Gaussian 09 GINC-KIMIK2074 CBGUSER 000258769 EM64L-G09RevD.01 21-Feb-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 168.10849999999994 0 1 AuxInfo=1/0/N:8,13,11,12,6,9,5,7,10,4,3,1,2/CRV:2.3,3.3,4.3,8.3,9.3,10.2/rA:27OONN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s3;s1s6;s2s7;s10;s4;s11s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21899.inp" -scrdir="/scratch/" chk=000258769.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258769 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 9 26 10 27 5 6 8 7 12 7 14 15 9 16 17 10 18 19 20 21 22 11 13 23 13 24 25 1.4323 0.9904 1.3742 0.9903 1.4988 1.4962 1.4908 1.3501 1.3638 1.5126 1.1181 1.1132 1.5407 1.1111 1.1115 1.4281 1.1016 1.1066 1.099 1.1047 1.1056 1.3965 1.4007 1.0864 1.3996 1.0952 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 10 5 5 6 7 3 3 3 7 7 14 3 3 3 9 9 16 4 4 5 3 3 3 18 18 19 1 1 1 6 6 21 2 2 7 10 10 13 4 4 13 11 11 12 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 27 6 8 8 12 7 14 15 14 15 15 9 16 17 16 17 17 5 10 10 18 19 20 19 20 20 6 21 22 21 22 22 7 11 11 13 23 23 13 24 24 12 25 25 109.8735 111.5041 111.6997 111.0955 111.6974 119.2183 106.7482 111.5045 113.2876 109.6462 109.3208 106.3182 109.2159 109.0614 113.6431 108.8911 109.2747 106.6404 117.8753 120.4116 121.7121 108.7662 108.6097 115.0766 107.0881 108.6347 108.3819 110.5641 109.9179 103.2221 111.7997 110.8142 110.1984 116.3855 123.1787 120.4263 118.1162 121.3194 120.5643 122.7445 115.6145 121.6409 119.0751 120.2803 120.6445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 12 12 7 7 3 3 14 14 15 15 3 3 3 16 16 16 17 17 17 4 4 5 5 2 2 7 7 10 10 23 23 4 4 24 24 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 10 10 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 6 21 22 7 11 7 14 15 7 14 15 9 16 17 9 16 17 18 19 20 18 19 20 5 10 13 24 4 10 4 10 4 10 1 21 22 1 21 22 1 21 22 2 11 2 11 13 23 13 23 12 25 12 25 11 25 11 25 -84.2344 39.6701 157.2106 179.794 0.9097 127.2232 7.4914 -112.4001 -107.3261 132.9421 13.0506 -79.3048 161.8008 42.9845 155.5777 36.6834 -82.133 170.0533 53.8301 -67.8342 -64.4946 179.2821 57.6179 178.817 -0.8287 0.0754 -179.8659 -95.6215 84.0193 25.3027 -155.0565 141.49 -38.8692 87.3373 -35.478 -158.8364 -153.6624 83.5222 -39.8361 -37.5389 -160.3543 76.2874 -177.9456 0.9716 2.4226 -178.6603 178.5096 -1.6275 -0.3313 179.5315 -0.3996 179.7196 179.7364 -0.1444 0.5551 -179.5645 -179.5071 0.3732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5372 LenP2D= 18413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.55D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00390 0.00466 0.00842 0.01284 0.01391 0.01682 0.01907 0.01989 0.02018 0.02089 0.02107 0.02127 0.02190 0.02254 0.03174 0.04900 0.05319 0.05543 0.05992 0.06591 0.06825 0.07170 0.07423 0.09578 0.09712 0.11360 0.13126 0.13650 0.14513 0.15839 0.15953 0.15978 0.15997 0.16006 0.16067 0.16257 0.18626 0.19878 0.21055 0.21982 0.22689 0.23104 0.24530 0.25188 0.27028 0.28727 0.29486 0.31250 0.32091 0.32274 0.32433 0.32493 0.32787 0.32942 0.33069 0.33258 0.33503 0.33569 0.34218 0.34582 0.35042 0.35194 0.37308 0.40015 0.42908 0.44034 0.45347 0.46338 0.48958 0.49427 0.50784 0.52179 0.59669 0.96802 RFO step: Lambda=-3.40729934D-08. 1 2 0.00049303 0.00000011 0.00000027 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.75371 1.93163 2.65313 1.87061 2.81190 2.79890 2.78597 2.57953 2.57427 2.88076 2.09059 2.08984 2.92294 2.09465 2.11374 2.69100 2.08880 2.08630 2.11554 2.10157 2.09181 2.67042 2.66961 2.07439 2.66572 2.06759 2.06720 1.90977 1.94093 2.00962 1.98855 2.00516 2.10555 1.94038 1.91380 1.92618 1.88547 1.90420 1.89273 1.99123 1.87451 1.95266 1.87904 1.88960 1.87181 2.04868 2.09376 2.14034 1.91525 1.91275 1.98419 1.88476 1.88325 1.88082 1.99067 1.94810 1.84932 1.89075 1.88875 1.89302 2.04640 2.14439 2.09239 2.07525 2.10623 2.10170 2.12925 2.03132 2.12261 2.07014 2.10922 2.10383 -1.37302 0.77705 2.83443 3.12020 -0.02050 1.99916 -0.08464 -2.16857 -1.91381 2.28558 0.20165 -1.26628 2.93586 0.88630 2.65407 0.57303 -1.47653 2.93741 0.87056 -1.23514 -0.97354 -3.04039 1.13710 3.10660 -0.00512 0.00923 -3.13719 -1.44429 1.66657 0.65633 -2.51598 2.71060 -0.46172 1.21727 -0.96362 -3.01271 -2.98744 1.11485 -0.93424 -0.96909 3.13320 1.08411 3.13953 -0.00293 0.02943 -3.11303 -3.13562 0.00532 0.00689 -3.13535 -0.00304 3.13991 3.13920 -0.00104 -0.00502 3.13523 -3.14154 -0.00129 0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00014 -0.00014 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00007 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 0.00003 -0.00007 0.00004 0.00001 0.00001 0.00004 -0.00007 0.00003 -0.00009 0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00006 -0.00006 0.00005 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00022 -0.00016 -0.00019 0.00012 0.00014 -0.00049 -0.00054 -0.00053 -0.00057 -0.00063 -0.00062 0.00033 0.00047 0.00048 0.00043 0.00056 0.00057 0.00032 0.00032 0.00029 0.00024 0.00025 0.00021 0.00009 -0.00008 0.00003 0.00009 -0.00082 -0.00064 -0.00076 -0.00059 -0.00072 -0.00055 0.00052 0.00053 0.00046 0.00040 0.00040 0.00034 0.00040 0.00041 0.00034 0.00007 0.00005 -0.00011 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00006 0.00000 -0.00007 -0.00001 0.00004 -0.00002 -0.00003 -0.00009 0.00010 -0.00002 0.00003 0.00000 -0.00013 -0.00019 -0.00013 0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00005 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00006 -0.00003 0.00008 0.00009 0.00001 0.00004 -0.00009 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00006 -0.00009 -0.00006 0.00004 -0.00005 0.00001 -0.00001 0.00004 0.00005 0.00002 -0.00003 -0.00007 -0.00009 -0.00003 -0.00003 0.00009 0.00000 0.00006 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00003 0.00007 -0.00005 0.00012 0.00034 0.00038 0.00041 0.00054 0.00059 0.00061 -0.00021 -0.00032 -0.00029 -0.00041 -0.00052 -0.00049 0.00014 0.00010 0.00014 0.00029 0.00025 0.00028 0.00008 0.00019 -0.00018 0.00018 0.00017 0.00006 0.00008 -0.00003 0.00010 -0.00001 -0.00007 -0.00004 -0.00016 0.00003 0.00006 -0.00006 -0.00006 -0.00002 -0.00015 0.00001 -0.00015 0.00013 -0.00004 -0.00007 -0.00012 0.00011 0.00006 -0.00010 -0.00018 -0.00004 -0.00012 0.00013 0.00021 -0.00025 -0.00017 0.00024 -0.00016 0.00006 0.00000 -0.00008 -0.00020 -0.00012 0.00007 0.00001 0.00004 -0.00002 0.00002 -0.00012 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00007 -0.00003 0.00003 0.00008 -0.00003 0.00002 -0.00006 -0.00005 0.00003 0.00003 0.00002 0.00007 -0.00004 0.00006 -0.00003 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00003 -0.00004 -0.00003 -0.00004 -0.00009 -0.00009 0.00015 -0.00001 0.00010 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00004 -0.00003 -0.00022 -0.00013 -0.00012 0.00006 0.00026 -0.00014 -0.00016 -0.00012 -0.00003 -0.00004 0.00000 0.00012 0.00014 0.00018 0.00002 0.00004 0.00008 0.00046 0.00042 0.00042 0.00053 0.00049 0.00049 0.00017 0.00011 -0.00015 0.00027 -0.00064 -0.00058 -0.00068 -0.00062 -0.00062 -0.00056 0.00045 0.00049 0.00030 0.00042 0.00046 0.00027 0.00034 0.00038 0.00020 0.00009 -0.00010 0.00002 -0.00016 -0.00007 -0.00012 0.00012 0.00008 -0.00016 -0.00017 -0.00011 -0.00013 0.00017 0.00019 -0.00027 -0.00025 2.75396 1.93147 2.65320 1.87061 2.81181 2.79870 2.78584 2.57960 2.57429 2.88081 2.09058 2.08986 2.92282 2.09468 2.11376 2.69096 2.08880 2.08630 2.11556 2.10154 2.09178 2.67044 2.66960 2.07439 2.66572 2.06760 2.06720 1.90969 1.94086 2.00959 1.98858 2.00524 2.10553 1.94040 1.91374 1.92613 1.88550 1.90424 1.89275 1.99129 1.87447 1.95272 1.87901 1.88957 1.87177 2.04873 2.09373 2.14032 1.91522 1.91277 1.98423 1.88479 1.88322 1.88078 1.99063 1.94801 1.84923 1.89090 1.88874 1.89312 2.04639 2.14436 2.09244 2.07523 2.10624 2.10171 2.12928 2.03134 2.12256 2.07013 2.10925 2.10380 -1.37324 0.77692 2.83432 3.12026 -0.02024 1.99901 -0.08480 -2.16869 -1.91383 2.28554 0.20165 -1.26616 2.93601 0.88648 2.65409 0.57307 -1.47645 2.93787 0.87098 -1.23472 -0.97301 -3.03990 1.13759 3.10677 -0.00501 0.00908 -3.13692 -1.44494 1.66599 0.65565 -2.51660 2.70999 -0.46227 1.21772 -0.96314 -3.01241 -2.98702 1.11531 -0.93397 -0.96875 3.13358 1.08430 3.13961 -0.00303 0.02945 -3.11319 -3.13570 0.00520 0.00701 -3.13527 -0.00319 3.13973 3.13909 -0.00117 -0.00485 3.13542 3.14138 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001996 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.910354e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 9 26 10 27 5 6 8 7 12 7 14 15 9 16 17 10 18 19 20 21 22 11 13 23 13 24 25 1.4572 1.0222 1.404 0.9899 1.488 1.4811 1.4743 1.365 1.3622 1.5244 1.1063 1.1059 1.5468 1.1084 1.1185 1.424 1.1053 1.104 1.1195 1.1121 1.1069 1.4131 1.4127 1.0977 1.4106 1.0941 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 10 5 5 6 7 3 3 3 7 7 14 3 3 3 9 9 16 4 4 5 3 3 3 18 18 19 1 1 1 6 6 21 2 2 7 10 10 13 4 4 13 11 11 12 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 27 6 8 8 12 7 14 15 14 15 15 9 16 17 16 17 17 5 10 10 18 19 20 19 20 20 6 21 22 21 22 22 7 11 11 13 23 23 13 24 24 12 25 25 109.422 111.2074 115.1428 113.9353 114.8874 120.6392 111.1756 109.6528 110.3622 108.0297 109.1028 108.4452 114.0889 107.4013 111.879 107.6613 108.2661 107.247 117.3806 119.9634 122.6327 109.7355 109.5925 113.6859 107.9887 107.9026 107.763 114.057 111.618 105.9585 108.3321 108.2177 108.4621 117.2504 122.8646 119.885 118.9031 120.6783 120.4186 121.9968 116.3858 121.6168 118.6101 120.8493 120.5406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 26 27 27 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 12 12 7 7 3 3 14 14 15 15 3 3 3 16 16 16 17 17 17 4 4 5 5 2 2 7 7 10 10 23 23 4 4 24 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 9 9 9 10 10 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 6 21 22 7 11 7 14 15 7 14 15 9 16 17 9 16 17 18 19 20 18 19 20 5 10 13 24 4 10 4 10 4 10 1 21 22 1 21 22 1 21 22 2 11 2 11 13 23 13 23 12 25 12 25 11 25 11 -78.6684 44.5216 162.4012 178.7741 -1.1746 114.5434 -4.8496 -124.2497 -109.653 130.954 11.5539 -72.5526 168.2125 50.7813 152.0671 32.8322 -84.5991 168.3011 49.8793 -70.7684 -55.7797 -174.2014 65.1508 177.9951 -0.2936 0.5287 -179.7477 -82.7519 95.4876 37.6052 -144.1553 155.3061 -26.4543 69.7445 -55.2116 -172.6157 -171.1678 63.8761 -53.528 -55.525 179.5189 62.1147 179.8817 -0.1679 1.6862 -178.3635 -179.658 0.3049 0.3946 -179.6425 -0.1741 179.9034 179.8629 -0.0595 -0.2875 179.6352 180.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,6,9,5,7,10,4,3,1,2/CRV:2.3,3.3,4.3,8.3,9.3,10.2/rA:27OONN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s3;s1s6;s2s7;s10;s4;s11s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.798638 0.000000 3.170329 3.323916 0.000000 3.270393 3.625748 3.233308 0.000000 3.156224 2.834937 1.498841 2.453624 0.000000 2.444482 4.801505 1.496203 3.990652 2.478608 0.000000 3.681396 2.381604 2.416861 1.350053 1.512628 3.557615 0.000000 4.588391 3.180817 1.490758 4.460351 2.465222 2.471886 3.367448 0.000000 1.432315 5.528189 2.475830 3.632848 3.137616 1.540684 3.742378 3.772264 0.000000 5.075120 1.374190 3.230582 2.411211 2.568733 4.615477 1.428071 3.668029 4.962855 0.000000 5.908785 2.437042 4.445751 2.819081 3.845994 5.764941 2.451468 4.938830 5.856037 1.396535 0.000000 4.406162 4.109617 4.399115 1.363806 3.715080 5.231168 2.340969 5.510897 4.734938 2.739047 2.413806 0.000000 5.620814 3.684927 4.924975 2.425676 4.292072 6.020874 2.779873 5.742177 5.751297 2.399182 1.400726 1.399637 0.000000 2.454660 3.865659 2.173745 2.570982 1.118054 2.491607 2.162241 3.311657 2.879545 3.445253 4.591077 3.921402 4.776538 0.000000 4.123011 2.538843 2.192015 3.286419 1.113175 3.205022 2.154393 2.517381 4.131020 2.741801 4.102082 4.435215 4.795282 1.785663 0.000000 3.347732 5.364298 2.135173 4.948093 3.412430 1.111088 4.447904 2.549013 2.171797 5.334486 6.469741 6.112600 6.805715 3.568398 4.007801 0.000000 2.545446 5.230088 2.192697 4.444631 2.670628 1.111496 3.999440 2.963913 2.177082 5.130156 6.359975 5.773830 6.629799 2.351724 3.165706 1.782482 0.000000 5.020106 3.944441 2.119546 5.128607 3.406329 2.742929 4.156953 1.101590 3.941172 4.391443 5.527401 6.091487 6.291747 4.195472 3.602781 2.384884 3.421099 0.000000 5.263592 2.268660 2.121299 4.406394 2.646655 3.419683 3.163799 1.106632 4.559885 3.030339 4.254677 5.284034 5.256090 3.687481 2.481739 3.605578 3.917136 1.776106 0.000000 4.952421 3.742375 2.195232 5.153249 2.850648 2.782074 4.033639 1.099036 4.267565 4.391471 5.737930 6.298182 6.578357 3.502812 2.581564 2.808286 2.873162 1.787481 1.788739 0.000000 2.085632 5.262865 2.580309 3.254385 3.306851 2.204103 3.484223 3.876387 1.104667 4.559451 5.264056 4.139919 5.075722 3.306794 4.376518 2.693126 3.090639 3.939674 4.485899 4.610019 0.000000 1.999542 6.584962 3.416511 4.671395 4.187208 2.192368 4.847359 4.541664 1.105560 6.054378 6.921330 5.709149 6.762373 3.848828 5.124829 2.400777 2.635656 4.533071 5.432138 4.940956 1.812704 0.000000 6.963730 2.722519 5.253988 3.905494 4.735223 6.645112 3.445260 5.511848 6.831635 2.169776 1.086414 3.405074 2.165637 5.559086 4.837583 7.266863 7.257997 6.037021 4.674447 6.295706 6.209170 7.887031 0.000000 4.542777 5.202214 5.179119 2.085866 4.539363 5.793138 3.304888 6.407223 5.032418 3.833333 3.420399 1.095190 2.183276 4.540901 5.333784 6.683641 6.310559 6.939482 6.279561 7.186792 4.424483 5.889015 4.332171 0.000000 6.527031 4.589774 5.970728 3.403770 5.379137 7.041202 3.867346 6.762256 6.673166 3.393142 2.163952 2.166824 1.088006 5.834711 5.869398 7.797775 7.679992 7.252462 6.235137 7.625882 5.924269 7.639070 2.501784 2.528744 0.000000 0.990426 5.194822 3.075640 2.343356 2.717837 2.831146 2.926737 4.549350 1.999240 4.333259 5.075062 3.475869 4.718834 2.059553 3.719162 3.845726 3.024458 5.102664 5.034881 5.005470 2.249324 2.821755 6.149069 3.639719 5.622614 0.000000 6.742210 0.990265 4.231111 4.369740 3.823515 5.722775 3.235488 3.931565 6.434055 1.966388 2.513716 4.612880 3.898620 4.846432 3.487527 6.212495 6.188810 4.566478 2.900643 4.485875 6.086624 7.481586 2.375990 5.701638 4.637720 6.112072 0.000000 1.1575572 0.6081492 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81534 -18.72075 -14.00627 -13.98452 -9.98418 -9.94712 -9.93598 -9.93066 -9.92369 -9.91671 -9.91476 -9.90312 -9.89537 -1.00398 -0.90350 -0.87723 -0.82329 -0.74456 -0.71165 -0.65480 -0.63575 -0.60304 -0.57911 -0.55220 -0.51730 -0.50993 -0.46756 -0.45449 -0.43539 -0.41744 -0.40930 -0.40034 -0.38505 -0.37756 -0.36932 -0.36349 -0.34901 -0.33363 -0.33202 -0.32908 -0.30944 -0.30543 -0.29875 -0.26248 -0.24374 -0.21613 -0.21402 -0.18802 -0.15700 -0.06517 -0.04496 0.01306 0.07318 0.07660 0.08918 0.10509 0.10874 0.11738 0.12801 0.13490 0.13515 0.13701 0.15519 0.15738 0.16326 0.17206 0.17814 0.20056 0.20582 0.21040 0.21376 0.21887 0.23439 0.24052 0.25647 0.25822 0.26543 0.26870 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0.02851 0.02266 -0.00433 0.01831 -0.02176 -0.03218 -0.00052 0.00342 -0.00279 -0.00367 0.17716 0.00863 -0.00686 -0.00898 0.00322 0.01241 -0.03035 0.00634 -0.03098 0.03267 -0.05728 -0.00477 -0.00193 -0.07071 -0.00628 -0.03350 0.00310 0.02369 0.03576 0.03520 0.05747 0.01258 -0.07560 -0.03879 0.00887 0.05494 -0.03628 -0.02307 0.02195 -0.00245 -0.01272 0.00460 0.03038 0.00940 0.01743 0.04913 0.07514 0.01414 -0.01528 0.04665 0.00549 -0.03230 0.02808 0.00074 -0.03594 -0.01602 0.01040 0.05284 0.08915 -0.13267 -0.15028 0.02549 0.05708 0.03342 0.01797 -0.05106 -0.06836 0.38490 -0.12153 -0.01452 0.39533 0.17244 -0.06132 -0.02469 0.60053 0.09672 -0.11651 0.03089 0.18782 -0.26842 -0.27855 -0.09851 -0.19361 -0.27889 0.48173 -0.17282 -0.28045 -0.07715 0.10083 -0.04550 0.06689 0.20397 -0.16024 0.26204 -0.16752 0.21355 -0.41747 0.16588 0.23102 -0.19675 -0.14792 0.21441 -0.65402 0.00187 -0.01015 -0.00134 0.00275 -0.00296 0.00477 -0.00686 -0.00683 -0.00568 -0.00491 -0.00758 0.00055 -0.03331 0.00063 0.00028 0.00000 0.00003 -0.00009 -0.00135 0.00109 0.00007 -0.00065 0.00072 0.00075 0.00015 0.00002 0.00006 0.00955 0.00010 -0.00503 -0.00155 -0.00390 -0.02430 -0.00706 -0.01299 0.06733 0.01911 0.00276 0.05392 0.07783 0.00901 0.06045 -0.00757 0.00565 0.01804 0.02375 -0.00649 0.01528 -0.05986 -0.03362 0.00834 -0.04164 0.02601 -0.02345 0.03589 0.02729 0.02163 -0.00719 0.03241 -0.04044 -0.06214 -0.00434 0.00242 -0.01829 -0.01970 1.31925 0.20071 -0.10898 -0.36456 0.00068 0.00650 -0.11124 -0.10495 -0.20865 0.11707 -0.26739 -0.15956 -0.11497 -0.67239 -0.16957 -0.21352 0.05768 0.14555 0.32487 0.23246 0.65244 0.17218 -0.35348 -0.15019 0.09975 0.29688 -0.04584 -0.29453 -0.10443 0.08549 0.05728 0.12738 -0.06866 0.11091 0.16682 -0.22613 0.07306 -0.04547 0.10478 0.15855 -0.08360 -0.12940 0.01393 0.09728 0.22949 0.05587 -0.00499 0.20490 0.09246 -0.62987 -0.01996 0.15399 0.08449 0.01141 -0.30984 -0.06943 0.16434 -0.44407 -0.09693 -0.13725 -0.86154 -0.34997 0.34894 -0.03496 -1.29539 0.04952 0.03936 0.08769 -0.74495 0.90904 0.37591 0.00995 0.51613 0.02085 -0.21312 0.50907 -0.38057 0.36147 -0.16818 -0.40325 -0.02406 0.18066 -0.14197 0.14374 -0.09528 0.01825 0.16509 0.01092 0.19029 -0.26646 -0.11118 0.09999 0.44079 0.08036 0.00350 -0.03137 -0.00993 0.03385 -0.01373 0.06526 0.04980 0.02093 0.02046 -0.00537 0.00545 0.00428 0.00033 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13228 0.85956 0.93981 0.89694 1.09394 1.33318 1.03718 0.32194 0.54133 0.31210 1.13226 0.85946 0.94529 0.89789 1.15168 1.07454 1.24643 0.36248 0.31118 0.45465 1.15951 0.83077 0.84002 0.76039 0.93661 1.06406 0.97620 0.13954 0.25494 0.13284 1.15970 0.83036 0.88298 0.74766 1.07829 0.95141 0.91210 0.23039 -0.03573 0.29094 1.17429 0.81412 0.72641 0.72476 0.86612 0.94016 0.84339 0.10729 0.20610 0.10438 1.17437 0.81418 0.73792 0.61044 0.79021 0.89185 0.94137 0.07946 0.08459 0.22935 1.17440 0.81387 0.77056 0.32844 0.89736 0.87121 0.79465 0.00205 0.00068 0.20281 1.17429 0.81428 0.73517 0.70147 0.96105 0.82996 0.89075 0.24550 0.13564 0.18696 1.17441 0.81422 0.74768 0.59529 0.96189 0.88974 0.73991 0.23037 0.11198 0.06175 1.17439 0.81392 0.77454 0.30763 0.95310 0.77398 0.83040 -0.01184 0.02353 0.16001 1.17431 0.81413 0.75023 0.50095 0.90675 0.91503 0.82801 0.14074 0.07047 0.24059 1.17437 0.81418 0.76457 0.49100 0.86352 0.92232 0.81541 0.14915 0.17152 0.21101 1.17438 0.81413 0.75724 0.49555 0.91914 0.90829 0.79795 0.09386 0.01509 0.16972 0.50474 0.24782 0.51010 0.26094 0.51363 0.29090 0.51071 0.27473 0.51591 0.26005 0.50945 0.22297 0.51716 0.28281 0.51376 0.27787 0.51778 0.28160 0.51689 0.24889 0.51598 0.23868 0.51610 0.25044 0.47640 0.15479 0.48129 0.15815 4.8875 -2.2090 2.5462 5.9372 -69.1936 -75.0720 -80.8100 4.7405 -1.8317 0.1236 5.8316 -0.0468 -5.7848 4.7405 -1.8317 0.1236 94.5647 -22.6565 -0.7737 37.2219 -30.8480 40.5353 20.3171 -20.0550 3.4474 -18.9317 -2008.1677 -910.5265 -381.0613 -43.3038 -9.3348 -44.9237 150.6589 5.1017 165.9012 -480.5827 -441.4676 -219.3328 68.2536 -5.4912 -21.1755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,6,9,5,7,10,4,3,1,2/CRV:2.3,3.3,4.3,8.3,9.3,10.2/rA:27OONN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s3;s1s6;s2s7;s10;s4;s11s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.665921 0.000000 3.144790 3.607218 0.000000 2.721456 3.669258 3.194463 0.000000 3.100130 2.889383 1.487992 2.470062 0.000000 2.520614 5.050530 1.481114 3.799205 2.506107 0.000000 3.364672 2.414508 2.485316 1.365028 1.524434 3.538316 0.000000 4.592400 3.621711 1.474270 4.454018 2.483462 2.490986 3.475258 0.000000 1.457202 5.716076 2.540912 3.384116 3.193866 1.546754 3.703617 3.819392 0.000000 4.765384 1.403978 3.419007 2.415118 2.587075 4.709510 1.424017 3.953703 5.002366 0.000000 5.477136 2.474134 4.625626 2.810207 3.872649 5.814289 2.455621 5.222105 5.826876 1.413127 0.000000 3.774309 4.172897 4.406990 1.362247 3.741243 5.046428 2.369460 5.561877 4.455895 2.771182 2.427776 0.000000 5.069354 3.742199 5.034609 2.425296 4.328363 5.957471 2.805471 5.922717 5.597048 2.433596 1.412694 1.410638 0.000000 2.521883 3.838076 2.131965 2.603577 1.106294 2.509227 2.142836 3.283927 2.967841 3.395869 4.553104 3.940594 4.773389 0.000000 4.141053 2.484196 2.140627 3.344205 1.105896 3.270741 2.156468 2.501710 4.208944 2.707640 4.100730 4.499651 4.838962 1.794737 0.000000 3.435037 5.660768 2.098644 4.723857 3.420487 1.108443 4.418133 2.539640 2.159030 5.447686 6.535753 5.889988 6.728972 3.573505 4.051310 0.000000 2.739638 5.487036 2.163229 4.319516 2.743248 1.118542 4.019925 2.991115 2.174424 5.242266 6.430669 5.644885 6.603173 2.393054 3.317993 1.793038 0.000000 5.003556 4.451008 2.120333 5.083770 3.422250 2.724038 4.263814 1.105347 3.956307 4.717912 5.858724 6.109770 6.481559 4.167423 3.587508 2.321881 3.393281 0.000000 5.211709 2.782719 2.117527 4.468593 2.664942 3.428933 3.310069 1.104024 4.597240 3.378014 4.612385 5.420031 5.517169 3.668729 2.434643 3.575550 3.955805 1.787291 0.000000 5.062091 4.151281 2.180086 5.182659 2.893329 2.861343 4.154262 1.119496 4.360790 4.662503 6.016613 6.378864 6.772773 3.481272 2.617209 2.884088 2.953514 1.798842 1.796182 0.000000 2.134081 5.634312 2.751215 3.296915 3.545517 2.170549 3.704068 3.929989 1.112105 4.836639 5.486523 4.137992 5.187577 3.602545 4.585161 2.496721 3.087839 3.892200 4.567863 4.697358 0.000000 2.058090 6.792864 3.462704 4.409970 4.189629 2.165249 4.795320 4.588008 1.106940 6.107589 6.919316 5.423099 6.622895 3.832977 5.148045 2.422755 2.494380 4.581811 5.477886 4.997565 1.800493 0.000000 6.566303 2.745179 5.482948 3.907921 4.770257 6.757971 3.456007 5.871081 6.858817 2.187427 1.097721 3.429990 2.184266 5.518919 4.826238 7.415517 7.382906 6.476328 5.106770 6.643566 6.474939 7.955287 0.000000 3.834862 5.264552 5.132025 2.092269 4.561524 5.521840 3.333914 6.389923 4.644727 3.864244 3.434602 1.094123 2.192083 4.577971 5.411141 6.352129 6.101843 6.863623 6.358895 7.206789 4.300557 5.472398 4.357799 0.000000 5.944711 4.650694 6.088342 3.409741 5.421138 6.971408 3.898950 6.955561 6.500648 3.434210 2.185686 2.180554 1.093914 5.836921 5.920548 7.712556 7.644284 7.458496 6.514121 7.833997 6.011469 7.483357 2.529434 2.540109 0.000000 1.022176 4.917758 3.002698 1.711877 2.671394 2.877933 2.528970 4.471997 2.039333 3.888500 4.498553 2.773683 4.057606 2.278947 3.734457 3.849797 3.255726 4.981378 4.888474 5.060831 2.333889 2.904131 5.593603 2.945321 4.946905 0.000000 6.577591 0.989883 4.539110 4.398596 3.876045 5.997069 3.258561 4.429754 6.631201 1.989098 2.542749 4.662003 3.941819 4.809012 3.439996 6.556145 6.465626 5.170762 3.475660 4.956021 6.467248 7.716411 2.390886 5.749751 4.685378 5.781379 0.000000 1.1204999 0.6268664 0.4336278 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5371 LenP2D= 18416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.261868483781 -610.338798140392 -0.076929656611 -610.459519909572 -0.120721769180 -610.467159561880 -0.007639652308 -610.471462842925 -0.004303281045 -610.471966908899 -0.000504065974 -610.471995871479 -0.000028962580 -610.471998936263 -0.000003064784 -610.472114624620 -0.000115688357 -610.472114902369 -0.000000277748 -610.472114897675 0.000000004693 -610.472115039304 -0.000000141629 -610.472115049201 -0.000000009897 -610.472115049748 -0.000000000546 -610.472115049777 -0.000000000030 -610.472115049781 -0.000000000004 -610.472115050 16 6.079001467798e+02 -3.070228180430e+03 1.029445608830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92290460e+00 -8.69089980e-01 1.00175451e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005154991 0.008837948 -0.026759830 0.004535720 -0.021167498 0.008489722 -0.013596744 -0.021858285 -0.004978290 -0.005871848 0.007719873 -0.004479188 0.003710834 0.001314268 -0.005830921 0.003971850 0.009276988 0.015880708 0.005920044 -0.005512889 -0.004881514 0.011509131 0.010139189 0.009574847 -0.013364555 -0.002144738 0.002573579 -0.010152848 0.008092225 -0.007693717 0.000931261 0.000559105 0.000971323 -0.005986879 0.008031160 -0.003887188 0.004815579 0.007560576 -0.000388169 0.004525377 -0.000852701 0.008687766 -0.002945113 0.000419861 0.004573733 0.004480914 -0.000381182 0.000557476 0.000035172 0.000353988 -0.002035941 -0.002803240 -0.000009181 0.001826865 -0.003519563 -0.000318776 -0.001480579 -0.005453173 -0.006851375 -0.006361707 -0.001179818 -0.003842213 0.007232719 -0.000190522 -0.001460254 0.005465232 0.006082232 -0.003129937 0.003170102 0.001041643 -0.000009521 0.000445015 0.002845420 0.003336832 -0.000253362 0.006080893 0.002998629 -0.000118493 -0.000576759 -0.001102090 -0.000300188 0.026759830 0.007130443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.486433931992 -610.486444787668 -0.000010855676 -610.486444265590 0.000000522078 -610.486444926514 -0.000000660924 -610.486444943752 -0.000000017238 -610.486444945966 -0.000000002214 -610.486444946183 -0.000000000218 -610.486444946201 -0.000000000018 -610.486444946196 0.000000000005 -610.486444946 9 6.075719581724e+02 -3.066685146506e+03 1.027884355531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816826 -18.697353 -14.018366 -13.979396 -9.991883 -9.955651 -9.946889 -9.941052 -9.933187 -9.917148 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0.854926 0.863588 0.908317 0.913463 0.931145 0.936088 0.962468 0.971488 0.995282 1.049776 1.053051 1.080052 1.094733 1.097924 1.109331 1.133768 1.136293 1.168001 1.185823 1.203866 1.216232 1.272857 1.340591 1.368003 1.436278 1.504329 1.517381 1.722236 1.796088 22.313532 22.475995 22.511630 22.562395 22.582294 22.613083 22.650997 22.666620 22.712120 31.513834 31.545787 41.502058 41.589974 29.116783 29.118219 22.045630 22.050113 15.955851 15.954546 15.955363 15.954783 15.955382 15.956808 15.960136 15.957858 15.958405 2.575387 1.905028 2.410601 1.807913 1.753076 1.743555 1.555446 1.537330 1.627790 1.650465 1.596355 1.559604 1.578465 1.369319 1.379748 1.206241 1.239020 1.290467 1.376147 1.398049 1.284160 1.385958 1.329489 1.299860 1.690594 1.604349 1.615533 1.325329 1.259418 1.439674 1.378776 1.869667 1.678748 2.171245 2.203442 1.749854 1.651975 1.661569 1.495406 1.880143 1.526356 1.481592 1.164597 1.311536 1.390485 1.359553 1.565249 1.284776 1.389919 1.820666 1.286939 1.528696 1.098761 1.582315 1.370043 1.248083 1.347458 1.305506 1.340199 1.231995 1.419524 1.414203 1.280369 1.434891 1.534595 1.765823 1.313802 1.438245 1.529168 1.496786 1.960511 1.859833 2.151648 1.791471 1.995388 1.965943 2.058142 2.282107 1.938399 2.129064 2.218064 2.095419 2.235318 1.827665 1.954401 2.331667 1.959825 1.772494 2.216409 2.545041 3.175376 2.411714 2.225936 2.240085 2.569590 2.401397 2.486990 2.478879 2.316772 2.600674 2.629691 2.931607 2.485542 2.814072 2.706969 2.779405 2.878174 2.936884 2.876919 2.829610 2.912772 2.877066 2.644091 3.019363 2.626874 2.679833 2.755139 2.741111 2.636688 2.637637 2.646844 2.655454 2.820985 2.637364 2.732064 3.312383 3.059781 3.548625 3.378687 3.764425 5.061009 4.977830 57.407673 57.407315 57.402217 57.404004 57.393863 57.397476 57.388297 57.390482 57.383711 80.071775 80.070059 105.845186 105.847179 6.075719581724D+02 PT2151.500S 2018-02-21T20:35:20.000+01:00 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 24 25 26 27 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.468252 -0.435860 -0.094888 -0.048101 -0.507021 -0.353745 0.143970 -0.675058 -0.327243 0.200358 -0.341204 -0.377049 -0.145349 0.247431 0.228964 0.195462 0.214559 0.224039 0.267582 0.200031 0.208368 0.200619 0.234218 0.245339 0.233466 0.368806 0.360558 0.00000 -9.95565 -9.94689 -9.94105 -9.93319 -9.91715 -9.90904 -9.90255 -9.90184 -0.99490 -0.88420 -0.86666 -0.82158 -0.74629 -0.71730 -0.65280 -0.63864 -0.60425 -0.58108 -0.55208 -0.51658 -0.50334 -0.47127 -0.45690 -0.42277 -0.41401 -0.40962 -0.40605 -0.38309 -0.37894 -0.37449 -0.35545 -0.34371 -0.33444 -0.32946 -0.32057 -0.31604 -0.31300 -0.30130 -0.26753 -0.25154 -0.22283 -0.20451 -0.17328 -0.14747 -0.07666 -0.05282 0.01074 0.06565 0.07341 0.09619 0.10536 0.11027 0.12008 0.12642 0.13413 0.13643 0.14352 0.15027 0.15713 0.16345 0.17017 0.18053 0.19897 0.20226 0.21068 0.21554 0.22066 0.23619 0.23861 0.24692 0.25347 0.25945 0.26817 0.29623 0.30603 0.31013 0.32097 0.32484 0.33906 0.34255 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81683 -18.69735 -14.01837 -13.97940 -9.99188 -9.95565 -9.94689 -9.94105 -9.93319 -9.91715 -9.90904 -9.90255 -9.90184 -0.99490 -0.88420 -0.86666 -0.82158 -0.74629 -0.71730 -0.65280 -0.63864 -0.60425 -0.58108 -0.55208 -0.51658 -0.50334 -0.47127 -0.45690 -0.42277 -0.41401 -0.40962 -0.40605 -0.38309 -0.37894 -0.37449 -0.35545 -0.34371 -0.33444 -0.32946 -0.32057 -0.31604 -0.31300 -0.30130 -0.26753 -0.25154 -0.22283 -0.20451 -0.17328 -0.14747 -0.07666 -0.05282 0.01074 0.06565 0.07341 0.09619 0.10536 0.11027 0.12008 0.12642 0.13413 0.13643 0.14352 0.15027 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0.83104 -0.64088 -0.78928 -0.25403 0.30447 -0.16626 -0.08303 0.02459 -0.57087 -0.08456 0.25103 -0.49561 -0.30737 -0.06627 0.07096 0.00063 -0.27439 -0.07257 -0.09496 0.10105 0.28786 0.16204 0.08588 -0.21183 -0.01490 0.38917 0.07705 0.00629 -0.03209 -0.00434 0.02712 -0.00832 -0.06194 0.05149 0.00195 0.02434 -0.00194 0.00228 -0.00119 -0.00065 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13230 0.85953 0.93822 0.90777 1.08115 1.30274 1.06519 0.26854 0.54620 0.38140 1.13230 0.85944 0.94751 0.90325 1.12004 1.06272 1.27233 0.33131 0.32459 0.48408 1.15930 0.83108 0.82253 0.71103 0.95529 1.07197 1.00282 0.13844 0.25014 0.14348 1.15966 0.83045 0.87253 0.76852 1.10384 0.95274 0.89732 0.30940 -0.04288 0.30800 1.17427 0.81416 0.72665 0.71653 0.86062 0.93519 0.86266 0.09677 0.20278 0.12712 1.17437 0.81421 0.73761 0.60381 0.79553 0.89045 0.93533 0.10049 0.08317 0.20193 1.17443 0.81390 0.77014 0.33800 0.90400 0.86646 0.77914 -0.02585 -0.03346 0.19469 1.17430 0.81433 0.73528 0.69505 0.95139 0.84085 0.88077 0.23691 0.14536 0.17557 1.17443 0.81424 0.74153 0.60128 0.91189 0.87645 0.78868 0.18491 0.11580 0.10872 1.17443 0.81393 0.77265 0.34187 0.95082 0.76708 0.81912 -0.01660 0.02525 0.17738 1.17435 0.81415 0.75145 0.51139 0.90967 0.91167 0.80476 0.14139 0.04832 0.24899 1.17439 0.81418 0.76520 0.48908 0.87245 0.92758 0.79330 0.12500 0.16380 0.20970 1.17440 0.81415 0.75749 0.51029 0.91963 0.91178 0.78008 0.06605 0.01608 0.19756 0.50742 0.23111 0.51291 0.25244 0.51445 0.29673 0.51052 0.29206 0.51413 0.26435 0.51292 0.24325 0.51026 0.29647 0.51302 0.30798 0.51659 0.28978 0.51202 0.25798 0.51526 0.22941 0.51279 0.25343 0.45290 0.14793 0.48223 0.15630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.483043 -0.437557 -0.086072 -0.159591 -0.516746 -0.336897 0.218553 -0.649829 -0.317929 0.174049 -0.316146 -0.334664 -0.147502 0.261478 0.234644 0.188829 0.197419 0.221528 0.243832 0.193268 0.179003 0.193628 0.230002 0.255330 0.233779 0.399170 0.361464 0.00000 2.10884447e+00 -7.67833339e-01 1.01845447e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3601 -1.9516 2.5887 6.2643 -65.3138 -75.4770 -82.4646 5.4766 -3.0574 1.3028 9.1047 -1.0585 -8.0462 5.4766 -3.0574 1.3028 88.6428 -18.2214 2.7037 39.4269 -29.0191 33.5122 16.9748 -20.5609 4.6904 -17.6109 -1861.5241 -973.4998 -359.1157 -86.1685 39.1579 -37.8846 154.4455 16.1526 170.4771 -477.3979 -429.6397 -235.0749 62.4551 -2.4984 -15.0895 0 -610.4864449 4.015E-9 1.859E-5 6.7690993,-0.7869692,-5.9821301,4.0716905,-2.2730953,0.9686186 C01 [X(C9H14N2O2)] 2.1088445 -0.7678333 1.0184545 @ 0.000023514 0.000006148 -0.000045878 -0.000000732 -0.000015911 -0.000004570 -0.000037525 -0.000023111 -0.000007761 0.000016819 0.000026587 0.000003327 -0.000021535 -0.000002910 0.000017720 0.000078540 0.000002760 -0.000003038 0.000007149 -0.000023908 0.000013594 0.000007372 0.000041558 -0.000021442 -0.000033423 -0.000026150 0.000073842 -0.000017015 0.000039992 0.000005281 0.000008081 0.000003025 -0.000006089 0.000007828 -0.000010033 -0.000027787 -0.000000936 0.000001331 0.000005834 -0.000006919 0.000000212 0.000005659 0.000002263 -0.000006917 -0.000000031 -0.000006134 -0.000008661 0.000006394 -0.000006439 -0.000002952 -0.000004143 -0.000000881 -0.000001820 -0.000002076 0.000003378 -0.000004940 0.000001038 0.000005548 -0.000009071 0.000005625 0.000001494 0.000000029 -0.000011361 0.000003951 -0.000009039 -0.000005674 -0.000002772 0.000005532 -0.000004764 -0.000004829 0.000006319 0.000008238 -0.000007706 0.000007445 -0.000000841 -0.000022977 -0.000004533 -0.000001883 0.000003886 0.000009018 0.000000786 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,6,9,5,7,10,4,3,1,2/CRV:2.3,3.3,4.3,8.3,9.3,10.2/rA:27OONN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s3;s1s6;s2s7;s10;s4;s11s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000258769 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:8,13,11,12,6,9,5,7,10,4,3,1,2/CRV:2.3,3.3,4.3,8.3,9.3,10.2/rA:27OONN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s3;s1s6;s2s7;s10;s4;s11s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22688.inp" -scrdir="/scratch/" chk=000258769-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 000258769 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000043 0.072539 0.024865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.751430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.7424025764 158 368 158 49 49 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,6,9,5,7,10,4,3,1,2/CRV:2.3,3.3,4.3,8.3,9.3,10.2/rA:27OONN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s3;s1s6;s2s7;s10;s4;s11s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.665922 0.000000 3.144790 3.607218 0.000000 2.721457 3.669258 3.194463 0.000000 3.100131 2.889383 1.487992 2.470063 0.000000 2.520615 5.050529 1.481113 3.799205 2.506107 0.000000 3.364673 2.414507 2.485316 1.365029 1.524435 3.538316 0.000000 4.592401 3.621710 1.474270 4.454018 2.483463 2.490986 3.475258 0.000000 1.457203 5.716076 2.540912 3.384116 3.193865 1.546754 3.703617 3.819392 0.000000 4.765384 1.403978 3.419006 2.415118 2.587075 4.709509 1.424016 3.953702 5.002366 0.000000 5.477136 2.474134 4.625626 2.810207 3.872649 5.814288 2.455620 5.222104 5.826876 1.413127 0.000000 3.774309 4.172896 4.406989 1.362247 3.741243 5.046428 2.369460 5.561877 4.455895 2.771182 2.427775 0.000000 5.069354 3.742200 5.034609 2.425296 4.328364 5.957470 2.805470 5.922717 5.597048 2.433597 1.412694 1.410637 0.000000 2.521884 3.838077 2.131965 2.603578 1.106294 2.509227 2.142837 3.283927 2.967841 3.395869 4.553104 3.940595 4.773389 0.000000 4.141054 2.484196 2.140627 3.344205 1.105896 3.270741 2.156468 2.501710 4.208944 2.707640 4.100730 4.499651 4.838963 1.794738 0.000000 3.435037 5.660768 2.098643 4.723856 3.420487 1.108443 4.418133 2.539640 2.159030 5.447686 6.535752 5.889988 6.728972 3.573505 4.051310 0.000000 2.739638 5.487036 2.163228 4.319516 2.743247 1.118541 4.019925 2.991115 2.174423 5.242265 6.430668 5.644885 6.603173 2.393054 3.317992 1.793037 0.000000 5.003556 4.451007 2.120333 5.083770 3.422250 2.724037 4.263814 1.105347 3.956306 4.717912 5.858723 6.109770 6.481558 4.167423 3.587508 2.321880 3.393281 0.000000 5.211709 2.782718 2.117527 4.468593 2.664943 3.428932 3.310068 1.104024 4.597239 3.378014 4.612385 5.420031 5.517169 3.668729 2.434643 3.575549 3.955805 1.787291 0.000000 5.062092 4.151281 2.180087 5.182660 2.893329 2.861343 4.154263 1.119496 4.360790 4.662502 6.016613 6.378864 6.772773 3.481272 2.617209 2.884087 2.953514 1.798842 1.796181 0.000000 2.134081 5.634311 2.751214 3.296915 3.545516 2.170549 3.704068 3.929988 1.112105 4.836638 5.486522 4.137992 5.187576 3.602545 4.585160 2.496721 3.087838 3.892199 4.567863 4.697358 0.000000 2.058090 6.792863 3.462704 4.409970 4.189629 2.165250 4.795320 4.588008 1.106940 6.107588 6.919316 5.423099 6.622895 3.832977 5.148044 2.422755 2.494379 4.581811 5.477885 4.997565 1.800493 0.000000 6.566304 2.745179 5.482948 3.907920 4.770257 6.757970 3.456006 5.871080 6.858817 2.187427 1.097721 3.429990 2.184267 5.518919 4.826239 7.415517 7.382906 6.476328 5.106770 6.643566 6.474938 7.955287 0.000000 3.834861 5.264552 5.132025 2.092268 4.561524 5.521840 3.333913 6.389923 4.644726 3.864243 3.434601 1.094123 2.192082 4.577970 5.411141 6.352129 6.101842 6.863623 6.358895 7.206788 4.300557 5.472397 4.357799 0.000000 5.944711 4.650694 6.088342 3.409741 5.421138 6.971407 3.898949 6.955561 6.500648 3.434211 2.185686 2.180554 1.093914 5.836921 5.920549 7.712556 7.644283 7.458495 6.514121 7.833998 6.011469 7.483357 2.529434 2.540109 0.000000 1.022175 4.917759 3.002698 1.711878 2.671394 2.877933 2.528971 4.471997 2.039332 3.888499 4.498553 2.773684 4.057606 2.278947 3.734457 3.849797 3.255725 4.981378 4.888474 5.060832 2.333889 2.904131 5.593603 2.945321 4.946905 0.000000 6.577592 0.989883 4.539110 4.398596 3.876045 5.997069 3.258561 4.429754 6.631200 1.989098 2.542749 4.662002 3.941819 4.809012 3.439996 6.556145 6.465626 5.170762 3.475661 4.956021 6.467248 7.716411 2.390886 5.749750 4.685378 5.781380 0.000000 C9H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,13,11,12,6,9,5,7,10,4,3,1,2/CRV:2.3,3.3,4.3,8.3,9.3,10.2/rA:27OONN2CCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s3;s1s6;s2s7;s10;s4;s11s12;s5;s5;s6;s6;s8;s8;s8;s9;s9;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1204998 0.6268665 0.4336278 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= 5671 NPrTT= 28756 LenC2= 5371 LenP2D= 18416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -610.279435922110 -610.264962319736 0.014473602374 -610.286165568587 -0.021203248851 -610.358385361967 -0.072219793380 -610.465821852788 -0.107436490821 -610.482790110800 -0.016968258012 -610.485123473707 -0.002333362907 -610.486106860669 -0.000983386962 -610.486331250642 -0.000224389973 -610.486395422080 -0.000064171438 -610.486404353685 -0.000008931605 -610.486406594454 -0.000002240769 -610.486446346156 -0.000039751702 -610.486446670212 -0.000000324056 -610.486446648985 0.000000021227 -610.486446746560 -0.000000097575 -610.486446752166 -0.000000005606 -610.486446752494 -0.000000000328 -610.486446752505 -0.000000000010 -610.486446752512 -0.000000000007 -610.486446753 20 6.075719523021e+02 -3.066685176718e+03 1.027884375087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913380. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.36D-15 1.19D-09 XBig12= 2.57D+02 8.60D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.36D-15 1.19D-09 XBig12= 7.56D+01 1.77D+00. 81 vectors produced by pass 2 Test12= 6.36D-15 1.19D-09 XBig12= 2.33D-01 4.99D-02. 81 vectors produced by pass 3 Test12= 6.36D-15 1.19D-09 XBig12= 7.21D-05 1.06D-03. 49 vectors produced by pass 4 Test12= 6.36D-15 1.19D-09 XBig12= 6.24D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 6.36D-15 1.19D-09 XBig12= 5.55D-13 6.91D-08. 2 vectors produced by pass 6 Test12= 6.36D-15 1.19D-09 XBig12= 2.33D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.887 -3.825 132.113 -8.213 4.424 75.276 249.450 -5.117 255.592 -26.707 11.214 127.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1136.500S 2018-02-21T20:40:13.000+01:00 -18.81683 -18.69736 -14.01836 -13.97942 -9.99188 -9.95565 -9.94688 -9.94104 -9.93318 -9.91715 -9.90904 -9.90255 -9.90185 -0.99490 -0.88419 -0.86666 -0.82159 -0.74629 -0.71729 -0.65280 -0.63864 -0.60424 -0.58108 -0.55208 -0.51657 -0.50334 -0.47127 -0.45690 -0.42277 -0.41401 -0.40962 -0.40605 -0.38309 -0.37893 -0.37449 -0.35545 -0.34372 -0.33444 -0.32947 -0.32057 -0.31604 -0.31300 -0.30131 -0.26752 -0.25154 -0.22283 -0.20451 -0.17328 -0.14749 -0.07666 -0.05281 0.01074 0.06566 0.07342 0.09620 0.10537 0.11028 0.12009 0.12643 0.13412 0.13644 0.14351 0.15027 0.15713 0.16346 0.17014 0.18053 0.19897 0.20226 0.21068 0.21555 0.22067 0.23618 0.23863 0.24694 0.25350 0.25946 0.26820 0.29625 0.30609 0.31010 0.32097 0.32482 0.33907 0.34254 0.34677 0.34955 0.35742 0.36695 0.37258 0.38210 0.38892 0.39905 0.40346 0.41054 0.43779 0.45617 0.45683 0.48077 0.49289 0.50621 0.51409 0.54614 0.57476 0.59894 0.63486 0.65559 0.68352 0.69358 0.70120 0.71440 0.75179 0.79760 0.81661 0.82910 0.83712 0.85494 0.86358 0.90833 0.91348 0.93114 0.93611 0.96242 0.97148 0.99527 1.04981 1.05306 1.08005 1.09476 1.09793 1.10937 1.13379 1.13631 1.16800 1.18584 1.20386 1.21624 1.27287 1.34059 1.36800 1.43629 1.50431 1.51735 1.72222 1.79609 22.31354 22.47600 22.51163 22.56240 22.58229 22.61309 22.65100 22.66662 22.71213 31.51384 31.54577 41.50205 41.58997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.483053 -0.437527 -0.086128 -0.159625 -0.516769 -0.336975 0.218657 -0.649787 -0.317882 0.174052 -0.316219 -0.334606 -0.147421 0.261440 0.234664 0.188862 0.197418 0.221517 0.243844 0.193223 0.178987 0.193631 0.229984 0.255335 0.233743 0.399168 0.361466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.083884 -0.076061 -0.086128 -0.159625 -0.020665 0.049305 0.218657 0.008797 0.054736 0.174052 -0.086235 -0.079271 0.086322 0.00000 1.94941944e+00 1.36473742e+00 -6.40578681e-01 1.50886574e+02 -3.82506053e+00 1.32113246e+02 -8.21296954e+00 4.42440063e+00 7.52755622e+01 -5.9859 0.0005 0.0006 0.0007 4.4289 9.2866 30.8185 78.4701 83.8463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4766 78.4688 83.7850 100.0216 175.2694 203.5151 209.2371 224.4153 245.5972 286.0172 341.0733 357.3266 359.9326 410.9083 439.3741 473.2276 502.9891 528.9124 560.8249 607.3851 713.7616 751.4450 784.9243 803.8472 859.9457 864.8557 897.5976 908.8397 939.1676 954.1028 959.0889 1027.4881 1056.1381 1058.9306 1072.0206 1073.0316 1109.1235 1131.4199 1153.6578 1186.8710 1219.2577 1236.0344 1247.7401 1270.6348 1293.2887 1318.3853 1347.4481 1349.8290 1365.6283 1370.6294 1429.1090 1431.8952 1447.7314 1453.1912 1456.6345 1463.3448 1471.5434 1476.7474 1485.1543 1573.6146 1586.8217 2854.6409 2876.6585 2933.3750 2964.1350 2984.2660 3013.9311 3018.5708 3034.3096 3047.6629 3080.2510 3120.4105 3149.7276 3174.8442 3569.6793 3.8676 3.8403 3.9174 4.3455 4.0238 1.4913 2.4981 2.6751 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