Gaussian 09 GINC-KIMIK2024 CBGUSER 000296182 EM64L-G09RevD.01 17-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 314.1882999999998 0 1 AuxInfo=1/0/N:19,20,16,17,18,22,23,21,15,13,24,12,10,11,9,14,7,6,8,3,2,4,5,1/E:(4,5)(6,7)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NNNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7s10;s1s9;s11;s2s6s7;s3s10;s12;s13;s13;s15;s16;s1s20;s17;s18;s8s22s23;s9;s6;s7;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23981.inp" -scrdir="/scratch/" chk=000296182.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 000296182 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 13 13 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 12 21 14 15 8 8 9 14 26 11 14 27 24 10 12 25 11 15 13 16 17 18 19 20 28 22 29 23 30 31 32 33 21 34 35 24 36 24 37 1.4101 1.3993 1.2166 1.2136 1.2199 1.2189 1.4893 1.3943 1.0245 1.406 1.4342 1.025 1.4851 1.5098 1.4998 1.1338 1.3596 1.4917 1.4894 1.3695 1.4062 1.4013 1.4988 1.4437 1.0742 1.3934 1.0917 1.3979 1.0968 1.0967 1.103 1.1019 1.3693 1.074 1.0675 1.4038 1.096 1.4003 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 9 9 14 11 11 14 4 4 5 6 6 6 10 10 12 9 9 11 7 7 10 1 1 9 11 11 17 2 2 6 3 3 10 12 12 20 13 13 22 13 13 23 15 15 15 31 31 32 16 16 21 1 1 20 17 17 24 18 18 24 8 8 22 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 14 26 26 14 27 27 5 24 24 10 12 25 12 25 25 11 15 15 10 13 13 9 16 16 17 18 18 6 7 7 10 19 19 20 28 28 22 29 29 23 30 30 31 32 33 32 33 33 21 34 34 20 35 35 24 36 36 24 37 37 22 23 23 105.5725 123.9025 116.513 117.0947 122.764 120.4226 116.8042 125.051 117.3933 117.5554 113.0087 109.1857 105.9864 110.2586 109.3211 108.9309 121.8166 115.8339 122.3188 120.8507 113.6557 125.4702 113.107 110.2402 136.6525 119.1736 120.2095 120.6155 123.7393 119.671 116.5043 121.522 121.4696 117.0067 106.7777 127.9159 125.3054 119.8898 120.3061 119.7987 119.8209 120.0846 120.049 112.7089 111.3864 110.767 107.7732 107.449 106.4648 106.9085 125.04 128.0511 110.5007 113.0604 136.4389 119.051 121.0682 119.8807 119.1012 120.7405 120.1567 119.1086 119.3715 121.5191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 21 21 12 12 14 14 14 26 26 26 9 9 26 26 14 14 27 27 11 11 27 27 4 4 5 5 6 6 12 12 25 25 6 6 10 10 25 25 9 9 15 15 9 9 11 11 7 7 10 10 1 1 9 9 11 11 18 18 11 11 17 17 3 3 3 10 10 10 12 12 28 28 13 13 29 29 13 13 30 30 16 16 34 34 17 17 36 36 18 18 37 37 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 12 12 21 21 9 9 9 9 9 9 14 14 14 14 11 11 11 11 14 14 14 14 24 24 24 24 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 9 16 20 35 10 12 25 10 12 25 2 7 2 7 10 13 10 13 2 6 2 6 22 23 22 23 11 15 11 15 11 15 1 16 1 16 1 16 7 13 7 13 3 19 3 19 17 18 17 18 20 28 20 28 22 29 22 29 23 30 23 30 31 32 33 31 32 33 21 34 21 34 24 36 24 36 24 37 24 37 1 35 1 35 8 23 8 23 8 22 8 22 -179.9122 -0.0612 0.1681 -179.7922 -12.5579 110.5399 -132.2657 -174.0913 -50.9935 66.2009 -171.3013 12.0802 -9.8664 173.5151 -2.0839 176.252 179.0562 -2.6079 178.8928 -4.3433 -2.2086 174.5552 -1.5814 178.09 178.2201 -2.1085 5.5807 -176.3935 -116.9202 61.1055 123.3529 -58.6213 117.5263 -62.27 -117.7531 62.4506 2.2096 -177.5867 1.1135 -177.0148 -176.7838 5.0879 -142.1047 37.4243 35.9102 -144.5608 -63.357 116.2053 114.8888 -65.5489 -0.0606 179.5839 179.7398 -0.6157 179.3981 -1.4476 -0.1623 178.992 -179.3178 3.1344 0.2381 -177.3097 -130.9039 107.8133 -10.4837 49.5669 -71.716 169.9871 0.162 179.9634 -179.4943 0.307 -0.235 179.6393 -179.3936 0.4807 0.0861 -179.4595 177.6348 -1.9109 -0.2058 179.7411 -179.9993 -0.0524 -179.7668 0.5691 0.3574 -179.3067 179.8425 -0.4943 -0.6091 179.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12254 LenP2D= 39176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.94D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00373 0.00483 0.00569 0.00900 0.00989 0.01095 0.01376 0.01406 0.01498 0.01565 0.01627 0.01724 0.01826 0.01870 0.01965 0.02055 0.02076 0.02088 0.02103 0.02107 0.02125 0.02139 0.02230 0.02323 0.03465 0.03702 0.04289 0.04704 0.05538 0.06212 0.06493 0.07146 0.07453 0.09778 0.14794 0.15358 0.15625 0.15823 0.15950 0.15963 0.15992 0.16000 0.16003 0.16020 0.16047 0.16076 0.16316 0.18774 0.21975 0.22184 0.22358 0.23147 0.23685 0.23797 0.24091 0.24715 0.24940 0.24966 0.24978 0.25001 0.25009 0.25124 0.25222 0.27610 0.29577 0.30107 0.30712 0.32565 0.32809 0.33137 0.33435 0.33507 0.33757 0.34019 0.34062 0.34102 0.34144 0.34606 0.35005 0.36717 0.36961 0.37642 0.37944 0.38328 0.41174 0.41666 0.41794 0.42557 0.43272 0.43572 0.43587 0.43884 0.45174 0.45535 0.45657 0.47099 0.47748 0.48086 0.52461 0.66767 0.69667 0.95405 0.95644 0.97865 RFO step: Lambda=-2.75705940D-08. 1 2 0.00063681 0.00000028 0.00000022 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.67736 2.65924 2.38531 2.40449 2.44067 2.44010 2.81614 2.60635 1.93131 2.64582 2.68505 1.93234 2.80541 2.89335 2.85988 2.08696 2.62791 2.80578 2.82645 2.61835 2.68480 2.68284 2.89066 2.73878 2.05598 2.66199 2.07027 2.65299 2.06581 2.09284 2.08868 2.07956 2.61406 2.05613 2.05283 2.66376 2.06517 2.67132 2.06477 1.86140 2.15655 2.06182 2.01723 2.18526 2.08751 2.00137 2.16669 2.05869 2.05781 1.92865 1.95342 1.84810 1.94263 1.91312 1.87443 2.05232 2.08165 2.14886 2.08422 1.97423 2.22472 2.01048 1.90651 2.36550 2.08169 2.11437 2.08377 2.18991 2.11378 1.97890 2.14000 2.08222 2.06085 1.87275 2.19823 2.21220 2.10663 2.09068 2.08522 2.10537 2.08658 2.09114 1.93501 1.95851 1.89055 1.88038 1.88961 1.90860 1.86689 2.21405 2.20225 1.91723 2.02034 2.34561 2.06777 2.12754 2.08788 2.07183 2.12610 2.08521 2.07575 2.07668 2.13075 -3.10506 0.00265 -0.00387 3.14133 -0.63837 1.53727 -2.70875 2.84464 -1.26291 0.77426 -2.86397 0.31468 -0.05587 3.12278 -0.24341 2.89185 3.05025 -0.09768 -2.94553 0.16081 0.05062 -3.12622 -0.00655 3.13403 3.13226 -0.01034 0.51961 -2.59444 -1.66218 1.50696 2.54995 -0.56410 1.30978 -1.78613 -2.80555 0.38172 -0.71144 2.47583 -0.13576 3.01317 2.97715 -0.15711 3.13676 0.01092 0.02431 -3.10153 -0.90311 2.15013 2.23154 -0.99841 -0.00052 3.13689 3.09730 -0.04847 3.07427 -0.10640 0.01946 3.12197 -3.05556 0.10041 -0.00242 -3.12963 -1.91509 2.26458 0.15588 1.21128 -0.89224 -3.00093 -0.00186 3.13876 -3.13922 0.00139 -0.02366 3.11871 -3.12629 0.01607 -0.00963 -3.14137 3.11755 -0.01419 0.00356 3.14060 -3.13706 -0.00003 -3.13126 0.01138 0.00958 -3.13097 -3.13538 0.00517 -0.00340 3.13714 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 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0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00027 0.00049 -0.00078 -0.00032 0.00021 0.00024 0.00015 -0.00026 -0.00023 -0.00032 -0.00020 -0.00029 0.00028 0.00019 -0.00020 -0.00023 0.00026 0.00023 0.00021 0.00029 -0.00022 -0.00014 -0.00004 -0.00004 -0.00002 -0.00002 -0.00010 -0.00016 -0.00019 -0.00024 -0.00004 -0.00010 0.00128 0.00098 0.00133 0.00103 0.00128 0.00098 0.00010 0.00013 0.00016 0.00019 -0.00017 -0.00022 -0.00023 -0.00029 -0.00037 -0.00034 -0.00040 -0.00037 -0.00004 0.00000 0.00025 0.00029 0.00007 0.00006 0.00004 0.00003 -0.00007 -0.00005 -0.00004 -0.00003 0.00020 0.00025 0.00020 0.00026 0.00031 0.00025 -0.00044 -0.00008 -0.00048 -0.00012 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00076 0.00018 0.00040 -0.00018 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 2.67736 2.65926 2.38527 2.40452 2.44068 2.44011 2.81607 2.60636 1.93130 2.64582 2.68509 1.93234 2.80538 2.89337 2.85989 2.08696 2.62787 2.80581 2.82645 2.61834 2.68480 2.68283 2.89061 2.73878 2.05599 2.66198 2.07027 2.65298 2.06582 2.09284 2.08867 2.07955 2.61406 2.05613 2.05283 2.66377 2.06517 2.67132 2.06477 1.86140 2.15663 2.06190 2.01721 2.18520 2.08751 2.00138 2.16667 2.05870 2.05781 1.92864 1.95350 1.84813 1.94262 1.91315 1.87430 2.05234 2.08165 2.14885 2.08425 1.97426 2.22466 2.01050 1.90651 2.36549 2.08169 2.11438 2.08377 2.18990 2.11380 1.97889 2.13995 2.08229 2.06084 1.87275 2.19824 2.21218 2.10663 2.09067 2.08523 2.10538 2.08658 2.09114 1.93494 1.95851 1.89061 1.88038 1.88961 1.90862 1.86689 2.21403 2.20226 1.91722 2.02032 2.34564 2.06778 2.12753 2.08788 2.07184 2.12608 2.08523 2.07576 2.07669 2.13074 -3.10479 0.00314 -0.00465 3.14102 -0.63816 1.53751 -2.70859 2.84437 -1.26314 0.77394 -2.86418 0.31439 -0.05560 3.12297 -0.24361 2.89162 3.05050 -0.09745 -2.94532 0.16110 0.05040 -3.12636 -0.00659 3.13399 3.13224 -0.01036 0.51951 -2.59460 -1.66236 1.50671 2.54991 -0.56420 1.31107 -1.78515 -2.80423 0.38274 -0.71016 2.47681 -0.13566 3.01331 2.97731 -0.15691 3.13659 0.01070 0.02408 -3.10181 -0.90348 2.14979 2.23114 -0.99878 -0.00056 3.13690 3.09755 -0.04818 3.07433 -0.10634 0.01950 3.12201 -3.05562 0.10036 -0.00246 -3.12966 -1.91489 2.26483 0.15608 1.21154 -0.89193 -3.00068 -0.00230 3.13868 -3.13970 0.00127 -0.02368 3.11870 -3.12630 0.01607 -0.00962 -3.14137 3.11755 -0.01420 0.00432 3.14077 -3.13667 -0.00021 -3.13126 0.01137 0.00957 -3.13098 -3.13537 0.00518 -0.00338 3.13717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.003357 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.464099e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 13 13 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 12 21 14 15 8 8 9 14 26 11 14 27 24 10 12 25 11 15 13 16 17 18 19 20 28 22 29 23 30 31 32 33 21 34 35 24 36 24 37 1.4168 1.4072 1.2623 1.2724 1.2915 1.2912 1.4902 1.3792 1.022 1.4001 1.4209 1.0225 1.4846 1.5311 1.5134 1.1044 1.3906 1.4848 1.4957 1.3856 1.4207 1.4197 1.5297 1.4493 1.088 1.4087 1.0955 1.4039 1.0932 1.1075 1.1053 1.1005 1.3833 1.0881 1.0863 1.4096 1.0928 1.4136 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 12 9 9 14 11 11 14 4 4 5 6 6 6 10 10 12 9 9 11 7 7 10 1 1 9 11 11 17 2 2 6 3 3 10 12 12 20 13 13 22 13 13 23 15 15 15 31 31 32 16 16 21 1 1 20 17 17 24 18 18 24 8 8 22 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 14 26 26 14 27 27 5 24 24 10 12 25 12 25 25 11 15 15 10 13 13 9 16 16 17 18 18 6 7 7 10 19 19 20 28 28 22 29 29 23 30 30 31 32 33 32 33 33 21 34 34 20 35 35 24 36 36 24 37 37 22 23 23 106.6506 123.5611 118.1338 115.5789 125.2063 119.6057 114.67 124.1419 117.9542 117.9037 110.5034 111.9229 105.8883 111.3043 109.6137 107.3969 117.5896 119.2698 123.1205 119.417 113.1151 127.4668 115.1918 109.2347 135.5334 119.2723 121.1447 119.3913 125.4725 121.1106 113.3825 122.6132 119.3026 118.0782 107.3006 125.9492 126.7497 120.7011 119.7871 119.4743 120.629 119.5523 119.8136 110.868 112.2146 108.3206 107.7379 108.2665 109.3549 106.9647 126.8556 126.1797 109.8489 115.757 134.3937 118.4744 121.8988 119.6267 118.7074 121.8165 119.4738 118.9319 118.9849 122.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 21 21 12 12 14 14 14 26 26 26 9 9 26 26 14 14 27 27 11 11 27 27 4 4 5 5 6 6 12 12 25 25 6 6 10 10 25 25 9 9 15 15 9 9 11 11 7 7 10 10 1 1 9 9 11 11 18 18 11 11 17 17 3 3 3 10 10 10 12 12 28 28 13 13 29 29 13 13 30 30 16 16 34 34 17 17 36 36 18 18 37 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 12 12 21 21 9 9 9 9 9 9 14 14 14 14 11 11 11 11 14 14 14 14 24 24 24 24 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 9 16 20 35 10 12 25 10 12 25 2 7 2 7 10 13 10 13 2 6 2 6 22 23 22 23 11 15 11 15 11 15 1 16 1 16 1 16 7 13 7 13 3 19 3 19 17 18 17 18 20 28 20 28 22 29 22 29 23 30 23 30 31 32 33 31 32 33 21 34 21 34 24 36 24 36 24 37 24 37 1 35 1 35 8 23 8 23 8 22 8 -177.9068 0.1519 -0.2219 179.9852 -36.576 88.0788 -155.1998 162.9857 -72.3594 44.362 -164.0936 18.0296 -3.2014 178.9219 -13.9462 165.691 174.7662 -5.5966 -168.7667 9.2137 2.9003 -179.1193 -0.3753 179.5668 179.4655 -0.5925 29.7714 -148.6506 -95.2357 86.3423 146.1014 -32.3206 75.0451 -102.3379 -160.7463 21.8707 -40.7623 141.8546 -7.7783 172.6421 170.5781 -9.0015 179.7229 0.6257 1.3929 -177.7044 -51.7442 123.1936 127.8577 -57.2046 -0.0296 179.7307 177.4624 -2.7773 176.1424 -6.0965 1.1148 178.8759 -175.0706 5.7533 -0.1388 -179.3149 -109.7266 129.7506 8.9314 69.4014 -51.1214 -171.9406 -0.1064 179.8376 -179.8642 0.0798 -1.3554 178.6888 -179.1234 0.9208 -0.5518 -179.987 178.6222 -0.8131 0.204 179.9429 -179.7405 -0.0016 -179.4077 0.6521 0.5491 -179.3911 -179.6439 0.2963 -0.1951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1882999999998 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3.837215 4.311045 2.273994 3.329690 6.321438 5.072043 6.174880 3.971517 4.679943 4.260586 0.000000 7.244704 4.391147 4.349013 4.838342 5.771532 4.631347 2.810212 4.658926 4.905386 3.856988 2.722015 5.995164 2.182918 3.850813 4.535150 6.345958 1.095538 3.445371 5.947601 7.758184 8.188049 2.168687 3.927769 3.416338 5.538425 5.500674 2.568370 5.851737 0.000000 5.849279 6.102918 2.741246 5.774139 4.837738 5.209290 3.830688 4.660385 4.366572 3.102998 2.754424 4.472824 2.177501 5.039311 3.107342 3.982367 3.441779 1.093181 4.381289 5.270161 6.214035 3.929931 2.166113 3.418510 5.116995 6.193302 4.097915 3.053121 4.347175 0.000000 4.354435 6.385820 3.092569 9.532135 9.283795 4.172224 5.189921 8.780647 3.031724 2.951832 4.248715 3.845820 5.131300 5.226131 2.184793 4.780651 6.033694 5.582370 1.107481 5.695930 5.456150 7.140246 6.765904 7.441753 2.285374 4.586544 6.152224 5.082429 6.075720 5.256632 0.000000 3.369351 6.472114 3.215064 9.704333 9.095225 4.238889 5.146258 8.775141 2.784690 2.843200 4.193237 2.850011 5.104848 5.265776 2.199993 3.449065 6.305183 5.226044 1.105280 4.204993 4.142309 7.378806 6.476528 7.431361 2.401050 4.706747 6.101372 3.803406 6.563254 4.584079 1.787182 0.000000 5.143036 7.507056 2.504780 9.134330 8.521418 5.392960 5.881598 8.242327 4.034394 3.484989 4.668618 4.460743 5.161013 6.264983 2.146892 4.936856 6.201402 5.154465 1.100456 5.836036 5.919167 7.066938 6.169886 7.035447 3.629902 5.975649 6.753262 4.991251 6.536692 4.655680 1.789277 1.799685 0.000000 3.333946 6.727537 6.753807 11.164757 10.169142 5.569865 6.015938 10.092686 4.823169 5.386740 5.878661 3.336378 6.759443 5.998903 5.931636 2.275086 8.080056 6.534605 5.963069 1.088056 2.207800 9.047801 7.677981 8.847101 5.381520 5.845966 6.580985 2.752879 8.489666 5.653604 6.636816 5.045896 6.581829 0.000000 2.118700 6.599357 7.478565 12.738820 12.068978 5.109326 6.570636 11.783038 4.566815 5.757063 6.588506 3.267741 7.854767 5.988340 6.341959 3.355793 9.074709 8.041970 5.903366 2.279500 1.086311 10.284238 9.370854 10.391936 4.661128 4.910923 7.345721 4.392266 9.193872 7.288315 6.152921 4.891989 6.675276 2.787436 0.000000 9.394736 6.686363 5.495008 2.428869 3.972490 7.055681 5.001772 2.690819 7.131871 5.849978 4.706758 8.043501 3.460013 6.223204 6.159621 8.099524 2.192167 3.929343 7.637231 9.514358 10.179381 1.092841 3.450518 2.168948 7.788995 7.970768 4.511653 7.357406 2.525366 5.022317 7.942545 8.327235 7.955783 10.073216 11.236750 0.000000 8.365048 7.901081 4.356436 3.975141 2.429889 7.442184 5.627239 2.693090 6.772972 5.386558 4.722264 6.981987 3.454029 7.009706 5.213197 6.415277 3.924608 2.186815 6.509191 7.619610 8.669030 3.448604 1.092628 2.170717 7.499469 8.457541 5.510738 5.401103 5.019998 2.523557 7.350440 6.890316 6.521983 7.828881 9.737303 4.333785 0.000000 0.4526740 0.1215175 0.1122589 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12234 LenP2D= 39046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1155.78217179538 -1155.83290114743 -0.050729352056 -1153.53298964304 2.299911504393 -1156.06958008316 -2.536590440124 -1156.21434080785 -0.144760724688 -1155.97556434097 0.238776466877 -1156.28863695442 -0.313072613449 -1156.32090932700 -0.032272372581 -1156.32374586133 -0.002836534328 -1156.32434514001 -0.000599278679 -1156.32437124661 -0.000026106602 -1156.32441785868 -0.000046612063 -1156.32435799868 0.000059859993 -1156.32442491993 -0.000066921252 -1156.32442765153 -0.000002731596 -1156.32442840978 -0.000000758252 -1156.32442846020 -0.000000050421 -1156.32442847850 -0.000000018299 -1156.32442848015 -0.000000001652 -1156.32442848031 -0.000000000155 -1156.32442848041 -0.000000000097 -1156.32442848 21 1.152428876954e+03 -6.660627432228e+03 2.372181697205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45696692e+00 3.24598862e-01 4.79562907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001150606 -0.000811591 -0.004351692 -0.015823782 -0.062770184 -0.020302075 0.049305712 0.046652076 -0.039592861 0.061050956 -0.049122079 0.056824901 0.023061305 0.065633279 -0.067742073 0.018081624 0.005430491 -0.005588714 -0.012888159 0.007463844 0.008774734 -0.070049803 -0.013972573 0.009381498 -0.010197592 -0.011986829 0.014201942 -0.004880548 0.006406381 0.005516094 0.010210284 -0.013871510 -0.010446633 0.002173466 -0.000601243 0.019666864 -0.013631091 -0.000298840 0.001754784 0.015309031 0.044975250 0.019009417 -0.038903587 -0.040970476 0.033636712 -0.004405650 0.004126966 -0.004853403 -0.002368945 -0.006538275 0.002425273 -0.002471307 0.008757969 -0.009645816 -0.007950436 0.014227005 0.013074170 0.003988731 -0.003462293 -0.004309921 -0.003842414 0.003147965 0.007518641 0.014299892 -0.004893083 0.005786653 0.005289804 0.008323114 -0.009798263 -0.007306448 -0.002103426 0.002347615 0.001187948 0.002987093 -0.015303928 0.004392800 -0.003132366 -0.000306547 -0.004658330 0.000888253 0.001122823 0.006281166 -0.005415720 -0.005658651 -0.001104737 -0.001363320 0.001606466 0.003954731 -0.004640765 0.001021712 -0.000799724 -0.005552663 0.003357044 -0.002224779 -0.001723186 0.000066970 0.002704432 0.000021417 -0.003080581 -0.005428672 0.004776183 -0.007309697 -0.011414184 0.009799687 0.000825793 -0.000334580 0.001650326 -0.001416971 0.000543493 -0.002036878 0.001787721 0.070049803 0.020395662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1156.35761896516 -1156.35763539068 -0.000016425516 -1156.35763491489 0.000000475784 -1156.35763548563 -0.000000570738 -1156.35763550348 -0.000000017847 -1156.35763552390 -0.000000020420 -1156.35763553073 -0.000000006828 -1156.35763553095 -0.000000000221 -1156.35763553097 -0.000000000021 -1156.35763553096 0.000000000005 -1156.35763553 10 1.151151030156e+03 -6.619202691061e+03 2.352147646048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.851056 -18.805524 -18.805328 -18.757933 -18.756725 -14.216008 -14.072572 -14.052340 -10.054095 -10.003474 -10.002325 -9.996013 -9.986247 -9.981235 -9.975359 -9.965694 -9.949577 -9.948848 -9.946975 -9.946350 -9.945142 -9.932744 -9.931326 -9.909678 -1.114492 -1.038044 -0.991321 -0.959324 -0.952653 -0.910241 -0.871025 -0.828879 -0.775364 -0.757193 -0.749224 -0.719433 -0.713085 -0.691516 -0.667568 -0.647698 -0.621007 -0.591323 -0.580364 -0.565043 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85927 0.95777 0.89271 1.04919 1.19710 1.17171 0.21918 0.42318 0.33694 1.13253 0.85919 0.97508 0.85127 1.24978 1.02361 1.10444 0.42668 0.23206 0.39578 1.13254 0.85913 0.97511 0.87546 1.06971 1.21574 1.07913 0.23193 0.39890 0.38702 1.13277 0.85882 0.99175 0.93088 1.15748 1.03542 1.09184 0.33856 0.29831 0.36924 1.13277 0.85882 0.99193 0.93080 1.33945 0.95849 0.98654 0.43615 0.25600 0.31275 1.15914 0.83117 0.82210 0.72040 1.02924 0.94305 1.14486 0.25861 0.06473 0.37567 1.15914 0.83109 0.82420 0.75618 1.01532 1.00157 1.10822 0.22267 0.15829 0.36590 1.15967 0.83046 0.89515 0.64504 1.00073 0.94753 0.95950 0.17402 0.12025 0.24087 1.17429 0.81398 0.71854 0.73831 0.91260 0.76939 0.93817 0.09340 -0.00754 0.17578 1.17426 0.81396 0.73490 0.46917 0.86228 0.88795 0.87098 -0.18158 0.06029 0.17807 1.17441 0.81379 0.76291 0.39984 0.92173 0.83081 0.80068 -0.11398 0.01889 0.15802 1.17447 0.81393 0.76846 0.34073 0.71117 0.88264 0.92491 -0.05764 0.17765 -0.07637 1.17436 0.81381 0.75587 0.46934 0.89183 0.89562 0.80902 -0.13507 -0.10964 0.08790 1.17445 0.81438 0.79061 0.13748 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0.50944 0.23187 0.50962 0.22590 0.50592 0.20391 0.50606 0.20502 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.239437 -0.250419 -0.224672 -0.205063 -0.203699 -0.348970 -0.442573 0.026776 -0.326904 0.129721 0.232886 0.340054 0.346971 0.126533 0.077625 -0.371335 -0.394049 -0.321774 -0.802433 -0.260456 -0.164951 -0.359036 -0.362720 0.383295 0.276653 0.342852 0.352412 0.259494 0.268513 0.257811 0.240989 0.249467 0.264185 0.258690 0.264481 0.290171 0.288913 0.00000 -2.72679633e+00 5.77356828e-01 9.81781586e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9308 1.4675 0.2495 7.0889 -164.5898 -151.0694 -132.6650 -17.9741 4.8914 -6.0955 -15.1484 -1.6280 16.7765 -17.9741 4.8914 -6.0955 -424.3309 98.4436 -17.9848 21.5665 24.7103 45.6145 -53.5443 14.4478 -8.2548 12.1895 -10654.4973 -2274.1056 -1174.2278 12.2162 918.5227 -45.0326 -4.0842 361.3001 -10.1091 -1909.7953 -1731.1227 -495.0776 -61.9054 117.2889 -13.0432 0 -1156.3576355 4.544E-9 1.498E-5 -11.2624706,-1.21041,12.4728806,-13.3633185,3.6366106,-4.5318463 C01 [X(C16H13N3O5)] -2.7267963 0.5773568 0.0981782 @ 0.000001679 0.000052838 0.000022958 0.000006591 0.000035702 0.000016678 -0.000025406 -0.000016496 -0.000002919 0.000002946 0.000005106 -0.000000546 0.000003005 -0.000003740 0.000002124 -0.000011378 -0.000002660 0.000004257 0.000004250 0.000005608 -0.000010169 0.000009682 -0.000003148 -0.000012797 0.000008143 0.000018694 -0.000016277 -0.000000553 0.000005708 -0.000011373 -0.000019404 -0.000026048 0.000014192 0.000012880 -0.000016623 0.000000468 0.000010558 0.000001184 -0.000004718 -0.000001415 -0.000033493 -0.000015299 0.000023569 0.000035308 0.000033706 0.000001985 -0.000023357 0.000003985 -0.000007315 0.000009200 -0.000007368 0.000003509 -0.000015783 0.000004860 0.000004137 0.000007796 -0.000022892 -0.000013177 0.000037265 0.000020407 -0.000002513 -0.000053251 -0.000037358 0.000018904 0.000003899 -0.000005539 0.000014847 0.000005742 -0.000005194 -0.000044782 -0.000006078 0.000013693 -0.000009978 -0.000004854 0.000005917 0.000003367 -0.000003818 0.000003434 0.000003758 0.000001148 0.000000806 -0.000005170 -0.000007686 -0.000003372 -0.000000619 0.000000908 0.000002815 -0.000002803 0.000002143 -0.000001848 0.000009871 -0.000000602 -0.000000894 0.000003342 -0.000005478 0.000001028 -0.000006096 -0.000001946 -0.000001434 0.000004507 0.000003522 0.000006971 0.000004345 -0.000005600 0.000002051 -0.000002319 0.000001651 0.000000998 -0.000002946 -0.000002762 -0.000001353 314.1882999999998 AuxInfo=1/0/N:19,20,16,17,18,22,23,21,15,13,24,12,10,11,9,14,7,6,8,3,2,4,5,1/E:(4,5)(6,7)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NNNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7s10;s1s9;s11;s2s6s7;s3s10;s12;s13;s13;s15;s16;s1s20;s17;s18;s8s22s23;s9;s6;s7;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000296182 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1882999999998 0 1 AuxInfo=1/0/N:19,20,16,17,18,22,23,21,15,13,24,12,10,11,9,14,7,6,8,3,2,4,5,1/E:(4,5)(6,7)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NNNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7s10;s1s9;s11;s2s6s7;s3s10;s12;s13;s13;s15;s16;s1s20;s17;s18;s8s22s23;s9;s6;s7;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24980.inp" -scrdir="/scratch/" chk=000296182-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 000296182 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000040 0.090429 0.021139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.120077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.5463879685 266 628 266 85 85 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1882999999998 AuxInfo=1/0/N:19,20,16,17,18,22,23,21,15,13,24,12,10,11,9,14,7,6,8,3,2,4,5,1/E:(4,5)(6,7)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NNNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7s10;s1s9;s11;s2s6s7;s3s10;s12;s13;s13;s15;s16;s1s20;s17;s18;s8s22s23;s9;s6;s7;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.979444 0.000000 5.693112 6.394709 0.000000 11.053808 8.835022 6.668365 0.000000 10.607990 9.343560 6.215245 2.281972 0.000000 3.127964 2.348637 4.845324 9.101786 9.260943 0.000000 4.745833 2.337846 4.319701 6.966685 7.210089 2.340212 0.000000 10.181103 8.454474 5.804669 1.291546 1.291248 8.508229 6.406016 0.000000 2.474461 3.697525 3.783754 8.950119 8.801996 1.490239 2.796248 8.199676 0.000000 3.778210 4.175790 2.420731 7.544347 7.361236 2.482629 2.409725 6.766092 1.531094 0.000000 4.691085 3.632883 2.931979 6.487181 6.492010 2.784826 1.400107 5.783752 2.500061 1.390632 0.000000 1.416799 4.357921 4.500469 9.646402 9.199399 2.489017 3.571461 8.764669 1.513381 2.513622 3.354066 0.000000 6.054471 4.716265 2.871182 5.028487 5.025326 4.256266 2.416944 4.290847 3.937455 2.588712 1.495691 4.664134 0.000000 4.169000 1.262254 5.180754 8.308998 8.629193 1.379220 1.420868 7.804282 2.528948 2.916978 2.504596 3.335180 3.769787 0.000000 4.484399 5.626398 1.272400 7.591203 7.212015 3.799555 3.791528 6.746071 2.602248 1.484757 2.528780 3.363189 3.118084 4.374078 0.000000 2.284852 4.999180 4.750225 9.431867 8.720075 3.575154 3.942300 8.443991 2.683853 3.124332 3.669886 1.385570 4.695726 4.040218 3.845226 0.000000 7.205795 4.929399 3.831377 4.181321 4.801364 4.949786 2.953912 3.778294 4.948604 3.694894 2.516674 5.862737 1.420735 4.235874 4.211855 6.006558 0.000000 6.453373 5.871210 2.870824 4.804420 4.178696 5.266345 3.545985 3.779114 4.657132 3.271527 2.539509 5.040601 1.419696 4.892202 3.403461 4.726226 2.452306 0.000000 4.199550 6.471249 2.421583 9.037071 8.564333 4.309872 4.983950 8.176435 2.953392 2.585029 3.886904 3.487714 4.641204 5.240055 1.529669 4.146396 5.713591 4.849142 0.000000 2.283783 5.907563 6.051415 10.786479 9.959348 4.559427 5.237618 9.765883 3.789438 4.496166 5.099921 2.283558 6.132852 5.116064 5.112134 1.449301 7.437148 6.087866 5.111325 0.000000 1.407210 5.868366 6.497095 11.654846 10.990588 4.322210 5.595566 10.696802 3.668152 4.758049 5.552271 2.264974 6.786361 5.146566 5.388527 2.276827 8.025283 6.957301 5.110711 1.383302 0.000000 8.482593 6.202313 4.579885 2.773476 3.649205 6.348338 4.275679 2.493109 6.281428 4.945246 3.816671 7.104847 2.458949 5.591981 5.238233 7.093377 1.408666 2.836904 6.742340 8.507295 9.215709 0.000000 7.842415 6.968679 3.815315 3.654109 2.775514 6.593520 4.697298 2.497204 6.048718 4.633173 3.826085 6.431641 2.453031 6.098498 4.612594 6.030572 2.832365 1.403900 6.027000 7.338576 8.287331 2.470223 0.000000 8.735803 7.089818 4.553318 2.381092 2.380216 7.031552 4.968761 1.484558 6.721099 5.300673 4.299494 7.321656 2.806291 6.370062 5.382433 7.078225 2.421716 2.423987 6.857354 8.439809 9.306417 1.409602 1.413602 0.000000 2.587196 4.425725 3.967131 9.635374 9.515074 2.083640 3.748250 8.908563 1.104374 2.167738 3.348301 2.123533 4.709327 3.345704 2.717995 3.418185 5.651787 5.424236 2.538830 4.316050 3.917300 6.976691 6.790990 7.444199 0.000000 3.076223 2.555759 5.728354 10.072984 10.278304 1.022005 3.261897 9.510945 2.168322 3.410715 3.805895 2.907526 5.272342 2.040568 4.615035 4.092849 5.907568 6.284724 4.877769 4.818496 4.304777 7.311026 7.614778 8.037920 2.396861 0.000000 5.633930 2.504968 4.962626 6.459305 6.850107 3.248802 1.022549 5.992580 3.809990 3.331958 2.102495 4.468389 2.541797 2.068172 4.622823 4.654226 2.722542 3.632250 5.911235 5.908320 6.374688 3.885001 4.560913 4.641919 4.769829 4.081926 0.000000 3.335692 5.143159 4.348518 8.521755 7.708834 3.977673 3.689037 7.491903 3.109855 3.026376 3.276758 2.207596 4.015916 4.157319 3.691110 1.087980 5.362363 3.837215 4.311045 2.273995 3.329691 6.321438 5.072043 6.174880 3.971518 4.679943 4.260586 0.000000 7.244704 4.391147 4.349013 4.838342 5.771532 4.631347 2.810213 4.658926 4.905386 3.856988 2.722015 5.995164 2.182918 3.850813 4.535150 6.345958 1.095538 3.445371 5.947601 7.758184 8.188050 2.168687 3.927770 3.416338 5.538425 5.500674 2.568370 5.851737 0.000000 5.849278 6.102917 2.741246 5.774139 4.837738 5.209289 3.830687 4.660386 4.366572 3.102998 2.754424 4.472823 2.177501 5.039310 3.107341 3.982367 3.441778 1.093181 4.381288 5.270160 6.214035 3.929932 2.166113 3.418510 5.116995 6.193301 4.097914 3.053120 4.347175 0.000000 4.354434 6.385820 3.092569 9.532135 9.283795 4.172224 5.189921 8.780647 3.031723 2.951832 4.248715 3.845820 5.131299 5.226131 2.184793 4.780651 6.033694 5.582370 1.107481 5.695930 5.456150 7.140246 6.765903 7.441753 2.285374 4.586544 6.152224 5.082429 6.075720 5.256631 0.000000 3.369351 6.472113 3.215064 9.704333 9.095225 4.238889 5.146257 8.775141 2.784690 2.843200 4.193237 2.850011 5.104847 5.265776 2.199993 3.449065 6.305183 5.226045 1.105279 4.204993 4.142309 7.378806 6.476528 7.431362 2.401050 4.706746 6.101371 3.803406 6.563254 4.584079 1.787182 0.000000 5.143035 7.507055 2.504780 9.134330 8.521418 5.392959 5.881597 8.242327 4.034393 3.484988 4.668618 4.460742 5.161013 6.264983 2.146892 4.936856 6.201402 5.154465 1.100456 5.836036 5.919167 7.066938 6.169886 7.035447 3.629902 5.975648 6.753261 4.991250 6.536692 4.655679 1.789276 1.799684 0.000000 3.333946 6.727537 6.753808 11.164757 10.169142 5.569866 6.015939 10.092687 4.823170 5.386740 5.878661 3.336378 6.759443 5.998903 5.931637 2.275086 8.080056 6.534606 5.963069 1.088056 2.207800 9.047802 7.677982 8.847101 5.381520 5.845965 6.580985 2.752880 8.489666 5.653604 6.636816 5.045897 6.581829 0.000000 2.118700 6.599357 7.478565 12.738820 12.068978 5.109326 6.570636 11.783038 4.566816 5.757062 6.588506 3.267741 7.854766 5.988340 6.341959 3.355792 9.074708 8.041970 5.903365 2.279500 1.086310 10.284238 9.370854 10.391937 4.661128 4.910922 7.345720 4.392266 9.193872 7.288314 6.152921 4.891988 6.675275 2.787436 0.000000 9.394736 6.686364 5.495009 2.428869 3.972490 7.055681 5.001772 2.690819 7.131871 5.849979 4.706758 8.043501 3.460013 6.223204 6.159621 8.099524 2.192167 3.929343 7.637232 9.514358 10.179382 1.092841 3.450518 2.168948 7.788995 7.970769 4.511654 7.357406 2.525367 5.022317 7.942546 8.327235 7.955783 10.073217 11.236750 0.000000 8.365048 7.901081 4.356436 3.975141 2.429889 7.442185 5.627239 2.693090 6.772972 5.386559 4.722265 6.981987 3.454029 7.009706 5.213197 6.415278 3.924608 2.186815 6.509191 7.619610 8.669030 3.448604 1.092628 2.170717 7.499470 8.457541 5.510738 5.401103 5.019998 2.523558 7.350440 6.890316 6.521983 7.828882 9.737304 4.333785 0.000000 C16H13N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1882999999998 AuxInfo=1/0/N:19,20,16,17,18,22,23,21,15,13,24,12,10,11,9,14,7,6,8,3,2,4,5,1/E:(4,5)(6,7)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1,21.1,22.1,23.1/rA:37OO1O1O1O1NNNCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s9;s7s10;s1s9;s11;s2s6s7;s3s10;s12;s13;s13;s15;s16;s1s20;s17;s18;s8s22s23;s9;s6;s7;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4526740 0.1215175 0.1122589 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= 14535 NPrTT= 76009 LenC2= 12234 LenP2D= 39046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1155.78488272593 -1155.83740693742 -0.052524211498 -1153.72506059114 2.112346346285 -1155.99299260914 -2.267932018005 -1156.22641447542 -0.233421866277 -1155.90916540074 0.317249074686 -1156.20145785325 -0.292292452518 -1156.28620848122 -0.084750627967 -1156.34783581169 -0.061627330466 -1156.35442132249 -0.006585510798 -1156.35705294321 -0.002631620727 -1156.35749693518 -0.000443991967 -1156.35757560842 -0.000078673240 -1156.35760495426 -0.000029345840 -1156.35761185956 -0.000006905304 -1156.35764230690 -0.000030447342 -1156.35763632182 0.000005985082 -1156.35764297935 -0.000006657523 -1156.35764291661 0.000000062731 -1156.35764321859 -0.000000301975 -1156.35764325766 -0.000000039067 -1156.35764326035 -0.000000002697 -1156.35764326041 -0.000000000057 -1156.35764326048 -0.000000000074 -1156.35764326052 -0.000000000032 -1156.35764326 25 1.151150957476e+03 -6.619202402267e+03 2.352147413562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061411. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 8.72D+02 1.38D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 5.69D+02 4.86D+00. 111 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.37D+00 8.72D-02. 111 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.22D-03 4.09D-03. 102 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.54D-07 4.30D-05. 27 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.96D-11 6.30D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 4.18D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 576 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.959 -5.633 206.723 12.266 9.983 151.337 580.756 -13.225 502.038 44.509 39.271 309.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4139S 2018-04-17T20:30:46.000+02:00 -18.85106 -18.80553 -18.80533 -18.75793 -18.75673 -14.21601 -14.07257 -14.05234 -10.05409 -10.00347 -10.00232 -9.99601 -9.98626 -9.98123 -9.97535 -9.96569 -9.94958 -9.94886 -9.94698 -9.94636 -9.94514 -9.93274 -9.93133 -9.90968 -1.11449 -1.03804 -0.99132 -0.95933 -0.95265 -0.91024 -0.87103 -0.82888 -0.77537 -0.75720 -0.74922 -0.71944 -0.71308 -0.69152 -0.66757 -0.64770 -0.62101 -0.59133 -0.58036 -0.56504 -0.55386 -0.53524 -0.51546 -0.51197 -0.50218 -0.48295 -0.48061 -0.47387 -0.47324 -0.46336 -0.44244 -0.43259 -0.43123 -0.42169 -0.41539 -0.41144 -0.41063 -0.40486 -0.40122 -0.38876 -0.38011 -0.37366 -0.37317 -0.36679 -0.35957 -0.34688 -0.34509 -0.34201 -0.33495 -0.31325 -0.27516 -0.27370 -0.27226 -0.26513 -0.26168 -0.25228 -0.24340 -0.23821 -0.22940 -0.22115 -0.20775 -0.14727 -0.11135 -0.07509 -0.06222 -0.05598 -0.02542 -0.00043 0.01028 0.03331 0.04396 0.05329 0.05850 0.06368 0.07106 0.07666 0.09222 0.09509 0.10453 0.10676 0.11662 0.11740 0.12282 0.13299 0.13411 0.13791 0.14045 0.15028 0.15219 0.15911 0.16307 0.17719 0.17833 0.17964 0.18381 0.18831 0.19894 0.20538 0.21432 0.22933 0.23206 0.23561 0.25061 0.25230 0.26348 0.26605 0.27220 0.28179 0.28926 0.29383 0.29661 0.30362 0.30879 0.31413 0.31430 0.32221 0.32444 0.33027 0.33330 0.33932 0.33936 0.34799 0.34998 0.36096 0.36825 0.37116 0.37715 0.38199 0.38829 0.39136 0.39680 0.40893 0.41710 0.41997 0.42587 0.43120 0.44410 0.44979 0.45624 0.46557 0.47137 0.47653 0.48402 0.49797 0.51547 0.52451 0.52961 0.53277 0.53793 0.54308 0.55686 0.56445 0.57343 0.58777 0.60184 0.60923 0.61728 0.62771 0.63376 0.64147 0.65750 0.66980 0.67544 0.69264 0.70218 0.71234 0.71842 0.73041 0.74365 0.77153 0.77491 0.78366 0.79807 0.81638 0.82296 0.83000 0.83833 0.85213 0.86253 0.87141 0.87718 0.88956 0.89455 0.90037 0.91128 0.92125 0.94977 0.95676 0.98361 1.01212 1.02223 1.03215 1.04777 1.06985 1.08220 1.08798 1.10661 1.11686 1.12549 1.14158 1.16777 1.17441 1.18370 1.20556 1.23654 1.24117 1.33210 1.36018 1.37076 1.40412 1.43962 1.45818 1.47853 1.54133 1.63763 1.70544 1.72745 1.74404 22.24964 22.37956 22.38340 22.43597 22.45003 22.53593 22.53977 22.56186 22.57657 22.60903 22.62264 22.64433 22.68118 22.69907 22.71998 22.74481 31.33786 31.45808 31.47481 41.44386 41.48585 41.52331 41.54525 41.55860 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.239413 -0.250426 -0.224695 -0.205049 -0.203682 -0.348886 -0.442537 0.026806 -0.327254 0.129860 0.232928 0.340031 0.346912 0.126509 0.077670 -0.371346 -0.394109 -0.321679 -0.802353 -0.260405 -0.164952 -0.359089 -0.362615 0.383203 0.276696 0.342855 0.352412 0.259479 0.268493 0.257835 0.240969 0.249448 0.264166 0.258672 0.264478 0.290178 0.288891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N N C C C C C C C C C C C C C C C C -0.239413 -0.250426 -0.224695 -0.205049 -0.203682 -0.006031 -0.090125 0.026806 -0.050558 0.129860 0.232928 0.340031 0.346912 0.126509 0.077670 -0.111867 -0.125616 -0.063844 -0.047771 -0.001733 0.099525 -0.068911 -0.073724 0.383203 0.00000 2.74046079e+00 -4.94099181e-01 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