Gaussian 09 GINC-KIMIK2032 CBGUSER 000216244 EM64L-G09RevD.01 22-Nov-2017 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 164.07519999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2)(4,5)(7,8)(10,11)/rA:26OOOONNCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s2s7;s3s8;s4s10s11;s7;s8;s9;s10;s11;s12;s5;s5;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19395.inp" -scrdir="/scratch/" chk=000216244.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216244 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 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 9 23 10 24 11 25 12 26 7 19 20 8 21 22 9 10 13 9 11 14 15 12 16 12 17 18 1.4391 0.9748 1.4364 0.989 1.4383 0.9865 1.4421 0.9823 1.4836 1.0204 1.0165 1.4835 1.0146 1.0149 1.5481 1.5452 1.1264 1.5457 1.5516 1.1281 1.1098 1.5456 1.116 1.5419 1.1175 1.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 9 10 11 12 7 7 19 8 8 21 5 5 5 9 9 10 6 6 6 9 9 11 1 1 1 7 7 8 2 2 2 7 7 12 3 3 3 8 8 12 4 4 4 10 10 11 1 2 3 4 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 12 12 12 12 12 12 23 24 25 26 19 20 20 21 22 22 9 10 13 10 13 13 9 11 14 11 14 14 7 8 15 8 15 15 7 12 16 12 16 16 8 12 17 12 17 17 10 11 18 11 18 18 111.0313 109.8424 109.5445 109.7546 109.7664 111.4551 106.8226 112.195 111.2621 108.2789 113.8703 108.4466 107.2981 109.3124 108.8919 108.9108 114.4578 107.0116 107.4954 111.508 108.3329 107.7761 103.4473 109.7178 108.9535 109.9868 112.2182 112.1449 109.2048 102.9306 107.9013 114.6401 111.6877 109.929 107.0512 102.9053 108.707 116.3789 111.8342 109.3384 105.9595 102.8078 109.8823 117.4433 110.1953 110.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 23 23 23 24 24 24 25 25 25 26 26 26 19 19 19 20 20 20 21 21 21 22 22 22 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 6 6 6 11 11 11 14 14 14 6 6 6 9 9 9 14 14 14 2 2 2 7 7 7 16 16 16 3 3 3 8 8 8 17 17 17 1 1 1 2 2 2 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 8 15 7 12 16 8 12 17 10 11 18 9 10 13 9 10 13 9 11 14 9 11 14 1 8 15 1 8 15 1 8 15 2 12 16 2 12 16 2 12 16 1 7 15 1 7 15 1 7 15 3 12 17 3 12 17 3 12 17 4 11 18 4 11 18 4 11 18 4 10 18 4 10 18 4 10 18 166.7278 -75.948 47.177 -48.4164 -170.6212 73.1677 62.2343 -174.6007 -58.735 81.1359 -155.0437 -37.8925 68.9251 -169.1472 -51.6493 -49.2168 72.711 -169.7911 48.0777 -76.003 168.4537 -73.4051 162.5142 46.9709 -56.9258 -174.0612 60.3586 -178.3739 64.4907 -61.0895 62.7511 -54.3844 -179.9646 69.6205 -175.5153 -49.6425 -165.705 -50.8408 75.0321 -46.8417 68.0225 -166.1046 65.9489 179.104 -55.274 -172.4031 -59.2479 66.374 -53.9609 59.1942 -175.1839 -79.245 166.3696 39.7209 154.8856 40.5003 -86.1485 36.1107 -78.2746 155.0766 -94.2204 151.6805 24.6014 147.3145 33.2153 -93.8637 20.5326 -93.5665 139.3544 99.6195 -144.5452 -17.4025 -143.6738 -27.8384 99.3042 -15.7927 100.0426 -132.8148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 25494 LenC2= 4832 LenP2D= 16855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.68D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00360 0.00523 0.00554 0.00671 0.00754 0.00914 0.01170 0.01515 0.01876 0.01911 0.02257 0.03275 0.03777 0.04100 0.04533 0.04718 0.04740 0.04817 0.05307 0.05551 0.05628 0.05758 0.05804 0.06289 0.06606 0.06840 0.07038 0.07266 0.09942 0.10714 0.11114 0.15761 0.15847 0.15988 0.15996 0.16006 0.16162 0.16293 0.16481 0.16682 0.16730 0.17466 0.17995 0.18821 0.20384 0.26073 0.26537 0.26652 0.27976 0.28256 0.29337 0.30853 0.31101 0.31690 0.31874 0.32274 0.32575 0.34055 0.34638 0.39290 0.39839 0.40230 0.41133 0.44284 0.44867 0.45155 0.45214 0.49774 0.50042 0.50867 0.52116 RFO step: Lambda=-5.99063379D-07. 1 2 3 0.00174903 0.00000741 0.00000000 0.00000727 0.00000258 0.00000258 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 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 A46 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.77731 1.87556 2.76372 1.89288 2.75489 1.88931 2.76580 1.87671 2.79753 1.93953 1.94545 2.78799 1.93285 1.92655 2.91258 2.91648 2.09405 2.93047 2.94829 2.09515 2.11126 2.90702 2.10956 2.89689 2.10836 2.10083 1.88247 1.82210 1.82087 1.85867 1.96287 1.96625 1.92439 2.04709 2.06340 2.01217 2.03749 1.88068 1.86043 1.90773 1.87795 1.89528 2.00532 1.89079 1.85289 1.96074 1.87678 1.86956 1.86441 1.94776 1.91704 1.91411 1.91649 1.90373 1.91113 1.87701 1.90798 1.97854 1.90334 1.88474 1.88516 1.91377 1.92561 1.94491 1.90711 1.88756 1.90565 1.89497 1.93085 1.92472 1.89956 1.90821 -3.02362 -0.93163 1.18193 -0.62686 -2.78379 1.45731 0.74361 2.86612 -1.33988 0.92419 3.02327 -1.16591 1.28568 -2.84432 -0.81265 -0.90219 1.25100 -3.00052 0.94955 -1.25888 3.02130 -1.58696 2.48779 0.48479 -1.03072 3.13895 1.04728 3.11327 0.99975 -1.09192 1.05826 -1.05526 3.13626 0.93610 3.03201 -1.15091 -3.11675 -1.02084 1.07942 -1.07265 1.02326 3.12351 1.05989 3.12233 -1.06140 -3.05124 -0.98880 1.11066 -0.99843 1.06401 -3.11972 -0.99658 -3.09971 1.09859 3.05256 0.94943 -1.13546 0.99547 -1.10766 3.09064 -1.11341 3.08906 0.99589 3.05457 0.97386 -1.11931 0.94379 -1.13692 3.05309 1.19718 -2.99880 -0.91086 -2.99976 -0.91256 1.17538 -0.90330 1.18390 -3.01134 -0.00007 0.00002 0.00010 0.00016 0.00011 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00009 -0.00006 0.00003 0.00007 0.00001 0.00004 0.00006 -0.00001 0.00001 0.00010 -0.00005 0.00006 -0.00002 0.00001 -0.00004 0.00009 0.00003 0.00006 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00003 0.00010 0.00000 -0.00006 -0.00001 0.00002 0.00000 0.00006 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00006 -0.00003 -0.00001 0.00003 0.00005 0.00001 0.00001 0.00004 -0.00003 0.00003 0.00005 0.00005 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00005 0.00001 -0.00002 -0.00003 -0.00006 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00006 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00010 0.00022 -0.00012 0.00025 -0.00024 0.00020 0.00003 0.00024 0.00001 0.00004 0.00004 -0.00002 -0.00005 -0.00009 -0.00024 -0.00002 -0.00015 -0.00015 0.00003 0.00011 -0.00026 0.00011 -0.00009 -0.00004 -0.00002 -0.00049 0.00009 0.00040 -0.00042 -0.00005 -0.00033 -0.00013 0.00013 0.00023 0.00023 -0.00027 -0.00002 0.00002 -0.00034 0.00023 0.00046 -0.00049 0.00033 0.00018 -0.00019 0.00031 -0.00010 0.00030 0.00001 -0.00012 0.00017 -0.00030 -0.00007 0.00007 -0.00011 0.00000 0.00038 -0.00041 0.00008 0.00002 -0.00039 0.00004 0.00038 -0.00033 0.00028 -0.00027 0.00025 -0.00009 0.00020 0.00013 -0.00022 0.00159 0.00200 0.00183 -0.00105 -0.00148 -0.00151 0.00295 0.00320 0.00333 0.00174 0.00197 0.00180 0.00061 -0.00005 0.00047 0.00108 0.00042 0.00095 -0.00139 -0.00104 -0.00117 -0.00249 -0.00214 -0.00227 0.00024 -0.00005 0.00012 0.00075 0.00046 0.00062 0.00026 -0.00003 0.00014 0.00057 0.00072 0.00077 -0.00002 0.00013 0.00019 0.00033 0.00048 0.00053 -0.00064 -0.00015 -0.00045 -0.00075 -0.00026 -0.00056 -0.00079 -0.00030 -0.00060 -0.00139 -0.00116 -0.00152 -0.00086 -0.00063 -0.00100 -0.00106 -0.00083 -0.00120 -0.00032 -0.00058 -0.00051 -0.00057 -0.00082 -0.00075 -0.00034 -0.00060 -0.00053 0.00114 0.00108 0.00122 0.00115 0.00109 0.00124 0.00115 0.00109 0.00123 -0.00029 0.00009 0.00014 0.00019 0.00003 -0.00009 -0.00007 0.00001 0.00000 -0.00005 -0.00007 -0.00034 -0.00032 -0.00026 0.00004 0.00026 0.00002 0.00013 0.00016 -0.00003 0.00004 0.00033 -0.00014 0.00004 -0.00003 0.00008 -0.00045 0.00045 0.00015 0.00025 -0.00011 0.00014 -0.00001 0.00143 0.00130 0.00140 0.00023 -0.00022 0.00001 -0.00007 0.00009 -0.00005 -0.00044 0.00085 -0.00016 -0.00033 -0.00011 0.00022 0.00033 -0.00025 0.00003 0.00003 0.00009 -0.00021 -0.00012 0.00027 -0.00011 -0.00017 -0.00005 0.00018 0.00029 0.00019 -0.00028 -0.00024 -0.00013 0.00016 0.00003 -0.00030 0.00015 0.00007 -0.00008 0.00013 0.00672 0.00682 0.00641 -0.00048 -0.00038 -0.00068 0.00307 0.00306 0.00321 -0.00207 -0.00214 -0.00208 0.00081 0.00070 0.00053 0.00079 0.00068 0.00052 0.00129 0.00137 0.00079 -0.00617 -0.00609 -0.00667 0.00001 0.00009 0.00028 0.00019 0.00028 0.00046 0.00024 0.00032 0.00051 -0.00002 0.00013 0.00021 0.00006 0.00022 0.00029 0.00011 0.00026 0.00034 -0.00146 -0.00119 -0.00119 -0.00094 -0.00067 -0.00067 -0.00093 -0.00066 -0.00066 0.00081 0.00053 0.00056 0.00097 0.00070 0.00073 0.00115 0.00088 0.00091 -0.00032 -0.00002 -0.00017 -0.00025 0.00005 -0.00010 -0.00021 0.00010 -0.00005 -0.00077 -0.00087 -0.00085 -0.00044 -0.00054 -0.00051 -0.00063 -0.00074 -0.00071 -0.00036 0.00019 0.00035 0.00008 0.00028 -0.00033 0.00013 0.00004 0.00024 -0.00004 -0.00002 -0.00030 -0.00034 -0.00031 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00015 0.00008 -0.00002 -0.00005 -0.00007 0.00006 -0.00094 0.00054 0.00055 -0.00017 -0.00017 -0.00018 -0.00013 0.00156 0.00152 0.00162 -0.00004 -0.00025 0.00003 -0.00040 0.00032 0.00040 -0.00093 0.00118 0.00003 -0.00052 0.00020 0.00012 0.00063 -0.00024 -0.00009 0.00021 -0.00021 -0.00029 -0.00005 0.00015 -0.00010 0.00022 -0.00047 0.00025 0.00031 -0.00020 -0.00024 0.00015 -0.00046 0.00044 -0.00025 -0.00005 0.00007 0.00028 0.00005 -0.00010 0.00831 0.00882 0.00824 -0.00153 -0.00186 -0.00219 0.00602 0.00627 0.00653 -0.00033 -0.00017 -0.00028 0.00141 0.00064 0.00101 0.00188 0.00111 0.00147 -0.00010 0.00033 -0.00038 -0.00866 -0.00823 -0.00894 0.00025 0.00004 0.00039 0.00094 0.00073 0.00109 0.00050 0.00029 0.00065 0.00054 0.00084 0.00098 0.00004 0.00035 0.00048 0.00043 0.00073 0.00087 -0.00210 -0.00134 -0.00165 -0.00169 -0.00092 -0.00123 -0.00172 -0.00095 -0.00126 -0.00058 -0.00062 -0.00096 0.00011 0.00007 -0.00027 0.00008 0.00004 -0.00029 -0.00064 -0.00060 -0.00068 -0.00082 -0.00078 -0.00086 -0.00055 -0.00050 -0.00058 0.00037 0.00020 0.00037 0.00071 0.00055 0.00072 0.00051 0.00035 0.00052 2.77694 1.87575 2.76407 1.89296 2.75517 1.88898 2.76594 1.87676 2.79777 1.93949 1.94543 2.78769 1.93251 1.92624 2.91254 2.91650 2.09405 2.93046 2.94830 2.09514 2.11141 2.90710 2.10954 2.89684 2.10830 2.10089 1.88153 1.82264 1.82141 1.85850 1.96270 1.96607 1.92425 2.04865 2.06493 2.01379 2.03745 1.88043 1.86045 1.90733 1.87827 1.89568 2.00439 1.89197 1.85291 1.96022 1.87698 1.86968 1.86503 1.94753 1.91695 1.91432 1.91629 1.90344 1.91107 1.87717 1.90788 1.97876 1.90287 1.88499 1.88547 1.91357 1.92536 1.94506 1.90665 1.88800 1.90541 1.89492 1.93091 1.92500 1.89961 1.90811 -3.01531 -0.92281 1.19017 -0.62839 -2.78566 1.45511 0.74963 2.87239 -1.33335 0.92386 3.02310 -1.16619 1.28709 -2.84368 -0.81165 -0.90031 1.25210 -2.99905 0.94945 -1.25855 3.02092 -1.59562 2.47957 0.47585 -1.03047 3.13899 1.04767 3.11421 1.00048 -1.09083 1.05877 -1.05496 3.13690 0.93664 3.03286 -1.14994 -3.11670 -1.02049 1.07990 -1.07222 1.02399 3.12438 1.05778 3.12099 -1.06305 -3.05293 -0.98972 1.10943 -1.00015 1.06305 -3.12098 -0.99716 -3.10033 1.09763 3.05267 0.94950 -1.13573 0.99556 -1.10761 3.09034 -1.11405 3.08847 0.99522 3.05375 0.97308 -1.12017 0.94325 -1.13743 3.05251 1.19755 -2.99860 -0.91049 -2.99905 -0.91201 1.17610 -0.90278 1.18425 -3.01082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000038 0.008055 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726969e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 9 23 10 24 11 25 12 26 7 19 20 8 21 22 9 10 13 9 11 14 15 12 16 12 17 18 1.4697 0.9925 1.4625 1.0017 1.4578 0.9998 1.4636 0.9931 1.4804 1.0264 1.0295 1.4753 1.0228 1.0195 1.5413 1.5433 1.1081 1.5507 1.5602 1.1087 1.1172 1.5383 1.1163 1.533 1.1157 1.1117 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 10 11 12 7 7 19 8 8 21 5 5 5 9 9 10 6 6 6 9 9 11 1 1 1 7 7 8 2 2 2 7 7 12 3 3 3 8 8 12 4 4 4 10 10 11 1 2 3 4 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 12 12 12 12 12 12 23 24 25 26 19 20 20 21 22 22 9 10 13 10 13 13 9 11 14 11 14 14 7 8 15 8 15 15 7 12 16 12 16 16 8 12 17 12 17 17 10 11 18 11 18 18 107.8577 104.3986 104.3279 106.4942 112.4643 112.6578 110.2593 117.2898 118.2243 115.2887 116.7397 107.7547 106.5945 109.3051 107.5985 108.5914 114.8965 108.3344 106.1626 112.3422 107.5313 107.1178 106.8227 111.5986 109.8384 109.6703 109.807 109.0757 109.4994 107.5448 109.3191 113.3622 109.0534 107.9875 108.0117 109.6508 110.3291 111.4351 109.2693 108.1491 109.1859 108.5737 110.6293 110.2786 108.8368 109.3321 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 23 23 23 24 24 24 25 25 25 26 26 26 19 19 19 20 20 20 21 21 21 22 22 22 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 6 6 6 11 11 11 14 14 14 6 6 6 9 9 9 14 14 14 2 2 2 7 7 7 16 16 16 3 3 3 8 8 8 17 17 1 1 1 2 2 2 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 10 10 10 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 8 15 7 12 16 8 12 17 10 11 18 9 10 13 9 10 13 9 11 14 9 11 14 1 8 15 1 8 15 1 8 15 2 12 16 2 12 16 2 12 16 1 7 15 1 7 15 1 7 15 3 12 17 3 12 17 3 12 17 4 11 18 4 11 18 4 11 18 4 10 18 4 10 18 4 10 -173.2406 -53.3787 67.7195 -35.9164 -159.4996 83.4975 42.6057 164.2166 -76.7697 52.9521 173.2207 -66.8018 73.6639 -162.9678 -46.5616 -51.6915 71.6768 -171.917 54.405 -72.1286 173.1075 -90.9263 142.5401 27.7762 -59.0557 179.8485 60.0046 178.3772 57.2814 -62.5626 60.6341 -60.4617 179.6943 53.6348 173.7216 -65.9425 -178.5765 -58.4897 61.8461 -61.4585 58.6283 178.9642 60.7272 178.8964 -60.8138 -174.8231 -56.6539 63.6359 -57.2061 60.9631 -178.747 -57.0995 -177.6001 62.9444 174.8987 54.3981 -65.0573 57.0364 -63.4642 177.0804 -63.7936 176.9902 57.0605 175.014 55.7978 -64.1319 54.0753 -65.1409 174.9294 68.5935 -171.8187 -52.1885 -171.8735 -52.2858 67.3444 -51.7552 67.8325 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07519999999994 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2)(4,5)(7,8)(10,11)/rA:26OOOONNCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s2s7;s3s8;s4s10s11;s7;s8;s9;s10;s11;s12;s5;s5;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768321 0.000000 4.784075 4.424005 0.000000 5.388116 3.048260 3.060480 0.000000 2.809406 2.945632 5.537524 4.763733 0.000000 3.027542 5.629615 2.995108 4.622419 5.078942 0.000000 2.346005 2.431269 4.062518 3.723155 1.483570 3.885790 0.000000 2.441580 4.187904 2.405218 3.683307 3.877602 1.483472 2.534054 0.000000 1.439129 3.770191 3.740585 3.962301 2.540906 2.547274 1.548054 1.545704 0.000000 3.727709 1.436442 3.689601 2.386269 2.457473 4.382484 1.545154 3.017714 2.523117 0.000000 3.815349 3.721545 1.438318 2.332998 4.419137 2.440297 3.006971 1.551618 2.560338 2.638771 0.000000 4.305268 2.333660 2.331702 1.442080 3.868689 3.855099 2.601512 2.628861 2.968862 1.545629 1.541898 0.000000 2.603830 2.583710 3.994507 4.252575 2.112725 4.120463 1.126424 2.720622 2.189637 2.187353 3.291046 2.918018 0.000000 2.639764 4.287665 2.455642 4.291952 4.106034 2.116472 2.751500 1.128083 2.181439 3.408779 2.179186 3.020102 2.454254 0.000000 2.083305 4.182010 4.249000 3.918467 2.848201 2.818845 2.219756 2.216757 1.109769 2.806661 2.892531 3.296268 3.133893 3.126340 0.000000 4.151478 2.072242 4.394184 2.385944 2.656339 4.808898 2.215244 3.629334 2.919871 1.115958 3.178608 2.193214 3.122623 4.253385 2.768167 0.000000 4.350758 4.412025 2.085340 2.283832 5.005121 2.567242 3.730758 2.223994 3.060168 3.222547 1.117515 2.183457 4.232191 3.097565 2.993363 3.411235 0.000000 4.922637 2.338329 2.303888 2.105154 4.411120 4.474091 3.148573 3.217407 3.737965 2.199472 2.194504 1.119721 3.081596 3.237844 4.265893 3.037439 2.999613 0.000000 2.548971 3.782263 6.037627 5.656151 1.020398 5.262936 2.065455 4.173228 2.824187 3.347604 4.997965 4.642042 2.340577 4.245880 3.259107 3.646678 5.640667 5.113412 0.000000 3.040857 3.477312 5.927395 4.832859 1.016496 5.204297 2.082653 4.167822 2.703493 2.777584 4.658508 4.182005 2.975204 4.626906 2.595764 2.566763 5.032039 4.910393 1.635495 0.000000 3.273142 5.926631 3.600399 4.653334 5.211325 1.014595 4.166101 2.089796 2.716527 4.566476 2.792010 4.138485 4.636361 2.981024 2.568590 4.758422 2.538529 4.937225 5.455932 5.137141 0.000000 2.858658 6.222061 3.756188 5.554716 5.324035 1.014855 4.253456 2.079068 2.884678 5.028063 3.329845 4.663188 4.353633 2.337136 3.272399 5.509980 3.573014 5.203799 5.313430 5.495632 1.644759 0.000000 0.974799 5.632835 5.158805 5.893473 3.636816 2.848396 3.221706 2.764134 2.007048 4.484318 4.198374 4.926112 3.550764 3.098922 2.291554 4.788040 4.550665 5.619575 3.357878 3.674726 2.926777 2.500449 0.000000 4.807789 0.988986 5.283106 3.930011 2.523714 6.167013 2.528430 4.721108 4.023299 2.001468 4.501631 3.222732 2.671312 4.784287 4.421446 2.427935 5.190598 3.285130 3.303341 3.103528 6.439087 6.661205 5.710564 0.000000 4.985490 5.351463 0.986476 3.838448 6.170001 2.665722 4.700531 2.592869 4.089840 4.509024 1.997804 3.220029 4.638237 2.650105 4.549250 5.153776 2.342282 3.288409 6.584199 6.512688 3.302475 3.363340 5.193440 6.177092 0.000000 6.125219 2.926929 3.687172 0.982328 5.137042 5.546471 4.221057 4.518474 4.729388 2.734162 3.180084 2.000540 4.659826 4.998323 4.738615 2.721651 3.238719 2.251801 6.071546 5.257658 5.623880 6.456997 6.709312 3.813750 4.536837 0.000000 0.9686250 0.9546170 0.5386153 -13.98233 -9.95655 -9.94302 -9.94125 -9.93952 -9.93490 -9.93351 -0.95710 -0.94071 -0.92601 -0.91485 -0.82560 -0.81424 -0.71766 -0.65383 -0.64145 -0.56619 -0.55514 -0.51936 -0.48659 -0.47632 -0.47133 -0.44346 -0.43584 -0.42409 -0.41693 -0.39954 -0.38461 -0.37182 -0.35314 -0.34623 -0.32600 -0.32317 -0.29519 -0.27568 -0.27138 -0.26355 -0.24499 -0.22238 -0.21217 -0.20867 -0.19826 -0.18767 0.01528 0.05240 0.05370 0.06502 0.07914 0.08173 0.09006 0.09295 0.11736 0.12317 0.13931 0.14672 0.15148 0.15257 0.16515 0.17312 0.18022 0.19971 0.20895 0.21569 0.21730 0.24448 0.24862 0.26835 0.29525 0.29674 0.33418 0.34871 0.37109 0.38462 0.39456 0.40534 0.41126 0.41796 0.42460 0.42844 0.43877 0.45489 0.47943 0.48880 0.49619 0.50301 0.50828 0.54260 0.58343 0.61296 0.61662 0.63880 0.65938 0.67711 0.67999 0.68818 0.70193 0.74385 0.77170 0.78902 0.82469 0.82959 0.87283 0.89277 0.89399 0.90592 0.91101 0.92637 0.94543 0.95772 0.96444 0.97993 0.98792 1.00620 1.01815 1.03928 1.07704 1.11050 1.15138 1.16678 1.18091 1.22564 1.24811 1.32005 1.39331 1.41618 1.45663 1.56686 1.66683 1.73345 1.77635 1.86503 22.41326 22.57168 22.57630 22.65301 22.66152 22.66821 31.46866 31.50823 41.48334 41.51113 41.53432 41.57974 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 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0.26769 -0.15496 0.20224 0.21075 0.31484 0.00722 -0.15147 -0.12508 -0.57400 -0.10733 -0.11301 -1.64293 -0.27528 -0.62168 -0.27482 0.67202 -0.18886 0.14541 0.02042 0.05015 -0.13283 0.52291 0.26509 -0.30230 -0.10591 0.02599 0.35273 0.31176 0.04136 0.31383 0.19160 0.08067 -0.36462 0.04275 0.31994 -0.08117 -0.01032 -0.07126 0.30337 -0.02699 -0.01813 -0.03705 0.00243 0.01205 -0.04163 -0.01537 -0.00423 -0.02222 -0.00889 -0.00555 0.00135 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85951 0.93954 0.91655 1.22261 1.00309 1.23699 0.43121 0.24885 0.45206 1.13228 0.85953 0.93913 0.91523 1.03917 1.18778 1.23639 0.26146 0.43660 0.45510 1.13231 0.85950 0.94248 0.91394 1.01888 1.25395 1.18542 0.23998 0.47247 0.42947 1.13230 0.85951 0.94265 0.91019 1.25156 1.07295 1.13504 0.44952 0.29332 0.40640 1.15939 0.83100 0.84054 0.80040 1.06887 1.02133 0.97251 0.40996 0.28600 0.16546 1.15939 0.83098 0.84187 0.79342 1.05582 1.04873 0.96013 0.38910 0.32757 0.15055 1.17437 0.81405 0.72772 0.58737 0.80339 0.86550 0.91744 0.04798 0.08547 0.22878 1.17439 0.81405 0.72883 0.58295 0.79854 0.87359 0.91105 0.03705 0.12650 0.22976 1.17444 0.81399 0.74077 0.55148 0.91913 0.72892 0.90437 0.14192 0.02088 0.16554 1.17444 0.81399 0.74376 0.54961 0.81862 0.85834 0.87597 0.09375 0.06448 0.12682 1.17444 0.81400 0.74415 0.56143 0.84012 0.85333 0.85803 0.11489 0.03165 0.10303 1.17443 0.81396 0.74315 0.60533 0.89315 0.81767 0.84380 0.08818 0.10516 0.07788 0.50448 0.23450 0.50253 0.23042 0.51805 0.26695 0.51179 0.24930 0.50990 0.23756 0.50255 0.21242 0.50219 0.20456 0.50996 0.23929 0.50948 0.23436 0.50893 0.22090 0.49622 0.17095 0.47954 0.16255 0.48583 0.16102 0.49027 0.15538 0.7000 -4.4183 -2.3636 5.0595 -71.3776 -68.4646 -72.4632 -6.7232 0.2190 3.7567 -0.6091 2.3038 -1.6947 -6.7232 0.2190 3.7567 -7.8546 -11.4479 -10.7934 -1.6215 -14.6861 -8.7019 -6.0637 -10.9408 -18.5779 4.4577 -1208.7604 -989.6605 -214.8477 0.3765 15.0567 -83.2732 25.6975 1.9005 16.7690 -357.3832 -217.5789 -238.5592 6.1207 6.3284 -5.0042 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 0 164.07519999999994 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2)(4,5)(7,8)(10,11)/rA:26OOOONNCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s2s7;s3s8;s4s10s11;s7;s8;s9;s10;s11;s12;s5;s5;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872366 0.000000 4.934900 4.858692 0.000000 5.708732 2.864505 2.935382 0.000000 2.957251 2.783599 5.732780 4.888321 0.000000 3.037968 5.694926 2.810666 4.892833 5.112179 0.000000 2.417984 2.455122 4.286822 3.839796 1.480387 3.875625 0.000000 2.498531 4.261963 2.442528 3.824184 3.897516 1.475338 2.527722 0.000000 1.469687 3.805640 3.834438 4.302365 2.572995 2.551023 1.541273 1.550740 0.000000 3.785742 1.462499 3.797903 2.447126 2.442714 4.308013 1.543333 2.928727 2.515987 0.000000 3.884023 3.784141 1.457825 2.433400 4.384313 2.461472 2.995965 1.560166 2.584248 2.520140 0.000000 4.340976 2.421112 2.445061 1.463600 3.837342 3.830155 2.575121 2.555814 3.008975 1.538331 1.532971 0.000000 2.633436 2.703207 4.362173 4.160160 2.087222 4.111812 1.108122 2.734779 2.153188 2.168017 3.324843 2.799352 0.000000 2.702615 4.389200 2.628511 4.155517 4.136846 2.077618 2.740706 1.108705 2.160979 3.289294 2.163704 2.791837 2.479189 0.000000 2.126655 4.127886 4.189962 4.436182 2.854879 2.822023 2.188771 2.187568 1.117233 2.778625 2.852865 3.394421 3.086357 3.086489 0.000000 4.102800 2.113136 4.146798 2.627664 2.730207 4.486584 2.180122 3.315096 2.761195 1.116332 2.782187 2.161778 3.089494 3.963127 2.553783 0.000000 4.238893 4.130289 2.121359 2.595139 4.624270 2.729924 3.428011 2.197220 2.869145 2.806690 1.115699 2.158770 4.036042 3.089433 2.685165 2.604756 0.000000 4.543874 2.631145 2.633915 2.127100 4.134472 4.161063 2.847812 2.853500 3.437825 2.169497 2.171233 1.111714 2.619267 2.635783 4.094828 3.080033 3.079910 0.000000 2.800018 3.630800 6.340758 5.783385 1.026356 5.419698 2.099073 4.304725 2.940133 3.349096 5.059805 4.621774 2.331130 4.390856 3.360142 3.724545 5.388532 4.764993 0.000000 3.242798 3.248717 6.057471 5.120873 1.029490 5.283984 2.103711 4.218197 2.789832 2.774205 4.628481 4.224893 2.973103 4.685753 2.653688 2.631161 4.621570 4.742115 1.686716 0.000000 3.372444 6.061391 3.327090 5.171833 5.359427 1.022821 4.266537 2.146280 2.839276 4.611977 2.850054 4.269136 4.721068 2.992955 2.698362 4.541207 2.701233 4.807749 5.723235 5.334153 0.000000 3.142933 6.395666 3.474275 5.753734 5.611105 1.019489 4.424745 2.153747 3.104849 5.070393 3.332573 4.609307 4.476846 2.320220 3.530700 5.358022 3.729750 4.756057 5.751459 5.863676 1.725226 0.000000 0.992501 5.708754 4.993531 6.187550 3.899147 2.628246 3.281139 2.616247 2.009888 4.506201 4.099534 4.858023 3.505665 2.901222 2.424933 4.726809 4.372812 5.099321 3.757834 4.062573 2.863699 2.549250 0.000000 4.723156 1.001669 5.627615 3.824563 2.175714 6.069769 2.393729 4.644770 3.873229 1.967437 4.448939 3.238919 2.663900 4.762195 4.181549 2.479865 4.760772 3.416038 2.948563 2.676156 6.409624 6.709381 5.637256 0.000000 4.830050 5.634296 0.999778 3.865517 6.120989 2.224858 4.681811 2.410373 3.912435 4.447284 1.961170 3.262797 4.770666 2.645911 4.228975 4.726893 2.439060 3.461098 6.639631 6.400572 2.730552 2.778948 4.690640 6.321260 0.000000 6.142830 2.403544 3.839251 0.993114 4.854079 5.716591 4.011861 4.521100 4.783869 2.533392 3.279718 1.988407 4.272921 4.754487 4.953833 2.786541 3.480318 2.403442 5.762619 5.129041 6.024859 6.548124 6.737823 3.386242 4.790331 0.000000 0.9730517 0.9476298 0.5049284 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= 145 145 146 146 146 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 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= 25494 LenC2= 4821 LenP2D= 16836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.38D-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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -646.327860203360 -646.360491004826 -0.032630801466 -646.594903939107 -0.234412934280 -646.601727464694 -0.006823525587 -646.605525304958 -0.003797840264 -646.605576069584 -0.000050764626 -646.605580905068 -0.000004835484 -646.605573757358 0.000007147710 -646.605573886624 -0.000000129265 -646.605573967504 -0.000000080880 -646.605574000230 -0.000000032726 -646.605574001306 -0.000000001075 -646.605574001363 -0.000000000057 -646.605574001354 0.000000000009 -646.605574001350 0.000000000004 -646.605574001 15 6.441071016420e+02 -3.158871971677e+03 1.047240790309e+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= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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. 2.75398294e-01 -1.73830832e+00 -9.29902647e-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 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007933599 -0.020297848 0.011243655 -0.018436690 0.014586853 0.013088032 0.016111038 0.016319650 0.014671268 0.004964606 0.023430602 -0.017341758 0.001241509 0.004049391 0.011283805 -0.002909932 0.000044157 0.009806828 0.000842938 0.005094056 -0.008240289 -0.003956185 0.007279433 -0.006195352 -0.001258887 0.006475065 0.014908978 0.005605954 -0.008091236 0.012955493 -0.005073159 -0.006445745 0.008048247 -0.000000433 -0.008727960 -0.008317804 0.000965919 0.000577719 -0.012316912 -0.001838932 0.001182218 -0.013561905 -0.000485307 0.007545131 -0.003704091 0.008667020 -0.005570500 -0.000216504 -0.008090722 -0.005551257 0.001064940 0.000171093 -0.012050299 -0.004240549 -0.001874930 -0.005970848 0.006550547 -0.001966293 0.002570735 -0.013768607 0.001230354 0.004037943 -0.015037396 0.007126891 -0.009210132 0.008464879 0.009493654 -0.007460840 -0.005455740 -0.001468955 -0.004351706 -0.002430977 0.003390267 -0.003431475 -0.001618716 -0.004517218 0.003966890 0.000359929 0.023430602 0.008754314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.628688444694 -646.628737250474 -0.000048805779 -646.628737193665 0.000000056808 -646.628737819840 -0.000000626175 -646.628737847281 -0.000000027441 -646.628737851789 -0.000000004508 -646.628737851875 -0.000000000086 -646.628737851892 -0.000000000017 -646.628737851890 0.000000000002 -646.628737852 9 6.437066965470e+02 -3.148977436617e+03 1.042284333307e+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= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776449 -18.750381 -18.742308 -18.741775 -14.010576 -13.998477 -9.964838 -9.950823 -9.950235 -9.950148 -9.945581 -9.945063 -0.946842 -0.933681 -0.920272 -0.904541 -0.828589 -0.821652 -0.733819 -0.659698 -0.648613 -0.566513 -0.554209 -0.532375 -0.485883 -0.481041 -0.463617 -0.454310 -0.446200 -0.434773 -0.417337 -0.407598 -0.399586 -0.378330 -0.352802 -0.347550 -0.332640 -0.327936 -0.309319 -0.283267 -0.273381 -0.265065 -0.244510 -0.229030 -0.216117 -0.208955 -0.203602 -0.198096 0.010850 0.038126 0.050691 0.062853 0.070815 0.084404 0.098897 0.107173 0.107620 0.124266 0.134983 0.140179 0.141418 0.152483 0.154202 0.162257 0.164393 0.179786 0.198138 0.201121 0.210711 0.218732 0.236693 0.241627 0.292339 0.297553 0.317612 0.327778 0.341326 0.353088 0.371420 0.385583 0.391778 0.406627 0.416916 0.438621 0.442972 0.462068 0.471459 0.473217 0.489011 0.511547 0.517554 0.529432 0.579899 0.592075 0.613135 0.641144 0.657707 0.673363 0.686678 0.724082 0.734709 0.769073 0.772964 0.789791 0.802843 0.833119 0.858694 0.873612 0.894468 0.917375 0.920790 0.932985 0.951079 0.960825 0.964206 0.986643 1.009511 1.025355 1.042942 1.053646 1.074748 1.084792 1.134981 1.171211 1.206899 1.220903 1.229520 1.243834 1.400958 1.414022 1.446777 1.515874 1.685534 1.751485 1.798501 1.854387 22.407329 22.551161 22.569810 22.624783 22.659974 22.672595 31.447397 31.490376 41.501898 41.505784 41.566292 41.600484 29.118138 29.118044 29.117994 29.117810 22.049412 22.049105 15.958687 15.958513 15.957922 15.958749 15.958145 15.957653 2.456790 2.376400 2.462578 2.617163 1.921786 1.865455 1.645827 1.805800 1.772440 1.639616 1.615165 1.158393 1.228120 1.617454 1.556433 1.341041 1.628454 1.387547 1.507792 1.534196 1.653026 1.732489 1.391205 1.811972 1.325880 1.465816 2.033002 2.198146 2.238379 2.104488 2.132816 1.901540 2.093008 2.088386 2.037709 2.186866 1.544513 1.597100 1.618594 1.641826 1.115737 1.668449 1.676441 1.653757 1.273897 1.451747 1.423074 1.705931 1.571207 1.814056 1.563461 1.560093 1.819877 1.420083 2.003852 2.416707 2.465472 2.068922 2.186973 2.226668 1.914331 2.123406 1.476700 1.536165 1.425658 1.462790 1.819307 1.929983 1.533407 2.340051 2.214442 2.411003 2.076514 2.398636 2.148285 2.270072 2.099633 2.325330 2.309347 2.272157 2.048147 2.242257 2.233526 2.300883 2.113447 2.454818 2.354880 2.448091 2.559435 2.548482 2.480825 2.725688 2.752458 2.691581 2.887085 2.777678 2.852996 3.134908 3.142895 3.217138 2.933940 2.947324 2.902152 2.783791 2.818823 2.643793 2.489570 2.937297 3.038431 2.691186 2.927410 2.826508 3.063128 2.807468 2.832695 3.127706 3.626499 3.434412 3.096293 3.247799 4.568716 4.690929 5.000007 5.252924 57.422846 57.412076 57.414888 57.363354 57.391377 57.391029 80.072365 80.073273 105.850216 105.850872 105.845390 105.840998 6.437066965470D+02 PT1218.700S 2017-11-22T19:11:48.000+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 O O O O N N C C C C C C H H H H H H H H H H H H H H -0.442716 -0.462684 -0.448421 -0.453468 -0.555454 -0.557563 -0.252079 -0.276709 -0.161443 -0.119789 -0.095062 -0.162713 0.261013 0.267044 0.215000 0.238909 0.252531 0.285037 0.293256 0.250754 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1.00951 1.02535 1.04294 1.05365 1.07475 1.08479 1.13498 1.17121 1.20690 1.22090 1.22952 1.24383 1.40096 1.41402 1.44678 1.51587 1.68553 1.75148 1.79850 1.85439 22.40733 22.55116 22.56981 22.62478 22.65997 22.67260 31.44740 31.49038 41.50190 41.50578 41.56629 41.60048 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77645 -18.75038 -18.74231 -18.74177 -14.01058 -13.99848 -9.96484 -9.95082 -9.95024 -9.95015 -9.94558 -9.94506 -0.94684 -0.93368 -0.92027 -0.90454 -0.82859 -0.82165 -0.73382 -0.65970 -0.64861 -0.56651 -0.55421 -0.53238 -0.48588 -0.48104 -0.46362 -0.45431 -0.44620 -0.43477 -0.41734 -0.40760 -0.39959 -0.37833 -0.35280 -0.34755 -0.33264 -0.32794 -0.30932 -0.28327 -0.27338 -0.26507 -0.24451 -0.22903 -0.21612 -0.20895 -0.20360 -0.19810 0.01085 0.03813 0.05069 0.06285 0.07081 0.08440 0.09890 0.10717 0.10762 0.12427 0.13498 0.14018 0.14142 0.15248 0.15420 0.16226 0.16439 0.17979 0.19814 0.20112 0.21071 0.21873 0.23669 0.24163 0.29234 0.29755 0.31761 0.32778 0.34133 0.35309 0.37142 0.38558 0.39178 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-0.00086 -0.03237 0.02308 0.00147 0.01273 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85944 0.94372 0.93064 1.12656 1.02501 1.28403 0.35064 0.30279 0.49038 1.13232 0.85949 0.93942 0.93276 0.99459 1.14838 1.30155 0.25570 0.41590 0.49996 1.13236 0.85942 0.94626 0.93127 0.97890 1.16928 1.28714 0.22710 0.40923 0.48924 1.13236 0.85943 0.94545 0.93034 1.12698 1.04172 1.26797 0.34104 0.31565 0.48073 1.15934 0.83110 0.83162 0.80376 1.04196 1.05964 0.96729 0.37713 0.35779 0.17225 1.15919 0.83132 0.81678 0.76916 1.02610 1.12057 0.95885 0.34221 0.46105 0.16579 1.17434 0.81407 0.72873 0.55346 0.80452 0.86676 0.92952 0.04811 0.08373 0.22046 1.17437 0.81410 0.72808 0.56276 0.79580 0.86721 0.92588 0.04088 0.11493 0.21256 1.17446 0.81400 0.73945 0.54079 0.90856 0.73477 0.89850 0.12511 0.02896 0.14067 1.17442 0.81404 0.73841 0.53205 0.79095 0.85421 0.91099 0.04046 0.10164 0.15268 1.17442 0.81404 0.74045 0.52956 0.79931 0.84226 0.91076 0.04725 0.06459 0.14995 1.17441 0.81402 0.74155 0.53779 0.89246 0.75220 0.91528 0.09746 0.02068 0.15700 0.51258 0.22858 0.51177 0.22699 0.51444 0.29753 0.51349 0.27998 0.51290 0.28600 0.51085 0.26325 0.49696 0.19840 0.50012 0.23256 0.49643 0.21771 0.49786 0.20405 0.48632 0.18524 0.46622 0.16613 0.47636 0.17407 0.48182 0.16019 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 O O O O N N C C C C C C H H H H H H H H H H H H H H -0.445553 -0.480078 -0.430204 -0.441667 -0.601878 -0.651023 -0.223711 -0.236554 -0.105267 -0.109826 -0.072592 -0.102847 0.258839 0.261238 0.188027 0.206529 0.201093 0.225906 0.304642 0.267322 0.285858 0.298098 0.328443 0.367643 0.349570 0.357990 0.00000 2.81221773e-01 -2.53762399e+00 -5.80419006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7148 -6.4500 -1.4753 6.6551 -68.2011 -80.4035 -69.5549 -10.6216 0.2442 3.1021 4.5188 -7.6837 3.1649 -10.6216 0.2442 3.1021 1.1376 -34.0195 -8.8140 -10.8079 -45.9557 -9.4244 -4.2354 -8.0097 -3.7868 -0.6777 -1208.6478 -1201.6918 -143.0337 -27.7289 9.8292 -113.8431 36.3381 3.4072 20.3671 -380.7312 -222.0454 -233.3343 -4.8475 5.2317 -0.7416 0 -646.6287379 3.818E-9 6.413E-5 3.3595999,-5.7126174,2.3530175,-7.8968658,0.181573,2.3063691 C01 [X(C6H14N2O4)] 0.2812218 -2.537624 -0.580419 @ -0.000023303 0.000037463 -0.000047030 0.000003856 0.000032246 0.000008186 0.000097582 -0.000004979 0.000035672 -0.000019501 -0.000025604 -0.000034545 0.000021390 0.000000839 -0.000045435 -0.000102013 -0.000257304 -0.000025223 0.000018559 -0.000173507 0.000035376 0.000183995 0.000068282 -0.000037040 -0.000076321 -0.000042552 0.000006980 -0.000056396 0.000196684 -0.000092485 -0.000088032 0.000043501 0.000058231 0.000052470 -0.000017063 -0.000037679 -0.000003584 0.000019018 0.000011729 -0.000021114 -0.000036583 -0.000008466 0.000015913 0.000010457 -0.000008657 -0.000009045 -0.000031143 0.000044442 0.000031300 -0.000018214 0.000025791 -0.000036784 -0.000018816 0.000005668 0.000004351 0.000043322 -0.000009482 -0.000007228 0.000009581 0.000032448 0.000030617 0.000075956 0.000084570 0.000006572 0.000088839 0.000004050 0.000044921 0.000025306 0.000033752 -0.000144296 -0.000088090 0.000023003 0.000027438 0.000038093 -0.000052685 0.000048651 0.000024267 -0.000011171 164.07519999999994 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2)(4,5)(7,8)(10,11)/rA:26OOOONNCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s2s7;s3s8;s4s10s11;s7;s8;s9;s10;s11;s12;s5;s5;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216244 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2)(4,5)(7,8)(10,11)/rA:26OOOONNCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s2s7;s3s8;s4s10s11;s7;s8;s9;s10;s11;s12;s5;s5;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32491.inp" -scrdir="/scratch/" chk=000216244-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216244 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 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 (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| 0.000514 0.000124 0.020987 0.006582 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.419943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.3576307900 148 344 148 48 48 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 0 164.07519999999994 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2)(4,5)(7,8)(10,11)/rA:26OOOONNCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s2s7;s3s8;s4s10s11;s7;s8;s9;s10;s11;s12;s5;s5;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.872366 0.000000 4.934900 4.858692 0.000000 5.708732 2.864506 2.935381 0.000000 2.957252 2.783599 5.732780 4.888322 0.000000 3.037968 5.694926 2.810666 4.892833 5.112180 0.000000 2.417984 2.455122 4.286822 3.839796 1.480388 3.875625 0.000000 2.498532 4.261963 2.442529 3.824184 3.897516 1.475339 2.527721 0.000000 1.469688 3.805639 3.834439 4.302364 2.572995 2.551023 1.541273 1.550740 0.000000 3.785743 1.462499 3.797904 2.447126 2.442714 4.308014 1.543333 2.928726 2.515986 0.000000 3.884024 3.784142 1.457826 2.433400 4.384313 2.461473 2.995964 1.560166 2.584247 2.520140 0.000000 4.340976 2.421112 2.445062 1.463600 3.837342 3.830155 2.575120 2.555814 3.008975 1.538331 1.532971 0.000000 2.633436 2.703207 4.362173 4.160160 2.087222 4.111813 1.108122 2.734779 2.153187 2.168017 3.324844 2.799352 0.000000 2.702615 4.389200 2.628510 4.155516 4.136846 2.077619 2.740706 1.108706 2.160979 3.289294 2.163704 2.791836 2.479189 0.000000 2.126655 4.127887 4.189963 4.436182 2.854880 2.822023 2.188771 2.187567 1.117233 2.778625 2.852865 3.394420 3.086357 3.086490 0.000000 4.102801 2.113136 4.146799 2.627664 2.730207 4.486585 2.180122 3.315095 2.761195 1.116331 2.782187 2.161778 3.089494 3.963127 2.553783 0.000000 4.238893 4.130289 2.121360 2.595139 4.624270 2.729923 3.428010 2.197220 2.869145 2.806690 1.115698 2.158770 4.036042 3.089433 2.685165 2.604756 0.000000 4.543875 2.631145 2.633915 2.127100 4.134472 4.161063 2.847812 2.853500 3.437825 2.169497 2.171233 1.111714 2.619268 2.635783 4.094828 3.080033 3.079910 0.000000 2.800019 3.630800 6.340758 5.783385 1.026356 5.419698 2.099073 4.304725 2.940134 3.349096 5.059805 4.621773 2.331130 4.390857 3.360142 3.724545 5.388532 4.764993 0.000000 3.242798 3.248718 6.057472 5.120873 1.029490 5.283984 2.103712 4.218196 2.789832 2.774205 4.628481 4.224893 2.973103 4.685754 2.653688 2.631161 4.621570 4.742115 1.686716 0.000000 3.372445 6.061392 3.327090 5.171832 5.359427 1.022821 4.266537 2.146280 2.839276 4.611977 2.850054 4.269136 4.721068 2.992955 2.698363 4.541207 2.701233 4.807749 5.723235 5.334153 0.000000 3.142932 6.395666 3.474275 5.753734 5.611105 1.019489 4.424744 2.153747 3.104849 5.070393 3.332573 4.609307 4.476846 2.320221 3.530699 5.358022 3.729749 4.756057 5.751459 5.863675 1.725226 0.000000 0.992501 5.708754 4.993531 6.187550 3.899147 2.628246 3.281139 2.616247 2.009888 4.506201 4.099534 4.858022 3.505665 2.901222 2.424934 4.726809 4.372812 5.099321 3.757835 4.062573 2.863699 2.549250 0.000000 4.723157 1.001669 5.627615 3.824563 2.175715 6.069770 2.393729 4.644769 3.873229 1.967437 4.448939 3.238918 2.663901 4.762195 4.181549 2.479865 4.760772 3.416039 2.948562 2.676156 6.409624 6.709381 5.637256 0.000000 4.830050 5.634296 0.999778 3.865517 6.120989 2.224857 4.681811 2.410373 3.912435 4.447285 1.961170 3.262798 4.770666 2.645911 4.228975 4.726893 2.439060 3.461098 6.639631 6.400572 2.730551 2.778947 4.690639 6.321260 0.000000 6.142830 2.403545 3.839251 0.993115 4.854079 5.716591 4.011861 4.521100 4.783869 2.533392 3.279718 1.988407 4.272922 4.754487 4.953833 2.786541 3.480318 2.403442 5.762619 5.129041 6.024859 6.548123 6.737823 3.386242 4.790331 0.000000 C6H14N2O4 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 0 164.07519999999994 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2)(4,5)(7,8)(10,11)/rA:26OOOONNCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s2s7;s3s8;s4s10s11;s7;s8;s9;s10;s11;s12;s5;s5;s6;s6;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9730517 0.9476296 0.5049283 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= 25494 LenC2= 4821 LenP2D= 16836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.38D-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= 145 145 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -646.368088189542 -646.392120044209 -0.024031854667 -646.614153323049 -0.222033278840 -646.624669531464 -0.010516208415 -646.628715173721 -0.004045642256 -646.628853677841 -0.000138504120 -646.628857057775 -0.000003379934 -646.628789954031 0.000067103744 -646.628789990211 -0.000000036180 -646.628790108334 -0.000000118124 -646.628790124440 -0.000000016105 -646.628790125116 -0.000000000676 -646.628790125129 -0.000000000013 -646.628790125135 -0.000000000006 -646.628790125 14 6.437064745929e+02 -3.148977069989e+03 1.042284174481e+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= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453391. 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= 5.93D-15 1.23D-09 XBig12= 8.92D+01 2.35D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 1.13D+01 3.88D-01. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 3.28D-02 2.05D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 1.44D-05 3.44D-04. 41 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 6.12D-10 2.97D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 5.60D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.013 1.201 98.546 0.533 -0.432 71.185 151.144 0.982 151.540 1.984 -2.507 126.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1041.800S 2017-11-22T19:16:21.000+01:00 -18.77645 -18.75038 -18.74231 -18.74177 -14.01058 -13.99848 -9.96484 -9.95083 -9.95024 -9.95015 -9.94558 -9.94507 -0.94684 -0.93368 -0.92027 -0.90454 -0.82859 -0.82165 -0.73383 -0.65969 -0.64862 -0.56651 -0.55421 -0.53238 -0.48589 -0.48104 -0.46362 -0.45431 -0.44620 -0.43477 -0.41734 -0.40760 -0.39959 -0.37833 -0.35280 -0.34755 -0.33264 -0.32794 -0.30932 -0.28327 -0.27338 -0.26507 -0.24451 -0.22903 -0.21612 -0.20895 -0.20360 -0.19810 0.01084 0.03812 0.05069 0.06285 0.07081 0.08440 0.09890 0.10717 0.10762 0.12426 0.13498 0.14018 0.14142 0.15248 0.15420 0.16226 0.16439 0.17979 0.19813 0.20112 0.21070 0.21872 0.23669 0.24162 0.29234 0.29755 0.31761 0.32776 0.34134 0.35308 0.37142 0.38557 0.39178 0.40662 0.41690 0.43862 0.44297 0.46206 0.47145 0.47319 0.48901 0.51152 0.51755 0.52943 0.57990 0.59208 0.61314 0.64115 0.65771 0.67335 0.68667 0.72406 0.73471 0.76907 0.77296 0.78978 0.80285 0.83312 0.85869 0.87361 0.89447 0.91737 0.92078 0.93298 0.95107 0.96082 0.96420 0.98663 1.00951 1.02536 1.04296 1.05365 1.07474 1.08480 1.13499 1.17121 1.20690 1.22091 1.22952 1.24382 1.40096 1.41403 1.44678 1.51585 1.68553 1.75148 1.79850 1.85438 22.40732 22.55116 22.56980 22.62478 22.65997 22.67259 31.44739 31.49037 41.50190 41.50579 41.56630 41.60049 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 O O O O N N C C C C C C H H H H H H H H H H H H H H -0.445553 -0.480091 -0.430161 -0.441675 -0.601870 -0.650938 -0.223710 -0.237074 -0.105072 -0.109917 -0.072571 -0.102729 0.258860 0.261396 0.187986 0.206578 0.201075 0.225866 0.304659 0.267330 0.285863 0.298095 0.328448 0.367640 0.349575 0.357988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.117106 -0.112451 -0.080586 -0.083686 -0.029880 -0.066980 0.035149 0.024322 0.082914 0.096662 0.128504 0.123137 0.00000 7.45891739e-01 2.42536212e+00 6.45452331e-01 1.03012964e+02 1.20058732e+00 9.85462526e+01 5.33279743e-01 -4.31936563e-01 7.11850808e+01 -6.9860 0.0007 0.0008 0.0009 10.4852 21.9319 79.2968 82.1146 121.6464 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 79.2644 82.1108 121.6393 192.7289 210.7045 225.0122 238.9014 267.1375 271.4590 303.3446 305.3556 360.4769 376.6571 385.6954 398.9992 401.9947 432.1558 441.8484 447.6468 550.1537 563.9088 582.7428 599.0569 614.5708 626.5077 783.0764 919.1995 943.9701 960.7037 977.9070 981.7870 1030.5318 1044.7209 1051.9649 1076.0789 1087.3594 1106.5773 1132.4487 1145.7752 1148.7782 1165.6250 1215.6014 1232.8214 1243.5092 1259.1222 1279.6885 1296.2681 1306.1589 1311.0518 1333.9916 1347.0511 1354.1003 1381.1596 1390.6098 1397.4017 1425.0395 1621.8014 1646.7682 2899.7125 2907.6211 2921.7026 2972.0299 3009.5904 3018.4739 3390.1442 3419.1817 3424.1777 3495.4680 3528.6039 3538.7866 3551.0044 3638.5445 5.7096 5.2166 5.1188 2.1856 3.3729 3.8126 3.9793 3.2729 3.7614 1.8224 1.2705 3.0317 2.7541 4.2536 2.5891 1.4208 3.7021 1.3971 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