -9.91443 -9.91438 -9.90373 -9.90358 -0.93985 -0.82486 -0.80131 -0.77503 -0.68794 -0.68379 -0.60288 -0.55906 -0.55209 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13251 0.85922 0.97144 0.85381 1.03368 1.19539 1.15219 0.22007 0.43411 0.42225 1.15913 0.83127 0.82626 0.72762 0.99784 1.05310 1.09024 0.19944 0.33529 0.39629 1.17420 0.81402 0.72751 0.53887 0.87522 0.87550 0.89025 -0.03737 0.03907 0.05864 1.17425 0.81432 0.73495 0.63206 0.95407 0.83571 0.88308 0.23853 0.11421 0.16107 1.17425 0.81431 0.73503 0.63183 0.95383 0.88253 0.83615 0.23898 0.17111 0.10466 1.17438 0.81389 0.74949 0.47122 0.89104 0.83890 0.85985 -0.14815 0.02399 -0.04546 1.17460 0.81403 0.79467 0.23270 0.87483 0.80737 0.78213 0.06701 0.12445 0.13902 1.17440 0.81400 0.75110 0.55997 0.91228 0.83327 0.86427 0.08264 0.20018 0.22175 1.17440 0.81400 0.75121 0.56041 0.91250 0.83965 0.85742 0.08403 0.22926 0.19075 1.17442 0.81415 0.75546 0.52349 0.90925 0.83760 0.85638 0.03410 0.19283 0.12832 1.17442 0.81414 0.75548 0.52357 0.90920 0.83121 0.86287 0.03306 0.15001 0.17175 1.17442 0.81417 0.75524 0.53744 0.92763 0.82589 0.84732 0.14847 0.12480 0.08572 0.51286 0.24723 0.50869 0.21566 0.50875 0.21559 0.51280 0.24699 0.51476 0.23374 0.51476 0.23403 0.48897 0.18358 0.48788 0.17106 0.51567 0.25493 0.51567 0.25501 0.51551 0.25367 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 O N C C C C C C C C C C H H H H H H H H H H H -0.274666 -0.616457 0.044086 -0.542245 -0.542687 0.370858 0.189188 -0.413852 -0.413621 -0.225990 -0.225723 -0.241103 0.239916 0.275652 0.275665 0.240208 0.251501 0.251215 0.327447 0.341060 0.229397 0.229326 0.230825 0.00000 -1.51619282e+00 -3.65897030e-01 -3.07347278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8538 -0.9300 -0.7812 4.0406 -82.0789 -65.2770 -65.9481 1.0456 0.0209 -0.0278 -10.9776 5.8243 5.1533 1.0456 0.0209 -0.0278 -111.5276 3.1384 -38.1127 -0.8344 -1.5993 -20.3139 -4.7829 -4.2279 -22.1930 12.7859 -1992.6089 -465.6692 -456.5864 -10.2030 -39.8203 -74.3225 -25.6087 -60.0262 -39.3373 -364.6551 -363.3071 -139.2493 -19.7098 -49.9387 -37.5011 0 -516.9490058 4.096E-9 6.261E-5 -8.1615597,4.3302264,3.8313334,0.7773496,0.0155257,-0.0206584 C01 [X(C10H11N1O1)] -1.5161928 -0.365897 -0.3073473 @ 0.000001198 -0.000009606 -0.000034887 0.000038459 0.000008310 0.000042798 -0.000119763 0.000087879 -0.000054298 -0.000080343 0.000107237 -0.000066902 0.000231880 -0.000096269 0.000284645 0.000055189 -0.000108889 0.000009156 -0.000074572 0.000019006 0.000016503 0.000015502 0.000014015 -0.000043737 -0.000033442 0.000038501 0.000003203 0.000007730 0.000020640 -0.000031036 0.000027353 -0.000013537 0.000005412 -0.000000083 0.000003147 0.000017870 0.000019090 -0.000031397 0.000048915 0.000023064 -0.000092478 0.000009282 -0.000012721 0.000016014 -0.000073272 -0.000089502 0.000041007 -0.000107473 -0.000016028 -0.000004767 0.000003445 -0.000005415 -0.000003171 0.000004012 -0.000034055 0.000008810 -0.000010374 0.000022729 -0.000024170 -0.000046181 0.000008420 0.000004700 0.000004338 0.000005953 0.000006754 0.000010440 0.000009357 0.000008264 0.000008143 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s3;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292217 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s3;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30438.inp" -scrdir="/scratch/" chk=000292217-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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| 0.000291 0.000064 0.025881 0.011393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.016335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.8098908518 142 332 142 43 43 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s3;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320559 0.000000 2.444627 2.469724 0.000000 2.919632 3.760797 1.548093 0.000000 2.921810 3.756241 1.548415 1.522535 0.000000 3.772808 2.845675 1.508312 2.639879 2.640411 0.000000 1.269849 1.382935 1.524387 2.573984 2.573033 2.599872 0.000000 4.606304 3.458505 2.545068 3.770140 3.240221 1.420310 3.449396 0.000000 4.610589 3.481624 2.545212 3.232720 3.764654 1.420110 3.458896 2.442418 0.000000 5.916372 4.448807 3.845578 4.977813 4.589158 2.463259 4.702334 1.413130 2.823308 0.000000 5.919930 4.467341 3.845630 4.583373 4.973592 2.463069 4.709568 2.823197 1.413112 2.445874 0.000000 6.478907 4.881074 4.357512 5.313058 5.313705 2.849735 5.224884 2.450686 2.450661 1.414972 1.414838 0.000000 3.974128 4.524128 2.263412 1.093997 2.256343 2.804456 3.498353 3.943155 3.037440 4.946511 4.258238 5.080215 0.000000 2.583245 3.938986 2.254744 1.093117 2.242583 3.527767 2.678451 4.714298 4.005084 5.947716 5.401925 6.238108 1.858021 0.000000 2.585737 3.930239 2.254155 2.242320 1.093207 3.527742 2.675381 4.009470 4.710740 5.405592 5.944946 6.238529 3.145482 2.517897 0.000000 3.976806 4.518812 2.265281 2.257493 1.093983 2.807624 3.497903 3.052802 3.936905 4.270762 4.942036 5.083809 2.559459 3.145929 1.857361 0.000000 4.486730 3.628682 2.743446 3.978591 3.037971 2.175326 3.492240 1.096513 3.434296 2.181124 3.919689 3.445178 4.334780 4.875693 3.585077 2.776563 0.000000 4.494797 3.667341 2.744343 3.025505 3.969886 2.175510 3.509030 3.434552 1.096499 3.919795 2.180732 3.444876 2.751725 3.577592 4.870271 4.323344 4.337073 0.000000 2.543817 1.019125 3.402457 4.580505 4.575849 3.863118 2.069906 4.400282 4.424269 5.326711 5.347170 5.746771 5.405762 4.579703 4.570364 5.399917 4.483168 4.524376 0.000000 3.238680 1.018941 2.638777 4.050112 4.043298 2.428112 2.104475 2.876518 2.909701 3.638775 3.665702 3.980873 4.625162 4.439163 4.427488 4.616607 3.253714 3.305104 1.766227 0.000000 6.679139 5.201980 4.721230 5.882792 5.291037 3.453338 5.507304 2.177662 3.919191 1.095891 3.439997 2.180022 5.886645 6.866228 6.016983 4.854017 2.510810 5.015670 6.006973 4.403567 0.000000 6.684699 5.230020 4.721329 5.282536 5.876217 3.453123 5.518232 3.919101 2.177612 3.440011 1.095912 2.179877 4.836703 6.011321 6.861901 5.878305 5.015583 2.510154 6.039052 4.442948 4.347170 0.000000 7.548525 5.849594 5.453228 6.380971 6.381637 3.945468 6.287533 3.444244 3.444212 2.182263 2.182161 1.095740 6.083982 7.308087 7.308597 6.087583 4.351657 4.351236 6.658805 4.900878 2.513531 2.513371 0.000000 C10H11NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,10,11,8,9,4,5,6,7,3,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3s4;s3;s1s2s3;s6;s6;s8;s9;s10s11;s4;s4;s5;s5;s8;s9;s2;s2;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7981076 0.6326225 0.5891615 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= 4275 LenP2D= 15239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.713458994983 -516.647604137892 0.065854857090 -516.853470932634 -0.205866794742 -516.835287046656 0.018183885978 -516.913253324995 -0.077966278339 -516.948166243061 -0.034912918065 -516.948726598064 -0.000560355003 -516.948947329384 -0.000220731320 -516.948983857110 -0.000036527726 -516.948986237502 -0.000002380392 -516.948989306952 -0.000003069450 -516.948989406146 -0.000000099194 -516.948989420792 -0.000000014646 -516.948989527774 -0.000000106981 -516.948989539608 -0.000000011834 -516.948989539761 -0.000000000154 -516.948989539789 -0.000000000028 -516.948989539790 -0.000000000001 -516.948989540 18 5.143284272533e+02 -2.525083438802e+03 8.329961311574e+02 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= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015659. 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= 5.91D-15 1.39D-09 XBig12= 2.66D+02 7.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 8.24D+01 2.58D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 1.61D-01 6.86D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 9.70D-05 1.08D-03. 48 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 1.36D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 1.08D-12 1.17D-07. 1 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 4.78D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 330 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.407 9.541 86.202 -0.213 0.766 101.921 271.011 26.385 137.625 -0.470 2.604 205.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT896.700S 2018-04-10T06:44:13.000+02:00 -18.72590 -14.01792 -10.00207 -9.92962 -9.92592 -9.91683 -9.91668 -9.91637 -9.91443 -9.91438 -9.90373 -9.90359 -0.93985 -0.82486 -0.80131 -0.77503 -0.68794 -0.68379 -0.60289 -0.55906 -0.55209 -0.53448 -0.50950 -0.48960 -0.47290 -0.44399 -0.41775 -0.41142 -0.40127 -0.38192 -0.37363 -0.36101 -0.34052 -0.33570 -0.31929 -0.31130 -0.31042 -0.27422 -0.25244 -0.23783 -0.23594 -0.22318 -0.19754 -0.05147 -0.04910 -0.01998 0.06402 0.07914 0.08237 0.08902 0.10145 0.11050 0.11919 0.12284 0.13058 0.13748 0.14111 0.14995 0.16553 0.19375 0.20240 0.21115 0.22556 0.22640 0.23482 0.26281 0.26384 0.27260 0.28340 0.28568 0.28627 0.29087 0.31856 0.32070 0.33312 0.33575 0.36105 0.37257 0.37349 0.38289 0.39205 0.39394 0.39842 0.40564 0.40635 0.42205 0.43808 0.43861 0.44555 0.48255 0.48886 0.50514 0.52461 0.52852 0.55179 0.56878 0.58407 0.60580 0.61943 0.62715 0.64557 0.69629 0.72120 0.75468 0.77441 0.81297 0.84000 0.86579 0.90025 0.91534 0.91884 0.93570 0.94308 0.96781 0.99911 1.03303 1.03901 1.08625 1.09998 1.12510 1.15011 1.15554 1.22489 1.24601 1.28541 1.28807 1.32665 1.34201 1.49306 1.69929 22.29869 22.46481 22.54749 22.54783 22.55473 22.62496 22.63219 22.67389 22.68860 22.77093 31.46480 41.56641 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 O N C C C C C C C C C C H H H H H H H H H H H -0.274662 -0.616436 0.044136 -0.542333 -0.542613 0.370818 0.189166 -0.413948 -0.413541 -0.226001 -0.225696 -0.241098 0.239937 0.275663 0.275666 0.240171 0.251489 0.251236 0.327444 0.341066 0.229397 0.229317 0.230821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.274662 0.052073 0.044136 -0.026733 -0.026775 0.370818 0.189166 -0.162459 -0.162305 0.003396 0.003621 -0.010277 0.00000 1.55863495e+00 3.12948704e-01 4.10972782e-03 1.45407108e+02 9.54072756e+00 8.62019931e+01 -2.13351366e-01 7.65886121e-01 1.01920831e+02 -15.3329 -7.5870 -5.5539 -0.0004 -0.0003 0.0006 30.1292 59.3184 91.7821 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 29.9333 59.1670 91.7761 161.4737 226.1774 261.5958 284.2472 347.3654 404.6334 424.6251 444.9981 535.8665 538.7969 583.3513 594.6159 615.2157 671.4262 707.4977 724.3862 768.3917 796.4019 832.3498 858.8777 878.8885 919.2862 949.5899 956.0074 982.7187 990.2680 997.9946 1022.2665 1054.9911 1071.2191 1076.4451 1091.9687 1097.8917 1172.4672 1180.4180 1184.1827 1209.3631 1312.7801 1335.7825 1353.6019 1371.1591 1422.9916 1432.2062 1447.2024 1485.0675 1575.7758 1583.9936 1609.5059 1629.9051 3098.6910 3105.7714 3122.2221 3125.8790 3138.1367 3147.7587 3164.2698 3205.7608 3221.7514 3516.2429 3671.9751 4.0078 5.5172 4.6444 3.6408 3.9728 2.1439 3.6966 7.5681 2.8350 3.3475 3.1896 1.1687 3.3680 4.0526 1.2343 6.0956 4.5726 1.7261 5.1120 1.9567 1.1578 1.6766 1.3052 6.6362 1.7272 3.2814 1.1818 1.3812 6.0956 1.3125 2.3513 1.8273 1.2279 1.5277 1.3996 1.9447 1.0542 1.2872 1.1190 3.1420 1.3598 3.1852 4.4366 7.5898 1.0879 2.1999 1.3004 2.4909 1.5370 6.0695 6.1089 3.1714 1.0502 1.0612 1.0848 1.0877 1.0921 1.0965 1.1015 1.1175 1.1162 1.0443 1.1046 0.0021 0.0114 0.0230 0.0559 0.1197 0.0864 0.1760 0.5380 0.2735 0.3556 0.3721 0.1977 0.5761 0.8125 0.2571 1.3593 1.2145 0.5091 1.5805 0.6807 0.4327 0.6844 0.5673 3.0202 0.8600 1.7434 0.6364 0.7859 3.5219 0.7702 1.4477 1.1983 0.8302 1.0430 0.9833 1.3811 0.8538 1.0567 0.9245 2.7075 1.3808 3.3486 4.7894 8.4073 1.2979 2.6586 1.6047 3.2367 2.2486 8.9724 9.3240 4.9640 5.9411 6.0309 6.2307 6.2618 6.3364 6.4010 6.4983 6.7666 6.8262 7.6075 8.7750 0.2506 9.5058 0.2988 0.1905 7.2657 0.0036 0.4122 10.8096 0.0510 9.3185 1.5500 151.4677 25.3067 7.8556 49.3379 2.4697 0.7833 56.7531 26.0839 21.8243 0.1748 13.6674 1.2243 0.8317 4.1722 29.1601 0.1302 0.2884 0.0790 0.3538 11.1738 0.1179 21.3473 14.4776 1.5318 2.4796 0.0258 0.6477 0.2853 11.1745 0.6486 14.0047 187.5766 0.0293 13.3112 7.5281 19.9614 15.5232 143.1275 1.4501 21.4109 222.0356 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