Gaussian 09 GINC-KIMIK2020 CBGUSER 000239626 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.20499999999976 0 1 AuxInfo=1/0/N:17,18,19,25,23,26,22,21,20,24,12,13,14,15,16,10,8,9,5,6,7,11,1,2,3,4/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,23.1,24.1,25.1,26.1/rA:41O1O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5;s6s8s12;s1s7s12;s5s8s9;s2s6s7;s5;s6;s7;;s10s20;s20;s20;s11s22;s23;s24s25;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4400.inp" -scrdir="/scratch/" chk=000239626.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 000239626 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 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 23 24 25 25 26 14 16 11 11 12 15 17 13 16 18 14 16 19 13 15 10 15 36 21 24 13 14 27 28 29 30 31 32 33 34 35 21 22 23 37 24 38 25 39 26 26 40 41 1.2157 1.2158 1.2193 1.2201 1.4066 1.3879 1.4637 1.3915 1.4319 1.4831 1.4387 1.4271 1.4898 1.3854 1.3926 1.3782 1.4285 1.0393 1.3056 1.483 1.4258 1.4436 1.1068 1.1132 1.1066 1.1073 1.1046 1.1046 1.1064 1.1048 1.1032 1.477 1.403 1.4077 1.1012 1.4008 1.096 1.3976 1.0941 1.4028 1.3962 1.0917 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 12 15 13 13 16 14 14 16 13 10 10 15 9 3 3 4 5 5 13 6 6 8 1 1 7 5 5 8 2 2 6 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 21 21 22 10 10 20 20 20 24 20 20 25 11 11 22 23 23 26 24 24 25 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 17 17 16 18 18 16 19 19 15 15 36 36 21 4 24 24 13 14 14 8 12 12 7 12 12 8 9 9 6 7 7 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 22 23 23 20 37 37 24 38 38 25 39 39 22 26 26 26 40 40 25 41 41 106.2167 125.1445 128.5652 119.9298 120.2726 119.7976 126.3038 118.0117 115.6821 104.3402 113.5571 119.3539 112.114 119.2447 124.9946 117.5292 117.4762 106.2703 129.8565 123.8719 128.7089 120.5638 110.7268 120.2349 127.7489 112.0158 112.4295 125.2523 121.9417 120.433 122.2538 117.313 110.9558 110.345 110.4875 108.3577 107.9331 108.6804 110.0932 110.2289 110.2386 108.8888 108.916 108.4337 109.8565 110.456 110.3664 109.0443 108.6713 108.4021 118.5826 121.7285 119.687 118.4852 126.2415 115.27 119.0447 121.3692 119.5854 120.4256 119.5925 119.9819 119.0774 119.3227 121.5999 120.4061 119.8673 119.7266 118.8365 119.9628 121.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 17 17 12 12 17 17 12 12 12 15 15 15 16 16 18 18 13 13 18 18 13 13 13 16 16 16 16 16 19 19 14 14 19 19 14 14 14 16 16 16 15 15 13 13 15 36 10 10 36 36 9 9 3 3 4 4 5 5 14 14 5 5 13 13 22 22 23 23 21 21 23 23 21 21 22 22 20 20 38 38 20 20 39 39 11 11 22 22 23 23 40 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 13 13 15 15 10 10 15 15 15 15 21 21 24 24 24 24 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 13 14 13 14 8 9 8 9 27 28 29 27 28 29 8 12 8 12 2 7 2 7 30 31 32 30 31 32 1 12 1 12 2 6 2 6 33 34 35 33 34 35 6 12 5 9 21 21 5 8 5 8 20 37 22 26 22 26 6 8 6 8 1 7 1 7 10 37 10 37 24 38 24 38 25 39 25 39 11 26 11 26 26 40 26 40 25 41 25 41 24 41 24 41 1.2887 -179.1336 178.3915 -2.0308 -1.0677 -174.1066 -178.0377 8.9235 -112.9052 7.2076 127.4203 63.5361 -176.3511 -56.1384 -179.4243 0.2716 0.5245 -179.7796 -179.7321 0.1315 0.3188 -179.8176 -179.9583 59.8976 -59.7743 -0.0094 -120.1535 120.1746 -179.6072 0.1893 0.9819 -179.2216 179.4805 -0.3805 -1.0966 179.0424 -18.5737 -138.9039 101.237 161.9531 41.6229 -78.2362 -179.7976 0.4823 0.3696 173.6719 -164.2999 -28.5435 -54.8693 132.7169 166.1581 -6.2558 -174.2265 5.0791 -179.3951 0.6328 0.6512 -179.3208 179.1238 -1.1299 -0.4858 179.2605 0.5142 -179.2634 -179.974 0.2483 154.5499 -24.8308 -25.9457 154.6736 179.6213 -0.6801 0.1065 179.8051 -179.5642 0.4479 -0.0652 179.9469 179.9483 -0.0804 0.2442 -179.7844 -0.0055 179.9684 179.9823 -0.0438 179.9817 0.0143 0.0104 -179.957 0.0329 179.9999 -179.941 0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 17391 NPrTT= 90691 LenC2= 12976 LenP2D= 40386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.09D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00393 0.00595 0.00603 0.00638 0.00777 0.01000 0.01159 0.01190 0.01277 0.01420 0.01472 0.01589 0.01611 0.01634 0.01695 0.01752 0.01761 0.01947 0.02029 0.02057 0.02069 0.02071 0.02098 0.02115 0.02133 0.02503 0.02951 0.04197 0.04244 0.04407 0.07346 0.07373 0.07427 0.07474 0.07614 0.07642 0.09881 0.15179 0.15613 0.15951 0.15992 0.16000 0.16000 0.16001 0.16001 0.16005 0.16007 0.16015 0.16024 0.16045 0.16065 0.16128 0.21972 0.21997 0.22180 0.23259 0.23555 0.24359 0.24738 0.24963 0.24997 0.25000 0.25000 0.25000 0.25001 0.25009 0.25015 0.25113 0.25134 0.25290 0.25843 0.26270 0.28383 0.32301 0.32820 0.32896 0.32976 0.32985 0.33106 0.33175 0.33180 0.33300 0.33468 0.33626 0.33860 0.34132 0.34166 0.34347 0.34360 0.34628 0.35074 0.36246 0.36535 0.37870 0.39136 0.39902 0.41055 0.41253 0.41435 0.41692 0.41824 0.42080 0.44719 0.45258 0.45356 0.45959 0.46086 0.46208 0.46890 0.47744 0.51476 0.66646 0.77496 0.95509 0.96549 0.97284 RFO step: Lambda=-4.44134544D-08. 1 2 0.00062577 0.00000029 0.00000016 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.40682 2.38836 2.43810 2.44029 2.67782 2.61572 2.79388 2.61581 2.67921 2.78822 2.72718 2.68754 2.79958 2.61332 2.58348 2.58698 2.62029 1.94859 2.49718 2.81014 2.65403 2.71580 2.08166 2.08081 2.08143 2.07791 2.08417 2.08428 2.07797 2.08290 2.08283 2.76906 2.68137 2.69806 2.09164 2.66128 2.06844 2.66044 2.06757 2.66633 2.67105 2.06854 2.06501 1.83776 2.17480 2.27063 2.08923 2.10477 2.08919 2.21912 2.05270 2.01137 1.80773 2.15194 2.13735 1.99389 2.05741 2.16553 2.05872 2.05893 1.84369 2.28711 2.15237 2.20108 2.12981 1.95230 2.12169 2.21859 1.94290 1.98331 2.22075 2.07912 2.12990 2.12035 2.03294 1.92611 1.86953 1.92594 1.92193 1.89750 1.92295 1.87661 1.92134 1.92179 1.92359 1.92315 1.89749 1.87258 1.92066 1.92081 1.93023 1.93049 1.88937 2.07675 2.13288 2.07355 2.10946 2.12827 2.04545 2.08042 2.12437 2.07840 2.10784 2.06930 2.10604 2.06871 2.07532 2.13916 2.10698 2.09097 2.08524 2.05843 2.09000 2.13476 0.00087 3.13632 3.14038 -0.00735 -0.00096 -3.13993 -3.14031 0.00391 -2.08181 0.01046 2.10385 1.05716 -3.13376 -1.04037 3.13855 -0.00225 -0.00309 3.13928 3.14128 -0.00106 -0.00026 3.14059 3.13580 1.03998 -1.05184 -0.00584 -2.10166 2.08970 3.14158 -0.00096 -0.00017 3.14048 -3.13958 0.00275 0.00216 -3.13869 -0.00085 -2.10187 2.10058 3.14061 1.03958 -1.04115 -3.14089 -0.00001 0.00061 3.13981 3.13596 -0.00539 -0.01013 3.13422 3.13124 -0.00760 3.14024 -0.00214 -3.14136 0.00069 0.00000 -3.14113 3.14036 -0.00055 0.00431 -3.13660 0.00350 -3.13709 3.13802 -0.00257 3.13381 -0.00703 -0.00774 3.13460 -3.14082 0.00077 0.00074 -3.14086 3.14116 -0.00097 -0.00040 3.14066 -3.14151 -0.00040 0.00008 3.14119 -0.00030 3.14144 -3.14135 0.00039 3.14082 -0.00046 -0.00029 -3.14157 0.00064 -3.14127 -3.14110 0.00018 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00004 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 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 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00000 0.00004 -0.00002 0.00009 0.00004 -0.00003 -0.00008 -0.00005 -0.00005 0.00006 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00006 -0.00001 -0.00001 -0.00001 -0.00012 -0.00004 0.00000 -0.00003 0.00011 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 -0.00004 0.00004 0.00008 -0.00012 0.00005 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00003 0.00003 0.00004 -0.00007 0.00005 0.00010 -0.00015 0.00007 -0.00003 -0.00004 0.00003 0.00005 -0.00004 -0.00011 -0.00002 0.00009 0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00039 0.00003 0.00058 0.00100 0.00064 0.00074 -0.00041 -0.00031 -0.00003 -0.00012 0.00000 0.00119 0.00111 0.00123 0.00021 0.00007 0.00020 0.00006 0.00000 0.00006 0.00001 0.00008 -0.00065 -0.00068 -0.00068 -0.00066 -0.00069 -0.00069 0.00002 -0.00004 0.00000 -0.00006 -0.00001 -0.00008 0.00001 -0.00006 0.00051 0.00055 0.00053 0.00049 0.00053 0.00051 0.00019 0.00032 -0.00060 -0.00069 0.00066 -0.00070 -0.00104 -0.00093 0.00022 0.00033 0.00029 0.00020 -0.00009 -0.00009 0.00025 0.00025 0.00017 0.00005 -0.00021 -0.00033 -0.00036 -0.00030 0.00012 0.00019 -0.00048 -0.00040 -0.00056 -0.00048 -0.00002 -0.00002 0.00007 0.00007 0.00001 -0.00001 -0.00008 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00006 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00008 0.00003 2.40679 2.38828 2.43805 2.44024 2.67788 2.61568 2.79387 2.61579 2.67922 2.78820 2.72723 2.68760 2.79957 2.61331 2.58347 2.58686 2.62025 1.94859 2.49715 2.81025 2.65401 2.71579 2.08166 2.08081 2.08143 2.07791 2.08417 2.08428 2.07797 2.08291 2.08282 2.76908 2.68137 2.69804 2.09164 2.66125 2.06844 2.66046 2.06757 2.66631 2.67105 2.06854 2.06501 1.83773 2.17483 2.27062 2.08922 2.10477 2.08919 2.21917 2.05271 2.01131 1.80769 2.15198 2.13743 1.99377 2.05747 2.16559 2.05869 2.05890 1.84367 2.28709 2.15241 2.20102 2.12983 1.95233 2.12172 2.21863 1.94283 1.98336 2.22085 2.07898 2.12997 2.12032 2.03290 1.92615 1.86958 1.92590 1.92183 1.89748 1.92303 1.87662 1.92134 1.92182 1.92360 1.92311 1.89748 1.87258 1.92069 1.92079 1.93018 1.93052 1.88937 2.07675 2.13286 2.07357 2.10945 2.12830 2.04544 2.08040 2.12435 2.07844 2.10783 2.06932 2.10604 2.06871 2.07529 2.13918 2.10698 2.09097 2.08523 2.05841 2.09003 2.13474 0.00048 3.13635 3.14096 -0.00635 -0.00032 -3.13919 -3.14072 0.00360 -2.08184 0.01034 2.10385 1.05835 -3.13265 -1.03914 3.13876 -0.00218 -0.00290 3.13934 3.14128 -0.00099 -0.00025 3.14067 3.13515 1.03931 -1.05251 -0.00651 -2.10235 2.08901 -3.14159 -0.00100 -0.00017 3.14042 -3.13959 0.00268 0.00217 -3.13875 -0.00034 -2.10133 2.10111 3.14110 1.04011 -1.04064 -3.14069 0.00031 0.00002 3.13912 3.13662 -0.00609 -0.01116 3.13329 3.13146 -0.00727 3.14052 -0.00194 -3.14145 0.00061 0.00025 -3.14088 3.14053 -0.00050 0.00409 -3.13694 0.00313 -3.13739 3.13814 -0.00238 3.13333 -0.00742 -0.00831 3.13412 -3.14084 0.00075 0.00081 -3.14079 3.14116 -0.00098 -0.00048 3.14056 -3.14153 -0.00041 0.00007 3.14118 -0.00026 3.14141 -3.14129 0.00039 3.14079 -0.00044 -0.00032 -3.14155 0.00066 -3.14130 -3.14102 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.003106 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 23 24 25 25 26 14 16 11 11 12 15 17 13 16 18 14 16 19 13 15 10 15 36 21 24 13 14 27 28 29 30 31 32 33 34 35 21 22 23 37 24 38 25 39 26 26 40 41 1.2736 1.2639 1.2902 1.2913 1.417 1.3842 1.4785 1.3842 1.4178 1.4755 1.4432 1.4222 1.4815 1.3829 1.3671 1.369 1.3866 1.0312 1.3215 1.4871 1.4044 1.4371 1.1016 1.1011 1.1014 1.0996 1.1029 1.103 1.0996 1.1022 1.1022 1.4653 1.4189 1.4277 1.1068 1.4083 1.0946 1.4078 1.0941 1.411 1.4135 1.0946 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 12 15 13 13 16 14 14 16 13 10 10 15 9 3 3 4 5 5 13 6 6 8 1 1 7 5 5 8 2 2 6 5 5 5 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 21 21 22 10 10 20 20 20 24 20 20 25 11 11 22 23 23 26 24 24 25 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 17 17 16 18 18 16 19 19 15 15 36 36 21 4 24 24 13 14 14 8 12 12 7 12 12 8 9 9 6 7 7 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 22 23 23 20 37 37 24 38 38 25 39 39 22 26 26 26 40 40 25 41 41 105.2956 124.6069 130.0973 119.7038 120.5945 119.7017 127.1462 117.6108 115.2431 103.5753 123.2973 122.4613 114.2414 117.8811 124.0759 117.9559 117.9682 105.6356 131.0418 123.3217 126.1125 122.0292 111.8583 121.5639 127.1161 111.32 113.6352 127.2396 119.125 122.0343 121.487 116.4787 110.3582 107.1161 110.3485 110.1187 108.7189 110.1767 107.5218 110.0849 110.1105 110.2133 110.1884 108.7184 107.2909 110.0458 110.054 110.5939 110.6092 108.2528 118.989 122.2053 118.8057 120.8631 121.9411 117.1957 119.1992 121.7172 119.0836 120.7706 118.5623 120.6671 118.5286 118.9068 122.5646 120.7209 119.8035 119.4756 117.9391 119.7481 122.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 17 17 12 12 17 17 12 12 12 15 15 15 16 16 18 18 13 13 18 18 13 13 13 16 16 16 16 16 19 19 14 14 19 19 14 14 14 16 16 16 15 15 13 13 15 36 10 10 36 36 9 9 3 3 4 4 5 5 14 14 5 5 13 13 22 22 23 23 21 21 23 23 21 21 22 22 20 20 38 38 20 20 39 39 11 11 22 22 23 23 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 12 15 15 15 15 17 17 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 13 13 15 15 10 10 15 15 15 15 21 21 24 24 24 24 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 13 14 13 14 8 9 8 9 27 28 29 27 28 29 8 12 8 12 2 7 2 7 30 31 32 30 31 32 1 12 1 12 2 6 2 6 33 34 35 33 34 35 6 12 5 9 21 21 5 8 5 8 20 37 22 26 22 26 6 8 6 8 1 7 1 7 10 37 10 37 24 38 24 38 25 39 25 39 11 26 11 26 26 40 26 40 25 41 25 41 24 41 24 0.0499 179.6981 179.9305 -0.4213 -0.055 -179.9045 -179.9265 0.224 -119.2787 0.5993 120.5418 60.5707 -179.5513 -59.6087 179.8259 -0.1291 -0.1772 179.8678 179.9821 -0.0605 -0.0148 179.9425 179.6682 59.5867 -60.2657 -0.3349 -120.4164 119.7312 -180.0008 -0.0548 -0.0096 179.9364 -179.8847 0.1578 0.124 -179.8336 -0.0486 -120.4284 120.3544 179.9436 59.5638 -59.6534 -179.9596 -0.0007 0.0352 179.898 179.6776 -0.3087 -0.5804 179.5775 179.4069 -0.4353 179.9224 -0.1228 -179.9867 0.0398 0.0 -179.9734 179.9292 -0.0317 0.2467 -179.7142 0.2005 -179.7419 179.7951 -0.1473 179.5542 -0.4027 -0.4437 179.5995 -179.9557 0.0443 0.0422 -179.9578 179.975 -0.0556 -0.0228 179.9466 -179.9954 -0.023 0.0046 179.9771 -0.0174 179.991 -179.9861 0.0223 179.9556 -0.0265 -0.0167 -179.9989 0.0367 -179.9816 -179.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.20499999999976 AuxInfo=1/0/N:17,18,19,25,23,26,22,21,20,24,12,13,14,15,16,10,8,9,5,6,7,11,1,2,3,4/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,23.1,24.1,25.1,26.1/rA:41O1O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5;s6s8s12;s1s7s12;s5s8s9;s2s6s7;s5;s6;s7;;s10s20;s20;s20;s11s22;s23;s24s25;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620735 0.000000 12.041151 14.914686 0.000000 11.684561 14.217466 2.163713 0.000000 3.091656 5.422417 9.762630 9.083220 0.000000 4.151825 2.300459 12.843580 12.028762 3.589233 0.000000 2.304194 2.316579 13.353528 12.805441 3.760939 2.441709 0.000000 4.702376 4.793893 10.560255 9.604005 2.311000 2.503371 4.152779 0.000000 5.591247 7.113850 8.286152 7.229024 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2.382177 2.383297 7.682096 10.792720 11.446154 8.437193 6.063302 4.861870 1.487060 9.091544 9.441552 10.182109 7.283447 11.778851 7.105229 11.356137 12.683698 2.438499 3.773051 1.408288 2.793980 0.000000 8.591257 12.013790 4.187800 4.803143 6.537895 9.996968 10.160063 7.900139 5.679715 4.311718 3.781601 7.934083 8.612957 8.783038 6.576871 10.751922 5.581498 10.841178 11.235793 2.465192 3.818237 2.831897 1.407842 2.420226 0.000000 9.919092 13.128539 2.775573 3.652802 7.677451 11.021909 11.377293 8.794255 6.468319 5.143534 2.496120 9.091454 9.642360 10.033088 7.531639 11.875107 6.851195 11.747941 12.511048 2.860379 4.325488 2.472474 2.452147 1.410959 1.413460 0.000000 3.843841 7.280862 8.859008 8.537288 2.128954 5.556105 5.311333 4.165518 3.231393 2.804645 8.029155 3.273406 4.271005 3.943280 2.948441 6.033660 1.101568 6.701940 6.358628 4.391638 3.937103 5.790974 3.899533 6.573520 5.021226 6.285380 0.000000 2.270662 6.362262 10.303687 10.041322 2.087231 5.039053 4.151264 4.360328 4.208560 4.099342 9.508487 2.609842 3.950387 2.708612 3.422713 5.156149 1.101115 6.394145 4.989316 5.858082 5.341080 7.276460 5.284800 8.035014 6.321175 7.655834 1.805640 0.000000 3.853073 7.289623 8.836930 8.507374 2.128739 5.561716 5.320269 4.163565 3.217593 2.790439 8.004402 3.280228 4.274750 3.952299 2.942827 6.041768 1.101445 6.706293 6.367951 4.374560 3.916678 5.767336 3.897070 6.553189 5.019787 6.274220 1.790363 1.806177 0.000000 6.096615 2.308698 14.780990 13.466320 5.611187 2.088773 3.930285 4.022436 6.386230 7.670846 13.603834 4.528165 3.364999 4.859213 5.301325 2.515669 7.017600 1.099581 4.843425 10.051939 8.673701 11.137442 10.485140 12.444901 11.876483 12.812573 7.588699 7.124729 7.592924 0.000000 6.142994 3.586747 13.398361 12.001917 4.866984 2.123920 4.406596 2.931350 5.135459 6.458875 12.198443 4.123033 2.791084 4.888329 4.247598 3.227675 6.321766 1.102897 5.620263 8.759699 7.349109 9.764505 9.321386 11.099517 10.721614 11.562295 6.928414 6.654279 6.696829 1.806514 0.000000 6.143675 3.579785 13.413193 12.023248 4.873038 2.124283 4.404705 2.942700 5.148117 6.468101 12.215056 4.125449 2.796037 4.888659 4.257333 3.223904 6.326545 1.102951 5.617574 8.769913 7.362144 9.779521 9.324359 11.112355 10.723877 11.569436 6.697066 6.659217 6.936448 1.806284 1.792662 0.000000 2.253474 3.804729 14.775879 14.310948 5.054036 4.504244 2.091005 6.014430 7.459593 8.003001 13.908815 3.906296 4.694541 2.487710 6.128186 3.359996 5.357127 5.830557 1.099615 10.155829 9.324388 11.559063 9.766512 12.460214 10.844619 12.168873 6.036185 4.524096 6.045282 5.836880 6.451924 6.450473 0.000000 3.564719 2.692562 15.662206 14.992169 5.706367 4.061752 2.128167 6.058962 7.881887 8.647421 14.712795 4.376969 4.696360 3.231137 6.509317 2.730846 6.349201 5.117577 1.102224 10.934864 9.943551 12.295224 10.728825 13.309282 11.900520 13.162254 7.149247 5.701689 6.931440 4.867059 5.659385 5.932148 1.810162 0.000000 3.563873 2.692325 15.668820 15.003715 5.708169 4.063946 2.128241 6.062841 7.886508 8.649839 14.720759 4.377369 4.698700 3.230738 6.512663 2.731613 6.349569 5.120235 1.102185 10.937769 9.948489 12.301770 10.725795 13.314223 11.896604 13.162501 6.921365 5.703206 7.157822 4.871516 5.937453 5.657812 1.810297 1.786258 0.000000 6.447102 7.293476 8.551003 7.186225 3.343689 4.949332 6.434405 2.488383 1.031151 2.110132 7.341930 4.240909 3.809450 5.671909 2.039613 6.211924 4.188264 5.186227 7.897835 4.021170 2.557805 4.911189 4.891091 6.274607 6.267562 6.881207 4.232980 5.196738 4.216466 6.285768 4.905576 4.923425 8.146686 8.402449 8.409653 0.000000 7.988577 9.564274 6.260897 4.842130 4.904351 7.236681 8.461673 4.772871 2.561563 2.125787 5.024456 6.124110 6.006509 7.476554 3.948090 8.429482 5.121639 7.533621 9.873316 2.203360 1.106850 2.671223 3.503105 4.075559 4.667928 4.918609 4.862656 6.222664 4.837781 8.633140 7.214756 7.233224 9.953151 10.424726 10.433149 2.347537 0.000000 9.943378 11.963125 3.955071 2.406342 7.018783 9.651426 10.717982 7.196682 4.902394 4.044470 2.673561 8.344975 8.384593 9.615120 6.265065 10.800599 6.864657 9.977892 12.078959 2.201010 2.727155 1.094574 3.457848 2.163318 3.925873 3.448607 6.439425 7.924170 6.410364 11.077368 9.637367 9.657482 12.041814 12.655717 12.665929 4.792013 2.444507 0.000000 6.476686 9.850189 6.092829 6.083130 4.376889 7.883700 7.981240 5.915833 3.895414 2.583429 5.375065 5.762564 6.504339 6.610045 4.557519 8.586953 3.413855 8.812156 9.074584 2.174693 2.746012 3.435080 1.094111 3.888034 2.179539 3.445919 2.908910 4.220056 2.922455 9.817455 8.759035 8.756994 8.724548 9.744562 9.737218 4.690845 3.838746 4.359237 0.000000 8.510406 12.260394 4.849309 5.775188 6.819429 10.365858 10.276431 8.423824 6.333244 4.975571 4.664621 8.165850 8.992598 8.858993 7.067208 10.997405 5.680449 11.321036 11.242851 3.454347 4.700841 3.926511 2.170740 3.415573 1.094623 2.172254 5.122422 6.258291 5.130913 12.320828 11.257299 11.255184 10.751733 11.920587 11.912496 7.027756 5.632550 5.020481 2.509964 0.000000 10.789037 14.149689 2.433637 3.977041 8.682469 12.072356 12.344382 9.870436 7.554160 6.221467 2.695217 10.090179 10.690148 10.976741 8.594847 12.891913 7.777714 12.824606 13.434999 3.952735 5.417582 3.451295 3.454574 2.171405 2.200741 1.092757 7.197719 8.518458 7.187935 13.884840 12.644277 12.650756 13.042511 14.091668 14.091261 7.973774 5.985274 4.330114 4.367117 2.536368 0.000000 0.6863264 0.0601416 0.0553560 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= 268 268 268 269 270 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 90691 LenC2= 12825 LenP2D= 39945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.25D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 262 262 263 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1262.50417233080 -1261.57057170352 0.933600627280 -1260.56987168065 1.000700022869 -1262.77877005797 -2.208898377320 -1263.06308266787 -0.284312609895 -1263.06062934097 0.002453326901 -1263.05546589586 0.005163445104 -1263.08869228839 -0.033226392525 -1263.08940084197 -0.000708553576 -1263.08942724124 -0.000026399272 -1263.08945092809 -0.000023686851 -1263.08942397554 0.000026952545 -1263.08941964751 0.000004328028 -1263.08942515127 -0.000005503752 -1263.08942550455 -0.000000353289 -1263.08942560978 -0.000000105227 -1263.08942569516 -0.000000085379 -1263.08942570155 -0.000000006390 -1263.08942570200 -0.000000000452 -1263.08942570205 -0.000000000052 -1263.08942570208 -0.000000000022 -1263.08942570 21 1.258313669951e+03 -7.239949523213e+03 2.572957989794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00853194e-01 -4.58527036e-01 2.33026757e-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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009761403 0.050191081 -0.062051568 -0.061203004 -0.026898440 0.007361117 0.067079218 -0.001844691 -0.069278079 0.012003159 0.026620563 0.091966009 0.000882827 -0.006530017 0.004474417 0.005835440 0.000311448 0.001710461 -0.003479063 -0.003737213 0.005918497 0.012747621 0.009097119 -0.003584169 -0.027352569 -0.018159674 -0.004906929 0.005297751 0.006331134 -0.003440621 -0.065063227 -0.020305998 -0.018670951 -0.005263237 -0.010582246 0.011288977 0.003205773 0.014667781 -0.016801638 -0.006677049 -0.041879501 0.051571282 -0.013286415 -0.004160388 0.016725437 0.053248195 0.021241356 -0.003549545 0.006250464 0.010806981 -0.010913748 -0.001988017 -0.001321787 0.000828494 -0.001252841 0.003373197 -0.000038971 -0.009381127 -0.002136486 0.011360316 0.012955265 -0.000329703 -0.008208042 0.008048307 0.001334314 0.008124653 -0.009622074 -0.002489381 -0.007307842 -0.008867912 -0.002401650 -0.002614788 -0.004886794 -0.002438954 -0.008346165 0.015185995 0.001933305 -0.006743164 -0.002004210 0.000393270 0.003099072 0.001906572 -0.005326518 0.007953591 -0.000466041 -0.002330679 0.000457947 0.004034330 0.004451648 -0.004063779 0.000649899 0.000522447 -0.001136266 0.000457894 0.001205964 -0.000654903 0.004113938 -0.003758522 0.003660129 0.003542356 -0.002106585 0.001140577 -0.000124128 -0.000871333 0.000161884 -0.001146078 0.004963601 -0.001834371 -0.004533457 0.003174697 0.005188026 0.000429199 -0.000367235 -0.000964588 -0.000637233 -0.000112558 0.001859548 -0.000132702 -0.000829713 -0.001776806 -0.000268431 0.000299365 0.002036501 0.091966009 0.019557022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.12203247805 -1263.12204482640 -0.000012348347 -1263.12204468637 0.000000140029 -1263.12204487347 -0.000000187101 -1263.12204488856 -0.000000015094 -1263.12204489273 -0.000000004168 -1263.12204489293 -0.000000000200 -1263.12204489297 -0.000000000043 -1263.12204489298 -0.000000000008 -1263.12204489 9 1.257575131234e+03 -7.204795183711e+03 2.555698054151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810441 -18.810299 -18.750209 -18.748030 -14.220940 -14.105879 -14.092962 -14.081604 -14.072786 -14.062543 -14.021665 -10.044799 -10.034960 -10.025019 -9.995621 -9.988908 -9.973655 -9.962617 -9.961504 -9.951795 -9.950015 -9.947276 -9.947153 -9.946845 -9.937687 -9.925210 -1.119722 -1.003201 -0.987373 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85919 0.97031 0.87057 1.29774 1.05105 1.02769 0.45532 0.37376 0.25212 1.13251 0.85919 0.97205 0.85995 1.05367 1.09347 1.23533 0.24673 0.40185 0.41266 1.13277 0.85882 0.99198 0.93108 1.08025 1.04517 1.15921 0.29219 0.35985 0.34941 1.13276 0.85882 0.99157 0.93030 1.37110 1.01831 0.89602 0.45147 0.34636 0.20852 1.15917 0.83105 0.82614 0.71209 0.96630 1.12041 0.99882 0.10625 0.35429 0.12037 1.15913 0.83108 0.82142 0.70679 0.96145 1.13946 1.00332 0.02935 0.36675 0.14313 1.15926 0.83099 0.82682 0.72008 0.96942 1.11517 0.98128 0.10390 0.38322 0.13141 1.15973 0.83034 0.87890 0.76269 0.88399 0.96797 1.08111 -0.05394 0.32241 0.30230 1.15910 0.83116 0.82843 0.72067 0.93804 1.17101 1.00344 0.09992 0.39980 0.20368 1.15982 0.83018 0.89449 0.76806 0.90994 0.90125 1.07504 -0.06101 0.26718 0.22368 1.15967 0.83046 0.89521 0.64845 0.99663 0.95722 0.95271 0.15858 0.27698 0.10249 1.17412 0.81407 0.74476 0.33263 0.81085 0.92763 0.91822 -0.10031 0.20522 0.00034 1.17424 0.81407 0.76508 0.30525 0.85039 0.85543 0.90052 -0.07852 0.18656 0.10361 1.17447 0.81398 0.78513 0.20610 0.85801 0.78952 0.86084 0.10816 0.15267 0.07880 1.17427 0.81432 0.77670 0.15516 0.86037 0.86580 0.84654 -0.03110 0.18004 0.19387 1.17443 0.81438 0.78575 0.15965 0.86117 0.80912 0.83574 0.05175 0.16011 0.14183 1.17422 0.81432 0.73598 0.72447 0.95047 0.93366 0.81264 0.16649 0.18926 0.12869 1.17423 0.81436 0.73566 0.71007 0.99483 0.92938 0.77129 0.20148 0.19149 0.09328 1.17424 0.81434 0.73565 0.70309 0.82146 0.95942 0.91166 0.10009 0.21322 0.16778 1.17437 0.81398 0.75999 0.40897 0.91207 0.79445 0.89789 -0.19861 0.15077 -0.20668 1.17431 0.81416 0.76001 0.53085 0.87015 0.82854 0.91782 0.04319 0.23389 0.22558 1.17435 0.81397 0.75040 0.60245 0.91224 0.77811 0.93182 0.12543 0.22002 0.19912 1.17440 0.81398 0.75638 0.57641 0.95748 0.75712 0.88726 0.15621 0.19892 0.09719 1.17440 0.81397 0.76915 0.35723 0.79819 0.85626 0.91800 -0.08547 0.16361 -0.14812 1.17441 0.81412 0.75597 0.53219 0.90901 0.77557 0.92392 -0.07882 0.22389 0.15081 1.17439 0.81407 0.75698 0.56295 0.95668 0.76446 0.88976 0.13235 0.19888 0.11067 0.51009 0.24742 0.50085 0.20413 0.51004 0.24708 0.50289 0.22309 0.50929 0.24526 0.50931 0.24533 0.50387 0.22694 0.50849 0.24130 0.50851 0.24115 0.48511 0.19846 0.51270 0.26479 0.50580 0.21137 0.51268 0.22008 0.51355 0.24379 0.50603 0.20348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290270 -0.267416 -0.200738 -0.205232 -0.194885 -0.161872 -0.221566 -0.135496 -0.355248 0.031376 0.021608 0.172478 0.123378 0.172321 0.164045 0.206059 -0.630202 -0.616067 -0.600939 0.492808 -0.398498 -0.507924 -0.375356 0.382788 -0.181072 -0.361189 0.242487 0.295023 0.242872 0.274019 0.245452 0.245360 0.269191 0.250205 0.250347 0.316430 0.222513 0.282827 0.267241 0.242654 0.290489 0.00000 -4.94505556e-02 -3.04228499e-02 9.16618809e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1257 -0.0773 0.0233 0.1494 -228.1575 -149.5221 -144.1236 0.3650 -11.1493 -3.1650 -54.2231 24.4123 29.8108 0.3650 -11.1493 -3.1650 -313.8714 4.3050 -9.8857 13.1738 30.6002 -126.4232 36.9735 -1.9864 -6.0297 -19.6173 -27115.1629 -530.2095 -1730.1849 -1008.3266 336.5918 -663.8737 353.8981 184.2337 311.3296 -3471.1487 -3700.1735 -367.8579 124.9837 108.6488 -115.2692 0 -1263.1220449 7.387E-9 1.97E-5 -40.3135416,18.1499556,22.163586,0.2713587,-8.2892549,-2.3531175 C01 [X(C15H15N7O4)] -0.0494506 -0.0304228 0.0091662 @ -0.000003158 0.000005315 -0.000010944 0.000018267 0.000007355 -0.000015759 -0.000002781 -0.000013028 -0.000009027 -0.000004657 -0.000012786 -0.000005900 0.000031984 -0.000071785 -0.000017003 0.000012486 -0.000002124 0.000011596 -0.000012582 -0.000002800 -0.000004600 0.000015626 -0.000042343 0.000020953 0.000019648 0.000048638 -0.000012963 -0.000049686 -0.000022241 0.000032266 0.000046871 0.000038216 0.000036441 -0.000055926 0.000028698 0.000031704 -0.000004724 0.000027041 -0.000025099 0.000042766 -0.000008844 -0.000012797 0.000014365 0.000048188 -0.000017956 -0.000023171 -0.000015928 0.000032619 0.000003707 0.000023477 -0.000002546 0.000000102 0.000013154 -0.000002541 -0.000002896 -0.000005347 0.000000394 -0.000005052 0.000011445 0.000000198 0.000002978 0.000001346 -0.000006630 0.000033553 0.000000487 0.000016031 -0.000006940 -0.000007602 -0.000002866 -0.000082913 -0.000005716 -0.000029696 -0.000003542 0.000000981 0.000004122 0.000029237 -0.000004879 0.000003515 -0.000004771 -0.000003228 -0.000007113 -0.000000306 -0.000008834 -0.000004286 0.000006949 -0.000008253 0.000007803 -0.000002253 0.000003638 0.000000817 0.000004608 0.000001955 -0.000002628 -0.000003766 0.000000961 0.000004180 0.000003026 -0.000004265 -0.000000799 -0.000001558 0.000001441 -0.000002478 -0.000000043 -0.000003581 0.000003804 -0.000009635 -0.000001525 -0.000004787 -0.000001570 -0.000006086 -0.000001098 -0.000002989 0.000002764 -0.000002152 0.000001785 -0.000006230 -0.000001289 -0.000000385 -0.000005628 -0.000002914 -0.000002654 -0.000002050 -0.000000571 342.20499999999976 AuxInfo=1/0/N:17,18,19,25,23,26,22,21,20,24,12,13,14,15,16,10,8,9,5,6,7,11,1,2,3,4/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,23.1,24.1,25.1,26.1/rA:41O1O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5;s6s8s12;s1s7s12;s5s8s9;s2s6s7;s5;s6;s7;;s10s20;s20;s20;s11s22;s23;s24s25;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000239626 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H15N7O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.20499999999976 0 1 AuxInfo=1/0/N:17,18,19,25,23,26,22,21,20,24,12,13,14,15,16,10,8,9,5,6,7,11,1,2,3,4/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,23.1,24.1,25.1,26.1/rA:41O1O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5;s6s8s12;s1s7s12;s5s8s9;s2s6s7;s5;s6;s7;;s10s20;s20;s20;s11s22;s23;s24s25;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5342.inp" -scrdir="/scratch/" chk=000239626-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 000239626 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 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000105 0.000033 0.087554 0.022545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.276622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2128.3999710729 290 684 290 93 93 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.20499999999976 AuxInfo=1/0/N:17,18,19,25,23,26,22,21,20,24,12,13,14,15,16,10,8,9,5,6,7,11,1,2,3,4/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,23.1,24.1,25.1,26.1/rA:41O1O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5;s6s8s12;s1s7s12;s5s8s9;s2s6s7;s5;s6;s7;;s10s20;s20;s20;s11s22;s23;s24s25;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716735 0.000000 12.542387 15.386600 0.000000 12.158549 14.366650 2.280161 0.000000 3.136590 5.476018 10.056934 9.339089 0.000000 4.200384 2.346988 13.164207 12.057538 3.577002 0.000000 2.372580 2.344693 13.817436 13.073117 3.766790 2.414688 0.000000 4.736605 4.806705 10.788847 9.602843 2.302671 2.466768 4.112900 0.000000 5.618807 7.066189 8.415619 7.302367 2.482247 4.776071 5.903016 2.374226 0.000000 5.945706 8.147015 7.240559 6.369388 2.976099 5.937448 6.706379 3.650792 1.368968 0.000000 11.703315 14.303550 1.290187 1.291347 9.065662 12.046711 12.831945 9.638768 7.275367 6.169504 0.000000 2.428282 4.095464 11.468779 10.695311 1.417043 2.439394 2.378284 2.308928 3.584612 4.328107 10.463319 0.000000 3.695437 3.586837 11.818387 10.785367 2.247945 1.384225 2.738695 1.382910 3.483049 4.580086 10.720957 1.404450 0.000000 1.273636 3.699889 12.536560 11.923196 2.597642 2.928184 1.443164 3.675544 4.972253 5.571106 11.599112 1.437140 2.501082 0.000000 4.417042 5.742439 9.658694 8.655547 1.384181 3.512441 4.518259 1.367118 1.386599 2.425057 8.561533 2.226842 2.160783 3.644459 0.000000 3.706209 1.263864 14.160795 13.197772 4.214152 1.417775 1.422183 3.733195 5.898540 6.928097 13.094749 2.831903 2.423032 2.565942 4.546719 0.000000 3.142912 6.617374 9.420491 9.030010 1.478458 4.946583 4.600841 3.741800 3.175657 2.998709 8.561247 2.563898 3.680500 3.203134 2.595763 5.362430 0.000000 5.675847 2.827058 13.687320 12.367439 4.713797 1.475465 3.777675 2.954185 5.303709 6.604433 12.506614 3.788104 2.484360 4.403528 4.266965 2.502013 6.163006 0.000000 2.805697 2.726733 15.036010 14.406941 5.068037 3.744638 1.481473 5.594366 7.325368 8.042028 14.100241 3.750373 4.219087 2.501851 5.948744 2.452427 5.661260 4.954406 0.000000 7.981386 10.567508 4.819650 4.185629 5.274129 8.360562 9.040703 6.032228 3.667777 2.424882 3.791800 6.674451 7.004931 7.814261 4.848940 9.341515 4.846510 8.971389 10.313768 0.000000 7.257698 9.340766 6.112855 5.076999 4.292106 7.073395 7.999698 4.676283 2.304830 1.321451 4.973401 5.623493 5.754501 6.889096 3.601015 8.146771 4.250203 7.583579 9.352540 1.465322 0.000000 9.395019 11.816552 3.645840 2.766965 6.629734 9.558016 10.387867 7.156399 4.788807 3.695491 2.488977 8.012135 8.232777 9.194939 6.074140 10.611887 6.263565 10.042771 11.689120 1.418918 2.485116 0.000000 7.526723 10.695349 5.019499 5.015490 5.231912 8.631268 8.925632 6.497943 4.273716 2.905088 4.281033 6.643425 7.247416 7.587863 5.183862 9.438174 4.421893 9.443338 10.072928 1.427749 2.532912 2.450323 0.000000 10.243527 13.005960 2.382177 2.383297 7.682096 10.792720 11.446155 8.437194 6.063302 4.861871 1.487061 9.091544 9.441552 10.182110 7.283447 11.778851 7.105230 11.356137 12.683698 2.438499 3.773051 1.408288 2.793980 0.000000 8.591257 12.013789 4.187800 4.803143 6.537895 9.996968 10.160063 7.900139 5.679715 4.311718 3.781602 7.934082 8.612957 8.783038 6.576871 10.751922 5.581498 10.841178 11.235793 2.465192 3.818237 2.831897 1.407842 2.420227 0.000000 9.919092 13.128538 2.775572 3.652802 7.677451 11.021909 11.377294 8.794255 6.468319 5.143535 2.496121 9.091453 9.642360 10.033089 7.531639 11.875107 6.851195 11.747941 12.511048 2.860379 4.325489 2.472474 2.452147 1.410959 1.413461 0.000000 3.843841 7.280862 8.859008 8.537288 2.128954 5.556105 5.311333 4.165519 3.231394 2.804646 8.029156 3.273406 4.271005 3.943280 2.948442 6.033660 1.101567 6.701940 6.358628 4.391638 3.937104 5.790974 3.899533 6.573520 5.021226 6.285381 0.000000 2.270661 6.362262 10.303686 10.041322 2.087231 5.039052 4.151264 4.360329 4.208560 4.099342 9.508487 2.609841 3.950386 2.708612 3.422713 5.156148 1.101114 6.394144 4.989317 5.858081 5.341080 7.276460 5.284800 8.035014 6.321174 7.655834 1.805639 0.000000 3.853073 7.289622 8.836930 8.507374 2.128739 5.561716 5.320269 4.163566 3.217593 2.790439 8.004403 3.280228 4.274750 3.952300 2.942827 6.041767 1.101445 6.706293 6.367951 4.374559 3.916679 5.767336 3.897071 6.553189 5.019787 6.274221 1.790364 1.806176 0.000000 6.096616 2.308697 14.780989 13.466321 5.611187 2.088774 3.930285 4.022436 6.386230 7.670846 13.603835 4.528165 3.365000 4.859213 5.301325 2.515669 7.017600 1.099581 4.843425 10.051940 8.673701 11.137442 10.485140 12.444902 11.876483 12.812573 7.588699 7.124729 7.592924 0.000000 6.142995 3.586747 13.398360 12.001917 4.866984 2.123921 4.406597 2.931350 5.135459 6.458875 12.198443 4.123034 2.791085 4.888330 4.247599 3.227676 6.321766 1.102897 5.620263 8.759699 7.349108 9.764505 9.321386 11.099518 10.721614 11.562295 6.928415 6.654279 6.696830 1.806515 0.000000 6.143675 3.579785 13.413192 12.023248 4.873037 2.124283 4.404706 2.942699 5.148117 6.468100 12.215056 4.125449 2.796037 4.888658 4.257333 3.223904 6.326545 1.102951 5.617574 8.769912 7.362143 9.779520 9.324358 11.112355 10.723877 11.569436 6.697066 6.659217 6.936448 1.806285 1.792662 0.000000 2.253474 3.804728 14.775878 14.310948 5.054036 4.504243 2.091004 6.014430 7.459593 8.003000 13.908814 3.906296 4.694541 2.487709 6.128185 3.359995 5.357127 5.830556 1.099615 10.155829 9.324387 11.559062 9.766511 12.460214 10.844618 12.168872 6.036185 4.524096 6.045281 5.836879 6.451924 6.450473 0.000000 3.564719 2.692562 15.662205 14.992169 5.706366 4.061751 2.128166 6.058962 7.881887 8.647421 14.712795 4.376969 4.696359 3.231137 6.509316 2.730846 6.349201 5.117576 1.102224 10.934863 9.943551 12.295223 10.728824 13.309281 11.900520 13.162254 7.149247 5.701689 6.931439 4.867058 5.659385 5.932147 1.810162 0.000000 3.563873 2.692325 15.668819 15.003715 5.708169 4.063946 2.128240 6.062842 7.886509 8.649839 14.720760 4.377369 4.698700 3.230738 6.512663 2.731613 6.349569 5.120236 1.102185 10.937769 9.948488 12.301769 10.725794 13.314223 11.896603 13.162501 6.921364 5.703205 7.157822 4.871516 5.937454 5.657812 1.810297 1.786258 0.000000 6.447102 7.293475 8.551002 7.186226 3.343689 4.949331 6.434405 2.488383 1.031150 2.110132 7.341931 4.240908 3.809450 5.671909 2.039613 6.211924 4.188264 5.186226 7.897834 4.021171 2.557805 4.911189 4.891091 6.274607 6.267563 6.881208 4.232981 5.196738 4.216466 6.285768 4.905575 4.923424 8.146685 8.402448 8.409653 0.000000 7.988578 9.564274 6.260896 4.842130 4.904352 7.236681 8.461674 4.772871 2.561563 2.125787 5.024456 6.124110 6.006510 7.476555 3.948091 8.429483 5.121640 7.533621 9.873317 2.203360 1.106850 2.671223 3.503105 4.075559 4.667928 4.918609 4.862657 6.222664 4.837782 8.633140 7.214756 7.233224 9.953151 10.424726 10.433150 2.347537 0.000000 9.943377 11.963124 3.955071 2.406342 7.018782 9.651426 10.717982 7.196681 4.902393 4.044469 2.673562 8.344974 8.384593 9.615120 6.265065 10.800599 6.864657 9.977891 12.078959 2.201010 2.727155 1.094574 3.457848 2.163318 3.925873 3.448608 6.439425 7.924170 6.410364 11.077368 9.637367 9.657481 12.041813 12.655716 12.665929 4.792013 2.444506 0.000000 6.476686 9.850188 6.092829 6.083130 4.376889 7.883700 7.981240 5.915834 3.895415 2.583429 5.375065 5.762564 6.504339 6.610045 4.557520 8.586952 3.413855 8.812156 9.074584 2.174692 2.746012 3.435080 1.094111 3.888034 2.179539 3.445919 2.908910 4.220056 2.922455 9.817455 8.759035 8.756994 8.724548 9.744561 9.737218 4.690846 3.838746 4.359237 0.000000 8.510406 12.260393 4.849309 5.775188 6.819429 10.365858 10.276431 8.423824 6.333244 4.975571 4.664621 8.165849 8.992598 8.858993 7.067208 10.997405 5.680449 11.321036 11.242851 3.454347 4.700842 3.926510 2.170740 3.415573 1.094623 2.172254 5.122422 6.258291 5.130913 12.320829 11.257299 11.255184 10.751733 11.920587 11.912496 7.027756 5.632550 5.020481 2.509964 0.000000 10.789037 14.149689 2.433637 3.977040 8.682469 12.072356 12.344382 9.870436 7.554159 6.221467 2.695216 10.090179 10.690148 10.976742 8.594847 12.891913 7.777714 12.824606 13.435000 3.952734 5.417583 3.451294 3.454574 2.171404 2.200741 1.092756 7.197719 8.518459 7.187936 13.884840 12.644277 12.650756 13.042510 14.091668 14.091261 7.973775 5.985273 4.330114 4.367117 2.536369 0.000000 C15H15N7O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.20499999999976 AuxInfo=1/0/N:17,18,19,25,23,26,22,21,20,24,12,13,14,15,16,10,8,9,5,6,7,11,1,2,3,4/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,23.1,24.1,25.1,26.1/rA:41O1O1O1O1NNNN2NN2NC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5;s6s8s12;s1s7s12;s5s8s9;s2s6s7;s5;s6;s7;;s10s20;s20;s20;s11s22;s23;s24s25;s17;s17;s17;s18;s18;s18;s19;s19;s19;s9;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6863264 0.0601416 0.0553560 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= 17391 NPrTT= 90691 LenC2= 12825 LenP2D= 39945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.25D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 262 262 262 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1262.49929654641 -1262.53461575946 -0.035319213048 -1260.39665713569 2.137958623775 -1262.70776720255 -2.311110066865 -1263.06850327120 -0.360736068652 -1263.08086873330 -0.012365462096 -1263.09681060734 -0.015941874035 -1263.11953215468 -0.022721547341 -1263.12179341263 -0.002261257954 -1263.12199024247 -0.000196829842 -1263.12204154265 -0.000051300175 -1263.12204669752 -0.000005154874 -1263.12204007112 0.000006626405 -1263.12203793567 0.000002135448 -1263.12204078586 -0.000002850195 -1263.12204071162 0.000000074239 -1263.12204082562 -0.000000113997 -1263.12204090263 -0.000000077004 -1263.12204090696 -0.000000004336 -1263.12204090727 -0.000000000312 -1263.12204090733 -0.000000000055 -1263.12204090725 0.000000000081 -1263.12204091 22 1.257575084246e+03 -7.204795065100e+03 2.555697968874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563465. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.93D+03 3.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 5.70D+02 5.73D+00. 123 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.87D+00 1.07D-01. 123 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.61D-03 3.50D-03. 105 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.98D-07 6.85D-05. 31 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.32D-11 5.85D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 5.25D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 630 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 556.426 -5.297 245.822 0.085 0.524 98.644 966.154 -27.454 607.054 0.347 1.891 154.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4328.200S Sun Feb 4 15:20:38 2018 -18.81044 -18.81030 -18.75020 -18.74803 -14.22094 -14.10588 -14.09296 -14.08161 -14.07279 -14.06255 -14.02166 -10.04480 -10.03496 -10.02502 -9.99562 -9.98891 -9.97366 -9.96261 -9.96150 -9.95180 -9.95002 -9.94728 -9.94715 -9.94685 -9.93769 -9.92521 -1.11972 -1.00320 -0.98737 -0.96505 -0.96446 -0.95527 -0.90154 -0.86295 -0.84993 -0.83607 -0.81585 -0.75578 -0.73435 -0.72346 -0.68016 -0.67432 -0.65984 -0.65428 -0.63749 -0.61570 -0.59131 -0.58120 -0.56490 -0.56188 -0.53445 -0.51602 -0.50303 -0.49128 -0.48260 -0.47840 -0.46869 -0.46708 -0.46464 -0.45639 -0.44088 -0.43617 -0.42739 -0.42495 -0.41570 -0.41156 -0.41038 -0.40831 -0.38734 -0.38189 -0.38073 -0.37023 -0.36854 -0.36170 -0.35782 -0.35031 -0.34966 -0.34791 -0.34612 -0.30944 -0.28707 -0.27879 -0.27705 -0.27123 -0.26651 -0.26540 -0.26257 -0.24822 -0.24245 -0.23608 -0.22853 -0.21869 -0.19301 -0.14868 -0.11455 -0.06773 -0.06627 -0.03245 -0.02776 -0.00753 0.02028 0.04010 0.05281 0.06038 0.06358 0.06831 0.07004 0.07136 0.08653 0.08960 0.09873 0.10058 0.10783 0.11777 0.12140 0.12491 0.13423 0.13888 0.14707 0.14796 0.15517 0.16371 0.16551 0.16997 0.17267 0.17642 0.17825 0.18155 0.19219 0.19320 0.19383 0.20100 0.20598 0.20753 0.21990 0.22437 0.23390 0.23568 0.24147 0.25168 0.25845 0.26059 0.26391 0.26726 0.27507 0.27796 0.28557 0.29141 0.29922 0.30007 0.30610 0.30768 0.31012 0.31710 0.32169 0.32515 0.33371 0.33702 0.34379 0.34967 0.35221 0.35838 0.36291 0.36545 0.37351 0.37426 0.38041 0.38705 0.39140 0.39250 0.40712 0.40752 0.41649 0.41816 0.43258 0.45335 0.45737 0.45749 0.46495 0.47572 0.48258 0.49921 0.50133 0.51458 0.51663 0.51874 0.52662 0.53086 0.53096 0.56794 0.56963 0.58203 0.58809 0.59410 0.60111 0.61169 0.61923 0.62734 0.63435 0.64724 0.66031 0.66397 0.66883 0.69063 0.69089 0.69755 0.72432 0.73091 0.74525 0.75920 0.77924 0.77977 0.78488 0.80753 0.81453 0.81479 0.83332 0.85575 0.86624 0.87078 0.87355 0.88583 0.90062 0.90370 0.92034 0.93534 0.95001 0.96068 0.96717 0.97748 1.00663 1.02069 1.03224 1.04119 1.05177 1.05580 1.05867 1.07464 1.07668 1.08286 1.09870 1.13176 1.14768 1.16248 1.16844 1.17473 1.21890 1.24067 1.25492 1.26648 1.27633 1.30103 1.36064 1.37627 1.42252 1.42977 1.43777 1.47427 1.50388 1.52106 1.54315 1.67367 1.71391 1.73269 22.23986 22.30834 22.39037 22.45129 22.49241 22.51894 22.53742 22.54984 22.55965 22.57807 22.59531 22.61715 22.67210 22.69455 22.74080 31.33207 31.40285 31.46446 31.47941 31.49425 31.50301 31.55037 41.43820 41.54278 41.54689 41.55923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.290307 -0.267333 -0.200741 -0.205235 -0.195107 -0.161534 -0.221554 -0.135495 -0.355137 0.031369 0.021608 0.172903 0.123069 0.172309 0.163913 0.205773 -0.630083 -0.616128 -0.600852 0.492819 -0.398481 -0.508047 -0.375266 0.382918 -0.181178 -0.361197 0.242465 0.294965 0.242861 0.274025 0.245458 0.245379 0.269165 0.250185 0.250330 0.316436 0.222493 0.282857 0.267182 0.242698 0.290494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 N N N N N C C C C C C C C C C C C C C C -0.290307 -0.267333 -0.200741 -0.205235 -0.195107 -0.161534 -0.221554 -0.135495 -0.038701 0.031369 0.021608 0.172903 0.123069 0.172309 0.163913 0.205773 0.150209 0.148734 0.168828 0.492819 -0.175988 -0.225190 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