Gaussian 09 GINC-KIMIK2021 CBGUSER 000171892 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:9,11,5,13,12,7,6,10,8,4,3,2,1/CRV:1.3,2.3,4.2,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:17O1O1N2N2CC3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s5s6;s3s6;s7;s4s8;s9s10;s1s3;s2s4;s5;s5;s9;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31206.inp" -scrdir="/scratch/" chk=000171892.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000171892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 5 6 6 7 8 9 9 10 11 12 13 8 12 10 13 6 7 14 15 7 8 9 10 11 16 11 17 1.1767 1.1766 1.3999 1.1787 1.4002 1.1787 1.4577 1.4575 1.0853 1.0862 1.4122 1.3903 1.3903 1.396 1.3959 1.0865 1.3923 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 7 7 14 5 7 5 6 3 3 6 7 7 11 4 4 8 9 9 10 3 4 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 14 15 15 8 8 9 9 6 10 10 11 16 16 8 11 11 10 17 17 112.634 112.6157 119.0104 119.8918 119.0362 119.9318 111.5665 132.879 119.3323 132.8853 119.3533 118.4403 120.8023 120.7424 120.7351 119.5641 119.6745 120.9003 119.3499 119.6809 119.6818 119.3953 120.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 1 2 1 2 12 13 12 13 3 4 3 4 16 14 16 14 -1 -1 -2 -2 180.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0604 179.9964 179.9861 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 12 12 13 13 14 15 14 15 8 5 5 7 7 5 5 6 6 3 3 6 6 7 7 16 16 4 4 8 8 3 3 4 4 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 10 10 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 10 8 11 8 8 9 9 9 3 10 3 10 11 16 11 16 4 11 4 11 10 17 10 17 9 17 9 17 -89.9992 88.6005 93.0255 -90.0015 147.6154 4.1417 -147.621 -4.0345 -0.0058 -110.7016 70.6978 172.9897 -5.6109 -70.7347 111.1372 5.6132 -172.5149 4.035 -172.9281 -177.3976 5.6393 -5.6226 178.0955 172.5035 -3.7785 -177.0228 -0.7948 -0.0123 176.2157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3513 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.58D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00640 0.01682 0.01733 0.02094 0.02133 0.02163 0.02202 0.02232 0.02345 0.02539 0.02846 0.04541 0.07320 0.10283 0.10958 0.13162 0.13911 0.14986 0.15990 0.16027 0.18921 0.22504 0.24368 0.24950 0.26526 0.27102 0.32952 0.33898 0.35184 0.35227 0.35282 0.35499 0.38980 0.43148 0.44223 0.45651 0.46611 0.46809 0.48651 0.50539 1.15874 1.16944 1.17785 1.24503 RFO step: Lambda=-2.98922881D-05. 1 2 3 4 5 6 7 8 9 10 11 0.00093098 0.00063271 0.00058699 0.00031799 0.00020728 0.00056061 0.00019463 0.00018149 0.00000273 0.00000273 0.00000276 0.50572464 0.49739028 0.02335852 0.01869204 0.50445465 0.01725745 0.01669719 0.01287621 0.01287175 0.01286550 0.51332561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001726 0.000473 0.000133 0.000041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010481e-04 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 5 5 5 5 6 6 7 8 9 9 10 11 12 13 8 12 10 13 6 7 14 15 7 8 9 10 11 16 11 17 1.22 1.2211 1.3729 1.2088 1.3789 1.2088 1.5375 1.5368 1.0984 1.0996 1.3773 1.3926 1.3957 1.4551 1.4251 1.0935 1.427 1.0952 -DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0017|-DE/DX = -0.0002|-DE/DX = -0.0017|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0006|-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 8 10 6 6 7 7 14 5 7 5 6 3 3 6 7 7 11 4 4 8 9 9 10 3 4 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 14 15 15 8 8 9 9 6 10 10 11 16 16 8 11 11 10 17 17 179.9955 178.8131 119.1043 118.941 119.4779 119.1923 113.9037 170.0302 124.5647 169.9415 124.7947 126.084 121.0149 112.9009 113.1659 125.3526 121.4797 118.9902 119.2876 121.7179 122.7819 120.2489 116.9633 -DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 A24 A25 A26 1 2 1 12 13 12 3 4 3 16 14 16 -1 -1 -2 179.6471 -DE/DX = 0.0015|-DE/DX = -0.0009|-DE/DX = 0.0 180.6482 187.0355 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 12 12 13 13 14 15 14 15 8 5 5 7 7 5 5 6 6 3 3 6 6 7 7 16 16 4 4 8 3 3 4 4 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 10 10 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 10 8 11 8 8 9 9 9 3 10 3 10 11 16 11 16 4 11 4 11 10 17 10 17 9 17 9 -74.9022 104.9547 73.5423 -105.7268 108.9934 -37.9116 -107.7261 40.376 -0.2671 -37.069 143.0641 -177.7956 2.3376 -144.8387 35.6548 -2.0023 178.4912 -1.2685 177.9821 178.6059 -2.1434 2.0776 -178.8294 -178.3944 0.6986 179.2155 0.0946 -0.0329 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:9,11,5,13,12,7,6,10,8,4,3,2,1/CRV:1.3,2.3,4.2,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:17O1O1N2N2CC3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s5s6;s3s6;s7;s4s8;s9s10;s1s3;s2s4;s5;s5;s9;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.884408 0.000000 2.355369 4.140056 0.000000 4.039912 2.355281 2.833169 0.000000 5.289024 5.554793 3.589042 4.673070 0.000000 3.877528 5.066530 2.397119 3.704597 1.457701 0.000000 4.977758 5.552219 3.687134 4.198464 1.457503 1.412233 0.000000 3.169750 3.947042 1.399880 2.432463 2.610683 1.390252 2.418843 0.000000 5.402864 5.071078 4.169206 3.686206 2.610575 2.419112 1.390265 2.774780 0.000000 3.894503 3.169757 2.431044 1.400156 3.364085 2.421952 2.798386 1.396013 2.410766 0.000000 4.977166 3.890315 3.694391 2.410373 3.364069 2.798639 2.421780 2.410851 1.395902 1.392290 0.000000 1.176688 4.950114 1.178681 3.284748 4.364058 3.001015 4.219197 2.149174 4.679906 3.025570 4.222036 0.000000 4.908594 1.176630 3.346455 1.178652 4.995787 4.279135 4.779230 3.059868 4.273919 2.149161 3.014471 4.032941 0.000000 5.776358 6.567254 4.263052 5.696927 1.085314 2.199386 2.199491 3.486695 3.486831 4.391570 4.391633 4.938365 6.033465 0.000000 5.889224 5.056883 3.881718 4.644891 1.086154 2.209690 2.209945 2.946860 2.947405 3.472933 3.473234 4.847166 4.709837 1.795622 0.000000 6.342004 5.862669 5.246104 4.555428 3.358222 3.401810 2.145696 3.856264 1.086534 3.391182 2.151940 5.699627 5.116246 4.077986 3.660188 0.000000 5.725274 3.927856 4.582591 2.650978 4.372224 3.885339 3.399346 3.401892 2.149215 2.161052 1.086856 5.050207 3.137353 5.395569 4.372706 2.468068 0.000000 0.9367515 0.8456830 0.5436507 -10.05048 -9.99582 -9.99415 -9.94542 -9.94118 -9.94105 -9.93591 -9.93352 -1.07152 -1.05992 -0.97462 -0.95204 -0.87358 -0.78241 -0.72426 -0.66212 -0.60106 -0.57865 -0.54183 -0.50710 -0.49130 -0.47131 -0.46127 -0.45192 -0.44594 -0.44202 -0.43547 -0.42529 -0.41868 -0.39845 -0.35903 -0.34288 -0.32691 -0.31183 -0.28756 -0.28068 -0.26599 -0.23351 -0.21994 -0.10195 -0.09246 -0.06191 -0.04508 -0.00753 0.00934 0.01152 0.03541 0.06220 0.10164 0.11218 0.12464 0.13110 0.14567 0.15960 0.17633 0.18518 0.18987 0.20372 0.21315 0.22711 0.25026 0.25207 0.26408 0.27574 0.28182 0.28600 0.29384 0.31457 0.31987 0.33192 0.34438 0.36349 0.36502 0.38137 0.38679 0.40309 0.41011 0.42605 0.42835 0.44539 0.45083 0.46639 0.49098 0.49617 0.51136 0.52642 0.54909 0.55593 0.57485 0.58526 0.60092 0.61487 0.62174 0.65420 0.66654 0.71818 0.72343 0.75509 0.77735 0.80702 0.81444 0.84093 0.89614 0.90104 0.92774 0.93764 0.95566 0.99349 0.99790 1.01406 1.05007 1.06140 1.13425 1.15017 1.18709 1.31418 1.35696 1.37931 1.55181 1.57752 22.28031 22.39892 22.42341 22.48913 22.52464 22.61155 22.63047 22.66048 22.75615 31.47487 31.49399 41.41864 41.43308 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84960 -18.83804 -14.06292 -14.05051 -10.06196 -10.05048 -9.99582 -9.99415 -9.94542 -9.94118 -9.94105 -9.93591 -9.93352 -1.07152 -1.05992 -0.97462 -0.95204 -0.87358 -0.78241 -0.72426 -0.66212 -0.60106 -0.57865 -0.54183 -0.50710 -0.49130 -0.47131 -0.46127 -0.45192 -0.44594 -0.44202 -0.43547 -0.42529 -0.41868 -0.39845 -0.35903 -0.34288 -0.32691 -0.31183 -0.28756 -0.28068 -0.26599 -0.23351 -0.21994 -0.10195 -0.09246 -0.06191 -0.04508 -0.00753 0.00934 0.01152 0.03541 0.06220 0.10164 0.11218 0.12464 0.13110 0.14567 0.15960 0.17633 0.18518 0.18987 0.20372 0.21315 0.22711 0.25026 0.25207 0.26408 0.27574 0.28182 0.28600 0.29384 0.31457 0.31987 0.33192 0.34438 0.36349 0.36502 0.38137 0.38679 0.40309 0.41011 0.42605 0.42835 0.44539 0.45083 0.46639 0.49098 0.49617 0.51136 0.52642 0.54909 0.55593 0.57485 0.58526 0.60092 0.61487 0.62174 0.65420 0.66654 0.71818 0.72343 0.75509 0.77735 0.80702 0.81444 0.84093 0.89614 0.90104 0.92774 0.93764 0.95566 0.99349 0.99790 1.01406 1.05007 1.06140 1.13425 1.15017 1.18709 1.31418 1.35696 1.37931 1.55181 1.57752 22.28031 22.39892 22.42341 22.48913 22.52464 22.61155 22.63047 22.66048 22.75615 31.47487 31.49399 41.41864 41.43308 -0.00002 0.58053 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00163 -0.11938 0.01744 0.02800 -0.00502 -0.00413 -0.00867 -0.00679 0.00223 -0.01300 -0.00454 -0.01198 -0.00960 0.01153 0.03328 0.05147 0.00592 -0.03863 -0.00616 0.00185 -0.00609 0.00045 -0.00053 0.00036 -0.00007 0.00002 0.00024 0.00002 0.00000 -0.00040 -0.00100 -0.00187 -0.00036 0.00017 0.00258 0.00301 -0.00213 0.00775 0.02092 0.04163 -0.00914 -0.00628 0.00894 0.00670 -0.00130 -0.01111 -0.00629 0.01345 -0.00817 0.00448 0.01206 0.00572 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0.10994 0.02173 0.00130 -0.00011 -0.01469 0.00954 -0.00290 -0.00208 0.00313 0.01190 0.00185 0.00135 -0.00066 0.00050 -0.00016 0.00013 0.00052 0.00081 0.00095 -0.00013 -0.00190 -0.00107 0.00163 0.00175 0.00150 0.00228 0.00059 0.00049 -0.00469 -0.01451 -0.00412 -0.00031 0.00625 0.00936 -0.00665 -0.00033 0.00848 -0.00064 -0.01710 -0.03762 0.00555 0.01167 -0.01889 0.04181 0.01160 -0.04373 -0.06781 0.05275 0.11056 -0.06214 -0.00409 0.00383 0.06017 -0.00031 -0.07595 -0.02923 -0.00442 0.14133 -0.07997 0.04330 -0.05160 0.03659 0.09745 -0.00890 0.02732 -0.05878 -0.11109 -0.73140 -0.42508 0.16434 -0.50000 0.39021 -0.30862 -0.06777 -1.08420 0.54016 -0.22409 -0.03888 0.61759 -0.43771 -0.16168 -0.16596 0.71607 0.00774 0.12609 -0.36723 0.64042 1.26446 0.55257 1.29902 -0.16689 -0.54324 0.15380 1.11091 -0.11004 -0.78801 -0.06263 -0.06183 -0.40823 -0.01863 -1.60216 0.27797 1.63695 0.53625 0.59569 0.07130 0.69407 1.68176 0.04225 0.02111 -0.24151 2.54974 0.95973 -0.62713 -0.56162 -0.31893 -0.15706 -0.15430 -0.00163 -0.42173 0.48722 0.22865 1.27907 0.33045 0.76349 0.16726 -0.19779 0.06571 -0.37838 0.67256 1.28338 -2.01360 1.79898 0.86396 -3.30327 0.74329 -1.71878 0.24451 -0.50537 -0.09641 -0.02972 -0.02044 0.16093 -0.06751 -0.00890 0.00364 -0.05432 -0.04165 -0.07175 -0.02873 0.00297 -0.01487 -0.00003 0.00002 -0.00010 -0.00001 -0.00008 -0.00013 -0.00033 0.00004 -0.00003 -0.00027 -0.00006 0.00006 -0.00013 0.00126 0.00007 0.00771 -0.00334 0.01312 0.05045 -0.05263 -0.02727 0.09452 0.07865 0.05927 0.03618 -0.06645 -0.00305 0.02024 -0.00267 0.01802 -0.03564 0.02646 -0.10259 0.15539 -0.16096 0.04778 0.05704 -0.02689 -0.03849 0.00491 0.03042 -0.01271 0.01396 0.02140 -0.01667 0.01666 -0.02437 -0.00640 0.00973 0.02452 -0.00672 -0.05202 -0.00421 -0.09003 -0.02001 -0.00289 0.03857 -0.00755 -0.08082 0.01046 -0.04499 -0.03485 -0.06051 -0.06112 -0.09319 -0.09452 -0.01060 0.02726 -0.03635 0.01912 -0.02976 -0.01923 0.01589 -0.07353 -0.04350 -0.05406 -0.00457 -0.04722 0.12947 -0.02741 0.01936 0.03950 0.02513 -0.02531 -0.01445 0.01626 0.02552 0.01931 0.04580 -0.02348 -0.00755 -0.08657 -0.02080 0.00768 -0.06266 0.01135 0.10233 0.09923 0.03671 0.03378 0.06308 -0.01017 0.02603 -0.02763 0.05067 0.00559 -0.05560 -0.07108 0.20705 0.22035 -0.09632 -0.13920 -0.05949 -0.14291 -0.03485 0.24743 -0.16660 0.74724 -0.59563 -0.34852 -0.66624 0.61222 -0.65249 0.10136 -0.20924 0.01766 -0.00339 -0.00062 0.00564 0.00817 0.00448 0.00237 -0.00126 -0.01515 0.00653 -0.00253 0.00305 -0.00253 -0.00005 -0.00013 0.00037 0.00063 0.00056 0.00058 0.00214 -0.00235 0.00224 0.00211 -0.00006 -0.00040 -0.00036 0.00554 -0.00275 -0.02030 0.00269 0.00703 0.00597 0.00855 -0.00782 -0.01753 0.00354 0.01847 0.00609 -0.03003 0.00773 0.00845 -0.01716 0.02240 -0.02107 0.00771 -0.07368 0.12219 -0.10236 0.04383 0.06425 -0.02550 -0.02425 -0.02026 0.03260 -0.04226 0.02857 0.04300 -0.06692 0.05627 -0.10713 0.02901 0.02700 0.10040 -0.04593 -0.14194 0.04573 -0.81324 -0.25114 0.25330 0.07003 0.15746 -0.58032 0.31421 -0.55545 0.06150 0.05729 -0.36134 -0.85469 -0.52330 -0.09131 0.50788 -0.81665 0.41632 -0.23163 -0.47071 0.81151 -1.48837 -0.23413 -1.41923 0.03719 -0.21496 1.20378 -1.29421 0.38953 1.37907 0.80545 -0.01416 0.27102 0.21803 1.19423 -0.11318 0.34013 -0.35721 -0.85839 -1.02640 -0.74277 -1.18550 -0.23340 0.33980 3.02491 -0.42474 1.58268 0.42830 -0.91853 -0.70066 0.39858 0.12984 0.24565 -0.19523 0.18755 0.15769 -1.09723 -0.66584 1.11145 0.36613 0.56404 0.62551 0.44999 -0.42432 2.14766 -1.37050 1.79597 1.19145 2.01995 -2.55166 2.08878 -0.21225 0.66600 -0.07123 0.01708 -0.01590 -0.02178 -0.16002 -0.08397 -0.05519 -0.02110 0.07986 -0.06449 -0.02201 -0.00523 0.00703 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13256 0.85907 0.99301 0.81533 1.17702 1.10540 1.09921 0.38167 0.25269 0.28363 1.13257 0.85906 0.99359 0.81647 1.10170 1.16190 1.11640 0.30591 0.32900 0.27804 1.15936 0.83069 0.85768 0.67746 1.05793 0.95720 1.05296 0.24031 -0.04747 0.22258 1.15937 0.83069 0.85802 0.69145 0.94476 1.06494 1.05573 -0.02401 0.24126 0.19669 1.17422 0.81425 0.74975 0.59698 0.93799 0.90719 0.85514 0.23647 0.20999 0.10600 1.17422 0.81392 0.74364 0.49303 0.86097 0.85066 0.91007 -0.01294 0.08287 0.05692 1.17430 0.81395 0.75266 0.47119 0.90822 0.86233 0.82753 0.12587 -0.00369 -0.02159 1.17431 0.81386 0.76153 0.38274 0.90485 0.84727 0.85218 -0.05362 0.08817 0.16484 1.17439 0.81410 0.75778 0.51425 0.91696 0.83591 0.86153 0.07337 0.14754 0.16183 1.17429 0.81386 0.75896 0.39786 0.81574 0.93338 0.86683 -0.09187 0.05615 0.14513 1.17436 0.81396 0.75543 0.54890 0.93176 0.87686 0.82388 0.04698 0.16027 0.20575 1.17442 0.81405 0.79238 0.22521 0.82957 0.89877 0.84943 0.12913 0.08768 0.14280 1.17443 0.81404 0.79296 0.22985 0.82241 0.87555 0.87991 0.10407 0.12933 0.13322 0.52109 0.22425 0.51724 0.24621 0.51784 0.24234 0.51384 0.22179 -1.0905 2.7131 0.2852 2.9379 -75.6619 -75.7078 -73.1748 -3.2938 3.1897 6.1641 -0.8138 -0.8596 1.6734 -3.2938 3.1897 6.1641 7.7550 17.3859 1.2818 -5.4647 -9.1335 3.0863 -6.6913 6.3605 0.8537 6.8819 -1329.5995 -1161.7999 -339.7908 -23.6518 32.0039 5.8267 65.7743 -3.8609 -5.1734 -410.3976 -274.3716 -236.2342 26.9794 -5.3529 -8.0638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:9,11,5,13,12,7,6,10,8,4,3,2,1/CRV:1.3,2.3,4.2,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:17O1O1N2N2CC3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s5s6;s3s6;s7;s4s8;s9s10;s1s3;s2s4;s5;s5;s9;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.274244 0.000000 2.428826 4.563631 0.000000 4.564676 2.429253 2.830997 0.000000 5.892982 7.525619 3.825614 5.136861 0.000000 4.758914 6.008666 2.464964 3.646533 1.537545 0.000000 6.097759 6.555326 3.731974 4.126787 1.536826 1.377274 0.000000 3.801690 4.695865 1.372870 2.441967 2.919062 1.392573 2.452019 0.000000 6.764040 6.070750 4.335921 3.744017 2.921281 2.457392 1.395719 2.963787 0.000000 4.716938 3.808063 2.461815 1.378857 3.807937 2.373490 2.748379 1.455057 2.503805 0.000000 6.108380 4.668331 3.767744 2.421258 3.794894 2.748428 2.354515 2.517254 1.425061 1.426955 0.000000 1.220048 4.782212 1.208793 3.597434 4.810360 3.583166 4.900769 2.581663 5.544370 3.557155 4.923077 0.000000 4.759933 1.221093 3.580323 1.208818 6.317637 4.809119 5.335375 3.527580 4.894307 2.587537 3.515789 4.033568 0.000000 6.284942 8.206209 4.382505 5.844724 1.098396 2.283291 2.286841 3.603670 3.609602 4.541351 4.529110 5.272885 7.012071 0.000000 6.204882 8.077874 4.302662 5.730976 1.099569 2.282395 2.284581 3.529832 3.536792 4.441946 4.430562 5.192630 6.884311 1.842362 0.000000 7.856416 6.830392 5.428765 4.623188 3.608514 3.465783 2.215801 4.056987 1.093457 3.494431 2.203149 6.636973 5.706297 4.193585 4.119489 0.000000 6.838838 4.442043 4.617134 2.607920 4.853908 3.842294 3.368826 3.482693 2.191509 2.157050 1.095198 5.703448 3.441095 5.568249 5.457098 2.547836 0.000000 1.0028434 0.6347097 0.3898196 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3441 LenP2D= 12356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.58D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -604.102213560508 -604.031446114502 0.070767446006 -604.177197284506 -0.145751170004 -604.206140724816 -0.028943440309 -604.316267218849 -0.110126494033 -604.319333471242 -0.003066252394 -604.321209237062 -0.001875765819 -604.321305194630 -0.000095957568 -604.321339383918 -0.000034189287 -604.321343276990 -0.000003893072 -604.321342042416 0.000001234574 -604.321341978786 0.000000063630 -604.321342106994 -0.000000128209 -604.321342131795 -0.000000024800 -604.321342141116 -0.000000009322 -604.321342141987 -0.000000000871 -604.321342142123 -0.000000000136 -604.321342142157 -0.000000000034 -604.321342142148 0.000000000009 -604.321342142 19 6.031741722005e+02 -2.799931606882e+03 8.975381996188e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.29044900e-01 1.06740574e+00 1.12208041e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 0.004728244 -0.048731797 0.035516897 0.034843674 0.029573011 -0.038243175 0.010389627 0.070860139 -0.075893673 -0.040888531 -0.057353011 0.074673733 -0.056981305 -0.003936777 -0.063298781 0.009354080 0.005079378 0.021693259 0.017331457 -0.007363602 0.013482193 -0.003723463 0.012634936 -0.008921773 -0.005767085 0.025260289 0.029368357 -0.025785946 -0.024350452 0.013415523 -0.023171810 0.012045206 0.017031366 0.016108590 -0.073210633 0.041419088 0.060198026 0.040731694 -0.053784375 -0.005984510 -0.003047652 -0.005039150 0.006022064 0.008359616 -0.004719687 -0.001050082 0.010645624 0.000981001 0.004376969 0.002804028 0.002319197 0.075893673 0.033454549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -604.443238850488 -604.443958173466 -0.000719322978 -604.443958692068 -0.000000518602 -604.443959489175 -0.000000797108 -604.443961105213 -0.000001616038 -604.443918397385 0.000042707828 -604.443918394520 0.000000002865 -604.443918433820 -0.000000039301 -604.443918462656 -0.000000028835 -604.443918476095 -0.000000013440 -604.443918476397 -0.000000000302 -604.443918476471 -0.000000000073 -604.443918476485 -0.000000000015 -604.443918476 13 6.016086117531e+02 -2.718885360577e+03 8.582669614055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 O O O O O O O O O O O O O O O O O O O O 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 -18.820800 -18.818475 -14.059680 -14.058459 -10.053535 -10.051343 -10.007792 -9.999795 -9.961861 -9.945826 -9.943263 -9.942722 -9.940820 -1.018352 -1.015807 -0.919331 -0.899942 -0.847811 -0.779401 -0.734463 -0.691343 -0.612761 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22.526919 22.582502 22.603903 22.657314 22.752241 31.457193 31.478784 41.449568 41.456390 29.117717 29.117771 22.042934 22.043097 15.954171 15.954414 15.956988 15.957403 15.959181 15.956534 15.951623 15.954182 15.955352 2.764846 2.762508 2.109892 2.276071 1.624620 1.751107 1.740068 1.801386 1.675521 1.650042 1.482042 1.588444 1.339931 1.170163 2.539316 2.506507 1.236388 1.519595 1.526694 1.623058 1.554802 1.433207 1.397132 1.454865 1.767955 1.546405 1.593681 2.115406 2.088869 1.527752 1.714666 1.765871 1.549870 2.288484 2.380153 1.973522 2.222022 2.240114 1.946604 2.268574 1.655076 1.423939 2.101000 1.057454 1.250301 1.532689 0.925957 1.621967 1.079688 1.488008 1.374129 1.307400 2.074574 1.597411 1.061724 1.397990 1.193856 1.553122 1.688437 1.141890 1.931742 1.655757 1.362764 1.828836 1.444920 2.079525 1.474460 1.832187 1.651206 1.546207 2.108738 1.486802 1.851743 1.925358 1.611777 2.242694 2.706307 2.239199 3.169886 3.086661 2.039768 2.158314 2.520812 3.242052 2.412428 2.385985 2.261410 2.323131 2.833954 2.512194 2.620788 2.572181 2.455077 2.770753 4.913522 4.973780 3.112550 2.985992 2.940848 3.013919 2.974657 3.096546 2.658304 2.601756 2.705160 2.993792 2.543899 3.759967 3.166561 3.669638 4.908770 4.859554 57.418780 57.404529 57.402979 57.412849 57.406795 57.381783 57.393245 57.395934 57.386879 80.068572 80.065384 105.846013 105.845217 6.016086117531D+02 PT1072.300S 2017-09-15T23:07:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C H H H H -0.099580 -0.094636 -0.008699 -0.018905 -0.587975 0.026633 0.089220 0.063867 -0.257648 0.129670 -0.338146 0.056563 0.044243 0.254660 0.236551 0.239821 0.264362 0.00000 -10.05134 -10.00779 -9.99980 -9.96186 -9.94583 -9.94326 -9.94272 -9.94082 -1.01835 -1.01581 -0.91933 -0.89994 -0.84781 -0.77940 -0.73446 -0.69134 -0.61276 -0.59622 -0.53417 -0.51352 -0.47880 -0.44289 -0.43675 -0.43582 -0.42684 -0.42583 -0.42251 -0.41351 -0.40761 -0.38999 -0.36222 -0.32364 -0.31031 -0.29879 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-0.00550 0.01001 0.02050 0.05171 -0.04362 -0.00147 0.00523 -0.00056 0.00500 -0.05177 -0.08170 0.01658 -0.01826 -0.02580 0.22065 0.14169 0.01589 -0.73440 0.16096 0.33643 -0.56094 -0.44144 0.07112 -0.20876 -0.31058 -0.77075 -0.18990 -0.27301 -0.51416 -0.92802 0.00602 0.16506 -0.18012 0.10778 0.07515 -0.04729 1.21868 -1.41189 -0.13376 1.24747 0.09558 0.43652 -0.44917 -0.64046 -1.01718 -0.85940 -0.94365 -1.17054 -0.58800 0.18218 0.55811 1.32167 0.54613 -1.50398 0.60867 -1.46610 1.58068 0.10706 -1.21226 0.40649 -0.18001 0.13778 -1.24583 1.58577 -0.87956 0.02804 0.96115 -0.17849 -0.01685 0.23639 -0.20956 -0.26428 0.09376 1.24079 -1.63943 -1.52993 0.94356 -0.69989 0.38570 -2.57686 -0.29572 -0.14967 -1.73871 -0.11597 2.99149 1.38960 -0.03726 -0.23266 -0.05862 -0.04084 0.04185 0.08016 -0.09378 -0.14031 -0.05010 0.01996 -0.04805 -0.06801 -0.01356 -0.00099 -0.01872 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13263 0.85902 0.99239 0.84200 1.12996 1.06971 1.15124 0.34325 0.25939 0.38140 1.13263 0.85903 0.99196 0.84269 1.03040 1.16875 1.15206 0.20390 0.39661 0.38612 1.15890 0.83142 0.81693 0.51869 1.07735 1.01733 1.07210 0.18176 -0.09666 0.31736 1.15891 0.83142 0.81552 0.52803 0.98542 1.10261 1.07576 -0.28759 0.37163 0.33408 1.17434 0.81429 0.74088 0.64508 0.83632 0.85598 0.93939 0.14480 0.17880 0.21294 1.17420 0.81407 0.74393 0.38948 0.87675 0.93906 0.81722 -0.03993 0.05926 0.17071 1.17428 0.81412 0.74769 0.40159 0.92061 0.89201 0.79537 0.06737 -0.15324 0.12133 1.17428 0.81407 0.75529 0.30020 0.90423 0.83323 0.86929 0.07276 0.05885 0.15915 1.17440 0.81415 0.75068 0.55864 0.89422 0.91559 0.79420 0.09648 0.15005 0.20359 1.17433 0.81411 0.76179 0.32099 0.79624 0.92898 0.86079 0.03945 -0.08209 0.15627 1.17440 0.81406 0.75564 0.55771 0.91044 0.89128 0.80096 0.08705 0.11251 0.22889 1.17436 0.81463 0.77328 0.34250 0.83845 0.90124 0.81779 0.14335 0.14800 0.14123 1.17436 0.81466 0.77271 0.35080 0.93985 0.80111 0.81694 0.15854 0.14407 0.13827 0.51200 0.23540 0.51155 0.23538 0.51311 0.23996 0.51149 0.23305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C H H H H -0.160997 -0.164146 0.104816 0.084224 -0.542833 0.055266 0.218884 0.058661 -0.352007 0.229158 -0.332939 -0.094831 -0.111323 0.252599 0.253072 0.246932 0.255465 0.00000 -1.83670556e+00 1.09207982e+00 -6.01428532e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6684 2.7758 -0.1529 5.4335 -80.9061 -75.8414 -72.4730 3.4618 0.1656 -1.3793 -4.4992 0.5654 3.9339 3.4618 0.1656 -1.3793 -107.8478 44.2604 -1.8179 -29.2728 -3.9147 -21.7173 -12.6090 -1.2409 24.2257 -9.6053 -2130.7206 -1260.0163 -305.2798 151.9924 -205.5221 218.5199 -220.6071 -131.7482 -199.8374 -532.1872 -378.3776 -260.0642 -85.4708 -28.0700 60.3166 0 -604.4439185 6.998E-9 0.001062 -3.3450771,0.4203437,2.9247334,2.57373,0.1230874,-1.0255119 C01 [X(C9H4N2O2)] -1.8367056 1.0920798 -0.0601429 @ -0.001086911 0.000301778 0.000033695 -0.000122722 -0.000828031 -0.002142032 0.001170228 -0.001131926 -0.000543465 0.001683215 -0.000628567 -0.000909773 0.000083724 -0.000217199 0.001441097 0.000033934 0.001960473 -0.001072728 0.001482275 -0.000412594 -0.001913886 -0.001621327 -0.001819181 0.000150171 -0.001525355 -0.000504933 0.000787301 0.000432451 0.001273784 0.000224717 0.000908403 -0.000417611 -0.000045498 0.000554851 0.001226583 0.000483122 -0.001851534 0.001256315 0.003380025 0.000022332 -0.000192599 0.000135474 -0.000166359 -0.000121745 0.000061919 0.000180403 0.000198957 -0.000192571 -0.000177607 0.000056494 0.000122433 168.10849999999994 AuxInfo=1/0/N:9,11,5,13,12,7,6,10,8,4,3,2,1/CRV:1.3,2.3,4.2,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:17O1O1N2N2CC3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s5s6;s3s6;s7;s4s8;s9s10;s1s3;s2s4;s5;s5;s9;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000171892 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:9,11,5,13,12,7,6,10,8,4,3,2,1/CRV:1.3,2.3,4.2,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:17O1O1N2N2CC3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s5s6;s3s6;s7;s4s8;s9s10;s1s3;s2s4;s5;s5;s9;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-522.inp" -scrdir="/scratch/" chk=000171892-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000171892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.003363 0.001048 0.121509 0.040523 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.135653e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.5658645548 138 328 138 44 44 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:9,11,5,13,12,7,6,10,8,4,3,2,1/CRV:1.3,2.3,4.2,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:17O1O1N2N2CC3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s5s6;s3s6;s7;s4s8;s9s10;s1s3;s2s4;s5;s5;s9;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.274244 0.000000 2.428826 4.563631 0.000000 4.564676 2.429253 2.830997 0.000000 5.892983 7.525619 3.825614 5.136861 0.000000 4.758914 6.008666 2.464964 3.646533 1.537545 0.000000 6.097759 6.555325 3.731974 4.126787 1.536826 1.377274 0.000000 3.801690 4.695865 1.372870 2.441967 2.919063 1.392573 2.452019 0.000000 6.764041 6.070750 4.335921 3.744018 2.921281 2.457392 1.395719 2.963787 0.000000 4.716938 3.808063 2.461815 1.378857 3.807937 2.373490 2.748379 1.455057 2.503806 0.000000 6.108380 4.668331 3.767743 2.421258 3.794894 2.748428 2.354514 2.517254 1.425061 1.426954 0.000000 1.220049 4.782212 1.208794 3.597434 4.810360 3.583165 4.900769 2.581663 5.544370 3.557155 4.923077 0.000000 4.759933 1.221092 3.580323 1.208818 6.317637 4.809119 5.335375 3.527580 4.894307 2.587537 3.515789 4.033568 0.000000 6.284942 8.206209 4.382505 5.844724 1.098396 2.283291 2.286841 3.603670 3.609602 4.541351 4.529110 5.272885 7.012071 0.000000 6.204882 8.077874 4.302663 5.730977 1.099570 2.282395 2.284581 3.529833 3.536792 4.441946 4.430561 5.192631 6.884312 1.842363 0.000000 7.856416 6.830391 5.428765 4.623188 3.608513 3.465784 2.215800 4.056987 1.093457 3.494431 2.203148 6.636973 5.706298 4.193585 4.119489 0.000000 6.838838 4.442042 4.617133 2.607920 4.853908 3.842295 3.368826 3.482694 2.191509 2.157050 1.095198 5.703449 3.441095 5.568249 5.457099 2.547836 0.000000 C9H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:9,11,5,13,12,7,6,10,8,4,3,2,1/CRV:1.3,2.3,4.2,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:17O1O1N2N2CC3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s5s6;s3s6;s7;s4s8;s9s10;s1s3;s2s4;s5;s5;s9;s11;/rC:;;;;;;;;;;;;;;;;; 1.0028434 0.6347097 0.3898196 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= 3741 NPrTT= 19986 LenC2= 3441 LenP2D= 12356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.58D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -604.231871917083 -604.017099353517 0.214772563566 -604.253601447867 -0.236502094350 -604.369135527757 -0.115534079890 -604.435321991540 -0.066186463783 -604.443615345766 -0.008293354226 -604.443959856975 -0.000344511209 -604.444002278368 -0.000042421393 -604.444025375491 -0.000023097123 -604.444027466342 -0.000002090851 -604.443951072840 0.000076393502 -604.443951058774 0.000000014066 -604.443951150546 -0.000000091772 -604.443951194289 -0.000000043743 -604.443951223099 -0.000000028810 -604.443951224458 -0.000000001359 -604.443951224483 -0.000000000025 -604.443951224505 -0.000000000022 -604.443951225 18 6.016083506893e+02 -2.718884826280e+03 8.582666598113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 402653184 MDV= 356577153 LenX= 356577153 LenY= 356557668 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346485. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.66D-15 1.85D-09 XBig12= 5.57D+02 1.33D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.66D-15 1.85D-09 XBig12= 2.77D+02 3.95D+00. 51 vectors produced by pass 2 Test12= 7.66D-15 1.85D-09 XBig12= 2.77D+00 2.11D-01. 51 vectors produced by pass 3 Test12= 7.66D-15 1.85D-09 XBig12= 4.05D-03 7.54D-03. 47 vectors produced by pass 4 Test12= 7.66D-15 1.85D-09 XBig12= 1.03D-06 1.24D-04. 15 vectors produced by pass 5 Test12= 7.66D-15 1.85D-09 XBig12= 1.45D-10 1.14D-06. 2 vectors produced by pass 6 Test12= 7.66D-15 1.85D-09 XBig12= 2.73D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 268 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.447 4.629 137.525 0.319 -0.390 46.015 436.683 33.030 289.378 3.042 -1.732 67.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.700S 2017-09-15T23:09:21.000+02:00 -18.82080 -18.81847 -14.05969 -14.05845 -10.05354 -10.05134 -10.00780 -9.99979 -9.96187 -9.94583 -9.94329 -9.94274 -9.94082 -1.01836 -1.01581 -0.91933 -0.89994 -0.84782 -0.77940 -0.73447 -0.69135 -0.61277 -0.59622 -0.53417 -0.51353 -0.47880 -0.44289 -0.43675 -0.43583 -0.42684 -0.42583 -0.42251 -0.41351 -0.40761 -0.38999 -0.36223 -0.32364 -0.31031 -0.29880 -0.29436 -0.26762 -0.26627 -0.23676 -0.22052 -0.08687 -0.07258 -0.01185 -0.00753 0.00733 0.01754 0.02523 0.04195 0.04902 0.05395 0.10214 0.10510 0.11925 0.12736 0.13732 0.14990 0.16343 0.18902 0.19065 0.19779 0.21007 0.23234 0.23503 0.24426 0.25357 0.26100 0.29192 0.29464 0.30286 0.30497 0.31668 0.33136 0.33526 0.34652 0.36222 0.36788 0.37789 0.38881 0.39922 0.42022 0.42381 0.43965 0.47892 0.48911 0.50369 0.55302 0.55435 0.57412 0.58849 0.60518 0.60749 0.62282 0.65100 0.66994 0.67621 0.69249 0.72126 0.75174 0.76647 0.79645 0.80205 0.82997 0.87512 0.89251 0.89790 0.90750 0.93960 0.94618 1.01030 1.07251 1.10744 1.12961 1.14460 1.17986 1.19936 1.23470 1.29715 1.35817 1.39136 1.59360 1.62308 22.23899 22.33888 22.36881 22.50124 22.52691 22.58249 22.60389 22.65730 22.75223 31.45719 31.47878 41.44957 41.45639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C H H H H -0.160996 -0.164146 0.104846 0.084215 -0.542730 0.055134 0.218712 0.058682 -0.351906 0.229136 -0.332869 -0.094904 -0.111309 0.252613 0.253091 0.246955 0.255475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.160996 -0.164146 0.104846 0.084215 -0.037026 0.055134 0.218712 0.058682 -0.104951 0.229136 -0.077395 -0.094904 -0.111309 0.00000 -2.08264122e+00 -4.74925644e-01 8.28250507e-02 1.90447194e+02 4.62859306e+00 1.37524795e+02 3.19358514e-01 -3.89526970e-01 4.60152288e+01 -58.7699 -14.5231 -0.0007 -0.0005 0.0003 10.7562 13.0464 13.8051 58.2223 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 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 -58.7592 -14.4543 58.2102 83.8137 167.5730 179.3170 278.6565 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