Gaussian 09 GINC-KIMIK2072 CBGUSER 000281245 EM64L-G09RevD.01 23-Mar-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 167.03886099999994 0 1 AuxInfo=1/0/N:9,10,7,11,8,6,5,2,3,4,1/E:(8,9)/CRV:10.1,11.4/rA:26P4OOO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s5s7;s7;s9;s6s10;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27940.inp" -scrdir="/scratch/" chk=000281245.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 000281245 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 31 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1 0 0 0 2 2 0 0 0 0 0 1 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 (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 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 2 3 4 8 23 24 8 21 22 11 25 26 8 9 12 13 14 10 15 16 11 17 18 19 20 1.6626 1.6612 1.4741 1.8774 0.9909 0.9925 1.486 1.024 1.0198 1.4853 1.0166 1.016 1.5259 1.5362 1.11 1.1122 1.119 1.5325 1.1076 1.1114 1.5406 1.1075 1.1072 1.1137 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 8 21 11 11 25 8 8 8 9 9 12 1 1 1 5 5 7 7 7 7 10 10 15 9 9 9 11 11 17 6 6 6 10 10 19 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 8 4 8 8 23 24 21 22 22 25 26 26 9 12 13 12 13 13 5 7 14 7 14 14 10 15 16 15 16 16 11 17 18 17 18 18 10 19 20 19 20 20 96.4739 115.9574 101.2475 115.4747 106.4853 118.2071 116.3077 116.3477 111.4737 110.8576 105.7945 110.6827 110.7037 106.6378 111.6786 109.2136 111.6093 109.3131 109.8568 104.9306 93.4267 112.7654 110.7953 117.0158 111.3169 110.4733 111.2529 109.9582 110.5589 110.0184 109.7169 105.1637 112.2156 110.0261 109.9674 109.8946 109.0403 105.4721 115.2993 107.6237 107.9465 109.3688 110.2487 105.9123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 21 21 21 22 22 22 25 25 25 26 26 26 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 9 9 9 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 23 23 23 24 24 24 5 7 14 5 7 14 5 7 14 1 7 14 1 7 14 10 19 20 10 19 20 1 5 14 1 5 14 1 5 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 6 19 20 6 19 20 6 19 20 -56.5362 65.9217 -164.8215 -171.9884 65.1907 -68.2024 162.1924 -76.5677 47.8432 61.8961 -176.864 -52.4531 -69.9954 51.2445 175.6554 95.0096 -22.7435 -151.0896 -147.4168 94.83 -33.5161 61.4452 -176.2072 -62.2991 -56.5797 65.768 179.676 77.5751 -175.7627 -47.0123 -161.3986 -54.7363 74.014 -45.8344 60.8278 -170.4218 -175.1298 62.7287 -52.9561 63.9017 -58.2398 -173.9246 -50.7332 -172.8746 71.4406 -179.377 57.933 -57.822 -57.2704 -179.9604 64.2845 57.9631 -64.7269 179.5181 -69.7544 168.8367 52.7686 53.0099 -68.399 175.5329 168.1615 46.7526 -69.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4693 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.45D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00097 0.00267 0.00322 0.00496 0.00559 0.00603 0.01375 0.01933 0.02133 0.03333 0.03523 0.03686 0.03780 0.04055 0.04439 0.04745 0.04810 0.04885 0.05277 0.05438 0.05949 0.06392 0.08277 0.08337 0.08472 0.09710 0.09798 0.11905 0.12228 0.12414 0.13205 0.13839 0.13959 0.14841 0.15735 0.15953 0.16032 0.16550 0.17146 0.17959 0.19811 0.21521 0.21788 0.22206 0.22934 0.25960 0.26550 0.28675 0.28988 0.29445 0.31901 0.32082 0.32263 0.32372 0.32416 0.32692 0.32838 0.32888 0.32975 0.33680 0.34110 0.38633 0.39522 0.42808 0.43877 0.44903 0.45241 0.46077 0.48896 0.49810 0.62292 RFO step: Lambda=-7.09823814D-08. 1 2 3 0.00260458 0.00000336 0.00000000 0.00000218 0.00000028 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.30188 3.26005 3.01055 3.63165 1.87175 1.93232 2.79742 1.93733 1.93832 2.78709 1.93661 1.93717 2.91435 2.92064 2.09976 2.09520 2.09050 2.91671 2.09848 2.09235 2.94350 2.09790 2.10014 2.09187 2.09422 1.84618 1.99756 1.69385 1.99518 1.73826 2.14553 2.00299 1.81436 1.98640 1.99507 1.96553 2.00273 1.99115 1.94294 1.97659 1.88097 1.91824 1.90551 1.91297 1.86604 1.83011 1.93018 1.84369 1.95310 1.98018 1.92128 1.96758 1.90934 1.89939 1.90665 1.90769 1.87069 1.96615 1.91075 1.91716 1.89861 1.90321 1.86514 2.02824 1.88327 1.88369 1.90162 1.90314 1.85646 -1.46597 0.74648 3.03538 -1.44538 2.62391 0.30348 1.39167 -2.78324 -0.70490 -0.48254 1.62573 -2.57911 -2.70565 -0.59737 1.48097 2.48377 0.39071 -1.79620 -1.50702 2.68311 0.49620 1.15244 -2.99011 -0.99054 -1.11887 1.02177 3.02134 1.21624 -3.03353 -0.81450 -2.95729 -0.92387 1.29516 -0.92973 1.10368 -2.96047 -3.11751 1.04054 -0.99808 1.06995 -1.05518 -3.09380 -0.96863 -3.09376 1.15081 3.08269 0.96778 -1.07517 -1.07385 3.09442 1.05148 0.96798 -1.14694 3.09330 -1.11908 3.03312 1.01368 1.00275 -1.12824 3.13551 3.03090 0.89990 -1.11953 0.00000 0.00002 -0.00006 -0.00004 0.00002 -0.00013 -0.00004 0.00000 -0.00001 0.00006 0.00002 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00006 0.00007 0.00020 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00010 0.00018 -0.00007 0.00004 -0.00004 -0.00008 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00017 0.00001 -0.00011 0.00007 -0.00010 -0.00003 0.00016 0.00004 -0.00015 0.00001 -0.00005 -0.00003 -0.00009 0.00006 0.00002 -0.00008 0.00010 -0.00001 -0.00003 -0.00007 0.00004 0.00000 0.00006 0.00000 -0.00105 -0.00118 -0.00116 -0.00129 -0.00114 -0.00108 0.00158 0.00176 0.00167 0.00149 0.00167 0.00158 0.00158 0.00176 0.00167 -0.00114 -0.00130 -0.00123 -0.00118 -0.00133 -0.00126 -0.00009 -0.00017 -0.00018 -0.00008 -0.00015 -0.00017 -0.00080 -0.00055 -0.00066 -0.00075 -0.00050 -0.00061 -0.00073 -0.00047 -0.00058 -0.00038 -0.00054 -0.00044 -0.00042 -0.00057 -0.00048 -0.00044 -0.00060 -0.00050 -0.00214 -0.00203 -0.00206 -0.00196 -0.00185 -0.00189 -0.00201 -0.00190 -0.00194 -0.00098 -0.00086 -0.00089 -0.00101 -0.00089 -0.00092 -0.00101 -0.00089 -0.00092 0.00001 0.00000 -0.00006 0.00003 0.00002 -0.00018 -0.00007 0.00000 -0.00004 0.00017 0.00005 0.00007 -0.00007 -0.00005 0.00000 0.00004 0.00002 -0.00006 -0.00001 0.00007 -0.00014 -0.00001 0.00002 0.00002 -0.00003 -0.00009 0.00008 -0.00010 -0.00007 0.00005 0.00009 -0.00003 0.00017 0.00013 0.00009 0.00005 -0.00027 -0.00029 -0.00017 0.00003 -0.00001 -0.00006 0.00007 0.00003 -0.00007 0.00002 0.00000 -0.00012 0.00022 -0.00013 0.00000 -0.00005 0.00003 0.00003 -0.00006 0.00010 -0.00004 0.00006 -0.00003 0.00004 -0.00009 0.00001 0.00001 -0.00004 0.00007 -0.00021 0.00014 -0.00003 0.00008 0.00053 0.00044 0.00052 -0.00001 -0.00001 -0.00012 0.00066 0.00093 0.00086 0.00076 0.00103 0.00096 0.00074 0.00101 0.00094 -0.00126 -0.00139 -0.00146 -0.00097 -0.00109 -0.00116 -0.00046 -0.00025 -0.00022 0.00034 0.00055 0.00058 -0.00064 -0.00049 -0.00050 -0.00055 -0.00039 -0.00040 -0.00066 -0.00050 -0.00051 -0.00071 -0.00062 -0.00059 -0.00076 -0.00067 -0.00065 -0.00074 -0.00065 -0.00062 0.00089 0.00098 0.00096 0.00085 0.00094 0.00092 0.00082 0.00091 0.00089 0.00043 0.00025 0.00009 0.00037 0.00019 0.00003 0.00034 0.00016 0.00000 -0.00004 -0.00006 0.00001 0.00022 0.00002 -0.00019 -0.00012 -0.00001 -0.00003 0.00021 0.00007 0.00009 -0.00005 -0.00005 0.00000 0.00003 0.00002 -0.00004 -0.00001 0.00007 -0.00009 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00008 -0.00013 0.00009 0.00005 -0.00011 0.00016 0.00010 0.00010 0.00004 -0.00024 -0.00030 -0.00019 0.00000 0.00001 -0.00007 0.00011 0.00000 -0.00005 0.00018 0.00001 -0.00023 0.00028 -0.00024 -0.00003 0.00011 0.00007 -0.00012 -0.00005 0.00005 -0.00007 -0.00003 0.00004 0.00005 -0.00016 0.00010 0.00000 -0.00007 0.00000 -0.00017 0.00014 0.00002 0.00008 -0.00052 -0.00074 -0.00063 -0.00131 -0.00116 -0.00120 0.00224 0.00269 0.00253 0.00225 0.00270 0.00254 0.00231 0.00277 0.00260 -0.00241 -0.00269 -0.00269 -0.00215 -0.00243 -0.00243 -0.00055 -0.00041 -0.00040 0.00026 0.00040 0.00041 -0.00144 -0.00103 -0.00115 -0.00130 -0.00089 -0.00101 -0.00139 -0.00098 -0.00110 -0.00109 -0.00115 -0.00104 -0.00118 -0.00124 -0.00113 -0.00118 -0.00124 -0.00113 -0.00124 -0.00104 -0.00110 -0.00111 -0.00091 -0.00097 -0.00120 -0.00099 -0.00105 -0.00055 -0.00061 -0.00080 -0.00064 -0.00070 -0.00089 -0.00066 -0.00073 -0.00092 3.30184 3.25999 3.01056 3.63187 1.87177 1.93213 2.79730 1.93732 1.93829 2.78731 1.93668 1.93726 2.91430 2.92059 2.09976 2.09523 2.09052 2.91666 2.09847 2.09242 2.94342 2.09789 2.10015 2.09187 2.09419 1.84614 1.99754 1.69392 1.99504 1.73835 2.14559 2.00288 1.81452 1.98650 1.99517 1.96557 2.00250 1.99084 1.94274 1.97659 1.88098 1.91817 1.90562 1.91297 1.86599 1.83029 1.93020 1.84346 1.95338 1.97994 1.92125 1.96769 1.90941 1.89927 1.90661 1.90774 1.87062 1.96611 1.91079 1.91722 1.89845 1.90331 1.86514 2.02817 1.88327 1.88352 1.90176 1.90317 1.85654 -1.46649 0.74574 3.03475 -1.44669 2.62276 0.30227 1.39391 -2.78054 -0.70237 -0.48029 1.62844 -2.57657 -2.70333 -0.59460 1.48357 2.48137 0.38802 -1.79889 -1.50916 2.68068 0.49377 1.15189 -2.99052 -0.99094 -1.11861 1.02217 3.02175 1.21480 -3.03456 -0.81565 -2.95859 -0.92476 1.29415 -0.93112 1.10270 -2.96157 -3.11860 1.03939 -0.99911 1.06877 -1.05642 -3.09493 -0.96981 -3.09500 1.14968 3.08145 0.96673 -1.07627 -1.07496 3.09351 1.05051 0.96678 -1.14794 3.09225 -1.11962 3.03250 1.01288 1.00211 -1.12894 3.13462 3.03023 0.89917 -1.12044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000018 0.009917 0.002605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.811492e-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 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 2 3 4 8 23 24 8 21 22 11 25 26 8 9 12 13 14 10 15 16 11 17 18 19 20 1.7473 1.7251 1.5931 1.9218 0.9905 1.0225 1.4803 1.0252 1.0257 1.4749 1.0248 1.0251 1.5422 1.5455 1.1111 1.1087 1.1062 1.5435 1.1105 1.1072 1.5576 1.1102 1.1113 1.107 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 8 8 21 11 11 25 8 8 8 9 9 12 1 1 1 5 5 7 7 7 7 10 10 15 9 9 9 11 11 17 6 6 6 10 10 19 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 8 4 8 8 23 24 21 22 22 25 26 26 9 12 13 12 13 13 5 7 14 7 14 14 10 15 16 15 16 16 11 17 18 17 18 18 10 19 20 19 20 20 105.7784 114.4516 97.0503 114.3153 99.5949 122.93 114.7629 103.955 113.8121 114.3091 112.6168 114.7482 114.0842 111.322 113.25 107.7716 109.9069 109.1778 109.6051 106.9162 104.8574 110.5915 105.6357 111.9043 113.456 110.0812 112.734 109.3969 108.8271 109.2432 109.3027 107.1826 112.6519 109.4782 109.8454 108.7822 109.0457 106.8644 116.2095 107.9035 107.9272 108.9546 109.0421 106.3672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 21 21 21 22 22 22 25 25 25 26 26 26 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 7 7 7 15 15 15 16 16 16 9 9 9 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 23 23 23 24 24 24 5 7 14 5 7 14 5 7 14 1 7 14 1 7 14 10 19 20 10 19 20 1 5 14 1 5 14 1 5 14 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 6 19 20 6 19 20 6 19 -83.9939 42.77 173.9146 -82.8142 150.3392 17.3881 79.7369 -159.4679 -40.3879 -27.6476 93.1476 -147.7724 -155.0221 -34.2268 84.8532 142.3098 22.3861 -102.9146 -86.3457 153.7306 28.4299 66.0299 -171.3207 -56.7536 -64.1065 58.543 173.11 69.6855 -173.8085 -46.6674 -169.4402 -52.9341 74.207 -53.2698 63.2363 -169.6227 -178.6204 59.6188 -57.1857 61.3036 -60.4572 -177.2617 -55.4984 -177.2592 65.9363 176.6253 55.4494 -61.6026 -61.527 177.2972 60.2451 55.4609 -65.7149 177.233 -64.1183 173.7847 58.0799 57.4534 -64.6436 179.6516 173.6577 51.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.03886099999994 AuxInfo=1/0/N:9,10,7,11,8,6,5,2,3,4,1/E:(8,9)/CRV:10.1,11.4/rA:26P4OOO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s5s7;s7;s9;s6s10;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.662600 0.000000 1.661208 2.479247 0.000000 1.474058 2.661297 2.653093 0.000000 2.463004 3.835587 2.907518 3.108180 0.000000 5.713227 4.752588 7.093679 6.028789 6.928543 0.000000 2.840806 3.371806 4.199088 3.375440 2.568347 4.571451 0.000000 1.877429 2.739823 2.838025 2.883349 1.485981 5.529418 1.525894 0.000000 3.452964 3.204968 4.819210 4.115563 3.901736 3.175874 1.536202 2.533788 0.000000 4.738926 4.486747 6.232655 5.070566 5.099243 2.556395 2.532861 3.890730 1.532540 0.000000 5.745521 5.074010 7.157007 6.160421 6.423307 1.485313 3.912325 5.083505 2.550940 1.540550 0.000000 3.793078 4.412343 4.985322 4.310947 2.798967 5.165870 1.110010 2.162239 2.172547 2.804798 4.223224 0.000000 2.942426 3.672091 4.467739 2.950600 2.881293 4.696207 1.112198 2.194387 2.181192 2.709510 4.169761 1.762177 0.000000 2.503737 2.866779 3.023554 3.784347 2.160861 5.630031 2.185184 1.119020 2.696322 4.169326 5.147859 2.608190 3.117762 0.000000 3.959731 3.550020 5.056646 4.893439 4.181783 3.537600 2.179061 2.807461 1.107615 2.176614 2.780826 2.497566 3.097247 2.514117 0.000000 3.021807 2.359132 4.388261 3.685578 4.178501 2.845995 2.189593 2.741642 1.111418 2.175596 2.783086 3.099823 2.606516 2.906519 1.762407 0.000000 4.724183 4.627596 6.333907 4.724435 5.230551 2.778208 2.764936 4.158622 2.176606 1.107473 2.181960 3.157212 2.474746 4.685096 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4.120687 5.313885 5.756097 5.394392 4.550113 3.760974 4.450469 3.176821 5.387433 6.224391 6.814579 5.929326 5.191577 5.372914 0.000000 2.282148 3.416185 0.992513 3.008786 2.695575 7.899305 4.551055 3.127813 5.410099 6.802810 7.850275 5.190565 4.773775 3.380864 5.644533 5.127579 6.877885 7.276379 8.847562 7.967755 3.377212 3.216199 3.650288 0.000000 5.018487 3.885467 6.292559 5.459802 6.444551 1.016580 4.293865 5.006034 2.891480 2.800287 2.075136 5.031053 4.514062 5.037228 3.200573 2.267587 3.093579 3.824350 2.967305 2.423479 6.705482 7.031872 4.290102 7.146981 0.000000 5.740369 4.914844 7.216057 5.802671 7.047969 1.015988 4.714738 5.735361 3.521786 2.765725 2.074945 5.364031 4.597032 6.019482 4.132742 3.142035 2.566057 3.708034 2.441634 2.969990 7.077873 7.704065 5.326941 7.998518 1.630064 0.000000 1.5950494 0.4563027 0.3984701 -13.96432 -9.96033 -9.91384 -9.91258 -9.89448 -9.88994 -6.45926 -4.67610 -4.67563 -4.67230 -0.99015 -0.93035 -0.90938 -0.84759 -0.79914 -0.73105 -0.67268 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-0.84961 -0.15865 -0.17502 0.08033 -0.33797 0.04713 -0.00304 -0.10412 0.10272 -0.05452 -0.08207 -0.13381 -0.00473 -0.04796 -0.00209 -0.19268 0.07874 -0.06934 -0.33021 0.03133 -0.09377 0.47697 0.94026 0.08355 -0.28480 0.14026 0.47650 0.06481 -0.97373 -0.53888 -0.09306 -0.05088 -0.37289 -0.32947 -0.26395 -0.10358 -0.17922 0.16005 -0.16064 -0.59455 0.35647 -1.20489 1.00430 -0.31885 0.81396 -0.34109 0.25446 0.11530 0.24698 0.04338 -0.23816 -0.04655 -0.08569 0.24682 -0.10431 -0.18754 0.04370 -0.01924 0.02405 -0.01081 -0.01170 0.00222 0.01379 -0.01573 -0.01436 0.00899 -0.02151 -0.02121 -0.01548 -0.00649 -0.07744 -0.00114 0.00332 -0.00221 -0.00299 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74224 1.22731 0.95366 1.02748 1.03659 0.19650 1.82859 1.83120 1.83468 0.16619 0.16529 0.16461 0.54527 0.58053 0.60331 0.29376 0.33625 0.12649 1.13226 0.85960 0.92577 0.95247 1.20166 1.01050 1.26653 0.52662 0.29020 0.55243 1.13227 0.85958 0.92796 0.94897 1.03088 1.19616 1.24936 0.30924 0.50868 0.53694 1.13251 0.85916 0.95459 0.98513 1.18866 1.18421 1.03243 0.47780 0.48115 0.31814 1.15940 0.83099 0.83786 0.79380 1.05901 1.03695 0.96474 0.38389 0.36595 0.17296 1.15941 0.83102 0.84974 0.75299 1.13415 0.94935 0.97249 0.44205 0.24058 0.18163 1.17428 0.81417 0.72294 0.62109 0.85550 0.89638 0.91610 0.03461 0.17942 0.17781 1.17432 0.81412 0.71022 0.73331 0.83279 0.84059 0.93546 0.06279 0.11438 0.29550 1.17426 0.81423 0.72193 0.61959 0.85776 0.91675 0.89666 0.02797 0.16115 0.15513 1.17430 0.81420 0.72547 0.60522 0.86703 0.89869 0.89581 0.04631 0.17914 0.17977 1.17435 0.81429 0.72888 0.62835 0.90482 0.79080 0.92105 0.15864 0.10311 0.22164 0.51133 0.27436 0.50807 0.25554 0.50213 0.20848 0.51418 0.28988 0.50828 0.25312 0.51350 0.28127 0.51421 0.30193 0.51416 0.26959 0.51297 0.28330 0.49975 0.20064 0.50431 0.20210 0.46698 0.13309 0.46296 0.14100 0.51112 0.22321 0.51144 0.23322 1.4698 -3.8971 -1.9262 4.5889 -85.5492 -67.0252 -80.9771 -1.1846 -8.4308 1.3514 -7.6987 10.8253 -3.1266 -1.1846 -8.4308 1.3514 93.6289 -17.0549 -22.8941 20.0611 -62.3527 0.4858 -22.8032 -20.4985 -0.9630 -4.0935 -2952.9773 -560.0255 -300.2081 81.9345 -108.0212 -68.7470 -18.4515 -58.0484 -30.7015 -614.0623 -499.5751 -163.5539 20.8436 -14.8224 -57.3586 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 0 167.03886099999994 AuxInfo=1/0/N:9,10,7,11,8,6,5,2,3,4,1/E:(8,9)/CRV:10.1,11.4/rA:26P4OOO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s5s7;s7;s9;s6s10;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.747279 0.000000 1.725143 2.769185 0.000000 1.593113 2.809877 2.788805 0.000000 2.709903 3.240300 2.707630 4.163694 0.000000 5.557636 6.771749 6.722131 4.528107 6.903723 0.000000 2.855941 4.117663 3.580410 3.430795 2.504626 4.565172 0.000000 1.921784 2.751462 2.788294 3.091917 1.480333 5.550783 1.542207 0.000000 3.387885 4.579164 4.545483 3.318830 3.885281 3.161277 1.545536 2.578538 0.000000 4.738185 6.075840 5.667349 4.439026 5.075195 2.575011 2.571902 3.954004 1.543455 0.000000 5.672233 6.886209 6.801296 5.018093 6.429116 1.474866 3.962369 5.157922 2.580754 1.557634 0.000000 3.825993 4.897409 4.388852 4.532550 2.678910 5.172651 1.111145 2.158498 2.179817 2.824592 4.284451 0.000000 2.969382 4.505422 3.238786 3.411862 2.791827 4.685079 1.108732 2.184515 2.183554 2.784482 4.225173 1.783497 0.000000 2.462319 2.693339 3.658094 3.491498 2.172292 5.653965 2.184889 1.106246 2.735458 4.208513 5.218609 2.591075 3.095975 0.000000 3.834317 4.648749 5.184478 3.881867 4.155507 3.538812 2.182156 2.823075 1.110468 2.178339 2.832898 2.511955 3.098537 2.529288 0.000000 2.908110 4.150742 4.211579 2.406030 4.195309 2.802357 2.172354 2.793724 1.107225 2.176699 2.784214 3.088698 2.543928 2.982105 1.784808 0.000000 4.784324 6.321081 5.430415 4.409933 5.194450 2.818846 2.782052 4.221995 2.181150 1.110159 2.184537 3.133698 2.533419 4.725244 3.095716 2.546473 0.000000 5.414883 6.669191 6.250564 5.358138 5.213232 3.497303 2.836859 4.275439 2.186776 1.111349 2.188858 2.635472 3.146063 4.473434 2.516590 3.097761 1.784209 0.000000 6.658302 7.940578 7.665519 6.004623 7.251945 2.098666 4.751188 6.072280 3.521120 2.184433 1.106969 4.923056 4.896205 6.188971 3.798395 3.817226 2.536197 2.455591 0.000000 5.940700 6.923423 7.242073 5.382952 6.611333 2.099897 4.262456 5.291568 2.804773 2.186491 1.108212 4.486253 4.772424 5.119243 2.602655 3.093327 3.096326 2.539293 1.773386 0.000000 3.575654 4.256973 3.421872 4.905650 1.025191 7.119037 2.558139 2.113728 4.057255 5.012806 6.471842 2.345366 2.752261 2.790215 4.361969 4.577810 5.086866 4.957641 7.178701 6.689707 0.000000 3.136972 3.094044 3.170827 4.690527 1.025716 7.669683 3.385268 2.119812 4.638959 5.924201 7.209923 3.492614 3.792531 2.392585 4.725798 4.908161 6.136975 6.037867 8.075681 7.281480 1.706428 0.000000 2.341768 0.990489 3.189992 2.993068 4.167090 7.162418 4.973056 3.688989 5.304033 6.766474 7.453499 5.819274 5.276408 3.637324 5.395069 4.719200 6.969478 7.448347 8.521688 7.503666 5.187459 3.997643 0.000000 2.207380 3.062952 1.022538 3.535706 1.925800 7.107491 3.351857 2.497998 4.584167 5.696932 6.976625 3.942904 3.071282 3.420606 5.160757 4.493855 5.506864 6.109196 7.803863 7.374279 2.549026 2.404334 3.681871 0.000000 4.911356 5.987384 6.214618 3.796728 6.524177 1.024809 4.376801 5.107186 2.966290 2.912026 2.119186 5.120967 4.592779 5.128932 3.253984 2.329263 3.251281 3.914277 2.991715 2.437617 6.877613 7.210828 6.308280 6.671132 0.000000 5.698365 7.069848 6.654267 4.579624 7.117346 1.025107 4.806812 5.852825 3.600299 2.889420 2.111875 5.465421 4.686025 6.130703 4.213471 3.171511 2.722775 3.844799 2.438235 2.989827 7.305480 7.951503 7.421551 7.093863 1.692645 0.000000 1.4826509 0.4524177 0.3901718 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4681 LenP2D= 15404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -874.666355415975 -874.601461200404 0.064894215571 -874.975755131190 -0.374293930786 -875.098029165547 -0.122274034357 -875.167577047043 -0.069547881496 -875.170676985043 -0.003099937999 -875.171273614861 -0.000596629818 -875.171297099827 -0.000023484966 -875.171298411717 -0.000001311890 -875.171217042132 0.000081369585 -875.171216953610 0.000000088521 -875.171217192742 -0.000000239132 -875.171217249213 -0.000000056471 -875.171217259924 -0.000000010711 -875.171217260262 -0.000000000337 -875.171217260271 -0.000000000009 -875.171217260281 -0.000000000010 -875.171217260 17 8.723822920534e+02 -3.662274809028e+03 1.114363227213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78254058e-01 -1.53321870e+00 -7.57830315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027773523 -0.014553154 -0.107141488 -0.021022638 0.032712777 -0.011052704 0.036936948 0.004423471 -0.017946768 0.008934689 -0.004095357 0.129983823 0.001000957 -0.026297484 -0.007988166 -0.000964594 -0.006139415 -0.005497624 -0.002831495 -0.004714942 0.000445595 0.005917248 0.008430616 0.005229252 -0.001745897 0.003835284 0.002730835 -0.002515931 -0.003573109 -0.002417772 -0.012890581 -0.001029037 0.000219343 0.000733582 -0.000403227 -0.002433739 0.002787767 0.003125402 -0.001592742 0.004704891 0.002303299 0.011061797 -0.000597587 -0.002188139 -0.001399885 0.001784198 -0.003319449 0.001113511 -0.000120016 0.002123745 0.001566274 0.000297731 -0.002638349 -0.001954921 0.002908439 0.002427458 -0.001148221 0.001220911 0.000105386 0.003268654 0.000702513 0.002823129 0.009882147 0.007193156 -0.002939486 -0.008980619 -0.002508218 -0.001519496 -0.001414772 -0.004454425 0.002180436 0.000367961 0.006961812 0.008145780 -0.008569851 -0.004659935 0.000773859 0.013670080 0.129983823 0.021160652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.205282046975 -875.205365566652 -0.000083519677 -875.205361632951 0.000003933701 -875.205367629731 -0.000005996780 -875.205354166503 0.000013463228 -875.205353920476 0.000000246028 -875.205354301185 -0.000000380709 -875.205354348113 -0.000000046928 -875.205354356290 -0.000000008177 -875.205354356486 -0.000000000197 -875.205354356583 -0.000000000096 -875.205354356595 -0.000000000013 -875.205354357 12 8.715953139504e+02 -3.631409844508e+03 1.099422928206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -76.484031 -18.789004 -18.772567 -18.739636 -14.031668 -13.960648 -9.974713 -9.923287 -9.914215 -9.897531 -9.891168 -6.455608 -4.672781 -4.672137 -4.669720 -0.959485 -0.920665 -0.870363 -0.851471 -0.788793 -0.732165 -0.673492 -0.621099 -0.576961 -0.536765 -0.523826 -0.485335 -0.473274 -0.465920 -0.448784 -0.434623 -0.411894 -0.385476 -0.374624 -0.366111 -0.362245 -0.347205 -0.338690 -0.319971 -0.307417 -0.304328 -0.292923 -0.287172 -0.282775 -0.266216 -0.254665 -0.232108 -0.220943 -0.165073 -0.035826 0.007101 0.013007 0.045492 0.064983 0.071470 0.078440 0.082902 0.100947 0.108212 0.110554 0.124796 0.135070 0.140422 0.151120 0.160831 0.165857 0.173165 0.184110 0.192941 0.207632 0.210116 0.224016 0.238195 0.247676 0.275381 0.303371 0.306962 0.326500 0.338649 0.339914 0.355909 0.373767 0.387744 0.394794 0.421009 0.431073 0.441631 0.458801 0.464100 0.470522 0.491275 0.510140 0.524147 0.537748 0.579754 0.596168 0.610917 0.636960 0.655790 0.670324 0.679409 0.712264 0.740489 0.754948 0.769653 0.811000 0.826636 0.853973 0.868555 0.890576 0.910771 0.936546 0.953167 0.954783 0.977167 0.980351 0.996496 1.010737 1.029599 1.052656 1.086794 1.105570 1.131581 1.166850 1.196481 1.258468 1.265235 1.347003 1.402117 1.416038 1.468939 1.538370 1.692648 4.638927 4.675104 4.728948 6.195341 22.475847 22.556453 22.605920 22.649371 22.674330 31.435717 31.467348 41.407876 41.489534 41.514363 166.546363 106.132845 29.118411 29.117477 29.119125 22.049293 22.050165 15.958242 15.957476 15.960229 15.957570 15.957835 15.605775 14.672801 14.669602 14.674840 2.516287 2.717420 2.843540 1.847808 1.741375 1.466000 1.575844 1.682357 1.616633 1.872365 1.290111 1.450769 1.835320 1.163332 1.322345 1.284365 1.201880 1.492244 1.512126 1.946860 1.267496 1.402598 2.103986 1.291402 1.439266 2.024454 1.208633 1.206748 2.203307 2.292762 1.843054 2.349022 2.117430 1.666833 3.018015 2.021685 2.063977 1.772082 1.686198 1.344274 1.617546 1.235401 1.367672 1.356385 1.471284 1.253281 1.865158 1.155318 1.568403 1.258401 1.373182 1.450292 1.354893 1.599536 1.362627 1.372038 1.589152 1.670482 1.540276 1.283708 1.475372 1.758717 1.458048 1.547332 1.527363 1.920903 1.972058 1.678307 2.070366 2.214113 2.273710 1.982846 2.775208 2.642954 2.119209 2.412816 1.972631 2.168034 2.112216 2.120079 2.281376 2.298443 2.591363 2.327654 2.347231 2.164318 2.535697 2.423492 2.383133 2.748000 2.579509 3.050999 2.777899 2.972701 2.930977 3.185383 2.786758 2.904285 3.114719 2.755627 3.011653 2.810431 3.000353 2.717879 2.978262 2.688905 2.725094 2.767653 2.683789 2.734671 2.954725 3.018283 3.253442 3.872239 3.651610 3.316393 4.891385 4.967848 11.472235 11.495700 11.527608 25.393122 57.415669 57.410304 57.397587 57.385887 57.374503 80.072087 80.074133 105.856231 105.849853 105.848162 431.360242 8.715953139504D+02 PT3446S 2018-03-23T20:43:38.000+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 P O O O N N C C C C C H H H H H H H H H H H H H H H 1.340040 -0.718052 -0.700049 -0.613783 -0.605549 -0.513421 -0.392304 -0.513483 -0.345439 -0.385935 -0.445923 0.214310 0.236391 0.289387 0.195941 0.238603 0.205230 0.183863 0.216251 0.203732 0.299614 0.293593 0.399925 0.396045 0.265669 0.255342 0.00000 -13.96065 -9.97471 -9.92329 -9.91421 -9.89753 -9.89117 -6.45561 -4.67278 -4.67214 -4.66972 -0.95949 -0.92067 -0.87036 -0.85147 -0.78879 -0.73216 -0.67349 -0.62110 -0.57696 -0.53676 -0.52383 -0.48533 -0.47327 -0.46592 -0.44878 -0.43462 -0.41189 -0.38548 -0.37462 -0.36611 -0.36225 -0.34720 -0.33869 -0.31997 -0.30742 -0.30433 -0.29292 -0.28717 -0.28277 -0.26622 -0.25466 -0.23211 -0.22094 -0.16507 -0.03583 0.00710 0.01301 0.04549 0.06498 0.07147 0.07844 0.08290 0.10095 0.10821 0.11055 0.12480 0.13507 0.14042 0.15112 0.16083 0.16586 0.17317 0.18411 0.19294 0.20763 0.21012 0.22402 0.23820 0.24768 0.27538 0.30337 0.30696 0.32650 0.33865 0.33991 0.35591 0.37377 0.38774 0.39479 0.42101 0.43107 0.44163 0.45880 0.46410 0.47052 0.49128 0.51014 0.52415 0.53775 0.57975 0.59617 0.61092 0.63696 0.65579 0.67032 0.67941 0.71226 0.74049 0.75495 0.76965 0.81100 0.82664 0.85397 0.86856 0.89058 0.91077 0.93655 0.95317 0.95478 0.97717 0.98035 0.99650 1.01074 1.02960 1.05266 1.08679 1.10557 1.13158 1.16685 1.19648 1.25847 1.26523 1.34700 1.40212 1.41604 1.46894 1.53837 1.69265 4.63893 4.67510 4.72895 6.19534 22.47585 22.55645 22.60592 22.64937 22.67433 31.43572 31.46735 41.40788 41.48953 41.51436 166.54636 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 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 -76.48403 -18.78900 -18.77257 -18.73964 -14.03167 -13.96065 -9.97471 -9.92329 -9.91421 -9.89753 -9.89117 -6.45561 -4.67278 -4.67214 -4.66972 -0.95949 -0.92067 -0.87036 -0.85147 -0.78879 -0.73216 -0.67349 -0.62110 -0.57696 -0.53676 -0.52383 -0.48533 -0.47327 -0.46592 -0.44878 -0.43462 -0.41189 -0.38548 -0.37462 -0.36611 -0.36225 -0.34720 -0.33869 -0.31997 -0.30742 -0.30433 -0.29292 -0.28717 -0.28277 -0.26622 -0.25466 -0.23211 -0.22094 -0.16507 -0.03583 0.00710 0.01301 0.04549 0.06498 0.07147 0.07844 0.08290 0.10095 0.10821 0.11055 0.12480 0.13507 0.14042 0.15112 0.16083 0.16586 0.17317 0.18411 0.19294 0.20763 0.21012 0.22402 0.23820 0.24768 0.27538 0.30337 0.30696 0.32650 0.33865 0.33991 0.35591 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-0.01998 -0.00233 -0.06589 0.00108 0.00004 0.00174 -0.00352 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74230 1.22724 0.95464 1.02707 1.04140 0.29755 1.82922 1.83272 1.82723 0.16546 0.16443 0.16639 0.55274 0.59730 0.52457 0.23441 0.28703 0.27480 1.13238 0.85952 0.93538 0.95591 1.22617 1.06818 1.13738 0.52776 0.34460 0.50342 1.13243 0.85939 0.94201 0.96755 1.16038 1.10341 1.15299 0.47492 0.37582 0.49016 1.13273 0.85904 0.96679 1.00600 1.05093 1.09012 1.16907 0.42539 0.44541 0.47748 1.15927 0.83122 0.82127 0.79033 0.97740 0.97920 1.12895 0.25586 0.27089 0.43755 1.15930 0.83124 0.83569 0.73233 1.18366 0.93931 0.95610 0.51845 0.21897 0.17462 1.17429 0.81420 0.72199 0.63256 0.85494 0.88998 0.91396 0.04900 0.17400 0.18283 1.17436 0.81415 0.70918 0.73590 0.82566 0.82371 0.94096 0.06780 0.10154 0.29683 1.17427 0.81423 0.72096 0.62879 0.84545 0.91993 0.89986 0.03372 0.16240 0.15331 1.17434 0.81420 0.72599 0.61171 0.86208 0.88849 0.89626 0.05222 0.15638 0.18169 1.17436 0.81430 0.72978 0.62139 0.89383 0.79775 0.92374 0.13887 0.10343 0.22791 0.51162 0.27969 0.50978 0.25142 0.50993 0.18715 0.51303 0.29684 0.50762 0.25134 0.51262 0.28978 0.51245 0.31060 0.51638 0.26755 0.51507 0.28322 0.49356 0.19370 0.49292 0.18319 0.47045 0.13912 0.44660 0.14192 0.50167 0.21685 0.50269 0.23091 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 P O O O N N C C C C C H H H H H H H H H H H H H H H 1.253496 -0.690703 -0.659063 -0.622959 -0.651951 -0.549670 -0.407755 -0.490074 -0.352931 -0.363358 -0.425367 0.208693 0.238800 0.302921 0.190132 0.241045 0.197603 0.176951 0.216076 0.201702 0.312731 0.323889 0.390430 0.411485 0.281476 0.266401 0.00000 8.64774294e-01 -2.00521330e+00 -1.02864606e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1980 -5.0967 -2.6146 6.1355 -83.3252 -72.2619 -77.1826 0.9029 -7.6434 -3.2918 -5.7353 5.3280 0.4073 0.9029 -7.6434 -3.2918 88.7705 -51.4737 8.6426 36.1242 -49.4632 -10.4095 -15.5327 -21.6609 -14.2203 -6.8740 -3056.0455 -697.9565 -313.6451 12.0429 42.7393 -72.7061 -57.8747 88.7825 -12.9577 -517.0266 -478.4193 -178.2587 -21.1181 -0.4512 -68.5829 0 -875.2053544 6.574E-9 3.428E-5 -4.2640468,3.9612311,0.3028158,0.6712714,-5.6826914,-2.4473606 C01 [X(C5H15N2O3P1)] 0.8647743 -2.0052133 -1.0286461 @ -0.000089405 0.000025622 -0.000014606 0.000006787 -0.000027109 -0.000012787 0.000030379 -0.000129094 -0.000030108 0.000042853 -0.000035686 -0.000003262 -0.000021344 0.000038238 -0.000031337 -0.000043725 0.000057839 -0.000009576 -0.000048273 0.000050563 -0.000045714 0.000023226 -0.000024029 0.000064737 0.000012805 -0.000057410 0.000023703 0.000005288 0.000021931 -0.000033712 0.000033738 -0.000094796 -0.000007200 0.000008984 -0.000009990 0.000009775 0.000019721 -0.000009697 0.000006617 0.000007252 -0.000004751 -0.000012973 -0.000004775 0.000013615 0.000000172 0.000010079 0.000028282 -0.000000673 -0.000008555 0.000002756 -0.000000047 0.000004147 -0.000006024 0.000001187 -0.000003506 0.000000135 -0.000000956 0.000004161 0.000011801 0.000003931 0.000007145 0.000005667 0.000007337 -0.000000468 0.000001650 0.000012658 -0.000001625 0.000018715 0.000014984 -0.000013974 0.000132548 0.000040095 0.000013226 -0.000000545 -0.000009052 0.000005859 -0.000010230 0.000026809 167.03886099999994 AuxInfo=1/0/N:9,10,7,11,8,6,5,2,3,4,1/E:(8,9)/CRV:10.1,11.4/rA:26P4OOO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s5s7;s7;s9;s6s10;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000281245 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C5H15N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.03886099999994 0 1 AuxInfo=1/0/N:9,10,7,11,8,6,5,2,3,4,1/E:(8,9)/CRV:10.1,11.4/rA:26P4OOO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s5s7;s7;s9;s6s10;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29214.inp" -scrdir="/scratch/" chk=000281245-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 000281245 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 31 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1 0 0 0 2 2 0 0 0 0 0 1 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 (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| 0.000189 0.000055 0.085967 0.033692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.561131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.1862358700 148 336 148 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 26 26 26 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 0 167.03886099999994 AuxInfo=1/0/N:9,10,7,11,8,6,5,2,3,4,1/E:(8,9)/CRV:10.1,11.4/rA:26P4OOO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s5s7;s7;s9;s6s10;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.747280 0.000000 1.725143 2.769185 0.000000 1.593114 2.809877 2.788805 0.000000 2.709903 3.240300 2.707630 4.163695 0.000000 5.557635 6.771749 6.722131 4.528107 6.903723 0.000000 2.855940 4.117663 3.580410 3.430795 2.504626 4.565172 0.000000 1.921784 2.751463 2.788294 3.091917 1.480332 5.550783 1.542207 0.000000 3.387884 4.579164 4.545482 3.318830 3.885281 3.161278 1.545536 2.578538 0.000000 4.738185 6.075840 5.667349 4.439026 5.075195 2.575012 2.571903 3.954005 1.543456 0.000000 5.672233 6.886209 6.801296 5.018093 6.429116 1.474866 3.962370 5.157923 2.580755 1.557635 0.000000 3.825993 4.897409 4.388852 4.532550 2.678910 5.172652 1.111145 2.158499 2.179818 2.824593 4.284452 0.000000 2.969381 4.505422 3.238786 3.411862 2.791826 4.685079 1.108731 2.184514 2.183554 2.784482 4.225174 1.783497 0.000000 2.462318 2.693339 3.658094 3.491498 2.172292 5.653964 2.184889 1.106246 2.735457 4.208513 5.218608 2.591075 3.095974 0.000000 3.834316 4.648749 5.184478 3.881867 4.155507 3.538812 2.182156 2.823075 1.110468 2.178340 2.832898 2.511956 3.098537 2.529287 0.000000 2.908110 4.150741 4.211580 2.406030 4.195309 2.802357 2.172354 2.793724 1.107225 2.176699 2.784214 3.088699 2.543929 2.982104 1.784808 0.000000 4.784323 6.321082 5.430416 4.409933 5.194451 2.818846 2.782052 4.221996 2.181151 1.110159 2.184537 3.133699 2.533420 4.725243 3.095716 2.546474 0.000000 5.414882 6.669191 6.250565 5.358138 5.213232 3.497304 2.836859 4.275439 2.186777 1.111349 2.188858 2.635472 3.146063 4.473434 2.516590 3.097761 1.784209 0.000000 6.658301 7.940577 7.665519 6.004623 7.251945 2.098666 4.751188 6.072280 3.521120 2.184433 1.106969 4.923056 4.896204 6.188970 3.798395 3.817226 2.536196 2.455591 0.000000 5.940699 6.923423 7.242073 5.382952 6.611333 2.099897 4.262456 5.291569 2.804773 2.186491 1.108212 4.486254 4.772424 5.119242 2.602655 3.093327 3.096326 2.539293 1.773386 0.000000 3.575653 4.256973 3.421872 4.905650 1.025191 7.119037 2.558139 2.113728 4.057254 5.012806 6.471842 2.345365 2.752261 2.790215 4.361969 4.577810 5.086866 4.957640 7.178701 6.689707 0.000000 3.136972 3.094044 3.170827 4.690527 1.025716 7.669683 3.385268 2.119811 4.638958 5.924201 7.209922 3.492614 3.792531 2.392585 4.725797 4.908160 6.136975 6.037867 8.075680 7.281480 1.706427 0.000000 2.341768 0.990488 3.189991 2.993068 4.167090 7.162417 4.973056 3.688990 5.304033 6.766475 7.453498 5.819274 5.276408 3.637324 5.395069 4.719200 6.969478 7.448347 8.521688 7.503666 5.187459 3.997643 0.000000 2.207380 3.062952 1.022539 3.535706 1.925799 7.107490 3.351857 2.497997 4.584167 5.696931 6.976625 3.942904 3.071281 3.420605 5.160757 4.493855 5.506864 6.109196 7.803862 7.374278 2.549025 2.404334 3.681871 0.000000 4.911355 5.987384 6.214617 3.796728 6.524176 1.024809 4.376801 5.107186 2.966290 2.912026 2.119186 5.120967 4.592779 5.128931 3.253984 2.329262 3.251281 3.914277 2.991715 2.437617 6.877612 7.210827 6.308280 6.671132 0.000000 5.698365 7.069848 6.654267 4.579624 7.117346 1.025106 4.806813 5.852826 3.600299 2.889420 2.111876 5.465422 4.686025 6.130702 4.213471 3.171511 2.722775 3.844799 2.438235 2.989827 7.305480 7.951503 7.421550 7.093863 1.692645 0.000000 C5H15N2O3P 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 0 167.03886099999994 AuxInfo=1/0/N:9,10,7,11,8,6,5,2,3,4,1/E:(8,9)/CRV:10.1,11.4/rA:26P4OOO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s5s7;s7;s9;s6s10;s7;s7;s8;s9;s9;s10;s10;s11;s11;s5;s5;s2;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4826508 0.4524177 0.3901718 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= 5050 NPrTT= 24585 LenC2= 4681 LenP2D= 15404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -874.692941418605 -874.424312771316 0.268628647289 -874.823938076847 -0.399625305531 -873.823705392321 1.000232684526 -875.164294584621 -1.340589192300 -875.196144600198 -0.031850015578 -875.204496045396 -0.008351445197 -875.205256842893 -0.000760797497 -875.205364604148 -0.000107761255 -875.205371043480 -0.000006439332 -875.205323885798 0.000047157681 -875.205322510023 0.000001375775 -875.205324221425 -0.000001711402 -875.205324273053 -0.000000051628 -875.205324301688 -0.000000028635 -875.205324302446 -0.000000000758 -875.205324302600 -0.000000000154 -875.205324302612 -0.000000000012 -875.205324302605 0.000000000006 -875.205324303 19 8.715954506037e+02 -3.631409934140e+03 1.099422923364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.99D-15 1.23D-09 XBig12= 1.20D+02 3.26D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.99D-15 1.23D-09 XBig12= 3.96D+01 1.48D+00. 78 vectors produced by pass 2 Test12= 5.99D-15 1.23D-09 XBig12= 6.44D-02 4.84D-02. 78 vectors produced by pass 3 Test12= 5.99D-15 1.23D-09 XBig12= 1.69D-05 4.56D-04. 38 vectors produced by pass 4 Test12= 5.99D-15 1.23D-09 XBig12= 1.99D-09 5.26D-06. 4 vectors produced by pass 5 Test12= 5.99D-15 1.23D-09 XBig12= 1.60D-13 5.64D-08. 1 vectors produced by pass 6 Test12= 5.99D-15 1.23D-09 XBig12= 9.58D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.900 -1.896 104.432 2.458 0.190 85.050 168.307 -16.378 184.639 5.712 -5.177 156.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.300S 2018-03-23T20:47:12.000+01:00 -76.48403 -18.78900 -18.77256 -18.73964 -14.03166 -13.96064 -9.97471 -9.92328 -9.91421 -9.89753 -9.89117 -6.45561 -4.67278 -4.67214 -4.66972 -0.95948 -0.92066 -0.87037 -0.85147 -0.78879 -0.73216 -0.67350 -0.62110 -0.57696 -0.53676 -0.52383 -0.48533 -0.47327 -0.46592 -0.44878 -0.43462 -0.41190 -0.38547 -0.37462 -0.36611 -0.36224 -0.34720 -0.33869 -0.31997 -0.30742 -0.30433 -0.29292 -0.28717 -0.28277 -0.26621 -0.25466 -0.23211 -0.22095 -0.16507 -0.03583 0.00708 0.01303 0.04550 0.06499 0.07147 0.07844 0.08291 0.10095 0.10821 0.11056 0.12480 0.13508 0.14043 0.15112 0.16084 0.16586 0.17317 0.18411 0.19294 0.20764 0.21012 0.22402 0.23819 0.24768 0.27538 0.30338 0.30696 0.32652 0.33867 0.33993 0.35591 0.37378 0.38776 0.39483 0.42102 0.43108 0.44164 0.45882 0.46411 0.47056 0.49128 0.51016 0.52414 0.53775 0.57976 0.59619 0.61092 0.63697 0.65579 0.67033 0.67941 0.71227 0.74050 0.75493 0.76966 0.81103 0.82665 0.85395 0.86856 0.89059 0.91078 0.93655 0.95317 0.95478 0.97717 0.98035 0.99650 1.01074 1.02960 1.05265 1.08680 1.10557 1.13159 1.16686 1.19648 1.25847 1.26524 1.34699 1.40211 1.41604 1.46896 1.53836 1.69265 4.63891 4.67511 4.72895 6.19533 22.47585 22.55645 22.60592 22.64937 22.67433 31.43573 31.46735 41.40788 41.48954 41.51436 166.54636 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 P O O O N N C C C C C H H H H H H H H H H H H H H H 1.253525 -0.690727 -0.659061 -0.622942 -0.651949 -0.549698 -0.407472 -0.490101 -0.353026 -0.363411 -0.425227 0.208619 0.238725 0.302936 0.190121 0.241056 0.197609 0.176947 0.216051 0.201665 0.312718 0.323886 0.390427 0.411467 0.281472 0.266389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O N N C C C C C 1.253525 -0.300301 -0.247594 -0.622942 -0.015345 -0.001837 0.039873 -0.187164 0.078151 0.011145 -0.007510 0.00000 -7.06943237e-01 2.21270930e+00 -6.56443612e-01 1.13899693e+02 -1.89562295e+00 1.04432019e+02 2.45844645e+00 1.89814626e-01 8.50499275e+01 -21.2174 -11.7657 -3.7033 -0.0014 -0.0009 0.0004 21.0917 24.7106 41.4674 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 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 20.4298 23.9884 41.2115 109.4577 129.2877 130.3704 158.7927 187.9623 214.8044 230.8801 246.2231 267.9487 294.0283 314.3480 332.5430 351.7169 389.9957 432.5407 459.8177 516.6089 590.8457 622.9615 676.6986 735.3303 747.2641 757.5973 818.6039 824.9514 849.6337 927.4966 961.9830 989.9285 1001.4897 1029.1726 1045.4883 1068.0261 1091.1434 1106.0493 1122.2581 1174.9758 1185.9079 1202.0867 1254.0874 1271.5371 1290.7064 1307.6558 1318.2075 1337.5568 1343.7414 1351.3455 1371.8278 1455.3732 1457.1098 1461.9489 1484.5602 1623.7375 1645.4491 2949.2863 2954.0407 2961.9429 2977.8949 3004.2515 3010.2844 3023.7517 3038.3619 3044.4154 3082.6003 3455.4766 3457.1270 3580.4563 3582.3464 3597.2315 4.4438 4.8922 3.4236 3.0824 2.4874 1.8752 3.7760 4.1489 2.5195 2.7688 2.1338 1.5475 1.9407 3.8364 1.6336 2.4466 3.1263 3.0773 3.2933 2.5287 3.2439 1.5211 6.6960 1.6709 2.9697 1.3587 1.4085 1.1597 1.7283 1.8933 2.0534 1.3978 1.5918 3.2429 3.2900 1.6682 2.3677 1.5260 2.7634 1.3583 1.3954 1.6017 1.3565 1.3056 1.2771 1.1127 1.3344 1.1745 1.2828 1.3348 1.4641 1.0901 1.0873 1.0727 1.0929 1.0916 1.0890 1.0595 1.0606 1.0642 1.0642 1.0927 1.0944 1.0907 1.1032 1.1036 1.0624 1.0454 1.0449 1.0974 1.0987 1.0661 0.0011 0.0017 0.0034 0.0218 0.0245 0.0188 0.0561 0.0864 0.0685 0.0870 0.0762 0.0655 0.0989 0.2234 0.1064 0.1783 0.2802 0.3392 0.4103 0.3976 0.6672 0.3478 1.8066 0.5323 0.9770 0.4595 0.5561 0.4650 0.7351 0.9596 1.1196 0.8071 0.9407 2.0238 2.1188 1.1212 1.6609 1.0999 2.0506 1.1048 1.1562 1.3636 1.2570 1.2437 1.2536 1.1210 1.3662 1.2381 1.3648 1.4362 1.6233 1.3604 1.3601 1.3508 1.4192 1.6957 1.7373 5.4297 5.4528 5.5008 5.5601 5.8107 5.8430 5.8757 6.0004 6.0264 5.9479 7.3545 7.3578 8.2888 8.3077 8.1278 1.9302 1.9112 1.9063 0.3664 5.1120 0.4471 1.8477 21.8434 38.0822 3.8253 27.0523 24.7966 15.1065 23.9625 4.2983 98.4390 46.3802 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