Gaussian 09 GINC-KIMIK2023 CBGUSER 000189490 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:13,5,6,10,8,11,14,16,15,12,7,4,3,9,2,1/E:(2,3)/CRV:7.3,8.2,9.3,14.3,16.1/rA:41O1NCCCCCCC3CCCCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;;;s1s2s7;s8;s8;s7;s10;s11;s12;s14s15;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12349.inp" -scrdir="/scratch/" chk=000189490.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 000189490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 9 4 9 26 4 5 6 17 18 19 20 21 22 23 24 25 9 12 27 28 10 11 29 30 13 31 32 14 33 34 15 35 36 37 38 39 16 40 16 41 1.2222 1.4813 1.3961 1.0156 1.5479 1.5317 1.5303 1.1221 1.1194 1.1128 1.0961 1.0945 1.104 1.0957 1.0983 1.0945 1.5198 1.5303 1.1085 1.1139 1.5349 1.5348 1.1071 1.1075 1.5268 1.1079 1.1078 1.5005 1.1101 1.1181 1.5021 1.1134 1.1108 1.0959 1.0961 1.0961 1.3046 1.0934 1.3052 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 9 4 4 4 5 5 6 2 2 2 3 3 18 3 3 3 20 20 21 3 3 3 23 23 24 9 9 9 12 12 27 10 10 10 11 11 29 1 1 2 8 8 8 13 13 31 8 8 8 14 14 33 7 7 7 15 15 35 10 10 10 37 37 38 11 11 16 12 12 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 26 26 5 6 17 6 17 17 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 27 28 27 28 28 11 29 30 29 30 30 2 7 7 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 16 40 40 16 41 41 119.9709 116.1837 120.8648 111.8336 111.4768 106.1158 111.2553 107.8117 108.0721 114.2682 108.5987 107.8365 109.2085 109.9971 106.6466 110.8676 111.9236 112.0351 107.3929 106.7649 107.588 111.975 111.1791 111.4177 106.7909 107.5205 107.7163 113.6195 109.8292 107.1439 111.2814 109.4722 105.0582 111.367 109.8911 109.9637 110.0546 109.7609 105.6467 121.3163 122.0977 116.3962 111.6192 109.9267 109.9037 109.6903 109.6927 105.8448 111.2235 110.2927 109.8833 109.0709 110.748 105.4655 112.9867 109.0513 109.9892 108.2468 111.0998 105.1316 111.1868 111.6725 111.6631 107.3802 107.3552 107.3455 123.2146 115.7659 121.0196 122.9754 116.0072 120.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 14 14 16 16 15 15 3 3 -1 -2 180.3843 estimate D2E/DX2|estimate D2E/DX2 180.0484 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 26 26 26 4 4 26 26 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 12 12 27 27 28 28 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 8 8 33 33 34 34 7 7 35 35 36 36 11 11 40 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 4 4 4 4 4 4 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 3 18 19 3 18 19 1 7 1 7 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 15 35 36 15 35 36 15 35 36 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 37 38 39 37 38 39 37 38 39 16 40 16 40 16 40 16 41 16 41 16 41 12 41 12 41 108.2724 -13.9022 -129.1031 -52.3716 -174.5462 70.2529 6.9433 -177.9624 166.6702 -18.2355 69.8449 -168.3146 -51.5961 -55.4168 66.4238 -176.8577 -172.8474 -51.0069 65.7116 165.4461 45.5602 -75.3899 -69.17 170.9441 49.994 49.1627 -70.7232 168.3267 68.6576 -50.7108 -170.8786 -56.9251 -176.2934 63.5388 -175.1009 65.5308 -54.6371 -119.3216 65.6258 115.3129 -59.7398 1.7189 -173.3338 -84.6471 154.9342 40.1323 39.9399 -80.4787 164.7193 155.6265 35.2078 -79.5941 -179.8416 -57.8912 58.2209 57.9404 179.8908 -63.9971 -57.9457 64.0047 -179.8833 178.9889 -59.8595 55.9931 -58.8875 62.264 178.1167 56.9757 178.1272 -66.0201 179.9625 60.044 -60.1571 57.8759 -62.0426 177.7563 -57.9784 -177.8969 61.902 -121.7701 58.2598 116.3654 -63.6047 0.7279 -179.2422 142.8345 -39.1828 -96.2886 81.6941 18.6613 -163.3561 -91.0626 91.2917 88.9406 -88.7052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53061 LenC2= 9723 LenP2D= 31025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.53D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00266 0.00272 0.00305 0.00325 0.00386 0.00402 0.00404 0.00498 0.00608 0.00647 0.01286 0.01400 0.01798 0.02031 0.02506 0.03115 0.03320 0.03492 0.03508 0.03717 0.04059 0.04120 0.04256 0.04752 0.04787 0.04818 0.04926 0.05108 0.05244 0.05402 0.05417 0.05445 0.05481 0.05497 0.05551 0.05558 0.05603 0.05897 0.07987 0.08282 0.08383 0.09439 0.09641 0.09736 0.10202 0.12170 0.12260 0.12610 0.13007 0.13217 0.14370 0.15010 0.15602 0.15960 0.15985 0.16001 0.16004 0.16009 0.16015 0.16050 0.16076 0.16088 0.16160 0.16622 0.17240 0.19121 0.21310 0.21880 0.21928 0.22135 0.22274 0.22650 0.23069 0.24046 0.26092 0.27861 0.28960 0.29071 0.29161 0.29501 0.29606 0.29874 0.30630 0.31359 0.31744 0.31962 0.32143 0.32247 0.32345 0.32447 0.32593 0.32670 0.32807 0.32829 0.32845 0.32876 0.32911 0.33358 0.33475 0.33870 0.34108 0.34119 0.34125 0.34153 0.34212 0.34270 0.34323 0.34429 0.34475 0.35557 0.44820 0.48255 0.55700 0.65814 0.70379 0.85682 RFO step: Lambda=-3.37790553D-08. 1 2 3 0.00115709 0.00000214 0.00000000 0.00000045 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.40227 2.78403 2.61608 1.93585 2.93924 2.92318 2.92050 2.10007 2.08726 2.09456 2.08926 2.09264 2.09254 2.08975 2.08696 2.08988 2.90800 2.93172 2.09610 2.08734 2.92109 2.93061 2.09703 2.09442 2.91739 2.09611 2.09630 2.87855 2.09914 2.08992 2.88966 2.09659 2.08871 2.08890 2.09050 2.09068 2.51714 2.08381 2.52218 2.08420 2.13216 2.08201 2.06671 1.95429 1.94648 1.84046 1.94321 1.88452 1.88975 1.99535 1.85725 1.89706 1.91066 1.90846 1.89219 1.93415 1.94683 1.93616 1.88130 1.87447 1.88828 1.93071 1.94172 1.93470 1.87464 1.88406 1.89590 2.06462 1.86987 1.84010 1.91481 1.91502 1.84644 1.96334 1.90832 1.91492 1.91003 1.90690 1.85730 2.14015 2.10411 2.03876 1.96925 1.90573 1.90522 1.91258 1.91280 1.85474 1.96509 1.89459 1.91629 1.90267 1.91952 1.86263 1.99793 1.86914 1.93288 1.87515 1.92354 1.85813 1.94501 1.93793 1.93732 1.88130 1.88116 1.87836 2.19782 2.02005 2.06523 2.19524 2.01366 2.07300 3.16165 3.13946 1.83993 -0.27132 -2.30588 -1.37578 2.79616 0.76160 -0.00950 3.11294 -3.07760 0.04484 1.12881 -3.07295 -1.00235 -1.06184 1.01959 3.09018 -3.10921 -1.02779 1.04281 3.07994 0.98374 -1.12268 -1.01080 -3.10699 1.06977 1.06141 -1.03478 -3.14120 1.14008 -0.94207 -3.05371 -1.05670 -3.13885 1.03270 -3.12578 1.07526 -1.03638 -2.75780 0.40253 1.35198 -1.77088 -0.60922 2.55111 -1.26841 2.93825 0.91904 0.88271 -1.19383 3.07015 2.90416 0.82763 -1.19158 -3.13689 -1.00565 1.01514 1.02043 -3.13151 -1.11072 -1.01035 1.12089 -3.14150 -3.09068 -0.98252 1.04759 -0.96578 1.14237 -3.11070 1.06142 -3.11361 -1.08350 -3.13937 1.04627 -1.04242 1.01643 -1.08111 3.11338 -1.01248 -3.11002 1.08446 -2.14704 0.98101 2.03262 -1.12250 -0.00393 3.12412 2.42291 -0.77415 -1.78713 1.29900 0.23057 -2.96648 -1.64458 1.56516 1.51778 -1.55566 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00004 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0.00007 0.00007 0.00008 0.00008 0.00007 0.00023 0.00024 0.00023 0.00024 0.00025 0.00024 0.00022 0.00022 0.00021 0.00008 0.00008 0.00008 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 0.00033 -0.00003 0.00034 -0.00002 0.00035 -0.00001 -0.00018 -0.00026 -0.00016 -0.00024 -0.00016 -0.00024 -0.00049 -0.00029 -0.00016 0.00004 -0.00003 0.00003 0.00006 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00006 0.00005 0.00002 -0.00009 0.00010 -0.00007 0.00002 0.00007 -0.00002 0.00013 -0.00001 -0.00005 0.00002 -0.00011 0.00001 0.00013 0.00003 -0.00008 -0.00004 -0.00001 -0.00003 0.00003 -0.00004 -0.00001 -0.00004 0.00000 0.00006 0.00006 0.00004 -0.00006 -0.00010 -0.00002 0.00009 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00006 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-0.00094 -0.00078 -0.00102 -0.00076 -0.00100 0.00013 0.00028 0.00049 0.00063 -0.00005 0.00005 0.00006 -0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00003 -0.00005 0.00000 -0.00003 0.00001 0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00008 0.00006 0.00003 -0.00015 0.00012 -0.00003 0.00004 0.00008 -0.00004 0.00015 0.00003 -0.00009 0.00005 -0.00017 0.00003 0.00015 0.00001 -0.00009 -0.00005 0.00003 -0.00005 0.00003 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00007 0.00008 -0.00015 -0.00010 -0.00001 0.00011 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00003 -0.00008 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00006 -0.00001 0.00019 -0.00009 -0.00008 -0.00010 0.00001 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00005 -0.00003 0.00019 -0.00011 -0.00010 -0.00018 0.00044 -0.00074 -0.00092 -0.00093 -0.00054 -0.00072 -0.00072 -0.00009 -0.00064 -0.00029 -0.00084 -0.00006 0.00011 0.00008 -0.00008 0.00009 0.00006 -0.00007 0.00010 0.00007 0.00017 0.00013 0.00025 0.00024 0.00020 0.00032 0.00026 0.00021 0.00033 0.00037 0.00041 0.00036 0.00046 0.00050 0.00045 0.00037 0.00041 0.00036 0.00146 0.00199 0.00146 0.00200 0.00137 0.00190 -0.00066 -0.00059 -0.00057 -0.00058 -0.00051 -0.00049 -0.00051 -0.00044 -0.00041 0.00030 0.00033 0.00032 0.00030 0.00033 0.00031 0.00030 0.00032 0.00031 0.00054 0.00052 0.00049 0.00056 0.00054 0.00051 0.00051 0.00049 0.00046 0.00037 0.00038 0.00037 0.00036 0.00036 0.00036 0.00036 0.00037 0.00036 0.00205 0.00110 0.00206 0.00111 0.00205 0.00110 -0.00087 -0.00120 -0.00094 -0.00126 -0.00092 -0.00124 -0.00036 -0.00001 0.00032 0.00067 2.40223 2.78408 2.61613 1.93582 2.93924 2.92321 2.92048 2.10005 2.08722 2.09457 2.08925 2.09267 2.09249 2.08975 2.08693 2.08990 2.90802 2.93178 2.09608 2.08733 2.92108 2.93063 2.09702 2.09443 2.91738 2.09611 2.09629 2.87852 2.09913 2.08992 2.88962 2.09659 2.08870 2.08890 2.09049 2.09069 2.51716 2.08381 2.52218 2.08425 2.13208 2.08207 2.06674 1.95413 1.94660 1.84043 1.94325 1.88460 1.88971 1.99549 1.85728 1.89697 1.91071 1.90829 1.89222 1.93430 1.94684 1.93607 1.88125 1.87450 1.88823 1.93074 1.94170 1.93469 1.87460 1.88404 1.89596 2.06469 1.86995 1.83996 1.91471 1.91501 1.84656 1.96335 1.90834 1.91496 1.91001 1.90687 1.85728 2.14019 2.10403 2.03879 1.96925 1.90573 1.90521 1.91259 1.91278 1.85473 1.96509 1.89459 1.91626 1.90264 1.91958 1.86262 1.99812 1.86905 1.93280 1.87506 1.92355 1.85819 1.94502 1.93793 1.93734 1.88130 1.88115 1.87836 2.19789 2.02001 2.06520 2.19544 2.01355 2.07290 3.16148 3.13990 1.83918 -0.27224 -2.30680 -1.37632 2.79544 0.76088 -0.00959 3.11231 -3.07789 0.04400 1.12875 -3.07283 -1.00227 -1.06192 1.01968 3.09024 -3.10928 -1.02768 1.04288 3.08011 0.98387 -1.12243 -1.01056 -3.10680 1.07008 1.06167 -1.03457 -3.14088 1.14045 -0.94166 -3.05335 -1.05624 -3.13835 1.03314 -3.12541 1.07567 -1.03602 -2.75634 0.40451 1.35345 -1.76888 -0.60785 2.55301 -1.26907 2.93765 0.91846 0.88213 -1.19434 3.06966 2.90366 0.82720 -1.19199 -3.13659 -1.00532 1.01545 1.02073 -3.13119 -1.11041 -1.01005 1.12121 -3.14120 -3.09013 -0.98200 1.04808 -0.96522 1.14291 -3.11020 1.06193 -3.11313 -1.08305 -3.13900 1.04665 -1.04205 1.01678 -1.08075 3.11373 -1.01212 -3.10965 1.08483 -2.14500 0.98211 2.03468 -1.12140 -0.00188 3.12522 2.42204 -0.77534 -1.78807 1.29774 0.22965 -2.96773 -1.64494 1.56515 1.51810 -1.55499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.005493 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270559e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 9 4 9 26 4 5 6 17 18 19 20 21 22 23 24 25 9 12 27 28 10 11 29 30 13 31 32 14 33 34 15 35 36 37 38 39 16 40 16 41 1.2712 1.4732 1.3844 1.0244 1.5554 1.5469 1.5455 1.1113 1.1045 1.1084 1.1056 1.1074 1.1073 1.1058 1.1044 1.1059 1.5388 1.5514 1.1092 1.1046 1.5458 1.5508 1.1097 1.1083 1.5438 1.1092 1.1093 1.5233 1.1108 1.1059 1.5291 1.1095 1.1053 1.1054 1.1062 1.1063 1.332 1.1027 1.3347 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 4 4 9 4 4 4 5 5 6 2 2 2 3 3 18 3 3 3 20 20 21 3 3 3 23 23 24 9 9 9 12 12 27 10 10 10 11 11 29 1 1 2 8 8 8 13 13 31 8 8 8 14 14 33 7 7 7 15 15 35 10 10 10 37 37 38 11 11 16 12 12 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 26 26 5 6 17 6 17 17 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 27 28 27 28 28 11 29 30 29 30 30 2 7 7 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 16 40 40 16 41 41 122.1637 119.2904 118.4138 111.9725 111.5252 105.4507 111.3378 107.9753 108.2747 114.3251 106.4128 108.6933 109.4725 109.3466 108.4145 110.8184 111.5451 110.9335 107.7906 107.3994 108.1906 110.6216 111.2526 110.8504 107.4092 107.9487 108.6269 118.2941 107.1355 105.4302 109.7104 109.7228 105.7935 112.4909 109.3388 109.717 109.4366 109.2574 106.4157 122.6218 120.5566 116.8125 112.8295 109.1902 109.1609 109.5825 109.5951 106.2687 112.5914 108.5518 109.7953 109.0147 109.9803 106.721 114.4731 107.0939 110.7458 107.4383 110.2108 106.4631 111.4407 111.0351 111.0005 107.7908 107.7825 107.6222 125.9261 115.7405 118.329 125.7782 115.374 118.774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 14 16 15 3 -1 181.1492 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 9 9 9 26 26 26 4 4 26 26 5 5 5 6 6 6 17 17 17 4 4 4 6 6 6 17 17 17 4 4 4 5 5 5 17 17 17 12 12 27 27 28 28 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 8 8 33 33 34 34 7 7 35 35 36 36 11 11 40 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 4 4 4 4 4 4 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 18 19 3 18 19 1 7 1 7 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 15 35 36 15 35 36 15 35 36 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 37 38 39 37 38 39 37 38 39 16 40 16 40 16 40 16 41 16 41 16 41 12 41 12 105.4201 -15.5457 -132.117 -78.8263 160.2079 43.6365 -0.5441 178.3586 -176.3334 2.5693 64.676 -176.067 -57.4305 -60.8391 58.4179 177.0544 -178.1449 -58.8878 59.7487 176.4675 56.3644 -64.3247 -57.9145 -178.0176 61.2933 60.8145 -59.2886 -179.9777 65.3217 -53.9768 -174.965 -60.5442 -179.8428 59.1691 -179.0938 61.6077 -59.3804 -158.0103 23.063 77.463 -101.4638 -34.9056 146.1677 -72.6744 168.3491 52.6569 50.5753 -68.4013 175.9065 166.3963 47.4198 -68.2724 -179.7306 -57.6195 58.1631 58.4664 -179.4224 -63.6398 -57.8887 64.2224 -179.995 -177.0828 -56.2944 60.0224 -55.3354 65.453 -178.2302 60.8148 -178.3969 -62.0801 -179.8727 59.9471 -59.7264 58.2371 -61.9432 178.3833 -58.011 -178.1912 62.1352 -123.0165 56.208 116.4608 -64.3148 -0.2254 178.9991 138.8224 -44.3554 -102.3952 74.4271 13.2108 -169.967 -94.2276 89.6772 86.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85927 0.96906 0.83416 1.04608 1.32207 1.04887 0.29380 0.44102 0.29113 1.15920 0.83113 0.82643 0.71381 1.06410 0.94818 1.09030 0.30474 0.09676 0.33484 1.17434 0.81419 0.72647 0.53378 0.86221 0.88698 0.86138 0.04034 0.10742 0.01977 1.17433 0.81424 0.72859 0.64449 0.91432 0.78324 0.92768 0.13950 0.07300 0.21470 1.17423 0.81425 0.72551 0.69222 0.90360 0.91483 0.90210 0.16395 0.22443 0.19480 1.17422 0.81430 0.72536 0.68855 0.92074 0.90936 0.89355 0.21548 0.18347 0.17718 1.17423 0.81415 0.72388 0.65746 0.87951 0.88214 0.92878 0.09038 0.15824 0.19092 1.17431 0.81423 0.72703 0.59901 0.89801 0.87025 0.89024 0.16135 0.05916 0.15583 1.17452 0.81410 0.79316 0.23448 0.80332 0.89610 0.79978 0.11316 0.06360 0.09781 1.17428 0.81425 0.72427 0.60881 0.90223 0.86572 0.89419 0.14597 0.08873 0.13888 1.17427 0.81408 0.72758 0.64554 0.91773 0.85875 0.89700 0.15205 0.05971 0.15603 1.17427 0.81421 0.72795 0.63465 0.85732 0.92008 0.89587 0.07318 0.21612 0.14412 1.17422 0.81434 0.72612 0.67468 0.90461 0.91589 0.89926 0.19612 0.21526 0.18576 1.17431 0.81407 0.74191 0.48994 0.93181 0.90506 0.80594 0.13809 0.05981 0.24555 1.17431 0.81408 0.74063 0.49258 0.90272 0.83132 0.91357 0.10236 0.22486 0.11290 1.17460 0.81369 0.77676 0.30876 0.93690 0.80954 0.78756 -0.03171 0.13856 0.18228 0.51110 0.29234 0.50196 0.24053 0.51381 0.27627 0.51422 0.26166 0.51607 0.26669 0.51915 0.27996 0.51499 0.27208 0.51242 0.24866 0.51552 0.27127 0.49775 0.18492 0.50948 0.27216 0.50571 0.25986 0.51479 0.29174 0.51348 0.27595 0.51574 0.27894 0.51445 0.28903 0.51070 0.28170 0.51472 0.29748 0.50862 0.26331 0.50921 0.25563 0.51529 0.26400 0.51476 0.27075 0.51480 0.27154 0.51153 0.25020 0.51223 0.24436 3.3748 -1.1258 1.9380 4.0513 -114.8121 -95.0631 -103.5896 4.2558 -9.8549 3.6916 -10.3238 9.4251 0.8987 4.2558 -9.8549 3.6916 173.5229 32.5657 -0.6956 10.8488 -19.6548 34.6832 34.4695 0.6900 -3.4668 -15.6589 -4465.4624 -2384.5747 -840.8392 782.1346 -751.3796 579.0220 100.4282 -615.9713 114.5868 -1086.9310 -902.2702 -554.1674 107.7687 -217.5104 229.6530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,5,6,10,8,11,14,16,15,12,7,4,3,9,2,1/E:(2,3)/CRV:7.3,8.2,9.3,14.3,16.1/rA:41O1NCCCCCCC3CCCCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;;;s1s2s7;s8;s8;s7;s10;s11;s12;s14s15;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330222 0.000000 3.802094 2.545073 0.000000 2.859413 1.473244 1.555376 0.000000 4.933440 3.118605 1.546879 2.571474 0.000000 3.550886 3.071997 1.545464 2.563512 2.553633 0.000000 2.443997 2.491263 4.812274 3.880888 5.289770 4.724311 0.000000 8.218142 5.922019 6.407834 6.240808 5.222496 7.513363 7.118930 0.000000 1.271229 1.384368 3.520351 2.501670 4.310964 3.524380 1.538847 7.063112 0.000000 8.921919 6.595648 6.535814 6.579755 5.268594 7.760355 8.172267 1.545773 7.869204 0.000000 6.954794 4.674282 5.196803 5.115565 4.010960 6.147400 5.851918 1.550812 5.786348 2.574582 0.000000 3.790369 2.947719 5.091839 4.403731 5.105908 5.110348 1.551401 6.115034 2.652944 7.302275 4.821053 0.000000 10.259762 7.953122 7.953367 7.910124 6.742362 9.238814 9.475100 2.573826 9.211608 1.543817 3.956241 8.606069 0.000000 6.600219 4.522193 5.674475 5.372585 4.718414 6.390087 5.026367 2.557404 5.346813 3.932911 1.523261 3.774816 5.130741 0.000000 4.583491 3.116414 5.270402 4.452598 5.034871 5.708331 2.590492 4.865362 3.338088 6.143703 3.775282 1.529141 7.333074 2.666558 0.000000 5.515809 3.637203 5.298383 4.739062 4.680022 5.897774 3.766042 3.648261 4.245459 4.977943 2.544715 2.550704 6.183620 1.332011 1.334683 0.000000 4.462194 3.444871 1.111309 2.138967 2.165380 2.168083 5.775173 6.962669 4.383511 6.873333 5.901813 6.153393 8.206869 6.553491 6.258552 6.254516 0.000000 2.388132 2.076055 2.187363 1.104529 3.519190 2.790409 4.061333 7.288380 2.542719 7.618690 6.193370 4.920610 8.904108 6.372482 5.139363 5.622656 2.450680 0.000000 3.725071 2.108485 2.188600 1.108395 2.791611 3.515948 4.509520 5.702888 3.272241 5.931206 4.796953 4.901204 7.155239 5.236365 4.601404 4.734453 2.456557 1.794988 0.000000 5.757875 4.137045 2.197909 3.533171 1.105589 2.796524 6.191454 5.757113 5.230737 5.617804 4.595922 5.951338 7.077162 5.406844 5.968689 5.523025 2.516145 4.360542 3.792933 0.000000 5.484486 3.461654 2.208449 2.815024 1.107378 3.525122 5.754507 4.539859 4.795988 4.413518 3.566208 5.520173 5.821953 4.531047 5.142808 4.646667 2.517957 3.810990 2.579064 1.787948 0.000000 4.790621 2.853574 2.200680 2.868872 1.107326 2.825938 4.664640 4.800372 3.964146 5.129509 3.401725 4.237999 6.657478 3.863242 4.203903 3.797227 3.097888 3.879368 3.202455 1.783444 1.793895 0.000000 3.297047 2.803039 2.194357 2.862230 2.814171 1.105849 3.993172 7.289989 3.062103 7.732585 5.826941 4.245652 9.245445 5.838258 5.016460 5.265276 3.095621 3.211981 3.870592 3.151888 3.840189 2.634773 0.000000 3.115092 3.356815 2.201235 2.780970 3.520605 1.104371 4.797591 8.392520 3.485512 8.663148 7.052110 5.491276 10.109602 7.215798 6.201131 6.582354 2.530539 2.552776 3.790877 3.816909 4.381226 3.837954 1.781384 0.000000 4.612505 4.107410 2.197316 3.527009 2.806696 1.105919 5.718412 7.930137 4.600546 8.037616 6.579046 5.968506 9.521968 6.946534 6.566573 6.613571 2.510716 3.783896 4.359539 2.594946 3.819241 3.181140 1.788777 1.795243 0.000000 3.228390 1.024406 3.025714 2.167157 3.088458 3.692017 2.609548 5.000966 2.077379 5.802225 3.742657 2.522570 7.156921 3.507651 2.311743 2.643851 3.970495 2.988368 2.443384 4.134288 3.275999 2.578843 3.299149 4.183823 4.617500 0.000000 2.850955 3.061252 5.538480 4.378170 6.059095 5.613036 1.109207 7.391089 2.145741 8.496772 6.281230 2.190419 9.691984 5.399212 2.780256 4.081059 6.419899 4.450817 4.828941 7.033034 6.380186 5.495266 4.987455 5.597369 6.654695 3.140656 0.000000 2.562378 3.299023 5.337437 4.570137 5.919180 4.932338 1.104571 8.090826 2.119579 9.142955 6.761615 2.187125 10.482571 5.892719 3.517472 4.662705 6.292094 4.601941 5.343709 6.717141 6.524000 5.290887 4.119422 4.878153 5.863191 3.560844 1.765600 0.000000 9.004760 6.747533 7.319951 7.192647 6.077579 8.318856 7.686507 1.109700 7.803825 2.181040 2.186728 6.526414 2.806051 2.770399 5.286340 4.004225 7.932998 8.249046 6.726959 6.536801 5.489801 5.541156 7.999356 9.231793 8.697641 5.779793 7.960293 8.612196 0.000000 8.098225 5.867874 6.651802 6.229892 5.658098 7.829850 6.972801 1.108322 6.953803 2.184899 2.183382 6.075246 2.806888 2.809830 4.681056 3.622503 7.187859 7.206171 5.589499 6.340454 4.919757 5.276582 7.621166 8.612507 8.369479 4.954664 7.080895 8.004467 1.776221 0.000000 8.339916 6.047170 5.805650 5.834126 4.648706 7.137777 7.866979 2.178752 7.377176 1.109213 2.794798 7.185402 2.182111 4.228786 6.083502 5.059585 6.025414 6.829746 5.099379 5.047336 3.672819 4.707409 7.239965 7.983272 7.436725 5.366739 8.184177 8.852721 3.094535 2.540348 0.000000 9.224177 6.905789 6.566082 6.856126 5.157798 7.676403 8.505499 2.178445 8.184306 1.109313 2.798690 7.569732 2.182347 4.201053 6.558672 5.337707 6.903647 7.925506 6.328833 5.300229 4.414369 5.007650 7.641524 8.652631 7.810724 6.137845 8.954457 9.405541 2.531088 3.096583 1.774920 0.000000 7.347951 5.109375 5.226357 5.461841 3.852768 6.039890 6.330842 2.176031 6.220651 2.776198 1.110819 5.246567 4.221718 2.157969 4.446460 3.222932 5.922017 6.562738 5.270399 4.187370 3.546975 3.214951 5.712221 7.038190 6.296115 4.254843 6.908771 7.136384 2.541110 3.091681 3.086655 2.539456 0.000000 6.183298 3.857430 4.258629 4.116552 3.180531 5.354839 5.402437 2.188560 5.088026 2.823300 1.105940 4.627145 4.257846 2.166725 3.655454 2.682993 4.906712 5.193406 3.722732 3.910429 2.625457 2.748878 5.166984 6.208741 5.849957 3.016607 5.831391 6.350618 3.101612 2.531035 2.588684 3.151528 1.778744 0.000000 4.548615 4.028785 6.161333 5.491237 6.150216 6.059823 2.156302 6.765211 3.545598 8.057709 5.540227 1.109469 9.306435 4.297894 2.141500 3.124864 7.231828 5.946464 5.995246 6.943756 6.581609 5.230349 5.122587 6.399713 6.876846 3.622974 2.543519 2.403602 7.031553 6.709260 8.046835 8.315672 5.942941 5.507368 0.000000 3.978848 2.979236 4.648964 4.301492 4.521110 4.510438 2.200757 6.015498 2.889054 7.104001 4.580333 1.105296 8.500358 3.673602 2.174342 2.702721 5.753531 4.917058 4.909146 5.231884 5.081955 3.566225 3.552048 5.032744 5.238285 2.570450 3.111353 2.591557 6.407954 6.173357 7.005901 7.213674 4.778858 4.419309 1.774163 0.000000 10.851323 8.557122 8.265457 8.342787 7.051372 9.584217 10.258182 3.537012 9.867678 2.202923 4.772015 9.456502 1.105396 6.066890 8.239149 7.107119 8.386657 9.311289 7.554620 7.268861 6.087240 7.112453 9.697635 10.453735 9.780791 7.835420 10.510422 11.257762 3.820634 3.824221 2.529724 2.528543 4.900505 4.947687 10.211922 9.295321 0.000000 10.193806 7.942762 8.168782 7.922797 7.102931 9.518857 9.404955 2.842058 9.160897 2.198447 4.281768 8.620726 1.106243 5.306301 7.256361 6.213528 8.409803 8.856873 7.083049 7.573249 6.136745 7.033570 9.534971 10.313413 9.908834 7.157872 9.497267 10.455609 3.172422 2.623370 2.547861 3.108847 4.791134 4.474975 9.311566 8.654040 1.786878 0.000000 10.932551 8.617555 8.728983 8.707083 7.448236 9.931556 9.946933 2.839844 9.825381 2.198083 4.282902 8.943808 1.106342 5.282062 7.659569 6.441416 9.063983 9.731651 8.018816 7.745564 6.610326 7.238890 9.844853 10.842897 10.194446 7.755249 10.170861 10.928992 2.619301 3.165765 3.108462 2.548892 4.455215 4.823564 9.544305 8.822620 1.786863 1.785722 0.000000 7.523340 5.540959 6.695138 6.449055 5.673870 7.319322 5.753981 2.864241 6.259165 4.300286 2.235009 4.360146 5.325883 1.102705 3.327591 2.093852 7.589377 7.441002 6.338592 6.261629 5.514835 4.771564 6.695144 8.168795 7.817988 4.533187 6.101853 6.538761 2.626383 3.187582 4.831821 4.478694 2.602721 3.129865 4.645682 4.247317 6.312310 5.554189 5.245580 0.000000 4.748907 3.502945 5.843666 4.784982 5.752268 6.385411 2.822730 5.226306 3.599512 6.516746 4.382840 2.236094 7.562242 3.336169 1.102914 2.101177 6.749516 5.344060 4.795357 6.757661 5.738934 5.044688 5.781379 6.757231 7.321470 2.821150 2.561711 3.797047 5.673311 4.807744 6.414929 7.083928 5.212633 4.203710 2.644958 3.128289 8.491518 7.323403 7.917395 3.950324 0.000000 0.6236930 0.2303211 0.1836570 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= 207 207 207 207 207 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53061 LenC2= 9544 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.44D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -677.041149349085 -677.097763532911 -0.056614183826 -677.353392967880 -0.255629434969 -676.273947674150 1.079445293730 -677.362643933554 -1.088696259403 -677.482309845979 -0.119665912425 -677.483691345766 -0.001381499787 -677.483997969340 -0.000306623574 -677.484034407676 -0.000036438336 -677.483983775271 0.000050632405 -677.483982891386 0.000000883885 -677.483984230676 -0.000001339290 -677.483984264857 -0.000000034181 -677.483984295331 -0.000000030474 -677.483984299435 -0.000000004104 -677.483984299505 -0.000000000069 -677.483984299506 -0.000000000002 -677.483984300 17 6.745095251865e+02 -3.808874300823e+03 1.339739344067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32775238e+00 -4.42923784e-01 7.62481469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045823337 -0.002790247 -0.050461077 -0.002199709 -0.008468756 -0.011655039 -0.006705197 -0.006250522 -0.000367202 -0.011399622 -0.001474747 0.001671448 0.002093670 -0.001254259 0.001715449 -0.002712671 0.001520492 -0.006240913 -0.011069755 0.013779536 -0.001052414 0.000141040 -0.002977874 -0.001037955 0.031324674 -0.000775280 0.046908431 0.000388399 -0.001031079 -0.000680847 -0.003637570 -0.007441911 -0.003947680 0.002428153 0.012030917 -0.009826395 0.001771694 -0.005834357 0.000632045 0.017548414 -0.008286591 -0.006931478 -0.018091678 0.007212078 0.002903693 0.005711610 0.002733699 0.006893239 0.001502073 0.005764317 0.003205356 0.008367658 0.004580787 0.006539847 0.001884181 -0.000682432 -0.002169143 0.005052695 -0.003797336 -0.002849723 -0.003727845 -0.003701386 0.006193814 -0.005987808 -0.001340068 0.000218587 0.003325895 0.004975507 0.003751796 -0.003721957 0.000922668 -0.002804053 0.005024062 -0.004689211 -0.003249730 0.004013152 0.005558187 0.005977654 0.002717031 -0.001497146 0.000981042 0.002106838 -0.007240172 0.000289592 0.001830217 0.000319334 -0.001000981 -0.001505031 -0.000376188 0.000220466 -0.001124798 0.000595569 0.000518540 0.000490112 0.000936206 -0.000970058 0.002473956 -0.001367331 0.000397409 0.013157177 0.008161757 0.001051314 -0.001990189 -0.001557440 0.001166673 0.000128566 0.000680331 0.003387398 0.001075358 -0.006665555 -0.000546192 -0.003037879 0.001347333 0.005815826 0.005815935 0.003295418 -0.000748749 0.003431668 0.004387815 0.000022205 -0.001069179 0.000697937 0.006077804 0.050461077 0.009467492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.503519130682 -677.503531640374 -0.000012509692 -677.503531307813 0.000000332561 -677.503531717823 -0.000000410010 -677.503531721003 -0.000000003179 -677.503531721842 -0.000000000839 -677.503531722095 -0.000000000254 -677.503531722075 0.000000000020 -677.503531722 8 6.737976290167e+02 -3.742713087818e+03 1.307082540011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715588 -14.012278 -9.986797 -9.924121 -9.922852 -9.921198 -9.921182 -9.916396 -9.908544 -9.906144 -9.901841 -9.897855 -9.896566 -9.885438 -9.883201 -9.871414 -0.928781 -0.829645 -0.749909 -0.733001 -0.716626 -0.701414 -0.669569 -0.632445 -0.616049 -0.608583 -0.576910 -0.554593 -0.522518 -0.521463 -0.503378 -0.472443 -0.446325 -0.438304 -0.418415 -0.411125 -0.399102 -0.392055 -0.390798 -0.382413 -0.380528 -0.373709 -0.368675 -0.359405 -0.344945 -0.335567 -0.331504 -0.327075 -0.323178 -0.313736 -0.311626 -0.307202 -0.300643 -0.292815 -0.285017 -0.283023 -0.282509 -0.281353 -0.230264 -0.226032 -0.202668 -0.187436 -0.029165 -0.023553 -0.008393 0.050636 0.078272 0.085935 0.088559 0.096686 0.104460 0.113529 0.118394 0.119633 0.124481 0.132340 0.133748 0.135973 0.140903 0.142441 0.150051 0.153171 0.159322 0.165289 0.167495 0.170522 0.175449 0.177319 0.183568 0.184724 0.192489 0.193865 0.198760 0.201996 0.207188 0.214820 0.217121 0.223353 0.233117 0.237392 0.245174 0.257004 0.264028 0.267273 0.270280 0.274156 0.281303 0.290667 0.294318 0.302403 0.305004 0.315589 0.320640 0.326668 0.330132 0.334213 0.336145 0.346166 0.350480 0.350751 0.357903 0.368307 0.377605 0.398809 0.401652 0.411947 0.415719 0.420618 0.434007 0.438286 0.442613 0.456866 0.462353 0.470843 0.475392 0.483893 0.492111 0.498984 0.516438 0.534026 0.542962 0.552569 0.584591 0.588740 0.634160 0.644258 0.667241 0.695863 0.724778 0.761403 0.796908 0.813737 0.828276 0.848869 0.854834 0.880131 0.891380 0.906504 0.920050 0.943737 0.947879 0.966119 0.977024 0.990088 0.992531 1.004801 1.029511 1.032746 1.045433 1.067192 1.071293 1.079045 1.098274 1.102145 1.116133 1.129957 1.138762 1.143453 1.153253 1.168317 1.171649 1.176969 1.213983 1.230457 1.237794 1.274807 1.303495 1.326150 1.360840 1.366744 1.406916 1.441134 1.486186 1.729084 22.355105 22.433630 22.494924 22.516511 22.576324 22.598229 22.618508 22.637458 22.647089 22.659262 22.664869 22.672590 22.675212 22.754179 31.510034 41.588969 29.117662 22.045412 15.958510 15.955029 15.952909 15.958621 15.956981 15.957928 15.957567 15.956405 15.959959 15.958428 15.958837 15.957688 15.957137 15.957128 2.440230 2.090268 1.492403 1.369920 1.442404 1.458869 1.497513 1.523614 1.484257 1.352429 1.496111 1.479767 1.268274 1.490241 1.380085 1.154259 1.177158 1.074739 1.020693 1.016251 1.179904 1.209078 1.153157 1.043278 1.120659 1.187550 1.121796 1.059937 1.255046 1.097367 1.311745 1.441507 1.609543 1.185299 1.125933 1.249261 1.305398 1.200709 1.096706 1.245995 1.377574 1.236721 1.277609 1.232085 1.965219 2.334053 1.454381 1.481082 2.055266 1.164319 1.001265 1.023505 0.999893 1.145141 0.984530 1.062625 1.119678 1.103665 1.273006 1.142783 1.171811 1.169279 1.243201 1.251513 1.052753 1.105871 1.296755 1.161325 1.159453 1.090351 1.115485 1.066906 1.316127 1.241769 1.292746 1.167967 1.220868 1.230687 1.175972 1.256503 1.353769 1.371001 1.332136 1.475967 1.415093 1.474650 1.547183 1.244887 1.233190 1.253533 1.214571 1.438981 1.550229 1.159288 1.394386 1.711922 1.920458 1.642580 1.678908 1.510869 1.479398 1.850204 1.994757 1.672667 1.722117 2.024521 1.575795 1.683341 2.160843 2.132534 2.047998 1.998793 2.345456 1.994906 2.012259 2.334966 1.740928 2.111180 2.059426 2.472494 1.585194 1.910002 1.875441 2.075041 2.525923 1.761807 1.898785 1.901895 1.886780 1.635281 2.304778 2.249344 2.153038 2.367802 2.637196 2.672717 3.193824 3.232121 2.936760 3.156151 2.871223 3.076223 2.933293 2.942162 3.001476 3.017837 2.999793 2.856882 3.046339 2.971874 2.784486 2.871319 2.931284 2.746585 2.724758 2.574562 2.622599 2.650281 2.699315 2.634289 2.631972 2.650947 2.692769 2.652780 2.655246 2.572207 2.709571 2.710664 2.785289 2.661151 2.773154 2.740443 2.847194 2.818130 2.758359 2.761254 3.704957 5.169333 57.392131 57.405627 57.413469 57.414549 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0.05783 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85920 0.97002 0.86348 1.03312 1.30697 1.04005 0.24071 0.45490 0.38898 1.15917 0.83113 0.82443 0.71479 0.99925 0.95552 1.15333 0.16350 0.09391 0.47147 1.17437 0.81419 0.72735 0.54033 0.85593 0.89218 0.85034 0.02741 0.11385 0.02549 1.17433 0.81424 0.73097 0.63726 0.95644 0.76815 0.90710 0.21409 0.05922 0.14336 1.17427 0.81433 0.72479 0.69447 0.87032 0.91540 0.91478 0.12719 0.23767 0.22345 1.17426 0.81434 0.72532 0.69190 0.91928 0.90910 0.87572 0.22182 0.19148 0.16095 1.17427 0.81419 0.72578 0.64580 0.86683 0.87614 0.93340 0.09057 0.15239 0.21099 1.17433 0.81425 0.72631 0.60924 0.89212 0.86905 0.88620 0.14978 0.06860 0.15412 1.17459 0.81416 0.79281 0.25201 0.84991 0.88938 0.72897 0.04058 0.07798 0.16765 1.17431 0.81429 0.72445 0.60934 0.89727 0.86158 0.89115 0.14568 0.09903 0.13451 1.17430 0.81417 0.72791 0.65039 0.91438 0.84850 0.89780 0.16644 0.07741 0.14676 1.17429 0.81422 0.72578 0.64568 0.85445 0.92157 0.88686 0.07832 0.21281 0.14759 1.17426 0.81436 0.72481 0.68596 0.89632 0.91371 0.89002 0.19211 0.22029 0.18113 1.17437 0.81410 0.74184 0.51823 0.91831 0.89778 0.79392 0.12410 0.06021 0.25940 1.17436 0.81412 0.74099 0.52074 0.88281 0.82200 0.91046 0.09724 0.22242 0.10457 1.17463 0.81379 0.77570 0.34508 0.91460 0.81300 0.77777 -0.05542 0.13267 0.20251 0.51547 0.28918 0.50797 0.23792 0.51515 0.27677 0.51079 0.27063 0.51164 0.28829 0.51041 0.27960 0.51005 0.28008 0.50980 0.25772 0.51141 0.28336 0.48993 0.18797 0.50789 0.26180 0.50805 0.24660 0.51366 0.29419 0.51298 0.27847 0.51410 0.28981 0.51370 0.29116 0.50960 0.28794 0.51390 0.27871 0.50882 0.26919 0.51094 0.25277 0.51116 0.27041 0.51067 0.27768 0.51074 0.27885 0.50758 0.26296 0.50741 0.25737 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289959 -0.366506 -0.021436 -0.405153 -0.696679 -0.684164 -0.490349 -0.344000 0.211979 -0.351603 -0.418077 -0.461571 -0.692956 -0.302261 -0.289718 0.105674 0.195344 0.254113 0.208084 0.218579 0.200077 0.209989 0.209875 0.232477 0.205230 0.322103 0.230312 0.245352 0.192152 0.208549 0.196091 0.195148 0.202464 0.207390 0.221992 0.236288 0.218434 0.211644 0.210410 0.229465 0.235214 0.00000 1.79721543e+00 -2.69321063e-01 2.97660507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5681 -0.6845 0.7566 4.6806 -122.3408 -93.4489 -100.3620 3.5842 -3.4447 0.6987 -16.9568 11.9350 5.0219 3.5842 -3.4447 0.6987 224.1868 41.9078 -23.3787 8.6803 -25.3287 8.0366 20.0699 8.4217 -9.2943 -6.8477 -5326.6675 -2296.3767 -1236.7898 795.0442 -920.3296 541.8627 63.4591 -854.5797 82.1899 -1171.6474 -1015.9660 -589.3787 50.4360 -284.3733 192.9340 0 -677.5035317 7.64E-9 1.098E-5 -12.6069989,8.8733656,3.7336332,2.6647606,-2.5610696,0.5194495 C01[X(C14H25N1O1)] 1.7972154 -0.2693211 0.2976605 @ 0.000021884 0.000012640 0.000013170 0.000013727 0.000003981 0.000012901 -0.000032656 0.000008915 -0.000009297 -0.000001254 -0.000005026 -0.000007974 0.000021820 -0.000003150 -0.000007492 0.000005622 -0.000003590 -0.000009823 -0.000021942 0.000010802 0.000008419 -0.000009479 -0.000006192 0.000010534 -0.000018216 -0.000028957 -0.000045132 -0.000000908 0.000001714 0.000000934 0.000004490 0.000006842 -0.000000017 0.000007569 -0.000026369 0.000009369 -0.000002246 -0.000000665 -0.000000473 -0.000014094 -0.000013945 -0.000039047 -0.000001718 0.000000245 -0.000005159 0.000019770 0.000015328 0.000038240 -0.000002439 0.000006677 -0.000002536 -0.000005809 -0.000002000 -0.000006443 0.000007255 -0.000000280 -0.000008546 0.000009203 0.000006735 0.000001132 0.000004767 -0.000001929 -0.000006749 -0.000000770 0.000006075 0.000001212 -0.000001919 -0.000000004 -0.000001399 0.000011968 0.000006439 -0.000000255 0.000008375 0.000002444 -0.000003593 -0.000011132 -0.000000133 0.000007459 0.000003105 -0.000006060 -0.000003067 0.000002307 0.000005321 -0.000000729 -0.000001889 0.000001449 0.000003835 -0.000003709 -0.000001569 0.000003586 -0.000003506 -0.000000384 -0.000001297 0.000001651 -0.000002803 0.000003909 0.000006564 0.000008497 0.000010297 -0.000010231 -0.000014215 -0.000001438 -0.000005722 0.000003479 0.000015429 -0.000000972 0.000004706 0.000001931 -0.000000611 -0.000000222 -0.000000397 -0.000004059 -0.000005148 -0.000002841 -0.000002899 -0.000002372 0.000004910 -0.000003601 0.000005601 0.000016227 0.000011703 0.000007122 0.000000210 198.15589999999992 AuxInfo=1/0/N:13,5,6,10,8,11,14,16,15,12,7,4,3,9,2,1/E:(2,3)/CRV:7.3,8.2,9.3,14.3,16.1/rA:41O1NCCCCCCC3CCCCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;;;s1s2s7;s8;s8;s7;s10;s11;s12;s14s15;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000189490 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:13,5,6,10,8,11,14,16,15,12,7,4,3,9,2,1/E:(2,3)/CRV:7.3,8.2,9.3,14.3,16.1/rA:41O1NCCCCCCC3CCCCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;;;s1s2s7;s8;s8;s7;s10;s11;s12;s14s15;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13566.inp" -scrdir="/scratch/" chk=000189490-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 000189490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000049 0.095684 0.027027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.686964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.3293886497 210 484 210 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,5,6,10,8,11,14,16,15,12,7,4,3,9,2,1/E:(2,3)/CRV:7.3,8.2,9.3,14.3,16.1/rA:41O1NCCCCCCC3CCCCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;;;s1s2s7;s8;s8;s7;s10;s11;s12;s14s15;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330222 0.000000 3.802095 2.545073 0.000000 2.859413 1.473244 1.555377 0.000000 4.933440 3.118605 1.546878 2.571474 0.000000 3.550887 3.071997 1.545465 2.563513 2.553633 0.000000 2.443997 2.491263 4.812274 3.880888 5.289770 4.724311 0.000000 8.218142 5.922019 6.407834 6.240809 5.222497 7.513363 7.118930 0.000000 1.271228 1.384369 3.520352 2.501669 4.310964 3.524381 1.538847 7.063113 0.000000 8.921919 6.595647 6.535813 6.579755 5.268594 7.760355 8.172267 1.545773 7.869204 0.000000 6.954795 4.674283 5.196803 5.115565 4.010960 6.147399 5.851918 1.550812 5.786349 2.574581 0.000000 3.790369 2.947719 5.091838 4.403730 5.105908 5.110347 1.551401 6.115034 2.652944 7.302274 4.821053 0.000000 10.259762 7.953121 7.953366 7.910124 6.742362 9.238814 9.475099 2.573825 9.211608 1.543817 3.956241 8.606068 0.000000 6.600220 4.522193 5.674475 5.372585 4.718414 6.390087 5.026367 2.557405 5.346814 3.932911 1.523261 3.774816 5.130741 0.000000 4.583490 3.116414 5.270402 4.452597 5.034871 5.708330 2.590491 4.865362 3.338088 6.143703 3.775283 1.529140 7.333074 2.666559 0.000000 5.515810 3.637204 5.298383 4.739062 4.680022 5.897774 3.766042 3.648261 4.245460 4.977943 2.544715 2.550704 6.183619 1.332011 1.334683 0.000000 4.462194 3.444871 1.111309 2.138968 2.165380 2.168084 5.775173 6.962669 4.383512 6.873333 5.901813 6.153393 8.206869 6.553492 6.258552 6.254516 0.000000 2.388132 2.076054 2.187363 1.104528 3.519189 2.790409 4.061333 7.288379 2.542719 7.618689 6.193370 4.920609 8.904107 6.372482 5.139363 5.622655 2.450681 0.000000 3.725072 2.108485 2.188600 1.108395 2.791610 3.515949 4.509520 5.702888 3.272241 5.931206 4.796953 4.901204 7.155238 5.236366 4.601404 4.734453 2.456557 1.794987 0.000000 5.757875 4.137045 2.197909 3.533172 1.105589 2.796524 6.191454 5.757113 5.230738 5.617803 4.595922 5.951338 7.077161 5.406844 5.968689 5.523024 2.516145 4.360542 3.792933 0.000000 5.484486 3.461653 2.208449 2.815025 1.107378 3.525122 5.754507 4.539860 4.795988 4.413517 3.566208 5.520172 5.821953 4.531047 5.142809 4.646667 2.517957 3.810990 2.579064 1.787948 0.000000 4.790621 2.853574 2.200679 2.868873 1.107326 2.825938 4.664640 4.800373 3.964146 5.129508 3.401725 4.237999 6.657478 3.863243 4.203904 3.797227 3.097888 3.879368 3.202455 1.783444 1.793895 0.000000 3.297047 2.803039 2.194357 2.862230 2.814171 1.105849 3.993172 7.289989 3.062104 7.732584 5.826941 4.245652 9.245444 5.838258 5.016459 5.265277 3.095621 3.211981 3.870591 3.151888 3.840189 2.634773 0.000000 3.115092 3.356814 2.201235 2.780969 3.520604 1.104371 4.797590 8.392520 3.485512 8.663147 7.052109 5.491275 10.109601 7.215797 6.201130 6.582354 2.530539 2.552776 3.790877 3.816908 4.381226 3.837953 1.781383 0.000000 4.612506 4.107409 2.197316 3.527010 2.806696 1.105919 5.718412 7.930138 4.600547 8.037615 6.579046 5.968505 9.521968 6.946534 6.566572 6.613571 2.510717 3.783896 4.359539 2.594946 3.819241 3.181140 1.788776 1.795243 0.000000 3.228389 1.024406 3.025714 2.167156 3.088458 3.692017 2.609548 5.000967 2.077379 5.802224 3.742657 2.522570 7.156920 3.507652 2.311743 2.643852 3.970495 2.988367 2.443384 4.134288 3.275999 2.578844 3.299149 4.183822 4.617500 0.000000 2.850954 3.061252 5.538480 4.378169 6.059094 5.613035 1.109207 7.391090 2.145740 8.496772 6.281231 2.190419 9.691984 5.399213 2.780256 4.081060 6.419899 4.450816 4.828941 7.033033 6.380186 5.495266 4.987455 5.597368 6.654694 3.140655 0.000000 2.562378 3.299023 5.337437 4.570137 5.919180 4.932338 1.104571 8.090827 2.119579 9.142955 6.761615 2.187125 10.482571 5.892719 3.517472 4.662705 6.292094 4.601941 5.343709 6.717141 6.524000 5.290888 4.119423 4.878153 5.863191 3.560844 1.765600 0.000000 9.004760 6.747533 7.319951 7.192647 6.077579 8.318856 7.686506 1.109700 7.803825 2.181040 2.186728 6.526414 2.806051 2.770399 5.286340 4.004225 7.932998 8.249046 6.726959 6.536800 5.489801 5.541156 7.999356 9.231793 8.697641 5.779793 7.960293 8.612196 0.000000 8.098225 5.867874 6.651801 6.229892 5.658097 7.829850 6.972800 1.108321 6.953803 2.184898 2.183382 6.075245 2.806888 2.809831 4.681056 3.622503 7.187858 7.206170 5.589498 6.340453 4.919756 5.276582 7.621166 8.612506 8.369479 4.954664 7.080895 8.004467 1.776222 0.000000 8.339916 6.047169 5.805649 5.834126 4.648706 7.137777 7.866978 2.178752 7.377176 1.109213 2.794798 7.185401 2.182111 4.228785 6.083502 5.059585 6.025414 6.829745 5.099379 5.047336 3.672819 4.707409 7.239964 7.983272 7.436726 5.366739 8.184177 8.852721 3.094535 2.540347 0.000000 9.224177 6.905789 6.566082 6.856126 5.157799 7.676403 8.505499 2.178446 8.184306 1.109313 2.798690 7.569732 2.182348 4.201053 6.558673 5.337707 6.903648 7.925506 6.328834 5.300228 4.414369 5.007650 7.641524 8.652631 7.810724 6.137846 8.954458 9.405541 2.531088 3.096583 1.774920 0.000000 7.347951 5.109374 5.226356 5.461841 3.852768 6.039890 6.330841 2.176032 6.220651 2.776198 1.110819 5.246566 4.221718 2.157969 4.446460 3.222932 5.922017 6.562738 5.270399 4.187370 3.546975 3.214951 5.712221 7.038190 6.296114 4.254844 6.908771 7.136384 2.541110 3.091681 3.086655 2.539456 0.000000 6.183298 3.857430 4.258629 4.116552 3.180531 5.354839 5.402437 2.188561 5.088026 2.823300 1.105940 4.627145 4.257845 2.166726 3.655454 2.682994 4.906712 5.193405 3.722732 3.910428 2.625456 2.748878 5.166984 6.208740 5.849956 3.016607 5.831392 6.350618 3.101612 2.531035 2.588683 3.151528 1.778744 0.000000 4.548615 4.028786 6.161334 5.491237 6.150217 6.059823 2.156302 6.765211 3.545598 8.057709 5.540228 1.109469 9.306435 4.297894 2.141500 3.124865 7.231829 5.946464 5.995246 6.943756 6.581610 5.230350 5.122587 6.399712 6.876846 3.622974 2.543520 2.403602 7.031553 6.709260 8.046835 8.315672 5.942941 5.507369 0.000000 3.978847 2.979236 4.648964 4.301492 4.521110 4.510438 2.200757 6.015499 2.889054 7.104001 4.580333 1.105295 8.500358 3.673602 2.174341 2.702721 5.753531 4.917057 4.909146 5.231885 5.081955 3.566225 3.552048 5.032743 5.238285 2.570451 3.111353 2.591556 6.407954 6.173357 7.005901 7.213675 4.778858 4.419310 1.774163 0.000000 10.851322 8.557121 8.265456 8.342787 7.051372 9.584216 10.258181 3.537011 9.867678 2.202923 4.772014 9.456501 1.105396 6.066890 8.239149 7.107118 8.386657 9.311288 7.554619 7.268861 6.087239 7.112453 9.697635 10.453734 9.780790 7.835419 10.510421 11.257761 3.820634 3.824220 2.529724 2.528543 4.900505 4.947686 10.211922 9.295321 0.000000 10.193806 7.942762 8.168782 7.922797 7.102931 9.518857 9.404955 2.842058 9.160897 2.198447 4.281768 8.620725 1.106243 5.306301 7.256361 6.213527 8.409803 8.856873 7.083049 7.573249 6.136745 7.033570 9.534971 10.313413 9.908834 7.157872 9.497267 10.455609 3.172421 2.623370 2.547861 3.108847 4.791134 4.474975 9.311566 8.654040 1.786878 0.000000 10.932551 8.617555 8.728982 8.707083 7.448236 9.931556 9.946932 2.839844 9.825381 2.198083 4.282902 8.943807 1.106343 5.282062 7.659570 6.441416 9.063983 9.731650 8.018816 7.745564 6.610326 7.238890 9.844853 10.842896 10.194446 7.755250 10.170861 10.928992 2.619301 3.165765 3.108462 2.548892 4.455215 4.823564 9.544305 8.822620 1.786864 1.785722 0.000000 7.523340 5.540959 6.695138 6.449055 5.673870 7.319322 5.753981 2.864241 6.259165 4.300286 2.235009 4.360145 5.325882 1.102704 3.327591 2.093852 7.589378 7.441002 6.338592 6.261629 5.514835 4.771565 6.695145 8.168794 7.817988 4.533188 6.101853 6.538761 2.626382 3.187582 4.831820 4.478694 2.602720 3.129866 4.645682 4.247317 6.312309 5.554189 5.245580 0.000000 4.748908 3.502946 5.843666 4.784982 5.752267 6.385411 2.822731 5.226306 3.599512 6.516745 4.382840 2.236094 7.562241 3.336169 1.102914 2.101178 6.749517 5.344059 4.795357 6.757661 5.738933 5.044689 5.781380 6.757230 7.321470 2.821150 2.561712 3.797047 5.673311 4.807743 6.414928 7.083928 5.212632 4.203710 2.644959 3.128289 8.491517 7.323402 7.917394 3.950324 0.000000 C14H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:13,5,6,10,8,11,14,16,15,12,7,4,3,9,2,1/E:(2,3)/CRV:7.3,8.2,9.3,14.3,16.1/rA:41O1NCCCCCCC3CCCCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;;;s1s2s7;s8;s8;s7;s10;s11;s12;s14s15;s3;s4;s4;s5;s5;s5;s6;s6;s6;s2;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6236930 0.2303211 0.1836570 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= 10731 NPrTT= 53061 LenC2= 9544 LenP2D= 30153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.44D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -677.070965138976 -677.072654868439 -0.001689729463 -677.331439972088 -0.258785103649 -676.359427087872 0.972012884216 -677.416387950457 -1.056960862585 -677.500381148747 -0.083993198289 -677.502852890802 -0.002471742056 -677.503406330618 -0.000553439816 -677.503446772835 -0.000040442217 -677.503450542333 -0.000003769498 -677.503487733246 -0.000037190912 -677.503487828649 -0.000000095404 -677.503487919151 -0.000000090502 -677.503488066624 -0.000000147473 -677.503488078067 -0.000000011443 -677.503488079244 -0.000000001177 -677.503488079317 -0.000000000073 -677.503488079330 -0.000000000013 -677.503488079 18 6.737977689977e+02 -3.742713058924e+03 1.307082413197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283758. IVT= 153808 IEndB= 153808 NGot= 939524096 MDV= 693937199 LenX= 693937199 LenY= 693892658 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141834. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 2.97D+02 8.12D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 1.02D+02 2.95D+00. 123 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 1.71D-01 3.82D-02. 123 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 5.93D-05 5.97D-04. 53 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 2.13D-09 4.20D-06. 3 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 4.83D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 548 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.335 18.521 159.428 10.411 0.428 125.625 353.807 34.798 242.163 39.358 4.318 212.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2727.900S 2017-10-24T13:29:42.000+02:00 -18.71559 -14.01227 -9.98680 -9.92413 -9.92286 -9.92119 -9.92119 -9.91640 -9.90855 -9.90614 -9.90183 -9.89786 -9.89657 -9.88544 -9.88319 -9.87140 -0.92878 -0.82964 -0.74991 -0.73300 -0.71662 -0.70142 -0.66957 -0.63245 -0.61605 -0.60858 -0.57691 -0.55460 -0.52252 -0.52146 -0.50338 -0.47245 -0.44633 -0.43831 -0.41841 -0.41112 -0.39910 -0.39206 -0.39080 -0.38241 -0.38053 -0.37371 -0.36868 -0.35941 -0.34495 -0.33557 -0.33150 -0.32708 -0.32318 -0.31374 -0.31163 -0.30720 -0.30064 -0.29282 -0.28502 -0.28302 -0.28251 -0.28135 -0.23027 -0.22604 -0.20267 -0.18744 -0.02917 -0.02356 -0.00839 0.05064 0.07827 0.08593 0.08856 0.09669 0.10446 0.11352 0.11839 0.11963 0.12448 0.13234 0.13375 0.13598 0.14091 0.14244 0.15005 0.15317 0.15932 0.16529 0.16750 0.17053 0.17546 0.17732 0.18356 0.18472 0.19249 0.19387 0.19876 0.20200 0.20719 0.21481 0.21712 0.22335 0.23311 0.23739 0.24516 0.25700 0.26401 0.26728 0.27027 0.27416 0.28129 0.29065 0.29431 0.30239 0.30499 0.31558 0.32064 0.32667 0.33013 0.33421 0.33615 0.34617 0.35051 0.35075 0.35790 0.36828 0.37757 0.39882 0.40168 0.41195 0.41571 0.42061 0.43403 0.43832 0.44259 0.45685 0.46234 0.47085 0.47538 0.48388 0.49210 0.49897 0.51643 0.53401 0.54297 0.55255 0.58460 0.58871 0.63415 0.64427 0.66724 0.69584 0.72477 0.76141 0.79692 0.81372 0.82826 0.84886 0.85483 0.88013 0.89138 0.90650 0.92004 0.94373 0.94787 0.96613 0.97703 0.99009 0.99252 1.00481 1.02951 1.03274 1.04542 1.06718 1.07129 1.07904 1.09826 1.10214 1.11614 1.12995 1.13876 1.14345 1.15326 1.16832 1.17164 1.17697 1.21397 1.23046 1.23779 1.27481 1.30349 1.32613 1.36082 1.36675 1.40689 1.44112 1.48617 1.72908 22.35510 22.43363 22.49494 22.51650 22.57632 22.59822 22.61851 22.63747 22.64708 22.65926 22.66487 22.67259 22.67521 22.75417 31.51004 41.58897 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289932 -0.366584 -0.021242 -0.405130 -0.696655 -0.684179 -0.490343 -0.344122 0.211979 -0.351615 -0.418001 -0.461694 -0.692929 -0.302225 -0.289642 0.105526 0.195323 0.254124 0.208054 0.218573 0.200040 0.209962 0.209864 0.232461 0.205216 0.322118 0.230310 0.245340 0.192194 0.208569 0.196109 0.195152 0.202457 0.207388 0.222017 0.236312 0.218424 0.211647 0.210408 0.229491 0.235232 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 O N C C C C C C C C C C C C C C -0.289932 -0.044466 0.174081 0.057048 -0.068080 -0.036637 -0.014693 0.056640 0.211979 0.039646 -0.008156 -0.003364 -0.052449 -0.072734 -0.054410 0.105526 0.00000 1.77693745e+00 -2.43949615e-01 4.17240731e-01 2.17334794e+02 1.85211459e+01 1.59427795e+02 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