Gaussian 09 GINC-KIMIK2030 CBGUSER 000296866 EM64L-G09RevD.01 22-Apr-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,13,4,10,11,6,5,8,7,9,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,14.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s3;s3;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18630.inp" -scrdir="/scratch/" chk=000296866.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 000296866 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 16 16 14 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 14.0030740 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 2 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 9 29 9 7 24 25 5 6 15 16 7 17 18 8 19 20 9 21 10 11 12 22 13 23 14 26 14 27 28 1.3727 0.9948 1.2075 1.4763 1.0175 1.0179 1.5323 1.5369 1.1085 1.1087 1.5411 1.1115 1.11 1.5053 1.1092 1.1091 1.5357 1.1291 1.4034 1.4033 1.3973 1.0878 1.3974 1.0879 1.3985 1.0888 1.3985 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 24 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 3 3 3 5 5 9 6 6 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 24 25 25 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 10 11 11 2 7 7 12 22 22 13 23 23 14 26 26 14 27 27 13 28 28 112.9861 111.4694 111.6262 107.3366 111.0307 110.7729 110.356 109.5159 109.3634 105.655 114.0587 109.6956 110.0877 108.0652 108.4761 106.1362 110.5805 110.0626 110.1186 110.4054 110.3633 105.1839 111.559 112.2098 107.5743 109.4711 108.4338 107.4202 120.221 120.227 119.5509 120.2692 110.2614 129.4547 120.1052 120.0393 119.8554 120.1052 120.0462 119.8486 120.2383 119.8301 119.9316 120.2385 119.827 119.9345 119.7616 120.117 120.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 24 24 24 25 25 25 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 3 3 5 5 21 21 6 6 11 11 6 6 10 10 8 8 22 22 8 8 23 23 10 10 26 26 11 11 27 27 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 5 9 21 5 9 21 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 3 9 21 3 9 21 3 9 21 10 11 10 11 10 11 1 2 1 2 1 2 12 22 12 22 13 23 13 23 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 1.4171 -179.8546 175.3351 52.0748 -65.8633 55.3104 -67.9498 174.112 -176.4878 62.1452 -54.2923 -54.5746 -175.9416 67.6209 62.0772 -59.2898 -175.7273 -178.7315 -56.4811 59.0334 58.6253 -179.1243 -63.6098 -56.7165 65.5339 -178.9516 -66.3676 58.4366 175.3443 55.8982 -179.2976 -62.3899 170.5565 -64.6393 52.2684 -88.581 91.0429 149.3696 -31.0064 33.5106 -146.8655 -161.8038 16.7737 73.7707 -107.6518 -43.7743 134.8032 179.8153 -0.066 0.1888 -179.6925 -179.829 0.0987 -0.2025 179.7252 -0.0508 179.9874 179.8306 -0.1312 0.0784 -179.9427 -179.8495 0.1295 -0.0744 179.9671 179.8874 -0.0711 0.0606 -179.9809 -179.9183 0.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5952 LenP2D= 19943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.06D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00129 0.00194 0.00283 0.00293 0.00355 0.01532 0.01993 0.02045 0.02079 0.02087 0.02104 0.02110 0.02114 0.02117 0.02119 0.02873 0.03464 0.03569 0.03674 0.04103 0.04534 0.04695 0.04937 0.05413 0.05451 0.06025 0.08187 0.08653 0.09332 0.11974 0.12427 0.12847 0.15380 0.15909 0.15999 0.15999 0.16000 0.16004 0.16037 0.16068 0.17158 0.19058 0.21212 0.21890 0.22000 0.22021 0.22588 0.23161 0.23931 0.24868 0.26082 0.28042 0.28759 0.29762 0.30269 0.31789 0.32348 0.32587 0.32624 0.32676 0.32705 0.32849 0.33154 0.34388 0.34956 0.34988 0.35054 0.35092 0.35687 0.41624 0.41665 0.44472 0.44756 0.45186 0.45835 0.45985 0.48017 0.48725 0.52168 0.88647 RFO step: Lambda=-4.49516244D-09. 1 2 3 0.00221872 0.00000240 0.00000000 0.00000145 0.00000002 0.00000002 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 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 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 2.65365 1.88248 2.36290 2.77128 1.93708 1.93877 2.91761 2.93791 2.09423 2.09254 2.94563 2.09054 2.09179 2.87587 2.09455 2.09325 2.91661 2.08986 2.68074 2.68286 2.67173 2.07381 2.66966 2.07427 2.67182 2.07142 2.67347 2.07142 2.07087 1.91104 1.98279 1.97390 1.93140 1.94723 1.93265 1.92050 1.90146 1.89480 1.86493 1.99630 1.90992 1.91755 1.85913 1.89458 1.88247 1.96528 1.89138 1.89674 1.92204 1.92101 1.86431 1.94858 1.97297 1.89515 1.91340 1.86706 1.86147 2.11231 2.10536 2.06507 2.12918 1.94473 2.20924 2.11127 2.08225 2.08967 2.11135 2.08254 2.08927 2.09661 2.09249 2.09408 2.09659 2.09286 2.09373 2.08549 2.09888 2.09881 0.00683 -3.12594 -2.83102 1.28509 -0.77680 1.23163 -0.93544 -2.99734 -3.13689 1.06236 -1.00138 -1.01583 -3.09977 1.11969 1.04199 -1.04194 -3.10567 -3.12686 -0.99637 1.02338 1.01729 -3.13541 -1.11566 -1.00758 1.12291 -3.14053 -1.04804 1.15213 -3.11907 1.06419 -3.01882 -1.00683 3.08717 -0.99584 1.01614 -1.69189 1.41692 2.47822 -0.69615 0.42730 -2.74707 -2.87824 0.27267 1.21874 -1.91353 -0.79681 2.35411 3.10744 -0.03807 -0.00212 3.13556 -3.10794 0.04025 0.00174 -3.13325 0.00073 3.13848 -3.13693 0.00082 0.00002 -3.13726 3.13498 -0.00229 0.00108 3.13873 -3.13667 0.00099 -0.00145 -3.13910 3.13583 -0.00183 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00005 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00005 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00006 -0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00045 0.00042 0.00045 0.00044 0.00040 0.00044 -0.00038 -0.00034 -0.00033 -0.00034 -0.00030 -0.00030 -0.00037 -0.00033 -0.00033 0.00008 0.00005 0.00003 0.00005 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00006 -0.00004 -0.00006 -0.00009 -0.00007 -0.00009 -0.00009 -0.00008 -0.00009 -0.00279 -0.00264 -0.00276 -0.00260 -0.00270 -0.00254 -0.00002 0.00002 -0.00005 -0.00002 -0.00005 -0.00001 0.00013 0.00013 -0.00003 -0.00002 -0.00016 -0.00017 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00003 -0.00008 -0.00006 0.00000 0.00004 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00003 0.00007 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00010 -0.00016 -0.00009 0.00011 0.00005 0.00012 -0.00005 -0.00008 -0.00006 -0.00010 -0.00013 -0.00011 -0.00007 -0.00010 -0.00008 -0.00032 -0.00031 -0.00030 -0.00027 -0.00026 -0.00025 -0.00029 -0.00028 -0.00027 -0.00007 -0.00007 -0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00027 -0.00003 -0.00028 -0.00002 -0.00027 -0.00028 -0.00032 -0.00029 -0.00034 -0.00035 -0.00039 -0.00013 -0.00009 0.00011 0.00015 0.00016 0.00019 -0.00008 -0.00005 -0.00003 -0.00004 -0.00007 -0.00008 -0.00002 0.00003 -0.00005 0.00000 -0.00007 -0.00001 -0.00007 -0.00001 0.00010 0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00006 0.00001 0.00002 0.00001 -0.00007 0.00001 0.00001 -0.00008 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00008 -0.00005 0.00005 -0.00003 -0.00005 -0.00001 0.00001 -0.00005 -0.00004 0.00009 0.00002 -0.00004 0.00007 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00035 0.00026 0.00036 0.00055 0.00046 0.00056 -0.00043 -0.00042 -0.00040 -0.00044 -0.00043 -0.00041 -0.00044 -0.00044 -0.00041 -0.00024 -0.00026 -0.00027 -0.00022 -0.00024 -0.00025 -0.00024 -0.00026 -0.00027 -0.00013 -0.00012 -0.00010 -0.00014 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00281 -0.00290 -0.00278 -0.00288 -0.00272 -0.00281 -0.00029 -0.00030 -0.00034 -0.00035 -0.00039 -0.00040 -0.00001 0.00004 0.00009 0.00013 0.00000 0.00002 -0.00009 -0.00007 -0.00001 -0.00002 -0.00005 -0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00007 -0.00002 -0.00006 -0.00001 0.00006 0.00002 0.00005 0.00000 2.65366 1.88248 2.36289 2.77135 1.93709 1.93878 2.91762 2.93785 2.09424 2.09255 2.94555 2.09054 2.09179 2.87588 2.09457 2.09324 2.91664 2.08986 2.68073 2.68288 2.67176 2.07380 2.66964 2.07427 2.67181 2.07142 2.67349 2.07143 2.07087 1.91105 1.98273 1.97384 1.93133 1.94718 1.93266 1.92051 1.90147 1.89484 1.86492 1.99633 1.90990 1.91752 1.85912 1.89462 1.88247 1.96536 1.89133 1.89679 1.92201 1.92096 1.86430 1.94860 1.97292 1.89511 1.91349 1.86708 1.86143 2.11238 2.10528 2.06507 2.12919 1.94472 2.20924 2.11127 2.08224 2.08967 2.11135 2.08255 2.08927 2.09661 2.09249 2.09408 2.09659 2.09286 2.09373 2.08549 2.09889 2.09881 0.00681 -3.12597 -2.83066 1.28535 -0.77644 1.23218 -0.93499 -2.99678 -3.13732 1.06194 -1.00177 -1.01627 -3.10020 1.11927 1.04155 -1.04238 -3.10609 -3.12710 -0.99663 1.02311 1.01706 -3.13565 -1.11592 -1.00782 1.12265 -3.14080 -1.04817 1.15202 -3.11917 1.06405 -3.01894 -1.00694 3.08704 -0.99595 1.01604 -1.69470 1.41402 2.47544 -0.69902 0.42457 -2.74989 -2.87853 0.27237 1.21839 -1.91389 -0.79720 2.35370 3.10743 -0.03804 -0.00203 3.13569 -3.10794 0.04027 0.00166 -3.13331 0.00072 3.13846 -3.13698 0.00076 0.00003 -3.13723 3.13498 -0.00228 0.00101 3.13871 -3.13673 0.00098 -0.00138 -3.13909 3.13588 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.007881 0.002219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.045552e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 9 29 9 7 24 25 5 6 15 16 7 17 18 8 19 20 9 21 10 11 12 22 13 23 14 26 14 27 28 1.4042 0.9962 1.2504 1.4665 1.0251 1.026 1.5439 1.5547 1.1082 1.1073 1.5588 1.1063 1.1069 1.5218 1.1084 1.1077 1.5434 1.1059 1.4186 1.4197 1.4138 1.0974 1.4127 1.0977 1.4139 1.0961 1.4147 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 24 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 3 3 3 5 5 9 6 6 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 24 25 25 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 10 11 11 2 7 7 12 22 22 13 23 23 14 26 26 14 27 27 13 28 28 109.4946 113.6057 113.0963 110.661 111.5682 110.7327 110.0368 108.9457 108.5642 106.8527 114.3798 109.4301 109.8675 106.5205 108.5517 107.8576 112.6021 108.3683 108.675 110.1247 110.066 106.8171 111.6457 113.0429 108.5838 109.6297 106.9747 106.6544 121.0264 120.6282 118.3197 121.9928 111.4246 126.5803 120.9666 119.304 119.729 120.9714 119.321 119.7065 120.1268 119.891 119.9818 120.1257 119.912 119.9618 119.4896 120.2572 120.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 24 24 24 25 25 25 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 19 19 20 20 3 3 5 5 21 21 6 6 11 11 6 6 10 10 8 8 22 22 8 8 23 23 10 10 26 26 11 11 27 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 5 9 21 5 9 21 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 3 9 21 3 9 21 3 9 21 10 11 10 11 10 11 1 2 1 2 1 2 12 22 12 22 13 23 13 23 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 0.3913 -179.103 -162.2054 73.6303 -44.5076 70.5674 -53.5969 -171.7348 -179.7307 60.8686 -57.3746 -58.2028 -177.6035 64.1532 59.7019 -59.6988 -177.9421 -179.1558 -57.0877 58.6353 58.2862 -179.6458 -63.9228 -57.7299 64.3381 -179.9389 -60.0485 66.0123 -178.7095 60.9736 -172.9655 -57.6873 176.8816 -57.0575 58.2206 -96.9384 81.1837 141.9916 -39.8863 24.4823 -157.3957 -164.911 15.6231 69.8286 -109.6373 -45.6536 134.8805 178.043 -2.1815 -0.1213 179.6542 -178.072 2.3063 0.1 -179.5217 0.0417 179.8216 -179.7329 0.0471 0.0011 -179.7517 179.6214 -0.1314 0.0618 179.8363 -179.718 0.0565 -0.0829 -179.8574 179.6698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,4,10,11,6,5,8,7,9,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,14.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s3;s3;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.239100 0.000000 3.670304 2.912577 0.000000 3.712192 3.484339 3.104412 0.000000 3.016326 3.425801 2.495280 1.532331 0.000000 4.811913 4.914391 4.514879 1.536886 2.529888 0.000000 2.388087 2.484642 1.476297 2.578448 1.541089 3.927270 0.000000 5.836834 5.547021 5.459929 2.500883 3.860677 1.505298 5.078525 0.000000 1.372727 1.207525 2.500383 3.017168 2.512212 4.399055 1.535730 5.322427 0.000000 6.012631 5.745414 6.310828 3.320751 4.681680 2.522313 5.778409 1.403396 5.665234 0.000000 6.946038 6.382456 5.886435 3.343278 4.681481 2.522333 5.826162 1.403329 6.244689 2.425177 0.000000 7.231670 6.719438 7.386828 4.544505 5.985331 3.806368 7.001111 2.426765 6.814039 1.397307 2.796415 0.000000 8.022854 7.270583 7.028797 4.561091 5.985297 3.806427 7.040648 2.426761 7.301953 2.796413 1.397369 2.419361 0.000000 8.151754 7.424245 7.707722 5.057425 6.543976 4.310832 7.560307 2.805539 7.555772 2.424171 2.424170 1.398534 1.398469 0.000000 3.280718 2.853542 3.451508 1.108524 2.186721 2.174657 2.808071 2.735006 2.635010 3.085854 3.748922 4.253157 4.755198 4.966574 0.000000 4.411144 3.665786 2.816887 1.108672 2.181534 2.172800 2.859040 2.717474 3.430232 3.697059 3.104040 4.705685 4.256936 4.940429 1.766706 0.000000 3.981492 4.377097 2.696507 2.175164 1.111452 2.791791 2.161616 4.168903 3.467184 5.215359 4.754639 6.489054 6.125904 6.879100 3.102148 2.514031 0.000000 2.734351 3.820632 3.431642 2.179102 1.109995 2.734171 2.165931 4.146651 2.771619 4.774268 5.173999 6.151149 6.465669 6.883898 2.580546 3.100763 1.775714 0.000000 5.454821 5.640446 4.668565 2.182222 2.751919 1.109247 4.221434 2.158866 5.014327 3.387164 2.672540 4.547433 4.044652 4.812261 3.096465 2.549152 2.551512 3.021625 0.000000 4.604434 5.152259 5.083730 2.182854 2.773064 1.109133 4.200370 2.158247 4.517227 2.682669 3.378043 4.051051 4.540424 4.811533 2.539133 3.095584 3.150818 2.511786 1.762124 0.000000 2.516721 3.228134 2.112076 3.529495 2.179495 4.705341 1.129082 5.990674 2.161369 6.703987 6.764491 7.981704 8.032619 8.576501 3.815702 3.887579 2.498964 2.436693 4.863184 4.824668 0.000000 5.423652 5.432312 6.352026 3.386355 4.556753 2.729349 5.598720 2.163662 5.298543 1.087849 3.412693 2.156222 3.884252 3.408246 2.943279 4.021913 5.239126 4.433634 3.719084 2.495668 6.448748 0.000000 7.137195 6.577299 5.580729 3.425947 4.556713 2.729561 5.686484 2.163744 6.352750 3.412828 1.087932 3.884337 2.156273 3.408266 4.090050 3.000624 4.390801 5.170502 2.475494 3.704932 6.560548 4.314501 0.000000 3.845264 2.859744 1.017472 3.996226 3.389432 5.461824 2.077076 6.347678 2.676595 7.107655 6.773357 8.137028 7.847633 8.473657 4.161683 3.696539 3.656173 4.216333 5.673418 5.993423 2.452762 7.103302 6.496763 0.000000 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5.409179 3.288022 6.273348 1.985074 6.239992 7.433673 7.370547 8.403001 8.378823 3.712004 5.049680 4.913663 3.584534 6.168254 5.143257 3.470399 5.554052 7.738874 4.513288 4.773073 7.627236 9.336134 9.295353 0.000000 1.3661448 0.2809295 0.2655229 -9.90717 -9.90230 -9.89951 -9.89945 -9.89834 -9.89783 -9.89775 -9.89712 -9.89705 -1.03885 -0.95103 -0.82141 -0.78288 -0.73162 -0.69389 -0.67522 -0.65453 -0.60665 -0.56165 -0.54566 -0.52640 -0.51979 -0.46490 -0.45969 -0.45039 -0.42737 -0.41860 -0.40855 -0.40418 -0.38893 -0.38281 -0.37253 -0.36578 -0.36195 -0.34287 -0.32674 -0.32440 -0.31346 -0.30684 -0.29965 -0.28815 -0.28304 -0.28010 -0.23857 -0.22483 -0.21533 -0.19226 -0.04382 -0.03207 -0.02965 0.03342 0.05783 0.08705 0.09295 0.10312 0.10887 0.12132 0.12460 0.13377 0.13818 0.14372 0.15397 0.15706 0.15896 0.16982 0.17105 0.18256 0.19124 0.19718 0.20008 0.21387 0.22427 0.23212 0.24386 0.25018 0.26337 0.26891 0.28301 0.29173 0.30061 0.30692 0.31795 0.33030 0.33757 0.35428 0.35707 0.36447 0.37517 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-0.02902 -0.02966 0.00464 -0.01727 0.00319 -0.01635 -0.00210 0.00514 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85944 0.94965 0.87169 1.24753 1.02443 1.19712 0.49539 0.22752 0.40767 1.13245 0.85922 0.97473 0.82227 1.03689 1.25905 1.11605 0.36808 0.38881 0.24422 1.15937 0.83103 0.84187 0.78366 0.95988 1.15335 0.95498 0.14335 0.51444 0.19757 1.17428 0.81420 0.72462 0.62119 0.85693 0.92145 0.88719 0.04634 0.21762 0.13684 1.17428 0.81419 0.72444 0.62923 0.84476 0.93297 0.88805 0.02006 0.20447 0.14392 1.17424 0.81414 0.72040 0.69602 0.87003 0.92804 0.88806 0.06984 0.25266 0.15600 1.17436 0.81408 0.73025 0.60639 0.93015 0.80993 0.85221 0.18148 0.07135 0.04835 1.17439 0.81392 0.75811 0.37501 0.87010 0.91993 0.80218 -0.05842 -0.23887 0.07247 1.17465 0.81381 0.81286 0.24432 0.71774 0.91026 0.82120 0.17496 0.11873 0.10246 1.17436 0.81403 0.75223 0.53370 0.88589 0.92492 0.82073 0.15550 0.12963 0.23043 1.17436 0.81402 0.75217 0.53532 0.88152 0.93363 0.81597 0.11613 0.21293 0.19127 1.17439 0.81412 0.75601 0.50756 0.87807 0.93849 0.80392 0.06127 0.13801 0.16004 1.17439 0.81412 0.75604 0.50723 0.88275 0.92895 0.80873 0.10534 0.04848 0.20497 1.17438 0.81415 0.75465 0.52027 0.89296 0.91501 0.81521 0.17010 -0.01325 0.20483 0.51470 0.24604 0.51469 0.27745 0.50916 0.25803 0.51031 0.27123 0.51264 0.27696 0.51264 0.27804 0.50373 0.23721 0.52054 0.24133 0.52041 0.23954 0.50848 0.21960 0.50683 0.22228 0.51992 0.25333 0.51991 0.25297 0.51983 0.24876 0.47180 0.15286 -0.1433 -0.8279 0.9053 1.2351 -80.1394 -79.1633 -86.6341 4.0772 -5.0884 -4.1725 1.8395 2.8156 -4.6552 4.0772 -5.0884 -4.1725 0.0406 -53.7148 -9.0658 14.5277 -27.3398 -28.3603 7.0753 7.1770 4.8631 7.3784 -4092.8745 -667.1257 -446.7164 62.8808 -38.0326 152.0088 -13.6685 64.6644 -18.9755 -771.6882 -823.9607 -191.1030 -39.8570 -17.0182 -26.0840 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,4,10,11,6,5,8,7,9,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,14.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s3;s3;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322921 0.000000 3.722264 2.900665 0.000000 3.830440 3.612986 3.068022 0.000000 3.032671 3.473208 2.503349 1.543930 0.000000 4.944441 5.068454 4.498351 1.554676 2.562320 0.000000 2.436670 2.499155 1.466500 2.607735 1.558760 3.977801 0.000000 6.042456 5.777684 5.467321 2.559623 3.924052 1.521847 5.166422 0.000000 1.404250 1.250393 2.510896 3.130094 2.535396 4.527958 1.543403 5.520771 0.000000 6.366084 6.157298 6.447606 3.476330 4.819907 2.560060 5.991970 1.418585 6.019691 0.000000 7.073446 6.487029 5.778353 3.331005 4.704710 2.555988 5.820826 1.419710 6.341461 2.436962 0.000000 7.595016 7.133421 7.514252 4.692499 6.126281 3.862399 7.209602 2.464795 7.170334 1.413820 2.819797 0.000000 8.197910 7.420268 6.946392 4.584940 6.035053 3.858905 7.066958 2.464878 7.442681 2.819926 1.412723 2.443321 0.000000 8.432770 7.715330 7.737837 5.152096 6.648318 4.374810 7.686084 2.853385 7.814650 2.450411 2.450205 1.413866 1.414740 0.000000 3.458940 3.022199 3.425068 1.108219 2.196201 2.182643 2.862515 2.787686 2.795452 3.281841 3.705198 4.427915 4.750536 5.055474 0.000000 4.530589 3.808789 2.752054 1.107324 2.186642 2.177003 2.862852 2.776969 3.547002 3.871333 3.059002 4.879012 4.260936 5.043583 1.779284 0.000000 3.955584 4.415467 2.721889 2.178050 1.106267 2.806727 2.152732 4.214802 3.466893 5.307797 4.793071 6.595497 6.186848 6.973472 3.103695 2.515085 0.000000 2.676412 3.806134 3.439130 2.184173 1.106926 2.785564 2.180126 4.212146 2.730841 4.885053 5.228418 6.266742 6.537818 6.985175 2.562138 3.101345 1.788892 0.000000 5.533504 5.751825 4.625006 2.175220 2.763185 1.108390 4.231377 2.169167 5.094776 3.390354 2.742787 4.581248 4.122900 4.878050 3.087881 2.518690 2.549085 3.077958 0.000000 4.707685 5.273041 5.064028 2.178727 2.780194 1.107699 4.242145 2.167898 4.613833 2.681653 3.437075 4.082582 4.614589 4.876332 2.526257 3.085828 3.139736 2.544089 1.779313 0.000000 2.554931 3.228142 2.099374 3.523565 2.158544 4.720155 1.105907 6.039571 2.140908 6.880161 6.723938 8.155668 8.023221 8.667394 3.855782 3.840549 2.422323 2.457803 4.825139 4.849504 0.000000 5.874809 5.967862 6.584192 3.598250 4.738180 2.762345 5.900177 2.177292 5.757971 1.097411 3.432566 2.177616 3.917322 3.442487 3.243461 4.254375 5.347205 4.567633 3.697810 2.453343 6.714569 0.000000 7.173538 6.562126 5.365704 3.345301 4.527796 2.755572 5.587650 2.178688 6.344603 3.432721 1.097656 3.917431 2.176589 3.442517 3.974654 2.842457 4.396999 5.201123 2.568273 3.774910 6.427246 4.340839 0.000000 4.046050 3.137739 1.025056 4.075602 3.403669 5.518451 2.098876 6.480630 2.881538 7.434619 6.755905 8.476786 7.886118 8.682706 4.342887 3.748694 3.572058 4.232426 5.626069 6.048660 2.355212 7.548169 6.311581 0.000000 4.076974 2.730922 1.025951 2.856461 2.837738 4.323324 2.093707 5.036782 2.726351 5.968299 5.236823 6.908085 6.284774 7.051149 3.058610 2.303520 3.201707 3.826343 4.581101 5.011171 2.980266 6.203777 4.889056 1.686845 0.000000 8.056217 7.654132 8.349231 5.525845 6.911566 4.737055 7.954369 3.454099 7.747853 2.178319 3.915928 1.096148 3.438270 2.179338 5.115142 5.805415 7.465221 6.939146 5.520843 4.775288 8.890610 2.504293 5.013558 9.291050 7.739523 0.000000 9.047272 8.125611 7.423976 5.363492 6.767972 4.732417 7.724106 3.454487 8.192795 3.916056 2.177559 3.437995 1.096150 2.179910 5.607108 4.864277 6.815175 7.371235 4.835973 5.571161 8.674377 5.013450 2.503294 8.315409 6.729368 4.346221 0.000000 9.420385 8.597536 8.702498 6.209433 7.719877 5.470637 8.709456 3.949238 8.784225 3.444634 3.444249 2.182050 2.182790 1.095856 6.060258 6.048324 8.050774 8.065392 5.954153 5.952479 9.711193 4.348469 4.348224 9.620882 7.963415 2.513824 2.514293 0.000000 0.996166 2.402243 4.463185 4.468100 3.902817 5.551845 3.307001 6.497322 1.974315 6.632765 7.569411 7.777007 8.591277 8.687721 3.881379 5.162486 4.886269 3.524975 6.259708 5.263507 3.497073 6.062962 7.776226 4.720595 4.680339 8.122006 9.470457 9.622734 0.000000 1.3578263 0.2658327 0.2539920 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5918 LenP2D= 19786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.13D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.221879048229 -632.250509414018 -0.028630365789 -632.462225062726 -0.211715648708 -632.331805674106 0.130419388620 -632.534047114514 -0.202241440408 -632.545611862860 -0.011564748346 -632.545834616662 -0.000222753803 -632.545868530329 -0.000033913667 -632.545871991769 -0.000003461440 -632.545866094183 0.000005897587 -632.545866207052 -0.000000112869 -632.545866285591 -0.000000078539 -632.545866316919 -0.000000031329 -632.545866320866 -0.000000003947 -632.545866321191 -0.000000000324 -632.545866321217 -0.000000000027 -632.545866321213 0.000000000005 -632.545866321 17 6.299605280587e+02 -3.166700605993e+03 1.058427610971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63719166e-02 -3.25717709e-01 3.56164669e-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 8 8 7 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 -0.007683545 -0.010896842 0.029924142 0.012501829 -0.017205605 -0.067206926 0.001715048 -0.002018633 0.006449662 -0.003818869 -0.000174314 -0.002176033 -0.002931974 0.004042884 0.009015862 0.000847910 0.002214830 0.005952275 -0.014030551 0.010008979 0.000404796 -0.004969077 0.003560048 0.010125109 -0.010182069 0.020010440 0.045007511 -0.001506994 -0.002906077 0.000578093 -0.000602027 0.003173089 -0.001001833 0.002844035 -0.010754740 -0.000888919 0.005556528 0.007830935 -0.005834793 0.008341027 -0.002432750 -0.004813245 0.000720482 -0.000142433 0.001156699 0.001658782 0.000464296 0.001098281 -0.001306289 -0.002052808 -0.002498165 0.000616444 -0.000512439 -0.002528240 -0.001291811 0.000408442 -0.002469884 -0.001925038 -0.001394327 -0.002095658 0.010920472 -0.004909943 -0.006938059 -0.003447473 -0.003698051 0.003645186 -0.002111265 0.005677016 0.001224833 -0.010301517 0.001729458 -0.003895011 0.009567868 0.000797765 -0.003706649 0.001840758 -0.004794946 -0.000200217 0.003026635 0.003446402 -0.002325869 0.004841962 -0.001378587 -0.002606836 0.001108717 0.001907908 -0.003396111 0.067206926 0.010848874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.554380467535 -632.554543905586 -0.000163438051 -632.554543778516 0.000000127070 -632.554660348066 -0.000116569551 -632.554658248949 0.000002099118 -632.554660683100 -0.000002434151 -632.554660716046 -0.000000032946 -632.554660735456 -0.000000019410 -632.554660735970 -0.000000000513 -632.554660736027 -0.000000000058 -632.554660736029 -0.000000000001 -632.554660736 11 6.293663499535e+02 -3.141836247002e+03 1.046450860698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814672 -18.771978 -13.981306 -10.035946 -9.952937 -9.910745 -9.902685 -9.902654 -9.901413 -9.900736 -9.900251 -9.899921 -9.898567 -9.896003 -1.019536 -0.940253 -0.817799 -0.773702 -0.724089 -0.688802 -0.669191 -0.651140 -0.601866 -0.556843 -0.541389 -0.522967 -0.515284 -0.467958 -0.455217 -0.444762 -0.423883 -0.417186 -0.406265 -0.399436 -0.387825 -0.380637 -0.368160 -0.361968 -0.359224 -0.341495 -0.328560 -0.322505 -0.310312 -0.300399 -0.297940 -0.286366 -0.283161 -0.278919 -0.237214 -0.221512 -0.213322 -0.191188 -0.055560 -0.034026 -0.032037 0.031890 0.055954 0.089310 0.091930 0.101710 0.107298 0.116243 0.127444 0.133757 0.137846 0.141797 0.144463 0.153882 0.159190 0.164421 0.170631 0.182715 0.191363 0.194457 0.200507 0.209692 0.216995 0.230611 0.238913 0.247916 0.264226 0.267413 0.283968 0.285796 0.292795 0.303455 0.312789 0.327522 0.336448 0.347826 0.354638 0.357839 0.369284 0.375383 0.384463 0.388924 0.405157 0.406118 0.408514 0.412890 0.420525 0.426099 0.442315 0.448723 0.469042 0.474871 0.482176 0.496317 0.505247 0.506932 0.517485 0.567599 0.575700 0.590407 0.613093 0.616940 0.638066 0.640005 0.649218 0.664297 0.678856 0.732895 0.738352 0.762554 0.769961 0.801095 0.811876 0.839485 0.864936 0.883405 0.918480 0.919615 0.931567 0.947907 0.959085 0.983071 1.006317 1.027831 1.038209 1.064470 1.071364 1.091879 1.110180 1.117761 1.158424 1.168361 1.225455 1.235726 1.265442 1.322715 1.353484 1.416480 1.442570 1.501585 1.601475 1.693104 22.322812 22.407408 22.525233 22.557509 22.564723 22.610743 22.650296 22.675995 22.679327 22.684733 22.781229 31.476354 41.450135 41.528841 29.116229 29.117114 22.049236 15.956997 15.958889 15.955706 15.956298 15.955634 15.956350 15.957309 15.955026 15.955016 15.956884 15.957840 2.510823 2.853256 1.769330 1.473238 1.430109 1.573968 1.602500 1.621373 1.627737 1.640868 1.429524 1.585798 1.332444 1.235395 1.065244 1.289985 1.931906 1.451586 1.438333 1.439254 1.485944 1.333762 1.192171 1.412542 1.382109 1.917417 1.265534 1.294126 1.310861 1.190691 1.267899 1.406557 1.488769 2.148639 2.398166 1.131635 1.209220 1.739931 2.292906 1.369239 1.424342 1.553835 1.260377 1.035903 1.372446 1.230895 1.236439 1.551382 1.236969 1.151473 1.201815 1.268602 1.473787 1.951246 1.400501 1.216768 1.429222 1.394318 1.432288 1.467881 1.382143 1.155549 1.537807 1.385293 1.365449 1.235961 1.732964 1.157863 1.435928 1.369448 1.254600 1.415323 1.389507 1.421694 1.450295 1.712139 2.060753 1.816541 1.833195 1.588217 1.808578 1.683102 1.665463 1.788458 2.037535 2.097901 1.908015 1.916132 2.168991 1.883762 1.793088 2.201677 2.613905 2.132231 2.332598 2.021560 2.156827 2.268717 2.164962 2.565317 1.856105 2.685054 2.178736 2.724983 2.296730 1.901252 2.172110 2.449164 2.668918 2.252177 2.366029 2.744010 2.733301 2.769110 2.748857 3.027957 2.948125 2.915338 2.922056 3.040925 2.916983 2.790442 2.927224 3.075471 3.095027 2.887606 2.863472 2.637246 2.741864 2.729516 2.543749 2.664114 2.752826 2.845398 2.720059 2.782967 2.782551 3.309826 2.869116 2.917432 4.823956 5.171412 57.408848 57.404034 57.413049 57.406356 57.408947 57.401285 57.395355 57.382731 57.389275 57.386212 57.381792 80.073416 105.854348 105.842066 6.293663499535D+02 PT2255.100S 2018-04-22T03:12:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N 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 -0.412755 -0.201783 -0.539494 -0.400669 -0.376368 -0.569419 -0.218545 0.511183 0.109018 -0.421422 -0.427324 -0.231881 -0.230997 -0.248315 0.239261 0.207862 0.232812 0.218457 0.210398 0.209322 0.259057 0.238132 0.240048 0.271918 0.270894 0.226749 0.227117 0.231406 0.375337 0.00000 -9.91075 -9.90268 -9.90265 -9.90141 -9.90074 -9.90025 -9.89992 -9.89857 -9.89600 -1.01954 -0.94025 -0.81780 -0.77370 -0.72409 -0.68880 -0.66919 -0.65114 -0.60187 -0.55684 -0.54139 -0.52297 -0.51528 -0.46796 -0.45522 -0.44476 -0.42388 -0.41719 -0.40626 -0.39944 -0.38783 -0.38064 -0.36816 -0.36197 -0.35922 -0.34149 -0.32856 -0.32251 -0.31031 -0.30040 -0.29794 -0.28637 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41.45014 41.52884 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81467 -18.77198 -13.98131 -10.03595 -9.95294 -9.91075 -9.90268 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85937 0.95420 0.88757 1.24277 1.02599 1.17373 0.49331 0.23932 0.40849 1.13255 0.85915 0.97824 0.84548 1.03605 1.25830 1.07955 0.38388 0.40740 0.25042 1.15930 0.83116 0.83298 0.77202 0.98473 1.13068 0.96478 0.20253 0.46951 0.21441 1.17430 0.81422 0.72412 0.62531 0.84704 0.92366 0.88450 0.04908 0.22383 0.14214 1.17431 0.81418 0.72600 0.62608 0.83919 0.93518 0.88005 0.02760 0.18380 0.13424 1.17426 0.81415 0.72034 0.69968 0.85939 0.92917 0.88489 0.06802 0.24767 0.15861 1.17436 0.81408 0.73051 0.61018 0.92719 0.81190 0.85491 0.17028 0.08674 0.04380 1.17443 0.81396 0.75718 0.39753 0.86293 0.90322 0.80429 -0.05117 -0.21810 0.05318 1.17476 0.81382 0.81415 0.27098 0.70156 0.89048 0.80732 0.18225 0.11941 0.08769 1.17440 0.81405 0.75199 0.55239 0.87574 0.90927 0.82452 0.14464 0.14190 0.23598 1.17439 0.81405 0.75156 0.55114 0.87475 0.92009 0.81648 0.12232 0.20436 0.17544 1.17442 0.81415 0.75576 0.51808 0.87011 0.92278 0.80891 0.08038 0.13558 0.14526 1.17442 0.81415 0.75553 0.52069 0.87241 0.91394 0.81582 0.09331 0.06426 0.20607 1.17442 0.81418 0.75452 0.53322 0.88524 0.89964 0.81821 0.17294 -0.00075 0.19227 0.51384 0.25617 0.51425 0.26893 0.51165 0.26407 0.51168 0.27322 0.51218 0.28119 0.51351 0.28197 0.51253 0.22913 0.51656 0.25284 0.51628 0.25167 0.50236 0.22037 0.49874 0.21711 0.51636 0.26097 0.51637 0.26080 0.51607 0.25724 0.47300 0.15048 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 O O N 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 -0.417128 -0.231011 -0.562087 -0.408211 -0.340619 -0.556194 -0.223948 0.502555 0.137585 -0.424877 -0.404581 -0.225428 -0.230595 -0.243902 0.229996 0.216825 0.224280 0.215100 0.206630 0.204520 0.258339 0.230596 0.232056 0.277274 0.284141 0.222661 0.222821 0.226689 0.376512 0.00000 -3.06205633e-01 -1.45238659e-01 3.51496058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7783 -0.3692 0.8934 1.2411 -76.9336 -78.3372 -87.0979 0.1702 -5.5076 -5.1581 3.8560 2.4524 -6.3084 0.1702 -5.5076 -5.1581 -16.1286 -48.0117 -8.8935 3.0769 -15.0375 -27.1586 11.4166 8.1113 2.9465 7.3540 -4254.4516 -648.0507 -476.0967 -17.7926 -61.3646 128.3456 -4.2989 49.7614 -5.6396 -748.4439 -882.5392 -188.2648 -57.3251 -5.2632 -26.5864 0 -632.5546607 4.867E-9 7.24E-6 2.8668369,1.8232809,-4.6901178,0.1265326,-4.0947944,-3.8349501 C01 [X(C11H15N1O2)] -0.3062056 -0.1452387 0.3514961 @ 0.000000194 -0.000006585 0.000000209 -0.000001344 0.000002503 -0.000001590 0.000005989 0.000026865 0.000005675 0.000012009 0.000003707 0.000002768 -0.000020990 0.000004494 -0.000000133 -0.000011312 -0.000004082 -0.000008410 0.000022647 -0.000016469 0.000029537 0.000006297 0.000005179 0.000016084 -0.000003674 0.000004605 -0.000010449 0.000000872 -0.000002900 -0.000005526 -0.000007523 -0.000001047 -0.000000684 0.000000542 -0.000002287 -0.000008259 -0.000002828 0.000003304 -0.000001380 0.000002565 0.000001837 -0.000001384 0.000002024 -0.000003271 -0.000003680 0.000001777 0.000001991 0.000001406 0.000000347 -0.000004818 0.000004728 0.000003803 -0.000006945 0.000000140 0.000000315 -0.000003341 0.000001090 0.000000674 -0.000006778 -0.000000835 -0.000002501 -0.000001910 -0.000000401 -0.000001250 -0.000003255 -0.000006549 -0.000000837 0.000000641 0.000005502 -0.000006430 0.000001075 0.000000442 -0.000000895 -0.000000845 -0.000003564 0.000000484 0.000001774 -0.000007771 -0.000000467 0.000005758 0.000002135 0.000000586 0.000004619 -0.000002900 -0.000001072 -0.000003819 -0.000006199 178.12319999999994 AuxInfo=1/0/N:14,12,13,4,10,11,6,5,8,7,9,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,14.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s3;s3;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000296866 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,13,4,10,11,6,5,8,7,9,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,14.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s3;s3;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19403.inp" -scrdir="/scratch/" chk=000296866-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 000296866 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 16 16 14 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 14.0030740 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 2 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 (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| 0.000237 0.000060 0.075397 0.032128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.4643743126 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,4,10,11,6,5,8,7,9,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,14.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s3;s3;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322921 0.000000 3.722264 2.900665 0.000000 3.830440 3.612986 3.068022 0.000000 3.032672 3.473208 2.503349 1.543930 0.000000 4.944441 5.068454 4.498350 1.554675 2.562319 0.000000 2.436670 2.499155 1.466500 2.607734 1.558761 3.977800 0.000000 6.042457 5.777684 5.467321 2.559623 3.924052 1.521848 5.166422 0.000000 1.404251 1.250393 2.510896 3.130094 2.535397 4.527957 1.543403 5.520771 0.000000 6.366085 6.157299 6.447606 3.476331 4.819906 2.560060 5.991970 1.418586 6.019691 0.000000 7.073447 6.487029 5.778354 3.331005 4.704710 2.555989 5.820826 1.419710 6.341461 2.436962 0.000000 7.595016 7.133421 7.514251 4.692499 6.126281 3.862399 7.209601 2.464795 7.170333 1.413820 2.819797 0.000000 8.197911 7.420269 6.946392 4.584941 6.035053 3.858905 7.066958 2.464878 7.442681 2.819925 1.412722 2.443321 0.000000 8.432770 7.715330 7.737837 5.152096 6.648318 4.374810 7.686083 2.853385 7.814650 2.450410 2.450204 1.413866 1.414740 0.000000 3.458941 3.022199 3.425067 1.108220 2.196201 2.182643 2.862514 2.787687 2.795452 3.281841 3.705198 4.427915 4.750537 5.055474 0.000000 4.530589 3.808789 2.752054 1.107324 2.186642 2.177002 2.862852 2.776968 3.547002 3.871332 3.059002 4.879012 4.260936 5.043582 1.779284 0.000000 3.955584 4.415468 2.721890 2.178050 1.106266 2.806727 2.152732 4.214802 3.466893 5.307797 4.793072 6.595497 6.186848 6.973472 3.103696 2.515085 0.000000 2.676412 3.806134 3.439130 2.184173 1.106927 2.785564 2.180125 4.212147 2.730841 4.885054 5.228419 6.266742 6.537819 6.985176 2.562138 3.101345 1.788893 0.000000 5.533504 5.751825 4.625006 2.175220 2.763185 1.108390 4.231377 2.169166 5.094776 3.390353 2.742787 4.581248 4.122900 4.878050 3.087881 2.518689 2.549085 3.077959 0.000000 4.707685 5.273041 5.064028 2.178727 2.780193 1.107699 4.242144 2.167898 4.613833 2.681653 3.437075 4.082582 4.614589 4.876332 2.526257 3.085827 3.139736 2.544090 1.779313 0.000000 2.554931 3.228142 2.099374 3.523565 2.158545 4.720155 1.105907 6.039571 2.140908 6.880161 6.723939 8.155668 8.023222 8.667394 3.855782 3.840550 2.422324 2.457803 4.825139 4.849504 0.000000 5.874809 5.967862 6.584192 3.598250 4.738180 2.762345 5.900177 2.177292 5.757971 1.097411 3.432566 2.177616 3.917323 3.442488 3.243460 4.254374 5.347205 4.567633 3.697810 2.453343 6.714569 0.000000 7.173539 6.562127 5.365705 3.345301 4.527796 2.755573 5.587651 2.178688 6.344604 3.432721 1.097657 3.917431 2.176590 3.442517 3.974655 2.842457 4.397000 5.201124 2.568273 3.774910 6.427247 4.340839 0.000000 4.046051 3.137739 1.025057 4.075602 3.403670 5.518451 2.098877 6.480630 2.881538 7.434619 6.755906 8.476787 7.886118 8.682706 4.342887 3.748694 3.572058 4.232426 5.626070 6.048660 2.355212 7.548169 6.311581 0.000000 4.076975 2.730922 1.025951 2.856461 2.837738 4.323323 2.093708 5.036782 2.726351 5.968299 5.236823 6.908084 6.284774 7.051148 3.058609 2.303520 3.201707 3.826344 4.581101 5.011171 2.980267 6.203776 4.889056 1.686846 0.000000 8.056217 7.654132 8.349230 5.525845 6.911566 4.737055 7.954369 3.454099 7.747853 2.178319 3.915928 1.096148 3.438270 2.179338 5.115142 5.805414 7.465221 6.939146 5.520842 4.775288 8.890610 2.504293 5.013558 9.291050 7.739522 0.000000 9.047272 8.125611 7.423975 5.363492 6.767971 4.732417 7.724105 3.454486 8.192794 3.916056 2.177558 3.437995 1.096149 2.179910 5.607108 4.864277 6.815174 7.371235 4.835972 5.571160 8.674377 5.013450 2.503293 8.315409 6.729368 4.346221 0.000000 9.420385 8.597536 8.702497 6.209433 7.719877 5.470637 8.709455 3.949238 8.784225 3.444634 3.444248 2.182050 2.182789 1.095855 6.060258 6.048323 8.050774 8.065392 5.954152 5.952479 9.711193 4.348469 4.348224 9.620882 7.963415 2.513824 2.514293 0.000000 0.996166 2.402243 4.463185 4.468101 3.902818 5.551845 3.307001 6.497322 1.974315 6.632766 7.569411 7.777007 8.591277 8.687721 3.881379 5.162487 4.886270 3.524975 6.259709 5.263507 3.497073 6.062962 7.776227 4.720595 4.680339 8.122006 9.470457 9.622734 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,13,4,10,11,6,5,8,7,9,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,14.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s2s7;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s3;s3;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3578264 0.2658327 0.2539920 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= 6555 NPrTT= 33235 LenC2= 5918 LenP2D= 19786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.13D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.236510392928 -632.228422658187 0.008087734740 -632.440576372357 -0.212153714169 -632.207247830989 0.233328541367 -632.523687839079 -0.316440008090 -632.553732016929 -0.030044177850 -632.554530318980 -0.000798302051 -632.554591741917 -0.000061422936 -632.554600442411 -0.000008700494 -632.554621389256 -0.000020946845 -632.554621188483 0.000000200773 -632.554621635812 -0.000000447330 -632.554621656293 -0.000000020480 -632.554621677406 -0.000000021114 -632.554621680057 -0.000000002650 -632.554621680138 -0.000000000081 -632.554621680164 -0.000000000026 -632.554621680 17 6.293664797949e+02 -3.141836452908e+03 1.046450977120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.04D+02 7.45D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 6.39D+01 3.00D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 1.39D-01 4.57D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 3.65D-05 5.88D-04. 50 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.01D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 5.68D-13 7.35D-08. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 2.75D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.119 3.336 129.152 21.851 -5.291 101.842 219.985 5.680 247.612 58.062 -15.650 194.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1299.400S 2018-04-22T03:17:54.000+02:00 -18.81467 -18.77198 -13.98128 -10.03595 -9.95293 -9.91075 -9.90268 -9.90265 -9.90141 -9.90074 -9.90025 -9.89992 -9.89857 -9.89601 -1.01954 -0.94025 -0.81779 -0.77370 -0.72409 -0.68880 -0.66919 -0.65114 -0.60187 -0.55684 -0.54139 -0.52297 -0.51528 -0.46795 -0.45521 -0.44475 -0.42388 -0.41718 -0.40626 -0.39944 -0.38782 -0.38064 -0.36816 -0.36197 -0.35923 -0.34149 -0.32856 -0.32250 -0.31031 -0.30040 -0.29794 -0.28637 -0.28316 -0.27892 -0.23721 -0.22151 -0.21332 -0.19117 -0.05556 -0.03403 -0.03204 0.03189 0.05596 0.08931 0.09193 0.10172 0.10730 0.11625 0.12744 0.13376 0.13785 0.14179 0.14447 0.15388 0.15919 0.16442 0.17063 0.18271 0.19136 0.19446 0.20051 0.20970 0.21700 0.23062 0.23892 0.24790 0.26422 0.26740 0.28400 0.28583 0.29280 0.30344 0.31280 0.32752 0.33644 0.34781 0.35464 0.35783 0.36928 0.37541 0.38446 0.38892 0.40519 0.40616 0.40853 0.41290 0.42055 0.42611 0.44232 0.44872 0.46903 0.47489 0.48218 0.49632 0.50525 0.50693 0.51748 0.56760 0.57570 0.59040 0.61308 0.61694 0.63806 0.64001 0.64921 0.66427 0.67886 0.73290 0.73835 0.76253 0.76996 0.80109 0.81188 0.83949 0.86497 0.88341 0.91848 0.91961 0.93157 0.94790 0.95908 0.98307 1.00633 1.02784 1.03823 1.06448 1.07136 1.09188 1.11018 1.11778 1.15842 1.16835 1.22546 1.23574 1.26544 1.32270 1.35348 1.41647 1.44257 1.50159 1.60148 1.69310 22.32281 22.40741 22.52523 22.55751 22.56472 22.61075 22.65030 22.67599 22.67932 22.68473 22.78123 31.47638 41.45014 41.52884 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 O O N 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 -0.417140 -0.231029 -0.562065 -0.408341 -0.340641 -0.556058 -0.223995 0.502569 0.137659 -0.424879 -0.404630 -0.225411 -0.230610 -0.243881 0.230018 0.216840 0.224303 0.215132 0.206586 0.204497 0.258353 0.230610 0.232065 0.277250 0.284136 0.222655 0.222835 0.226671 0.376503 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 O O N C C C C C C C C C C C -0.040637 -0.231029 -0.000678 0.038517 0.098794 -0.144975 0.034358 0.502569 0.137659 -0.194270 -0.172565 -0.002757 -0.007776 -0.017210 0.00000 -3.12428251e-01 1.95736329e-01 -3.20136662e-01 1.48119369e+02 3.33626781e+00 1.29152067e+02 2.18511737e+01 -5.29112278e+00 1.01842311e+02 -13.9228 -5.4666 -0.0005 0.0007 0.0008 5.1790 11.0920 22.7345 36.4957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2862 22.7000 36.4845 55.6319 67.9448 113.7407 158.5101 201.1925 213.6689 256.9012 280.7248 333.1866 336.6223 402.4535 402.9993 482.3765 517.1820 566.2018 586.4610 617.6771 624.9778 686.1279 705.0998 719.6376 737.9816 760.1430 776.4154 808.3514 850.7438 856.7714 915.0965 930.8431 975.3704 989.8983 992.8871 1016.5783 1023.2693 1026.0403 1035.5201 1048.1758 1091.6817 1132.4562 1150.1485 1171.3703 1186.4121 1191.3103 1216.4322 1226.9262 1259.2563 1274.7092 1287.4335 1303.4333 1325.8909 1331.1356 1358.8379 1362.8239 1382.3184 1440.0341 1449.5302 1467.0776 1483.4007 1483.6849 1592.9492 1614.4231 1652.7917 1656.7050 2972.7480 2981.1776 2995.0820 3018.6906 3028.4964 3041.7989 3066.3775 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