Gaussian 09 GINC-KIMIK2066 CBGUSER 000078375 EM64L-G09RevD.01 13-Jun-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 150.11309999999997 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,5,3,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17855.inp" -scrdir="/scratch/" chk=000078375.chk nprocshared=4 mem=3GB #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 000078375 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 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 6 3 6 7 4 13 14 5 15 16 6 17 18 8 9 10 19 11 20 12 21 12 22 23 1.2224 1.4502 1.4085 1.4264 1.5145 1.0954 1.0934 1.5156 1.0935 1.0973 1.512 1.0946 1.0928 1.3978 1.3978 1.3949 1.0816 1.3949 1.085 1.3948 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 6 2 2 2 4 4 13 3 3 3 5 5 15 4 4 4 6 6 17 1 1 2 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 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 6 7 7 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 2 5 5 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 111.0029 122.2605 126.6291 104.0252 108.6763 112.3595 111.6 109.5598 110.4788 103.4049 112.8996 109.8785 113.1017 109.5243 107.9603 103.3684 111.597 111.8963 108.7124 111.0324 110.0346 130.1444 122.5394 107.2361 120.2237 120.201 119.5753 120.217 123.68 116.1029 120.2119 122.6106 117.1733 119.9974 120.0693 119.9332 120.0014 120.0495 119.9489 119.997 120.0012 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 2 2 9 9 2 2 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 13 14 4 13 14 1 5 1 5 8 9 8 9 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 19.7351 -99.2749 138.152 -163.8017 77.1882 -45.3848 177.1704 0.4266 0.8976 -175.8462 -175.8813 4.0686 0.0034 179.9533 -31.4918 -154.0756 85.3485 85.5018 -37.082 -157.6579 -151.8146 85.6016 -34.9743 31.5126 -85.1496 151.0564 153.9619 37.2997 -86.4943 -85.577 157.7608 33.9668 162.6146 -20.3377 -78.704 98.3437 42.4786 -140.4737 179.9518 0.0218 0.0017 -179.9283 -179.9472 -0.7134 0.003 179.2368 -0.0032 -179.969 179.932 -0.0338 -0.0061 179.8269 -179.2806 0.5524 0.0 -179.9478 179.9659 0.018 0.0046 179.9525 -179.8286 0.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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= 4249 LenP2D= 15062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.87D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00900 0.01096 0.01287 0.01907 0.02024 0.02118 0.02139 0.02150 0.02154 0.02156 0.02157 0.02167 0.02196 0.03365 0.04004 0.04993 0.05425 0.05898 0.06127 0.07056 0.07498 0.08469 0.08738 0.10063 0.11148 0.15069 0.16000 0.16002 0.16018 0.16097 0.21605 0.22004 0.22074 0.23468 0.23924 0.24749 0.25130 0.29256 0.29777 0.31219 0.34002 0.34194 0.34302 0.34408 0.34471 0.34589 0.35245 0.35261 0.35325 0.35413 0.35740 0.36733 0.40243 0.41569 0.42144 0.42225 0.45532 0.46415 0.46516 0.49032 0.58425 0.89636 RFO step: Lambda=-3.17387161D-06. 1 2 3 0.00216010 0.00000353 0.00000000 0.00000237 0.00000114 0.00000114 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.38411 2.81009 2.66462 2.69981 2.92930 2.09503 2.08607 2.91843 2.08263 2.08624 2.89984 2.09172 2.08118 2.69172 2.68993 2.66424 2.06200 2.66631 2.06715 2.67263 2.07078 2.66881 2.07078 2.06960 1.95365 2.11496 2.21146 1.81838 1.92308 1.92615 1.95173 1.95611 1.88824 1.81385 1.95097 1.91515 1.97892 1.91947 1.88481 1.82580 1.95797 1.99491 1.88801 1.91974 1.87498 2.20951 2.19127 1.88231 2.11936 2.08644 2.07738 2.09085 2.08381 2.10847 2.10164 2.10703 2.07446 2.11510 2.07497 2.09311 2.10456 2.08175 2.09687 2.07680 2.10402 2.10236 0.29324 -1.80287 2.39611 -2.92764 1.25943 -0.82478 3.12443 -0.00247 0.06747 -3.05943 3.03190 -0.10563 -0.20147 2.94418 -0.45480 -2.59536 1.59724 1.62191 -0.51865 -2.60924 -2.53743 1.60519 -0.48540 0.45517 -1.58733 2.55580 2.57722 0.53471 -1.60535 -1.59387 2.64681 0.50676 2.86506 -0.29103 -1.32803 1.79906 0.71503 -2.44106 -3.13144 0.02142 0.00611 -3.12421 3.13016 -0.02320 -0.00747 3.12235 -0.00001 3.13985 3.13015 -0.01318 0.00270 3.14124 -3.12734 0.01120 -0.00480 3.13959 3.13855 -0.00025 0.00343 -3.14094 -3.13507 0.00374 0.00050 0.00008 0.00022 0.00003 -0.00001 0.00009 0.00002 0.00004 0.00001 0.00005 0.00008 0.00009 0.00001 0.00028 0.00013 -0.00003 -0.00003 -0.00007 0.00008 0.00000 0.00006 0.00008 0.00005 0.00001 -0.00003 -0.00044 0.00048 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00009 0.00004 -0.00013 -0.00004 0.00015 -0.00009 -0.00006 0.00061 -0.00051 -0.00010 -0.00005 -0.00013 0.00017 0.00004 -0.00006 0.00002 0.00012 -0.00013 0.00001 0.00006 -0.00009 0.00003 -0.00008 0.00005 0.00003 -0.00003 -0.00007 -0.00003 -0.00001 -0.00005 -0.00002 -0.00013 0.00007 -0.00010 0.00011 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00007 0.00000 -0.00002 0.00001 -0.00006 -0.00008 0.00006 0.00000 -0.00002 0.00012 -0.00008 0.00015 -0.00005 0.00006 -0.00014 0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00050 0.00044 -0.00001 -0.00028 -0.00008 0.00001 0.00004 -0.00039 -0.00005 -0.00002 -0.00031 0.00019 -0.00007 0.00039 0.00014 -0.00016 -0.00001 -0.00010 0.00007 -0.00009 0.00006 0.00000 0.00003 -0.00006 -0.00030 -0.00073 0.00097 -0.00007 0.00003 -0.00042 0.00006 0.00045 -0.00007 -0.00036 -0.00016 -0.00002 0.00005 0.00015 0.00032 -0.00032 -0.00036 0.00065 0.00023 0.00007 -0.00025 0.00011 -0.00012 -0.00010 0.00093 -0.00076 -0.00017 -0.00007 -0.00080 0.00086 0.00006 -0.00032 0.00026 0.00021 -0.00025 0.00004 0.00009 -0.00018 0.00010 -0.00012 0.00003 0.00009 -0.00129 -0.00134 -0.00101 -0.00201 -0.00206 -0.00173 -0.00283 0.00315 -0.00196 0.00402 -0.00258 -0.00181 -0.00349 -0.00272 -0.00110 -0.00085 -0.00114 -0.00107 -0.00082 -0.00111 -0.00079 -0.00053 -0.00082 0.00287 0.00297 0.00310 0.00246 0.00256 0.00269 0.00302 0.00312 0.00325 0.00218 -0.00372 0.00170 -0.00419 0.00156 -0.00433 0.00027 0.00064 -0.00050 -0.00013 -0.00041 -0.00051 0.00034 0.00025 0.00036 0.00037 -0.00003 -0.00001 -0.00003 0.00013 0.00007 0.00023 -0.00005 -0.00030 -0.00006 -0.00031 -0.00012 0.00013 -0.00028 -0.00003 0.00003 -0.00012 0.00011 0.00007 0.00005 0.00019 0.00004 0.00050 0.00007 0.00011 0.00034 0.00000 0.00011 0.00004 0.00015 0.00004 0.00004 -0.00004 0.00008 0.00010 0.00007 0.00013 0.00008 0.00006 0.00040 -0.00018 -0.00019 0.00025 -0.00007 0.00060 0.00015 -0.00062 -0.00027 0.00021 -0.00052 -0.00002 0.00008 0.00014 0.00011 0.00039 0.00075 -0.00010 0.00000 -0.00095 -0.00013 -0.00001 0.00017 -0.00016 0.00026 -0.00029 0.00004 -0.00010 -0.00006 0.00016 -0.00003 0.00009 -0.00007 0.00015 -0.00026 0.00011 0.00009 -0.00021 0.00012 -0.00016 0.00012 0.00004 -0.00056 -0.00086 -0.00085 -0.00028 -0.00057 -0.00056 -0.00101 -0.00073 -0.00132 -0.00104 0.00100 0.00150 0.00136 0.00185 0.00168 0.00174 0.00195 0.00183 0.00189 0.00210 0.00114 0.00119 0.00141 -0.00205 -0.00267 -0.00302 -0.00250 -0.00312 -0.00347 -0.00221 -0.00282 -0.00318 0.00204 0.00176 0.00312 0.00284 0.00244 0.00216 0.00038 -0.00027 -0.00011 -0.00076 -0.00064 -0.00081 -0.00016 -0.00033 0.00011 0.00020 0.00076 0.00086 0.00044 -0.00008 0.00061 0.00009 0.00017 0.00013 0.00008 0.00003 -0.00045 -0.00040 0.00008 0.00013 0.00053 0.00032 0.00011 -0.00021 -0.00003 0.00020 0.00008 0.00010 0.00002 0.00008 0.00003 0.00019 0.00005 0.00043 0.00029 -0.00012 0.00003 -0.00015 0.00015 0.00001 0.00013 0.00013 0.00011 0.00001 0.00010 -0.00091 0.00077 0.00018 -0.00003 0.00018 0.00022 -0.00017 -0.00034 -0.00016 -0.00068 -0.00004 0.00013 0.00029 0.00043 0.00007 0.00039 0.00055 0.00023 -0.00089 -0.00038 0.00010 0.00005 -0.00026 0.00118 -0.00106 -0.00013 -0.00017 -0.00086 0.00103 0.00004 -0.00023 0.00019 0.00037 -0.00051 0.00015 0.00018 -0.00039 0.00021 -0.00028 0.00015 0.00013 -0.00186 -0.00220 -0.00186 -0.00229 -0.00263 -0.00229 -0.00383 0.00242 -0.00328 0.00298 -0.00158 -0.00032 -0.00213 -0.00086 0.00058 0.00089 0.00081 0.00076 0.00107 0.00099 0.00035 0.00066 0.00058 0.00081 0.00030 0.00008 -0.00004 -0.00055 -0.00078 0.00081 0.00030 0.00008 0.00422 -0.00196 0.00482 -0.00135 0.00400 -0.00217 0.00065 0.00037 -0.00062 -0.00089 -0.00105 -0.00131 0.00018 -0.00008 0.00047 0.00057 0.00074 0.00084 0.00041 0.00005 0.00068 0.00031 0.00013 -0.00017 0.00002 -0.00028 -0.00057 -0.00027 -0.00020 0.00010 2.38464 2.81040 2.66473 2.69960 2.92927 2.09524 2.08615 2.91854 2.08265 2.08632 2.89987 2.09191 2.08123 2.69215 2.69022 2.66412 2.06203 2.66616 2.06730 2.67264 2.07092 2.66894 2.07089 2.06960 1.95375 2.11405 2.21224 1.81856 1.92305 1.92632 1.95194 1.95594 1.88790 1.81370 1.95029 1.91511 1.97905 1.91976 1.88524 1.82588 1.95837 1.99546 1.88824 1.91886 1.87460 2.20961 2.19132 1.88205 2.12054 2.08539 2.07724 2.09068 2.08295 2.10950 2.10168 2.10680 2.07465 2.11547 2.07445 2.09326 2.10474 2.08136 2.09708 2.07653 2.10416 2.10249 0.29139 -1.80507 2.39424 -2.92993 1.25680 -0.82707 3.12060 -0.00004 0.06419 -3.05645 3.03032 -0.10595 -0.20360 2.94332 -0.45422 -2.59447 1.59805 1.62267 -0.51758 -2.60824 -2.53708 1.60585 -0.48481 0.45599 -1.58703 2.55588 2.57717 0.53416 -1.60612 -1.59306 2.64711 0.50683 2.86928 -0.29299 -1.32321 1.79771 0.71903 -2.44324 -3.13080 0.02179 0.00550 -3.12510 3.12911 -0.02451 -0.00729 3.12227 0.00046 3.14042 3.13088 -0.01234 0.00312 3.14128 -3.12666 0.01151 -0.00467 3.13942 3.13857 -0.00053 0.00287 -3.14122 -3.13527 0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000608 0.000121 0.006135 0.002160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.035333e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 6 3 6 7 4 13 14 5 15 16 6 17 18 8 9 10 19 11 20 12 21 12 22 23 1.2616 1.487 1.4101 1.4287 1.5501 1.1086 1.1039 1.5444 1.1021 1.104 1.5345 1.1069 1.1013 1.4244 1.4235 1.4099 1.0912 1.4109 1.0939 1.4143 1.0958 1.4123 1.0958 1.0952 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 6 2 2 2 4 4 13 3 3 3 5 5 15 4 4 4 6 6 17 1 1 2 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 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 6 7 7 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 2 5 5 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 111.9361 121.1781 126.7074 104.1857 110.1843 110.3601 111.8256 112.0771 108.1882 103.9261 111.7823 109.7303 113.384 109.9774 107.9917 104.6108 112.1836 114.2999 108.1751 109.9933 107.4284 126.5956 125.5503 107.8483 121.4304 119.5443 119.0249 119.7969 119.3934 120.8065 120.4152 120.7238 118.8576 121.1866 118.887 119.9264 120.5826 119.2754 120.1418 118.9922 120.5513 120.4563 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 2 2 9 9 2 2 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 13 14 4 13 14 1 5 1 5 8 9 8 9 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 16.8016 -103.2971 137.2868 -167.7415 72.1598 -47.2564 179.0167 -0.1413 3.8658 -175.2922 173.7153 -6.0522 -11.5432 168.6893 -26.058 -148.7034 91.515 92.9287 -29.7167 -149.4983 -145.3841 91.9705 -27.8111 26.0796 -90.9474 146.4365 147.6636 30.6366 -91.9795 -91.3219 151.6511 29.035 164.1559 -16.6749 -76.0908 103.0784 40.9682 -139.8627 -179.4185 1.2274 0.3502 -179.0039 179.3452 -1.3292 -0.428 178.8976 -0.0005 179.9001 179.3442 -0.7552 0.1549 179.9795 -179.1831 0.6415 -0.2748 179.8851 179.8257 -0.0145 0.1968 -179.9629 -179.6263 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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:12,10,11,4,8,9,5,3,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387063 0.000000 3.551274 1.450190 0.000000 3.533564 2.336946 1.514503 0.000000 2.401779 2.352026 2.378016 1.515579 0.000000 1.222373 1.408493 2.356075 2.375448 1.511990 0.000000 3.054874 1.426355 2.519073 3.696856 3.744817 2.532908 0.000000 2.911669 2.448618 3.788275 4.757225 4.432505 2.971360 1.397841 0.000000 4.436953 2.448304 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0.85924 0.97120 0.83742 1.32329 1.06463 1.02324 0.42548 0.20643 0.36976 1.15915 0.83102 0.82091 0.71379 0.96922 0.96843 1.16155 0.11324 0.06439 0.42523 1.17423 0.81425 0.73520 0.61498 0.87885 0.83509 0.96028 0.06747 0.08737 0.22852 1.17420 0.81424 0.72364 0.61420 0.88067 0.88872 0.92931 0.10773 0.10287 0.22397 1.17418 0.81417 0.72642 0.63053 0.90052 0.88121 0.93589 0.15861 0.07093 0.24652 1.17450 0.81408 0.79110 0.23075 0.89708 0.86851 0.74314 0.09351 0.07444 0.15867 1.17435 0.81407 0.76778 0.25976 0.81484 0.96612 0.81733 -0.09929 -0.17968 0.20063 1.17429 0.81406 0.75114 0.53777 0.93921 0.94686 0.76766 0.03514 0.15449 0.23321 1.17428 0.81408 0.74847 0.52090 0.93167 0.92966 0.79584 0.04391 0.15590 0.26258 1.17439 0.81408 0.75588 0.52343 0.92968 0.94239 0.75057 0.00602 0.10280 0.24482 1.17438 0.81409 0.75466 0.52039 0.92673 0.94061 0.75794 0.03475 0.08322 0.24313 1.17436 0.81414 0.75476 0.51196 0.94436 0.91849 0.76764 0.15383 -0.03791 0.24566 0.51912 0.24373 0.52038 0.24697 0.51718 0.24727 0.51704 0.24693 0.51327 0.23853 0.51390 0.22753 0.51127 0.18059 0.52167 0.24147 0.52030 0.24599 0.52063 0.24917 0.52067 0.24749 0.8516 -3.8119 -0.2103 3.9115 -60.4180 -71.4031 -72.6457 -6.8135 -0.4486 0.0901 7.7376 -3.2475 -4.4901 -6.8135 -0.4486 0.0901 -10.0522 -12.8865 -0.4242 -22.9724 -5.5325 0.0513 10.7195 2.9738 0.1910 0.0984 -2005.0584 -665.9309 -99.6545 4.1935 -1.2127 -22.6318 0.0110 -0.6484 -0.6099 -460.4963 -397.3611 -131.6337 4.6079 -0.8711 4.5144 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:12,10,11,4,8,9,5,3,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387683 0.000000 3.620565 1.487034 0.000000 3.647090 2.396648 1.550116 0.000000 2.489515 2.381056 2.437261 1.544369 0.000000 1.261615 1.410058 2.401281 2.436282 1.534529 0.000000 3.019932 1.428679 2.540097 3.759900 3.775824 2.537255 0.000000 2.896087 2.488449 3.849801 4.850545 4.511304 3.024678 1.424395 0.000000 4.420267 2.464328 2.903638 4.394444 4.795254 3.794475 1.423452 2.454103 0.000000 4.236932 3.768632 4.989580 6.142407 5.905384 4.430456 2.452028 1.409855 2.815725 0.000000 5.391151 3.758748 4.312811 5.795927 6.127506 4.988498 2.459790 2.829026 1.410950 2.435357 0.000000 5.329827 4.278619 5.192183 6.554612 6.607364 5.257338 2.850154 2.460275 2.452131 1.414293 1.412276 0.000000 4.189945 2.139632 1.108645 2.215805 2.985165 3.026875 2.933491 4.279761 3.001386 5.306207 4.355132 5.354152 0.000000 4.394393 2.138249 1.103899 2.215346 3.358193 3.243584 2.768370 4.111654 2.751710 5.077204 4.069070 5.076485 1.792122 0.000000 4.564248 3.323536 2.210275 1.102080 2.225014 3.373126 4.642453 5.810850 5.100265 7.071439 6.508630 7.384860 2.428972 2.793129 0.000000 4.043415 2.910159 2.185659 1.103990 2.183774 2.946583 4.164657 5.175161 4.790869 6.437332 6.138694 6.862040 3.071524 2.389724 1.784655 0.000000 2.910337 2.981865 2.969709 2.213860 1.106891 2.153978 4.293919 5.014638 5.247806 6.374668 6.562434 7.056761 3.134034 4.015063 2.459315 3.077674 0.000000 2.741238 3.238421 3.377559 2.235576 1.101314 2.173322 4.576930 5.126656 5.689339 6.534264 6.984721 7.357840 4.037802 4.155244 2.833730 2.429476 1.779982 0.000000 2.160019 2.718320 4.196921 4.888321 4.237713 2.707365 2.178346 1.091161 3.441645 2.180380 3.920126 3.450442 4.721228 4.616582 5.889126 5.182197 4.737464 4.674750 0.000000 4.961466 2.703895 2.537117 4.079083 4.783276 4.100974 2.194050 3.453218 1.093889 3.909344 2.162681 3.433288 2.434372 2.212394 4.601791 4.505048 5.189683 5.737353 4.356513 0.000000 4.641627 4.648385 5.961942 7.007975 6.610247 5.087385 3.439077 2.163599 3.911509 1.095812 3.431161 2.178848 6.312917 6.092519 7.971897 7.269671 7.065721 7.134370 2.498181 5.005143 0.000000 6.429049 4.631377 4.928043 6.456981 6.958125 5.934805 3.447109 3.924794 2.168807 3.432915 1.095811 2.179344 4.840284 4.544423 7.061788 6.790717 7.362070 7.855657 5.015867 2.474782 4.343550 0.000000 6.334902 5.373785 6.258135 7.639521 7.698955 6.332748 3.945335 3.451803 3.445410 2.185019 2.182187 1.095184 6.380236 6.087152 8.457993 7.926847 8.134601 8.438335 4.355317 4.335569 2.517682 2.517661 0.000000 2.1203017 0.6257609 0.4910411 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4247 LenP2D= 14989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.38D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.711727828664 -516.672107554683 0.039620273981 -516.877049615032 -0.204942060349 -516.905523251055 -0.028473636023 -516.960974681249 -0.055451430194 -516.963775417167 -0.002800735918 -516.963992022328 -0.000216605161 -516.964046981959 -0.000054959631 -516.964048678115 -0.000001696156 -516.964119936143 -0.000071258028 -516.964120105183 -0.000000169040 -516.964120093902 0.000000011281 -516.964120124355 -0.000000030452 -516.964120129342 -0.000000004987 -516.964120129451 -0.000000000109 -516.964120129470 -0.000000000019 -516.964120129470 0.000000000000 -516.964120129 17 5.151382084093e+02 -2.542427225744e+03 8.409998890260e+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= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.35027262e-01 -1.49972132e+00 -8.27541767e-02 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 -0.021262640 0.054010523 0.003768931 -0.013587495 0.016334997 0.006279826 -0.001271191 -0.014636322 -0.000114544 0.014375747 -0.007472705 0.002619984 0.008159498 -0.004359454 0.005857326 0.014332403 -0.036362275 -0.006177371 0.025022643 0.002082536 -0.000522736 -0.007667004 0.021629798 0.000607408 -0.002730177 -0.015990495 -0.001299630 -0.002481121 0.001333455 0.000126873 -0.004425847 -0.004123937 -0.000050629 -0.017467300 0.000118886 0.000429991 -0.000939150 -0.008312274 -0.006869624 -0.006275875 -0.005051328 0.000291010 0.002853823 -0.005271341 -0.001953675 0.000398044 -0.001281572 0.004850075 0.003892590 0.003009885 -0.006461696 0.003239381 0.006934455 -0.001172116 0.011249081 0.000993389 0.000089458 0.005803662 -0.003977175 -0.000374575 -0.001598999 0.005973598 0.000101736 -0.002776620 -0.005669907 -0.000082890 -0.006843451 0.000087260 0.000056868 0.054010523 0.011094423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -516.974736340058 -516.974821929604 -0.000085589547 -516.974818148940 0.000003780664 -516.974822712731 -0.000004563791 -516.974907398836 -0.000084686105 -516.974907270300 0.000000128536 -516.974907576935 -0.000000306636 -516.974907625564 -0.000000048629 -516.974907654760 -0.000000029195 -516.974907655499 -0.000000000739 -516.974907655525 -0.000000000025 -516.974907655526 -0.000000000002 -516.974907656 12 5.143699306598e+02 -2.524585561396e+03 8.325751562966e+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= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738977 -14.047855 -10.002790 -9.952412 -9.950788 -9.919369 -9.913712 -9.907517 -9.906934 -9.902974 -9.901064 -9.895966 -0.952653 -0.879526 -0.776922 -0.733430 -0.677454 -0.665279 -0.658633 -0.574205 -0.568696 -0.533485 -0.501995 -0.465281 -0.454497 -0.437622 -0.413288 -0.399968 -0.388700 -0.380233 -0.371721 -0.368998 -0.362988 -0.342825 -0.330159 -0.322163 -0.314863 -0.301072 -0.298529 -0.259961 -0.224512 -0.202869 -0.192611 -0.049795 -0.035613 -0.001911 0.065016 0.068525 0.083683 0.106744 0.110450 0.115543 0.128956 0.133466 0.141842 0.146007 0.153361 0.165145 0.178441 0.184213 0.201395 0.203001 0.211516 0.218504 0.229381 0.247169 0.251640 0.260967 0.273737 0.287321 0.294208 0.301980 0.305529 0.316991 0.326761 0.334289 0.358539 0.361376 0.365425 0.371194 0.375809 0.385576 0.392326 0.403349 0.406596 0.421192 0.428820 0.437109 0.439760 0.462704 0.483615 0.485913 0.499085 0.526009 0.535734 0.570763 0.621367 0.626305 0.634886 0.651842 0.665646 0.700953 0.717200 0.770926 0.793451 0.823726 0.871552 0.891758 0.911440 0.923219 0.944465 0.954501 0.975485 0.987670 1.020141 1.027830 1.045951 1.069420 1.086726 1.106192 1.150727 1.175220 1.210390 1.241283 1.304390 1.361643 1.395077 1.486813 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2.586927 2.155941 2.513652 2.643392 2.217043 1.967584 2.060110 2.402668 2.865008 2.292323 2.568499 2.601124 2.945529 2.961927 2.916052 3.017738 2.999823 2.940453 2.866055 2.856289 2.735250 2.981058 2.612589 2.979407 2.837358 2.613176 2.547673 2.766095 2.608103 2.717396 2.770224 2.845245 2.775144 2.996594 3.997107 5.080494 57.409449 57.407204 57.411245 57.406330 57.408305 57.396504 57.391697 57.374238 57.396607 57.381408 80.071932 105.844662 5.143699306598D+02 PT773.700S 2017-06-13T11:15:44.000+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 -0.213137 -0.226920 -0.396235 -0.459551 -0.538967 0.154228 0.464083 -0.353842 -0.377311 -0.244061 -0.249896 -0.247285 0.237151 0.232656 0.235544 0.236024 0.248203 0.258571 0.308145 0.236856 0.233711 0.230199 0.231836 0.00000 -9.91937 -9.91371 -9.90752 -9.90693 -9.90297 -9.90106 -9.89597 -0.95265 -0.87953 -0.77692 -0.73343 -0.67745 -0.66528 -0.65863 -0.57420 -0.56870 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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 0.85919 0.97315 0.85839 1.30987 1.04343 1.02787 0.43265 0.22824 0.38355 1.15920 0.83100 0.82222 0.72534 0.96555 0.95869 1.15377 0.11365 0.07286 0.43213 1.17432 0.81425 0.73348 0.64236 0.86663 0.81061 0.95555 0.08465 0.08498 0.22093 1.17426 0.81426 0.72246 0.63812 0.86434 0.87635 0.92839 0.10725 0.10514 0.22399 1.17424 0.81420 0.72438 0.65475 0.88778 0.87056 0.92939 0.15491 0.08263 0.23184 1.17458 0.81410 0.79185 0.25513 0.88681 0.85153 0.73199 0.08946 0.06677 0.16785 1.17439 0.81411 0.76548 0.30586 0.80591 0.95487 0.81044 -0.10289 -0.16160 0.20238 1.17435 0.81408 0.75183 0.55614 0.93015 0.93343 0.76044 0.03884 0.14984 0.23613 1.17433 0.81411 0.74822 0.54191 0.92279 0.91632 0.79122 0.02233 0.15881 0.27142 1.17442 0.81412 0.75564 0.53422 0.91969 0.93291 0.74953 0.00230 0.09545 0.24730 1.17441 0.81412 0.75403 0.53416 0.91741 0.93116 0.75637 0.03269 0.07753 0.24421 1.17440 0.81418 0.75400 0.52900 0.93682 0.90596 0.76577 0.14753 -0.02596 0.24728 0.51386 0.25336 0.51515 0.24427 0.51345 0.25492 0.51409 0.24907 0.50781 0.24721 0.50963 0.23384 0.50567 0.18844 0.51907 0.24145 0.51590 0.25766 0.51642 0.26014 0.51590 0.25604 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 -0.248861 -0.234411 -0.387787 -0.454559 -0.524682 0.169939 0.431039 -0.345221 -0.361470 -0.225568 -0.236086 -0.248985 0.232780 0.240585 0.231626 0.236834 0.244974 0.256532 0.305886 0.239478 0.226446 0.223447 0.228067 0.00000 4.42831032e-01 -1.59583511e+00 5.41410650e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1256 -4.0562 0.1376 4.2117 -59.4455 -71.7071 -73.1438 -6.8867 0.0332 1.6279 8.6533 -3.6083 -5.0450 -6.8867 0.0332 1.6279 -6.9501 -16.2987 3.3207 -21.0938 -5.5911 0.9491 11.2510 1.8450 3.1203 -0.4344 -2030.8080 -686.1034 -105.4607 11.0876 0.0126 -20.0985 13.3593 0.6063 -0.5969 -468.5824 -407.5385 -134.5267 11.8749 3.0849 5.4536 0 -516.9749077 8.11E-9 1.786E-4 6.433503,-2.6826491,-3.7508539,-5.1201239,0.0247001,1.2103205 C01 [X(C10H11N1O1)] 0.442831 -1.5958351 0.0541411 @ -0.000027452 0.000496084 -0.000308348 -0.000145894 -0.000062810 -0.000150336 -0.000014047 0.000018817 -0.000018820 0.000071297 -0.000007912 0.000081088 0.000000692 -0.000243382 -0.000218443 0.000242324 -0.000291931 0.000809204 0.000341256 0.000144760 -0.000106440 -0.000514560 0.000396531 0.000012201 -0.000126478 -0.000167750 0.000035288 0.000066878 -0.000305125 0.000002922 0.000137178 0.000074727 0.000035918 -0.000149415 0.000098863 -0.000016156 -0.000070905 -0.000088992 -0.000055071 0.000023540 -0.000046003 0.000000817 -0.000065450 -0.000035907 -0.000070724 -0.000028978 -0.000005085 0.000056439 0.000114095 0.000050646 -0.000048824 -0.000073726 0.000118938 -0.000000497 0.000107624 -0.000106533 0.000050770 0.000070105 -0.000050343 -0.000052719 0.000031408 0.000085750 -0.000016389 0.000021888 -0.000070113 -0.000015426 -0.000011382 -0.000003231 -0.000006454 150.11309999999997 AuxInfo=1/0/N:12,10,11,4,8,9,5,3,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000078375 EM64L-G09RevD.01 13-Jun-2017 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:12,10,11,4,8,9,5,3,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18350.inp" -scrdir="/scratch/" chk=000078375-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078375 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| 0.000845 0.000183 0.034184 0.009920 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.182154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.6655540063 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:12,10,11,4,8,9,5,3,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387683 0.000000 3.620565 1.487034 0.000000 3.647091 2.396648 1.550116 0.000000 2.489515 2.381056 2.437260 1.544369 0.000000 1.261616 1.410057 2.401280 2.436282 1.534529 0.000000 3.019932 1.428678 2.540096 3.759900 3.775823 2.537254 0.000000 2.896087 2.488449 3.849801 4.850545 4.511303 3.024678 1.424396 0.000000 4.420268 2.464328 2.903638 4.394444 4.795253 3.794475 1.423451 2.454103 0.000000 4.236932 3.768632 4.989580 6.142407 5.905383 4.430456 2.452028 1.409855 2.815725 0.000000 5.391151 3.758749 4.312811 5.795927 6.127505 4.988498 2.459790 2.829026 1.410950 2.435356 0.000000 5.329828 4.278619 5.192184 6.554612 6.607363 5.257338 2.850154 2.460276 2.452131 1.414294 1.412275 0.000000 4.189946 2.139632 1.108645 2.215805 2.985165 3.026875 2.933491 4.279762 3.001386 5.306206 4.355133 5.354152 0.000000 4.394393 2.138249 1.103900 2.215346 3.358193 3.243584 2.768370 4.111654 2.751709 5.077204 4.069071 5.076485 1.792122 0.000000 4.564248 3.323536 2.210275 1.102080 2.225014 3.373126 4.642452 5.810850 5.100264 7.071438 6.508630 7.384860 2.428972 2.793129 0.000000 4.043416 2.910159 2.185659 1.103990 2.183774 2.946583 4.164657 5.175161 4.790868 6.437332 6.138694 6.862040 3.071524 2.389723 1.784655 0.000000 2.910337 2.981865 2.969709 2.213861 1.106891 2.153979 4.293919 5.014638 5.247806 6.374668 6.562435 7.056761 3.134035 4.015063 2.459315 3.077674 0.000000 2.741238 3.238421 3.377559 2.235576 1.101314 2.173321 4.576930 5.126655 5.689338 6.534263 6.984721 7.357840 4.037802 4.155244 2.833730 2.429476 1.779982 0.000000 2.160020 2.718320 4.196921 4.888322 4.237713 2.707366 2.178347 1.091161 3.441645 2.180379 3.920126 3.450442 4.721228 4.616582 5.889126 5.182198 4.737464 4.674751 0.000000 4.961466 2.703895 2.537118 4.079083 4.783276 4.100973 2.194049 3.453218 1.093888 3.909344 2.162681 3.433287 2.434372 2.212394 4.601791 4.505048 5.189684 5.737353 4.356513 0.000000 4.641627 4.648385 5.961942 7.007975 6.610246 5.087385 3.439077 2.163599 3.911508 1.095811 3.431161 2.178848 6.312917 6.092519 7.971897 7.269672 7.065721 7.134370 2.498181 5.005142 0.000000 6.429050 4.631377 4.928044 6.456981 6.958125 5.934805 3.447110 3.924795 2.168807 3.432915 1.095812 2.179344 4.840285 4.544423 7.061788 6.790718 7.362070 7.855657 5.015867 2.474782 4.343550 0.000000 6.334902 5.373784 6.258135 7.639521 7.698954 6.332748 3.945335 3.451804 3.445410 2.185019 2.182186 1.095184 6.380236 6.087152 8.457993 7.926846 8.134601 8.438335 4.355316 4.335568 2.517681 2.517662 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:12,10,11,4,8,9,5,3,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1203015 0.6257609 0.4910411 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= 4247 LenP2D= 14989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 8.38D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.734212180807 -516.648849520874 0.085362659933 -516.890517881455 -0.241668360581 -516.921596215774 -0.031078334319 -516.969700067478 -0.048103851704 -516.974468744195 -0.004768676717 -516.974778425208 -0.000309681014 -516.974841201669 -0.000062776460 -516.974843567504 -0.000002365835 -516.974909663673 -0.000066096169 -516.974909769021 -0.000000105347 -516.974909782917 -0.000000013897 -516.974909860731 -0.000000077813 -516.974909875173 -0.000000014442 -516.974909875384 -0.000000000211 -516.974909875409 -0.000000000025 -516.974909875419 -0.000000000011 -516.974909875 17 5.143699034787e+02 -2.524585484742e+03 8.325751173814e+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= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.06D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 7.54D+01 1.78D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 3.56D-01 7.23D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.59D-04 1.21D-03. 43 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.28D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 2.45D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 6.29D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.979 3.682 119.172 -1.454 3.191 59.359 278.134 18.359 256.776 -3.706 9.889 93.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT786.900S 2017-06-13T11:19:14.000+02:00 -18.73898 -14.04786 -10.00279 -9.95241 -9.95079 -9.91937 -9.91371 -9.90752 -9.90693 -9.90297 -9.90106 -9.89597 -0.95265 -0.87953 -0.77692 -0.73343 -0.67745 -0.66528 -0.65863 -0.57420 -0.56870 -0.53349 -0.50199 -0.46528 -0.45450 -0.43762 -0.41329 -0.39997 -0.38870 -0.38023 -0.37172 -0.36900 -0.36299 -0.34283 -0.33016 -0.32216 -0.31486 -0.30107 -0.29853 -0.25996 -0.22451 -0.20287 -0.19261 -0.04979 -0.03561 -0.00191 0.06501 0.06853 0.08369 0.10674 0.11045 0.11554 0.12895 0.13347 0.14184 0.14601 0.15336 0.16515 0.17844 0.18421 0.20139 0.20300 0.21152 0.21850 0.22938 0.24717 0.25164 0.26097 0.27374 0.28732 0.29421 0.30198 0.30552 0.31699 0.32676 0.33429 0.35854 0.36137 0.36543 0.37119 0.37581 0.38559 0.39232 0.40335 0.40661 0.42121 0.42882 0.43711 0.43976 0.46271 0.48362 0.48591 0.49908 0.52601 0.53574 0.57076 0.62137 0.62631 0.63488 0.65185 0.66564 0.70095 0.71720 0.77092 0.79345 0.82373 0.87155 0.89175 0.91144 0.92321 0.94446 0.95450 0.97548 0.98766 1.02014 1.02783 1.04595 1.06941 1.08672 1.10619 1.15073 1.17522 1.21039 1.24128 1.30439 1.36164 1.39508 1.48682 1.50830 1.69956 22.29330 22.42666 22.52334 22.56021 22.56092 22.59622 22.63734 22.65251 22.68808 22.77577 31.52395 41.55904 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 -0.248863 -0.234453 -0.387775 -0.454617 -0.524625 0.169950 0.431057 -0.345197 -0.361502 -0.225579 -0.236082 -0.248976 0.232785 0.240589 0.231632 0.236846 0.244958 0.256522 0.305878 0.239492 0.226449 0.223447 0.228063 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 -0.248863 -0.234453 0.085599 0.013861 -0.023145 0.169950 0.431057 -0.039319 -0.122010 0.000871 -0.012635 -0.020913 0.00000 4.78106590e-01 -1.58604675e+00 4.00631516e-02 1.64979440e+02 3.68187452e+00 1.19172144e+02 -1.45394943e+00 3.19081069e+00 5.93589959e+01 -20.2102 -14.4615 -6.9123 0.0010 0.0012 0.0012 52.0021 85.7026 145.5961 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 51.7922 85.5896 145.5881 178.5088 196.5397 293.0441 321.9861 362.3234 408.8488 502.4737 524.2776 557.2342 613.2723 627.2932 649.4583 696.3824 712.2046 766.9991 837.3121 841.3592 896.9154 914.0158 920.3001 951.2154 973.3086 984.2582 999.5251 1026.1285 1040.1744 1071.4016 1084.1518 1113.6388 1159.4066 1173.9696 1195.9417 1201.0028 1212.5077 1228.5749 1282.1370 1303.4293 1321.2717 1333.1182 1367.8802 1387.0549 1446.8819 1453.5861 1477.7008 1489.1270 1495.9635 1586.1867 1613.3634 1632.1840 2973.3269 3007.2312 3022.9072 3050.7467 3087.3604 3099.8002 3127.2979 3138.0917 3155.6165 3167.8773 3192.6489 4.2067 3.3188 2.5542 3.1147 2.8135 4.0796 6.5979 5.5441 2.9385 2.9258 4.6658 2.8280 5.9339 3.4566 6.5433 1.9436 3.4224 1.7597 1.4266 1.5518 1.4872 1.5718 3.6465 2.3527 1.3525 5.9350 1.3117 2.3045 2.0314 1.7873 1.7878 2.9456 1.2846 1.0514 1.3867 1.4004 2.4842 1.2259 1.3364 2.4338 1.3501 1.3554 2.4757 4.6641 2.3844 1.0915 1.1027 2.0456 1.1717 6.2467 5.9793 10.6985 1.0643 1.0661 1.0652 1.0972 1.0990 1.1019 1.0849 1.0898 1.0938 1.0990 1.0950 0.0066 0.0143 0.0319 0.0585 0.0640 0.2064 0.4030 0.4288 0.2894 0.4352 0.7556 0.5174 1.3149 0.8014 1.6261 0.5553 1.0228 0.6099 0.5893 0.6472 0.7049 0.7737 1.8196 1.2542 0.7549 3.3876 0.7721 1.4296 1.2949 1.2088 1.2381 2.1523 1.0174 0.8538 1.1686 1.1901 2.1518 1.0902 1.2944 2.4362 1.3887 1.4193 2.7293 5.2869 2.9410 1.3588 1.4187 2.6727 1.5450 9.2599 9.1699 16.7924 5.5436 5.6806 5.7352 6.0164 6.1722 6.2381 6.2511 6.3233 6.4176 6.4979 6.5762 3.0677 0.7446 1.7228 3.2253 2.5871 1.3068 2.1231 1.7452 0.1040 8.4390 6.9394 4.6558 1.9921 4.8891 5.8762 43.4809 2.4019 76.8201 5.1900 12.3967 2.0353 7.5904 3.0719 5.7883 0.4484 0.4500 2.4534 1.1772 25.0487 4.7915 1.0955 26.3296 5.6326 0.8651 11.1176 33.4890 63.8803 6.8338 4.4972 153.2784 2.7977 1.4191 123.2417 14.3590 7.0727 12.4603 31.0214 129.1650 3.4741 0.9348 88.5258 243.3522 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