Gaussian 09 GINC-KIMIK2077 CBGUSER 000295421 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:12,19,17,18,8,15,16,6,9,10,7,13,11,14,5,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,14.3/rA:42OOONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s1s8;s4;s2s10;s4;s3s11;s3;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28884.inp" -scrdir="/scratch/" chk=000295421.chk nprocshared=4 mem=3GB #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 000295421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 5 9 11 37 13 14 7 10 12 6 7 20 8 21 22 23 24 9 25 26 27 28 11 29 30 13 31 32 33 34 35 36 15 16 17 38 18 39 19 40 19 41 42 1.4504 1.451 1.431 0.9824 1.4598 1.377 1.4963 1.4963 1.4923 1.5381 1.5438 1.1089 1.5373 1.1109 1.1028 1.1115 1.1143 1.5355 1.1024 1.1056 1.1011 1.1015 1.5452 1.1111 1.1115 1.5367 1.1171 1.1027 1.1001 1.102 1.1147 1.1025 1.3996 1.4113 1.4007 1.0838 1.3904 1.0865 1.3951 1.0903 1.404 1.0904 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 5 11 13 7 7 10 1 1 1 6 6 7 5 5 5 8 8 21 4 4 4 5 5 23 6 6 6 9 9 25 1 1 1 8 8 27 4 4 4 11 11 29 2 2 2 10 10 13 4 4 4 32 32 33 3 3 3 11 11 35 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 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 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 16 16 16 17 17 17 18 18 18 19 19 19 9 37 14 10 12 12 6 7 20 7 20 20 8 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 13 31 13 31 31 32 33 34 33 34 34 11 35 36 35 36 36 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 109.894 110.6097 117.9461 111.2721 111.3256 111.2093 106.5063 106.6887 103.6095 113.9288 113.2687 111.9042 105.5635 111.2417 110.7128 111.9629 111.1922 106.2599 109.0765 113.8616 109.8383 108.6513 109.4654 105.8487 105.5299 111.2384 111.1887 111.5267 111.0697 106.3822 107.8521 104.1617 106.7342 113.9725 113.0459 110.3888 107.0524 112.6268 113.3064 108.244 109.7263 105.7941 109.0437 110.1072 102.7487 113.3332 111.2097 109.8764 109.1052 114.8742 108.9738 107.9372 107.1069 108.5689 104.7488 108.7505 108.6163 111.1033 111.7897 111.5369 125.4427 112.5897 121.9675 118.1762 121.8686 119.9512 118.4416 119.6747 121.8835 120.8587 119.2264 119.9148 120.5967 119.7093 119.694 119.9589 120.2247 119.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 9 9 9 5 5 5 37 37 37 14 14 14 13 13 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 10 10 10 31 31 31 3 3 16 16 3 3 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 9 9 9 11 11 11 13 13 13 14 14 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 20 8 27 28 10 13 31 11 35 36 15 16 5 23 24 5 23 24 11 29 30 11 29 30 32 33 34 32 33 34 8 21 22 8 21 22 8 21 22 4 23 24 4 23 24 4 23 24 9 25 26 9 25 26 9 25 26 1 27 28 1 27 28 1 27 28 2 13 31 2 13 31 2 13 31 3 35 36 3 35 36 3 35 36 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 42 -22.3825 99.6554 -142.0963 16.029 137.4616 -105.7263 -68.9345 55.9954 172.9987 -177.3702 -58.518 63.0445 -3.1384 176.8085 153.391 -85.0761 33.4167 -81.9456 39.5873 158.0801 -109.4375 131.7062 11.664 125.8337 6.9774 -113.0648 57.5153 -63.8068 174.1486 -177.786 60.8919 -61.1527 19.6066 141.2617 -100.8245 -97.7274 23.9278 141.8416 132.8461 -105.4988 12.415 164.5127 39.8679 -75.2831 -78.2588 157.0964 41.9454 51.8499 -72.7949 172.0541 -9.978 -131.0818 110.5463 -131.1656 107.7306 -10.6414 110.1386 -10.9652 -129.3372 -3.0361 -118.1558 114.7225 117.8799 2.7602 -124.3615 -123.6383 121.2421 -5.8797 -168.922 68.0553 -56.3174 -47.2654 -170.2881 65.3392 67.7366 -55.2861 -179.6589 -72.6658 170.0828 44.7694 49.7684 -67.483 167.2036 174.8619 57.6105 -67.7029 -179.9802 -0.7154 0.0776 179.3424 -179.9973 0.1784 -0.0483 -179.8726 -0.1772 179.7024 -179.4566 0.423 0.1165 -179.8921 179.9368 -0.0719 0.2481 179.9981 -179.6307 0.1193 -0.2168 -179.9679 179.7918 0.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11840 LenP2D= 37978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00155 0.00251 0.00376 0.00406 0.00464 0.00540 0.00621 0.00691 0.01343 0.01853 0.01989 0.02030 0.02069 0.02081 0.02099 0.02106 0.02118 0.02128 0.02156 0.02228 0.02948 0.03130 0.04106 0.04273 0.04464 0.04799 0.04924 0.05157 0.05248 0.05313 0.05394 0.05583 0.05679 0.05992 0.06315 0.06641 0.06808 0.06975 0.07073 0.07275 0.07405 0.07487 0.07953 0.09173 0.09472 0.09834 0.10919 0.11224 0.11535 0.12827 0.13131 0.13560 0.15466 0.15886 0.15962 0.16000 0.16003 0.16010 0.16021 0.16086 0.16106 0.16451 0.17439 0.18755 0.19528 0.20461 0.21566 0.21681 0.22003 0.22024 0.23142 0.23685 0.24515 0.25288 0.26193 0.26947 0.27629 0.28207 0.28812 0.28977 0.29506 0.30898 0.31987 0.32164 0.32430 0.32453 0.32458 0.32618 0.32726 0.32821 0.33014 0.33233 0.33346 0.33425 0.33470 0.33528 0.33574 0.33667 0.33729 0.33927 0.34514 0.34771 0.34813 0.35199 0.35262 0.35641 0.35800 0.36905 0.37581 0.38632 0.41041 0.41720 0.42142 0.45165 0.45744 0.45952 0.48716 0.50850 0.52860 RFO step: Lambda=-2.68370602D-08. 1 2 0.00156911 0.00000081 0.00000036 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.82426 2.80391 2.77840 1.87696 2.79480 2.65568 2.80809 2.80337 2.79724 2.92659 2.92136 2.09106 2.93291 2.08432 2.08910 2.10894 2.08897 2.91223 2.08487 2.08843 2.09809 2.08512 2.93080 2.10772 2.08844 2.89600 2.08724 2.08511 2.11279 2.08618 2.09156 2.09235 2.67748 2.67800 2.67372 2.06690 2.66232 2.06863 2.66812 2.07101 2.67788 2.07061 2.06903 1.89547 1.86578 2.06604 1.99836 1.95949 1.95947 1.85416 1.86807 1.87233 1.98773 1.95000 1.92462 1.80723 1.93854 1.92979 1.97693 1.92128 1.88969 1.96335 1.96056 1.89844 1.88257 1.88663 1.86863 1.77905 1.96706 1.93073 1.96744 1.93037 1.88838 1.84310 1.91025 1.87076 1.93803 1.99268 1.90573 1.95877 1.96705 1.89860 1.87577 1.88340 1.87682 1.92495 1.93279 1.82567 1.95978 1.92325 1.89247 1.92624 1.96180 1.92818 1.88501 1.87545 1.88432 1.83993 1.92818 1.90885 1.91444 1.93408 1.93618 2.16519 2.01611 2.10188 2.07989 2.11400 2.08929 2.08849 2.07522 2.11947 2.10991 2.07881 2.09447 2.10394 2.08364 2.09561 2.08225 2.10058 2.10035 -0.03218 2.09762 -2.12005 -0.37226 1.71515 -2.50328 -1.34795 0.83225 2.86758 -3.12803 -1.06105 1.07492 0.01165 -3.13321 2.64519 -1.50977 0.55564 -1.37707 0.75115 2.81656 -2.62029 1.54219 -0.53752 1.40196 -0.71874 -2.79845 0.96711 -1.13843 3.03874 -3.03520 1.14245 -0.96357 0.41739 2.54480 -1.64003 -1.63437 0.49303 2.59139 2.45385 -1.70193 0.39643 2.95499 0.78313 -1.23180 -1.28448 2.82685 0.81192 0.92383 -1.24803 3.02022 -0.62635 -2.73983 1.42672 -2.72788 1.44183 -0.67480 1.43698 -0.67650 -2.79314 0.61931 -1.44967 2.66990 2.73252 0.66355 -1.50007 -1.43403 2.78018 0.61657 -3.01087 1.10761 -1.00397 -0.83870 -3.00340 1.16820 1.18067 -0.98404 -3.09562 -0.99750 -3.07366 1.06589 1.16284 -0.91332 -3.05696 -2.99115 1.21587 -0.92776 3.13860 -0.00528 0.00042 3.13973 -3.13878 0.00411 -0.00032 -3.14062 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0.00000 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00007 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00001 0.00000 0.00003 0.00000 -0.00017 0.00005 0.00003 0.00000 0.00008 0.00006 -0.00006 -0.00006 0.00003 -0.00003 0.00005 0.00005 0.00001 0.00005 0.00001 -0.00008 -0.00005 0.00000 0.00005 0.00001 0.00006 -0.00010 -0.00002 0.00001 0.00013 0.00006 -0.00005 -0.00010 -0.00004 -0.00016 -0.00002 0.00003 0.00009 0.00003 0.00005 0.00009 0.00000 0.00004 -0.00014 -0.00004 0.00006 -0.00008 0.00000 -0.00005 0.00005 0.00005 0.00003 -0.00007 0.00006 0.00002 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00084 0.00078 0.00082 -0.00066 -0.00064 -0.00058 0.00004 -0.00008 0.00001 0.00064 0.00058 0.00061 -0.00030 -0.00023 0.00002 0.00008 0.00006 0.00007 0.00013 0.00010 0.00076 0.00079 0.00072 0.00073 0.00075 0.00068 0.00024 0.00023 0.00022 0.00028 0.00027 0.00026 -0.00068 -0.00064 -0.00065 -0.00049 -0.00045 -0.00046 -0.00062 -0.00058 -0.00059 0.00019 0.00014 0.00023 0.00010 0.00005 0.00014 0.00018 0.00013 0.00022 0.00031 0.00022 0.00020 0.00032 0.00023 0.00022 0.00026 0.00017 0.00015 0.00024 0.00010 0.00026 0.00032 0.00019 0.00035 0.00027 0.00013 0.00029 0.00010 0.00014 0.00018 0.00003 0.00007 0.00011 0.00015 0.00019 0.00023 -0.00011 -0.00012 -0.00010 -0.00010 -0.00010 -0.00009 -0.00019 -0.00020 -0.00019 0.00002 -0.00003 -0.00005 -0.00009 -0.00002 -0.00003 0.00004 0.00003 0.00003 -0.00001 0.00007 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 2.82435 2.80364 2.77835 1.87696 2.79480 2.65565 2.80806 2.80338 2.79726 2.92675 2.92127 2.09106 2.93285 2.08430 2.08908 2.10895 2.08899 2.91230 2.08486 2.08844 2.09812 2.08513 2.93083 2.10768 2.08843 2.89603 2.08724 2.08511 2.11278 2.08618 2.09155 2.09234 2.67748 2.67801 2.67373 2.06690 2.66233 2.06863 2.66812 2.07101 2.67788 2.07061 2.06903 1.89547 1.86580 2.06617 1.99837 1.95949 1.95950 1.85416 1.86790 1.87238 1.98776 1.95000 1.92470 1.80729 1.93848 1.92973 1.97696 1.92126 1.88974 1.96340 1.96056 1.89849 1.88259 1.88656 1.86858 1.77904 1.96711 1.93075 1.96749 1.93028 1.88836 1.84311 1.91038 1.87082 1.93799 1.99258 1.90570 1.95861 1.96703 1.89863 1.87585 1.88343 1.87687 1.92504 1.93279 1.82571 1.95964 1.92321 1.89253 1.92616 1.96181 1.92813 1.88506 1.87549 1.88436 1.83986 1.92824 1.90886 1.91439 1.93413 1.93616 2.16518 2.01612 2.10188 2.07990 2.11398 2.08930 2.08849 2.07523 2.11947 2.10991 2.07882 2.09446 2.10394 2.08363 2.09561 2.08226 2.10058 2.10035 -0.03133 2.09841 -2.11923 -0.37292 1.71451 -2.50386 -1.34792 0.83217 2.86760 -3.12739 -1.06047 1.07553 0.01135 -3.13344 2.64522 -1.50969 0.55569 -1.37700 0.75128 2.81666 -2.61953 1.54298 -0.53680 1.40269 -0.71799 -2.79777 0.96735 -1.13820 3.03896 -3.03492 1.14272 -0.96331 0.41672 2.54416 -1.64068 -1.63486 0.49258 2.59093 2.45323 -1.70251 0.39584 2.95518 0.78327 -1.23157 -1.28438 2.82689 0.81206 0.92401 -1.24790 3.02045 -0.62605 -2.73962 1.42692 -2.72755 1.44206 -0.67459 1.43723 -0.67634 -2.79299 0.61954 -1.44957 2.67016 2.73284 0.66373 -1.49972 -1.43376 2.78031 0.61686 -3.01077 1.10775 -1.00379 -0.83867 -3.00333 1.16831 1.18081 -0.98385 -3.09540 -0.99761 -3.07378 1.06578 1.16274 -0.91343 -3.05705 -2.99134 1.21568 -0.92795 3.13862 -0.00531 0.00038 3.13963 -3.13880 0.00408 -0.00028 -3.14059 -0.00052 3.13994 -3.13981 0.00065 0.00031 -3.14018 3.14060 0.00010 0.00056 3.14051 -3.13990 0.00005 -0.00045 -3.14040 3.14003 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.005935 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.583185e-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 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 5 9 11 37 13 14 7 10 12 6 7 20 8 21 22 23 24 9 25 26 27 28 11 29 30 13 31 32 33 34 35 36 15 16 17 38 18 39 19 40 19 41 42 1.4945 1.4838 1.4703 0.9932 1.4789 1.4053 1.486 1.4835 1.4802 1.5487 1.5459 1.1065 1.552 1.103 1.1055 1.116 1.1054 1.5411 1.1033 1.1051 1.1103 1.1034 1.5509 1.1154 1.1052 1.5325 1.1045 1.1034 1.118 1.104 1.1068 1.1072 1.4169 1.4171 1.4149 1.0938 1.4088 1.0947 1.4119 1.0959 1.4171 1.0957 1.0949 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 5 11 13 7 7 10 1 1 1 6 6 7 5 5 5 8 8 21 4 4 4 5 5 23 6 6 6 9 9 25 1 1 1 8 8 27 4 4 4 11 11 29 2 2 2 10 10 13 4 4 4 32 32 33 3 3 3 11 11 35 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 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 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 16 16 16 17 17 17 18 18 18 19 19 19 9 37 14 10 12 12 6 7 20 7 20 20 8 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 10 13 31 13 31 31 32 33 34 33 34 34 11 35 36 35 36 36 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 108.6025 106.9016 118.3754 114.4977 112.2706 112.2693 106.2355 107.0325 107.2764 113.8888 111.7267 110.2727 103.5468 111.0701 110.5687 113.2699 110.0815 108.2713 112.4918 112.3315 108.7726 107.8636 108.0961 107.0646 101.9319 112.7043 110.623 112.7259 110.6021 108.1961 105.6021 109.4492 107.1864 111.041 114.1719 109.1905 112.2295 112.7035 108.7819 107.4736 107.9107 107.5341 110.2916 110.7408 104.6032 112.2873 110.194 108.4304 110.3653 112.4031 110.4767 108.0034 107.4552 107.9638 105.4204 110.4767 109.369 109.6892 110.8144 110.9347 124.0562 115.5148 120.4288 119.1692 121.1233 119.7073 119.6619 118.9011 121.4369 120.8889 119.1068 120.0043 120.5469 119.3836 120.0695 119.3044 120.3545 120.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 9 5 5 5 37 37 37 14 14 14 13 13 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 10 10 10 31 31 31 3 3 16 16 3 3 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 9 9 9 11 11 11 13 13 13 14 14 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 20 8 27 28 10 13 31 11 35 36 15 16 5 23 24 5 23 24 11 29 30 11 29 30 32 33 34 32 33 34 8 21 22 8 21 22 8 21 22 4 23 24 4 23 24 4 23 24 9 25 26 9 25 26 9 25 26 1 27 28 1 27 28 1 27 28 2 13 31 2 13 31 2 13 31 3 35 36 3 35 36 3 35 36 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 -1.8435 120.185 -121.4697 -21.3288 98.2709 -143.4275 -77.232 47.6845 164.3005 -179.2229 -60.7937 61.5881 0.6674 -179.5195 151.5584 -86.5034 31.8356 -78.9005 43.0378 161.3768 -150.1315 88.3609 -30.7975 80.3267 -41.1809 -160.3394 55.411 -65.2274 174.1067 -173.9039 65.4577 -55.2082 23.9148 145.8062 -93.9667 -93.6427 28.2487 148.4758 140.595 -97.5136 22.7136 169.3082 44.8698 -70.5771 -73.5951 161.9665 46.5196 52.9314 -71.5071 173.046 -35.8873 -156.9808 81.745 -156.2957 82.6108 -38.6634 82.3328 -38.7607 -160.0349 35.4836 -83.06 152.9741 156.562 38.0184 -85.9474 -82.1637 159.2927 35.3268 -172.5102 63.4614 -57.5235 -48.0539 -172.0824 66.9327 67.6471 -56.3814 -177.3662 -57.1527 -176.1079 61.0708 66.6257 -52.3296 -175.1508 -171.3804 69.6643 -53.1569 179.8286 -0.3027 0.0243 179.893 -179.8387 0.2354 -0.0183 -179.9442 -0.0313 179.9058 -179.9019 0.0352 0.019 -179.9186 179.9429 0.0053 0.0319 179.9389 -179.9047 0.0024 -0.0256 -179.9326 179.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|42 H 1S|2S 1.13234 0.85941 0.94289 0.89529 1.20884 0.96650 1.25672 0.40419 0.16432 0.44225 1.13228 0.85953 0.94181 0.89679 1.10291 1.19834 1.16532 0.33218 0.43526 0.35983 1.13225 0.85940 0.93590 0.91539 1.28402 1.05328 1.12073 0.45104 0.25098 0.29726 1.15949 0.83081 0.83507 0.77462 0.89632 0.89984 1.18816 0.06128 0.05125 0.40795 1.17449 0.81395 0.75105 0.52338 0.89296 0.80982 0.83684 0.15388 0.04002 0.02877 1.17428 0.81411 0.72734 0.63312 0.90776 0.85835 0.90520 0.19534 0.08351 0.17970 1.17437 0.81407 0.73383 0.66262 0.93336 0.80545 0.88678 0.16742 0.07014 0.17663 1.17426 0.81422 0.72575 0.61828 0.92398 0.87349 0.88268 0.19750 0.13176 0.14306 1.17441 0.81418 0.74954 0.58787 0.87990 0.78741 0.92646 0.15004 0.09370 0.14540 1.17435 0.81414 0.73363 0.65704 0.80946 0.93122 0.88871 0.05727 0.19538 0.16469 1.17448 0.81392 0.74940 0.53748 0.77761 0.84303 0.92032 0.00419 0.11555 0.17189 1.17429 0.81427 0.73659 0.69419 0.85754 0.88021 0.94141 0.15172 0.17633 0.22520 1.17439 0.81400 0.74623 0.64442 0.95939 0.89203 0.74463 0.22168 0.10322 0.05161 1.17442 0.81400 0.77991 0.26199 0.81085 0.77330 0.97025 0.17903 -0.04149 -0.13374 1.17427 0.81413 0.74762 0.50118 0.81747 0.91431 0.93004 0.26288 0.03166 0.17631 1.17432 0.81408 0.74989 0.54409 0.79754 0.92783 0.91756 0.23444 0.10772 0.15203 1.17439 0.81409 0.75472 0.52466 0.76456 0.91355 0.93995 0.22397 0.06578 0.05020 1.17440 0.81413 0.75748 0.50961 0.76178 0.91205 0.94337 0.22620 -0.01110 0.10788 1.17436 0.81417 0.75245 0.51979 0.78909 0.93110 0.91078 0.24341 0.15266 -0.02515 0.52010 0.25028 0.51923 0.26929 0.51667 0.25069 0.51232 0.26437 0.51397 0.24593 0.51601 0.24946 0.51391 0.22750 0.51944 0.26906 0.52022 0.27109 0.51155 0.25482 0.51113 0.26297 0.51108 0.25953 0.51573 0.25782 0.51584 0.27637 0.51499 0.25218 0.51436 0.27500 0.51409 0.24127 0.48932 0.16851 0.52003 0.21340 0.51539 0.22754 0.51851 0.25117 0.51849 0.24990 0.51923 0.24643 -0.8033 1.5553 0.4952 1.8191 -126.0029 -114.5775 -107.7289 -10.1094 5.0558 4.7655 -9.8998 1.5256 8.3742 -10.1094 5.0558 4.7655 -69.5007 46.2762 -28.1440 6.0112 -14.9000 1.8297 -29.3914 2.5037 -20.9762 -0.2294 -3416.9652 -3395.1418 -696.6215 285.6539 -97.0645 140.0406 131.4420 -142.3435 81.3510 -1052.7199 -626.3248 -645.4547 65.2386 -6.8894 92.8397 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 0 242.16539999999986 AuxInfo=1/0/N:12,19,17,18,8,15,16,6,9,10,7,13,11,14,5,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,14.3/rA:42OOONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s1s8;s4;s2s10;s4;s3s11;s3;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.333862 0.000000 6.263065 2.789563 0.000000 3.781024 3.797044 3.705139 0.000000 1.494536 6.142965 5.126701 2.521025 0.000000 2.434400 6.271541 4.609467 3.210603 1.548684 0.000000 2.444792 4.947431 4.390639 1.485976 1.545916 2.593713 0.000000 2.409668 7.139997 5.223617 4.309849 2.435828 1.552030 3.314872 0.000000 1.483768 8.028059 6.467997 4.758060 2.418677 2.402655 3.480263 1.541085 0.000000 4.926605 2.479635 2.964533 1.483480 3.808261 4.276448 2.497397 5.155844 5.780493 0.000000 6.136995 1.470266 2.396068 2.519301 4.841317 4.965886 3.804348 5.996773 6.856595 1.550914 0.000000 4.366395 4.409312 4.931671 1.480238 3.181836 4.146881 2.463014 5.388544 5.570262 2.460922 3.193692 0.000000 6.155724 2.471056 1.478946 3.067657 4.808906 4.448347 4.147311 5.457975 6.579198 2.560600 1.532498 3.990004 0.000000 6.703883 4.113916 1.405325 4.753424 5.656147 4.772641 5.227355 5.179532 6.603863 4.259608 3.726785 6.025784 2.477443 0.000000 7.045409 4.998887 2.492496 5.281745 5.922065 4.812070 5.812086 5.360762 6.841464 5.084877 4.400319 6.410569 2.904470 1.416860 0.000000 7.214045 4.900070 2.387237 5.689629 6.391995 5.495904 5.913950 5.521804 6.943246 5.081157 4.769097 7.065748 3.748076 1.417135 2.459596 0.000000 7.837970 6.334679 3.759092 6.557474 6.858214 5.564828 6.920011 5.854465 7.387298 6.421792 5.805520 7.717746 4.318523 2.442023 1.414873 2.824219 0.000000 7.986925 6.254226 3.689061 6.884747 7.262851 6.160491 7.002384 6.000939 7.480108 6.415477 6.084548 8.262615 4.919230 2.443189 2.831936 1.408838 2.441339 0.000000 8.282787 6.878956 4.232981 7.270350 7.480493 6.198633 7.458224 6.162510 7.695599 7.001098 6.530036 8.559130 5.158447 2.830391 2.458955 2.454030 1.411908 1.417073 0.000000 2.107215 6.477916 5.732035 2.735561 1.106543 2.211696 2.190825 3.334834 3.149475 4.192135 5.098201 2.868465 5.143755 6.318899 6.439330 7.204453 7.418436 8.084448 8.188689 0.000000 3.338506 5.384334 3.568163 2.842034 2.200723 1.102976 2.665619 2.231128 3.378951 3.660525 4.107620 3.960147 3.412983 3.731188 3.784507 4.579855 4.666663 5.326390 5.372150 2.817428 0.000000 2.980186 6.995176 5.321952 3.922466 2.196262 1.105503 3.483241 2.192984 2.827944 5.100450 5.618951 4.599974 4.986293 5.361666 5.117407 6.181487 5.755365 6.711881 6.526103 2.381612 1.789765 0.000000 2.535583 5.476518 5.316656 2.171132 2.166508 3.510135 1.116001 4.042973 3.817654 3.015690 4.468636 2.642119 5.070423 6.238987 6.898127 6.848978 8.014374 7.969311 8.504390 2.581993 3.746468 4.328765 0.000000 2.750021 4.825781 3.931671 2.118341 2.161819 2.719189 1.105437 3.015891 3.417105 2.559927 3.866203 3.385568 4.071419 4.678421 5.439505 5.146255 6.469257 6.224066 6.822396 3.084142 2.645894 3.780205 1.786474 0.000000 3.368395 7.846170 5.663888 5.235866 3.406155 2.224365 4.368055 1.103264 2.214905 6.041661 6.715811 6.312606 5.965920 5.347773 5.324017 5.607641 5.558435 5.829510 5.810323 4.172193 2.760939 2.454266 5.137492 4.046185 0.000000 2.851960 6.656795 4.706944 4.228823 2.863232 2.199639 3.220708 1.105148 2.189720 4.783340 5.677277 5.488020 5.197312 4.689544 5.132185 4.828380 5.651822 5.379237 5.772755 3.915947 2.471860 3.090806 3.936286 2.569037 1.788862 0.000000 2.128686 8.870867 7.262106 5.478937 2.993139 2.847742 4.307432 2.199150 1.110263 6.629913 7.619787 6.128465 7.260320 7.311584 7.364162 7.719053 7.818035 8.150194 8.202226 3.415492 3.915226 2.841042 4.631627 4.406054 2.458750 3.093805 0.000000 2.094415 8.535558 6.995395 5.428613 3.277827 3.375815 4.034859 2.232711 1.103398 6.297981 7.479259 6.293492 7.275281 7.122725 7.498677 7.269173 7.986204 7.771952 8.121507 4.072356 4.241495 3.902291 4.191626 3.778597 2.784998 2.461122 1.804315 0.000000 5.447909 2.609906 3.877336 2.173009 4.479778 5.194844 3.034659 6.015247 6.454009 1.115356 2.165218 2.634147 3.495318 5.229750 6.127428 5.952045 7.471036 7.325152 8.001245 4.778332 4.692976 6.024900 3.166204 3.170274 6.967007 5.609200 7.327660 6.880368 0.000000 4.811569 2.769070 2.566698 2.116079 3.874991 4.161357 2.553811 4.738415 5.464760 1.105155 2.163546 3.381098 2.752476 3.765107 4.795084 4.334680 6.032077 5.672608 6.411586 4.518732 3.527750 5.120374 3.134829 2.128658 5.596576 4.160472 6.412083 5.849667 1.791120 0.000000 6.509611 2.049515 3.355620 2.765638 5.141446 5.381142 4.221032 6.590637 7.350757 2.192708 1.104520 2.909314 2.153788 4.585034 5.022767 5.740689 6.435380 7.002694 7.308931 5.162175 4.594991 5.881855 4.796023 4.537602 7.314480 6.419262 8.018764 8.058218 2.545971 3.085556 0.000000 3.991660 5.410620 5.603308 2.131986 2.849594 3.873494 2.690383 5.188115 5.209949 3.415590 4.099172 1.103394 4.628896 6.541180 6.747345 7.615480 7.972685 8.711204 8.878865 2.185310 3.914571 4.107015 2.853584 3.750505 6.061738 5.503734 5.591386 6.026537 3.700790 4.222837 3.772206 0.000000 4.647898 4.727797 5.620200 2.168549 3.736983 4.926554 2.804759 6.000120 5.984846 2.804977 3.758633 1.118042 4.807379 6.805553 7.335587 7.736387 8.654867 8.990822 9.410083 3.469038 4.838528 5.461948 2.532364 3.684081 7.002370 6.013704 6.597502 6.570939 2.531925 3.675791 3.502741 1.797240 0.000000 5.383549 4.028476 4.894196 2.133810 4.095084 4.824105 3.419466 6.169134 6.507241 2.689266 2.867455 1.103958 3.724631 6.023753 6.319102 7.177106 7.673852 8.385907 8.613054 3.727791 4.454363 5.176454 3.706380 4.228049 7.014046 6.263339 7.027824 7.280042 2.832224 3.750506 2.231043 1.779597 1.797243 0.000000 5.404040 3.423669 2.134844 2.672107 4.000807 3.529193 3.644844 4.690599 5.792518 2.745086 2.171753 3.586045 1.106804 2.788190 2.875562 4.107470 4.228739 5.138279 5.197369 4.263547 2.514664 3.949767 4.656850 3.718786 5.171089 4.622272 6.372623 6.590070 3.791314 3.002026 2.551123 3.994220 4.552755 3.448203 0.000000 7.168029 2.751533 2.121176 4.040023 5.779469 5.325978 5.204783 6.379918 7.554529 3.522946 2.186410 4.751666 1.107222 2.776915 2.881777 4.087986 4.232791 5.122758 5.191469 6.013831 4.271080 5.720933 6.117004 5.174961 6.782886 6.170255 8.169211 8.291149 4.333525 3.790170 2.458623 5.353383 5.590671 4.270277 1.823922 0.000000 7.379664 0.993244 2.292439 4.136632 6.270853 6.252795 5.084837 6.942036 7.924912 2.771972 1.999334 5.005686 2.534041 3.535350 4.604179 4.110967 5.852989 5.473370 6.226334 6.756304 5.328344 7.043991 5.675096 4.747407 7.590402 6.342538 8.815607 8.356653 3.043020 2.656954 2.855299 5.975745 5.345881 4.772540 3.549655 2.876051 0.000000 6.970273 4.894683 2.778566 4.978656 5.713405 4.669032 5.684854 5.503203 6.903282 4.937574 4.117308 5.919428 2.591315 2.192217 1.093755 3.456545 2.175311 3.925623 3.444485 6.052914 3.639916 4.820835 6.774308 5.520667 5.522208 5.450272 7.340758 7.682095 5.982227 4.886115 4.521619 6.183063 6.917046 5.711880 2.371051 2.393040 4.715050 0.000000 7.247155 4.672663 2.570285 5.683722 6.523811 5.836072 5.835763 5.764936 7.065794 4.889644 4.749680 7.083172 4.046831 2.169345 3.442134 1.094671 3.918701 2.189028 3.454181 7.398819 4.981850 6.657460 6.652360 4.965962 5.992233 4.919399 7.947709 7.267193 5.617778 4.010789 5.804456 7.733706 7.614116 7.253365 4.537402 4.511092 3.780072 4.350749 0.000000 8.327132 7.114559 4.654906 7.166759 7.327121 5.960807 7.559507 6.326870 7.830887 7.173749 6.495547 8.217239 4.968275 3.432004 2.170595 3.920137 1.095932 3.437230 2.177637 7.777530 5.133830 5.951170 8.671500 7.216367 5.914341 6.291444 8.124039 8.503752 8.243695 6.889622 6.994163 8.363179 9.217469 8.121685 4.745948 4.756977 6.726054 2.490020 5.014570 0.000000 8.575701 6.987275 4.554469 7.694321 7.991562 6.925974 7.693801 6.566746 7.986343 7.164231 6.935893 9.112364 5.879531 3.433677 3.927642 2.168010 3.436648 1.095720 2.182814 8.881400 6.172263 7.526653 8.597701 6.822038 6.361992 5.850635 8.685905 8.142759 8.007810 6.323162 7.905724 9.585889 9.773816 9.291496 6.139819 6.120295 6.131190 5.021340 2.517480 4.346679 0.000000 9.059291 7.960718 5.327591 8.298680 8.338913 6.984467 8.418999 6.826404 8.341165 8.078268 7.619776 9.584089 6.231021 3.925271 3.450469 3.445798 2.180518 2.185030 1.094881 9.047463 6.240483 7.228599 9.463269 7.771136 6.329854 6.482161 8.771350 8.727227 9.083281 7.471867 8.381483 9.853079 10.449464 9.651201 6.225233 6.219984 7.295483 4.346402 4.361821 2.513245 2.519161 0.000000 0.4011292 0.2385815 0.1662685 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11498 LenP2D= 36204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.299708213912 -864.391664875729 -0.091956661817 -864.595339385133 -0.203674509404 -864.604027959002 -0.008688573869 -864.617499704169 -0.013471745166 -864.618608380479 -0.001108676311 -864.618652175812 -0.000043795333 -864.618659386656 -0.000007210843 -864.618596578207 0.000062808448 -864.618596868899 -0.000000290692 -864.618597002290 -0.000000133391 -864.618597196581 -0.000000194290 -864.618597205511 -0.000000008930 -864.618597205974 -0.000000000464 -864.618597205955 0.000000000019 -864.618597205985 -0.000000000030 -864.618597206 16 8.610427019853e+02 -5.103309941265e+03 1.834321717603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16023372e-01 6.11886227e-01 1.94815346e-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 42 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019091625 0.001751480 -0.003848720 -0.024775304 -0.019575173 -0.000973877 0.000603570 -0.012366401 0.000002085 0.002864965 -0.004119628 -0.024337766 0.001890350 -0.007656131 -0.006959519 -0.000603580 -0.008460068 0.012164097 -0.001513115 -0.001821640 0.011365931 -0.010553567 0.011745475 0.002549826 0.005127601 0.007290950 -0.007853792 0.001674358 -0.000753213 0.011730594 0.004365262 -0.001022492 0.007309988 -0.001892968 0.005330692 0.014879536 0.010858984 -0.002805840 0.001521789 -0.001835209 -0.001946359 -0.013530281 -0.000240073 -0.001818562 0.004024660 -0.000623939 0.001625464 0.002174088 -0.001661963 0.006775274 0.008526246 -0.001889128 0.006060637 -0.010896627 -0.002990448 0.010188762 -0.002338169 -0.006800106 -0.004259719 0.001063905 0.010393498 0.003774781 -0.000272905 0.001548930 0.000165221 0.000099167 0.002735383 -0.003355749 -0.000291850 0.004076461 -0.003526987 0.003753408 0.000921543 0.000146499 0.000668512 0.001681251 -0.000301395 -0.000697793 -0.003741152 0.007043768 -0.000567579 -0.004854395 0.007076160 -0.001087979 0.001417688 0.002332702 0.005034779 0.002186686 0.000906597 0.002639395 0.003382038 0.007536748 -0.007557721 0.001432006 -0.000191228 -0.000016888 0.000010402 -0.000604241 -0.009705861 -0.000493500 -0.001764924 0.000334705 -0.009229320 -0.006940021 0.000058776 -0.000181715 -0.003130047 0.004683028 -0.001988509 0.004318716 -0.005636894 0.001055269 -0.002768824 0.005828998 0.000918556 -0.003934909 -0.002875674 -0.000424500 0.002292526 0.002982732 -0.000479618 0.001364853 -0.003490881 -0.001464319 0.005396248 -0.000455470 0.024775304 0.006448286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.641785285340 -864.641820187055 -0.000034901715 -864.642109790993 -0.000289603938 -864.642108596279 0.000001194714 -864.642110554262 -0.000001957983 -864.642110554583 -0.000000000320 -864.642110600115 -0.000000045532 -864.642110601760 -0.000000001646 -864.642110601860 -0.000000000100 -864.642110601836 0.000000000024 -864.642110602 10 8.603050188327e+02 -4.953463925045e+03 1.759828455119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799324 -18.754832 -18.748096 -13.994866 -9.970753 -9.954795 -9.954478 -9.940330 -9.934611 -9.918106 -9.914666 -9.913958 -9.913491 -9.912587 -9.911481 -9.908459 -9.905744 -9.898596 -9.895576 -0.974917 -0.923659 -0.919855 -0.837787 -0.778131 -0.712660 -0.705736 -0.685098 -0.681531 -0.666025 -0.635282 -0.619612 -0.574754 -0.553622 -0.543346 -0.531409 -0.519259 -0.503186 -0.488132 -0.452647 -0.447229 -0.439886 -0.434068 -0.428572 -0.422965 -0.411777 -0.408931 -0.396778 -0.388458 -0.380292 -0.379424 -0.367552 -0.358532 -0.352615 -0.345560 -0.335903 -0.334530 -0.328630 -0.325786 -0.319092 -0.312455 -0.307280 -0.293181 -0.289785 -0.285419 -0.282191 -0.272423 -0.258589 -0.231982 -0.221047 -0.199824 -0.191901 -0.166536 -0.043550 -0.031106 0.026323 0.054553 0.068361 0.076612 0.085900 0.089168 0.093444 0.094719 0.099079 0.105232 0.109748 0.114654 0.119151 0.123429 0.128574 0.132889 0.138446 0.139812 0.140415 0.146528 0.153282 0.155617 0.162014 0.165704 0.168755 0.175724 0.184539 0.193263 0.194755 0.202141 0.210149 0.214841 0.219489 0.222485 0.228429 0.232613 0.239882 0.243952 0.257399 0.260638 0.269620 0.270908 0.272887 0.280350 0.285523 0.288872 0.301641 0.314591 0.320415 0.325875 0.332801 0.337941 0.342658 0.351454 0.353314 0.355860 0.363350 0.365611 0.371269 0.376764 0.380288 0.392752 0.397463 0.400658 0.402659 0.413008 0.416138 0.420039 0.427937 0.437526 0.440198 0.453285 0.454657 0.464376 0.468266 0.474051 0.480164 0.482177 0.490034 0.511435 0.522347 0.545034 0.555889 0.597895 0.600953 0.614578 0.630752 0.645770 0.656309 0.660578 0.702060 0.730950 0.751242 0.797163 0.806903 0.821344 0.833445 0.854889 0.869977 0.888968 0.895811 0.900004 0.910324 0.917259 0.927654 0.942068 0.950977 0.953560 0.967341 0.982377 0.990503 0.996389 0.997671 1.020610 1.034069 1.059037 1.066856 1.079384 1.080747 1.092217 1.099687 1.115751 1.132950 1.161244 1.163972 1.172021 1.174220 1.178287 1.202237 1.245727 1.265271 1.295795 1.310711 1.335627 1.354238 1.376365 1.402714 1.423786 1.489123 1.545601 1.722936 1.772414 1.813486 22.273504 22.453995 22.491982 22.525352 22.532504 22.549343 22.563608 22.608028 22.609887 22.627330 22.649730 22.658246 22.666672 22.675479 22.765030 31.528588 41.517797 41.557967 41.564065 29.116229 29.118492 29.118191 22.050125 15.957244 15.957878 15.958463 15.959505 15.959630 15.957435 15.957382 15.957371 15.956060 15.956306 15.954986 15.954802 15.956238 15.957686 15.956950 2.498778 2.536918 2.362568 1.764230 1.545535 1.654299 1.618016 1.546530 1.609289 1.695761 1.502863 1.537388 1.599272 1.499891 1.543680 1.452729 1.575120 1.433382 1.294511 1.296763 1.176517 1.250389 1.189648 1.220434 1.240216 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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 42 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|42 H 1S|2S 1.13243 0.85933 0.94847 0.91226 1.15412 0.97754 1.26341 0.38275 0.22095 0.42425 1.13236 0.85946 0.94615 0.91596 1.15916 1.13932 1.13672 0.39895 0.40275 0.35480 1.13229 0.85941 0.93745 0.91340 1.25796 1.04290 1.13706 0.42844 0.26208 0.34644 1.15936 0.83100 0.82423 0.74604 0.96139 1.01074 1.04540 0.14296 0.17639 0.22727 1.17451 0.81398 0.74770 0.54667 0.77676 0.87600 0.87051 0.07464 0.02384 0.12676 1.17430 0.81419 0.72637 0.63908 0.91515 0.85116 0.89678 0.21438 0.08572 0.14238 1.17437 0.81412 0.73681 0.62403 0.88089 0.86875 0.87515 0.14729 0.12396 0.13422 1.17430 0.81428 0.72800 0.61482 0.86325 0.90056 0.89869 0.08275 0.21747 0.17358 1.17446 0.81422 0.74794 0.59985 0.89913 0.71215 0.96086 0.10672 0.05998 0.21946 1.17435 0.81415 0.73384 0.62993 0.82167 0.94126 0.86628 0.05381 0.20339 0.13676 1.17446 0.81394 0.74310 0.56554 0.81077 0.87194 0.85770 0.03011 0.13230 0.13985 1.17429 0.81430 0.73398 0.69618 0.91433 0.86105 0.90180 0.19527 0.15417 0.18210 1.17441 0.81410 0.74689 0.62965 0.94862 0.85249 0.78824 0.18742 0.09013 0.08626 1.17448 0.81405 0.77855 0.28587 0.80187 0.76564 0.96002 0.15157 -0.01304 -0.11316 1.17432 0.81418 0.74818 0.52086 0.82141 0.90271 0.91270 0.24425 0.06835 0.13989 1.17435 0.81414 0.74971 0.54513 0.80775 0.89764 0.92226 0.21894 0.09557 0.16366 1.17443 0.81412 0.75499 0.53519 0.77664 0.88550 0.93727 0.20153 0.05160 0.09106 1.17443 0.81417 0.75759 0.51416 0.77776 0.88925 0.93249 0.21241 0.05022 0.07468 1.17439 0.81420 0.75263 0.52856 0.79981 0.90923 0.90244 0.23514 0.16690 -0.02652 0.52144 0.26019 0.51189 0.24848 0.51500 0.27049 0.51065 0.27350 0.51650 0.27154 0.51247 0.25644 0.51394 0.26226 0.51583 0.29233 0.51687 0.26238 0.51079 0.27009 0.51392 0.26464 0.51848 0.26018 0.51503 0.25860 0.50855 0.28896 0.51537 0.26452 0.50872 0.25923 0.51298 0.25435 0.48146 0.16753 0.51637 0.23210 0.51234 0.24097 0.51599 0.25915 0.51584 0.25579 0.51559 0.25511 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 42 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.275507 -0.445624 -0.317426 -0.124768 -0.031359 -0.459517 -0.379602 -0.467700 -0.294764 -0.375435 -0.139705 -0.627477 -0.318198 0.394154 -0.346842 -0.389154 -0.222319 -0.197159 -0.256780 0.218370 0.239636 0.214502 0.215844 0.211962 0.231098 0.223803 0.191842 0.220748 0.219129 0.221436 0.221336 0.226378 0.202487 0.220112 0.232053 0.232675 0.351012 0.251536 0.246688 0.224869 0.228369 0.229298 0.00000 -1.82305833e-01 8.97959323e-01 5.56869718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4634 2.2824 1.4154 2.7253 -129.7633 -114.9404 -105.9868 -6.7675 2.3579 -3.5652 -12.8665 1.9564 10.9101 -6.7675 2.3579 -3.5652 -87.3601 55.7851 -23.8385 18.1865 27.1098 1.5424 -25.3526 0.8687 6.3312 0.6693 -5611.0235 -3305.7935 -578.5353 363.6031 -10.1443 149.2993 -12.4911 -65.4291 42.1564 -1242.5854 -867.0169 -591.0724 -2.7228 -34.5926 103.0842 0 -864.6421106 6.462E-9 1.395E-5 -9.5659256,1.4545669,8.1113587,-5.0314429,1.7530402,-2.6506259 C01 [X(C15H23N1O3)] -0.1823058 0.8979593 0.5568697 @ -0.000002082 0.000061751 -0.000020484 0.000014198 0.000012877 0.000006731 -0.000002866 0.000002892 0.000009526 -0.000004361 -0.000002963 0.000014522 -0.000000647 -0.000036304 0.000017843 -0.000029874 0.000022208 -0.000017235 0.000003954 -0.000000521 0.000020449 -0.000016554 0.000001029 0.000049334 0.000033993 -0.000086845 0.000010558 0.000000972 0.000003292 -0.000030130 -0.000020860 -0.000026159 -0.000009682 0.000004175 -0.000017062 -0.000002586 -0.000000520 0.000015465 -0.000005462 0.000005922 0.000001370 -0.000013402 -0.000000105 0.000001662 -0.000001180 0.000005638 -0.000003907 -0.000007856 0.000002377 0.000002914 -0.000000364 0.000001740 0.000011260 -0.000001086 0.000003287 0.000002149 -0.000008195 -0.000006182 -0.000005917 0.000002592 0.000005077 -0.000003053 -0.000000138 0.000008203 -0.000001517 -0.000001508 0.000001246 -0.000000344 0.000001352 0.000001902 -0.000001134 -0.000002026 0.000000417 -0.000001475 -0.000001077 0.000005034 0.000004389 -0.000006728 0.000000678 0.000004713 0.000008297 0.000000388 0.000000771 0.000003036 0.000002761 0.000004483 0.000004483 0.000001228 0.000002306 0.000004430 -0.000001394 0.000002304 -0.000003650 -0.000004479 0.000005145 0.000001483 -0.000007291 0.000000094 0.000003160 -0.000007604 0.000000906 0.000001552 -0.000003375 -0.000001117 -0.000001328 -0.000002880 0.000001014 -0.000002017 -0.000003880 0.000005355 -0.000001302 -0.000000818 0.000000248 -0.000004886 0.000004205 0.000004927 -0.000003770 -0.000001000 0.000003912 -0.000004475 0.000006073 0.000004433 -0.000005020 0.000003303 0.000004449 -0.000003761 242.16539999999986 AuxInfo=1/0/N:12,19,17,18,8,15,16,6,9,10,7,13,11,14,5,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,14.3/rA:42OOONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s1s8;s4;s2s10;s4;s3s11;s3;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000295421 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:12,19,17,18,8,15,16,6,9,10,7,13,11,14,5,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,14.3/rA:42OOONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s1s8;s4;s2s10;s4;s3s11;s3;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-953.inp" -scrdir="/scratch/" chk=000295421-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000207 0.000049 0.078596 0.026663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.916858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.6883557616 236 548 236 72 72 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 42 42 42 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 0 242.16539999999986 AuxInfo=1/0/N:12,19,17,18,8,15,16,6,9,10,7,13,11,14,5,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,14.3/rA:42OOONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s1s8;s4;s2s10;s4;s3s11;s3;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.333861 0.000000 6.263065 2.789562 0.000000 3.781023 3.797044 3.705139 0.000000 1.494536 6.142965 5.126701 2.521025 0.000000 2.434400 6.271541 4.609467 3.210602 1.548684 0.000000 2.444792 4.947432 4.390638 1.485975 1.545915 2.593713 0.000000 2.409668 7.139997 5.223618 4.309849 2.435828 1.552030 3.314872 0.000000 1.483768 8.028059 6.467997 4.758060 2.418676 2.402655 3.480263 1.541085 0.000000 4.926604 2.479636 2.964533 1.483479 3.808260 4.276447 2.497396 5.155843 5.780493 0.000000 6.136995 1.470266 2.396068 2.519301 4.841317 4.965886 3.804348 5.996773 6.856595 1.550914 0.000000 4.366395 4.409313 4.931672 1.480239 3.181836 4.146881 2.463014 5.388544 5.570262 2.460922 3.193692 0.000000 6.155724 2.471056 1.478945 3.067658 4.808906 4.448347 4.147310 5.457975 6.579198 2.560600 1.532498 3.990005 0.000000 6.703883 4.113916 1.405326 4.753424 5.656147 4.772640 5.227355 5.179532 6.603863 4.259608 3.726785 6.025784 2.477443 0.000000 7.045408 4.998886 2.492497 5.281744 5.922064 4.812070 5.812085 5.360762 6.841464 5.084877 4.400319 6.410569 2.904469 1.416860 0.000000 7.214045 4.900069 2.387236 5.689628 6.391995 5.495903 5.913950 5.521804 6.943246 5.081157 4.769097 7.065748 3.748075 1.417135 2.459596 0.000000 7.837970 6.334678 3.759092 6.557474 6.858213 5.564828 6.920010 5.854464 7.387298 6.421792 5.805521 7.717746 4.318523 2.442024 1.414874 2.824219 0.000000 7.986926 6.254226 3.689061 6.884747 7.262850 6.160491 7.002384 6.000939 7.480108 6.415478 6.084549 8.262616 4.919230 2.443189 2.831936 1.408839 2.441339 0.000000 8.282787 6.878955 4.232982 7.270350 7.480493 6.198633 7.458224 6.162510 7.695598 7.001099 6.530036 8.559130 5.158447 2.830391 2.458955 2.454030 1.411908 1.417073 0.000000 2.107215 6.477916 5.732035 2.735561 1.106544 2.211697 2.190824 3.334834 3.149475 4.192134 5.098201 2.868465 5.143755 6.318898 6.439329 7.204453 7.418435 8.084448 8.188689 0.000000 3.338506 5.384334 3.568163 2.842034 2.200723 1.102976 2.665619 2.231128 3.378951 3.660524 4.107620 3.960147 3.412983 3.731188 3.784507 4.579855 4.666663 5.326391 5.372151 2.817428 0.000000 2.980187 6.995177 5.321953 3.922466 2.196262 1.105504 3.483241 2.192984 2.827944 5.100450 5.618952 4.599975 4.986294 5.361666 5.117407 6.181487 5.755364 6.711881 6.526103 2.381612 1.789766 0.000000 2.535582 5.476518 5.316656 2.171131 2.166508 3.510134 1.116001 4.042973 3.817653 3.015689 4.468636 2.642119 5.070423 6.238986 6.898126 6.848978 8.014374 7.969311 8.504389 2.581992 3.746467 4.328765 0.000000 2.750021 4.825781 3.931671 2.118341 2.161818 2.719189 1.105437 3.015892 3.417105 2.559926 3.866203 3.385568 4.071419 4.678421 5.439505 5.146255 6.469257 6.224067 6.822396 3.084142 2.645894 3.780206 1.786474 0.000000 3.368395 7.846170 5.663888 5.235866 3.406154 2.224365 4.368055 1.103264 2.214905 6.041660 6.715812 6.312606 5.965920 5.347772 5.324017 5.607641 5.558434 5.829510 5.810323 4.172193 2.760939 2.454266 5.137491 4.046185 0.000000 2.851960 6.656795 4.706944 4.228823 2.863231 2.199638 3.220708 1.105147 2.189720 4.783340 5.677277 5.488020 5.197312 4.689543 5.132185 4.828380 5.651822 5.379238 5.772754 3.915946 2.471860 3.090806 3.936286 2.569037 1.788861 0.000000 2.128687 8.870867 7.262106 5.478937 2.993138 2.847742 4.307432 2.199149 1.110264 6.629912 7.619787 6.128465 7.260320 7.311583 7.364162 7.719053 7.818034 8.150194 8.202226 3.415492 3.915226 2.841042 4.631627 4.406054 2.458750 3.093805 0.000000 2.094416 8.535558 6.995395 5.428613 3.277827 3.375815 4.034859 2.232712 1.103399 6.297981 7.479259 6.293493 7.275281 7.122725 7.498677 7.269173 7.986203 7.771951 8.121507 4.072357 4.241495 3.902292 4.191625 3.778597 2.784998 2.461122 1.804316 0.000000 5.447908 2.609907 3.877336 2.173008 4.479777 5.194843 3.034659 6.015247 6.454009 1.115357 2.165219 2.634147 3.495318 5.229750 6.127428 5.952045 7.471036 7.325153 8.001245 4.778331 4.692976 6.024900 3.166203 3.170274 6.967007 5.609200 7.327660 6.880367 0.000000 4.811569 2.769070 2.566698 2.116079 3.874992 4.161357 2.553811 4.738416 5.464760 1.105155 2.163546 3.381099 2.752476 3.765107 4.795084 4.334680 6.032077 5.672609 6.411585 4.518732 3.527751 5.120375 3.134829 2.128658 5.596577 4.160472 6.412083 5.849667 1.791120 0.000000 6.509610 2.049515 3.355620 2.765638 5.141446 5.381142 4.221031 6.590636 7.350757 2.192707 1.104520 2.909314 2.153788 4.585034 5.022767 5.740688 6.435380 7.002695 7.308931 5.162175 4.594990 5.881855 4.796023 4.537601 7.314480 6.419261 8.018764 8.058218 2.545971 3.085555 0.000000 3.991660 5.410621 5.603308 2.131987 2.849595 3.873494 2.690383 5.188115 5.209949 3.415589 4.099172 1.103394 4.628896 6.541180 6.747345 7.615480 7.972685 8.711204 8.878866 2.185310 3.914571 4.107016 2.853583 3.750505 6.061738 5.503734 5.591386 6.026537 3.700789 4.222838 3.772206 0.000000 4.647897 4.727797 5.620200 2.168549 3.736983 4.926554 2.804759 6.000120 5.984846 2.804977 3.758634 1.118042 4.807380 6.805553 7.335586 7.736387 8.654867 8.990823 9.410083 3.469037 4.838528 5.461949 2.532365 3.684080 7.002370 6.013704 6.597502 6.570939 2.531924 3.675791 3.502741 1.797239 0.000000 5.383549 4.028476 4.894196 2.133811 4.095084 4.824104 3.419466 6.169134 6.507241 2.689265 2.867455 1.103958 3.724632 6.023753 6.319101 7.177105 7.673851 8.385907 8.613054 3.727790 4.454363 5.176454 3.706379 4.228048 7.014046 6.263338 7.027823 7.280041 2.832223 3.750506 2.231043 1.779597 1.797243 0.000000 5.404040 3.423670 2.134844 2.672107 4.000807 3.529193 3.644843 4.690599 5.792518 2.745086 2.171753 3.586045 1.106805 2.788190 2.875561 4.107470 4.228739 5.138279 5.197368 4.263546 2.514663 3.949767 4.656850 3.718786 5.171088 4.622272 6.372622 6.590069 3.791314 3.002027 2.551123 3.994220 4.552755 3.448203 0.000000 7.168029 2.751532 2.121176 4.040023 5.779469 5.325978 5.204782 6.379918 7.554529 3.522946 2.186409 4.751666 1.107222 2.776915 2.881777 4.087985 4.232791 5.122759 5.191470 6.013831 4.271080 5.720933 6.117003 5.174961 6.782886 6.170255 8.169211 8.291149 4.333525 3.790170 2.458623 5.353383 5.590671 4.270276 1.823922 0.000000 7.379664 0.993244 2.292438 4.136632 6.270853 6.252794 5.084837 6.942035 7.924911 2.771973 1.999334 5.005687 2.534041 3.535350 4.604178 4.110966 5.852989 5.473370 6.226333 6.756304 5.328344 7.043991 5.675096 4.747407 7.590401 6.342537 8.815607 8.356653 3.043021 2.656954 2.855299 5.975745 5.345882 4.772540 3.549655 2.876050 0.000000 6.970274 4.894682 2.778566 4.978656 5.713405 4.669032 5.684853 5.503203 6.903283 4.937574 4.117308 5.919429 2.591314 2.192217 1.093755 3.456545 2.175311 3.925623 3.444485 6.052914 3.639916 4.820836 6.774308 5.520667 5.522208 5.450272 7.340758 7.682095 5.982227 4.886115 4.521618 6.183063 6.917046 5.711879 2.371051 2.393040 4.715049 0.000000 7.247156 4.672664 2.570285 5.683722 6.523811 5.836072 5.835764 5.764936 7.065795 4.889645 4.749681 7.083173 4.046831 2.169346 3.442135 1.094671 3.918702 2.189028 3.454181 7.398819 4.981851 6.657461 6.652361 4.965963 5.992233 4.919399 7.947709 7.267193 5.617779 4.010790 5.804456 7.733706 7.614116 7.253366 4.537403 4.511093 3.780072 4.350749 0.000000 8.327132 7.114559 4.654906 7.166760 7.327121 5.960807 7.559507 6.326870 7.830887 7.173749 6.495547 8.217240 4.968275 3.432004 2.170595 3.920137 1.095932 3.437231 2.177638 7.777529 5.133830 5.951170 8.671500 7.216368 5.914341 6.291444 8.124039 8.503752 8.243696 6.889622 6.994163 8.363180 9.217469 8.121685 4.745947 4.756977 6.726054 2.490021 5.014571 0.000000 8.575701 6.987275 4.554470 7.694320 7.991561 6.925973 7.693801 6.566746 7.986343 7.164232 6.935893 9.112364 5.879530 3.433677 3.927642 2.168010 3.436648 1.095720 2.182813 8.881399 6.172263 7.526653 8.597701 6.822038 6.361991 5.850635 8.685905 8.142758 8.007811 6.323162 7.905724 9.585889 9.773816 9.291496 6.139818 6.120295 6.131190 5.021340 2.517480 4.346679 0.000000 9.059291 7.960717 5.327591 8.298680 8.338912 6.984466 8.418998 6.826404 8.341165 8.078268 7.619775 9.584089 6.231020 3.925271 3.450468 3.445798 2.180517 2.185030 1.094881 9.047462 6.240482 7.228598 9.463268 7.771136 6.329854 6.482161 8.771350 8.727226 9.083280 7.471866 8.381482 9.853078 10.449463 9.651200 6.225232 6.219984 7.295482 4.346402 4.361821 2.513245 2.519161 0.000000 C15H23NO3 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 0 242.16539999999986 AuxInfo=1/0/N:12,19,17,18,8,15,16,6,9,10,7,13,11,14,5,4,2,1,3/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,14.3/rA:42OOONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s1s8;s4;s2s10;s4;s3s11;s3;s14;s14;s15;s16;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4011292 0.2385815 0.1662685 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= 12880 NPrTT= 64729 LenC2= 11498 LenP2D= 36204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.334987351934 -864.421205082201 -0.086217730267 -864.616408016108 -0.195202933907 -864.627006028086 -0.010598011978 -864.640961774773 -0.013955746687 -864.642091084915 -0.001129310142 -864.642133976809 -0.000042891893 -864.642141563773 -0.000007586964 -864.642103547126 0.000038016647 -864.642103780354 -0.000000233228 -864.642103850119 -0.000000069765 -864.642104011943 -0.000000161823 -864.642104019382 -0.000000007440 -864.642104019788 -0.000000000406 -864.642104019820 -0.000000000032 -864.642104019837 -0.000000000017 -864.642104020 16 8.603049669600e+02 -4.953463842431e+03 1.759828415689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730717. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.33D+02 7.97D+00. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.00D+01 1.64D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.36D-01 6.62D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.02D-05 4.57D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 83 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.68D-09 7.96D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.75D-13 6.12D-08. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.80D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.806 -30.518 185.634 -4.116 0.796 156.184 266.001 -66.415 295.193 -8.614 -4.020 306.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT28045.700S 2018-04-24T12:00:15.000+02:00 -18.79932 -18.75484 -18.74808 -13.99488 -9.97076 -9.95479 -9.95448 -9.94033 -9.93461 -9.91811 -9.91466 -9.91396 -9.91350 -9.91259 -9.91149 -9.90847 -9.90575 -9.89859 -9.89557 -0.97492 -0.92366 -0.91985 -0.83779 -0.77814 -0.71266 -0.70573 -0.68510 -0.68153 -0.66603 -0.63528 -0.61961 -0.57476 -0.55363 -0.54335 -0.53141 -0.51926 -0.50318 -0.48814 -0.45265 -0.44723 -0.43988 -0.43407 -0.42857 -0.42296 -0.41178 -0.40893 -0.39678 -0.38846 -0.38029 -0.37942 -0.36755 -0.35853 -0.35262 -0.34556 -0.33590 -0.33453 -0.32863 -0.32579 -0.31909 -0.31246 -0.30728 -0.29318 -0.28978 -0.28542 -0.28219 -0.27242 -0.25858 -0.23198 -0.22105 -0.19982 -0.19189 -0.16654 -0.04355 -0.03111 0.02633 0.05455 0.06839 0.07659 0.08590 0.08916 0.09344 0.09471 0.09908 0.10523 0.10975 0.11466 0.11915 0.12343 0.12857 0.13289 0.13844 0.13982 0.14044 0.14653 0.15328 0.15562 0.16202 0.16571 0.16876 0.17572 0.18455 0.19328 0.19476 0.20214 0.21015 0.21484 0.21949 0.22249 0.22843 0.23261 0.23988 0.24395 0.25741 0.26064 0.26963 0.27091 0.27288 0.28035 0.28551 0.28889 0.30166 0.31462 0.32042 0.32588 0.33281 0.33793 0.34267 0.35153 0.35332 0.35586 0.36336 0.36560 0.37128 0.37675 0.38033 0.39276 0.39742 0.40068 0.40264 0.41301 0.41614 0.42001 0.42794 0.43754 0.44020 0.45327 0.45464 0.46439 0.46828 0.47403 0.48016 0.48218 0.49003 0.51145 0.52236 0.54502 0.55589 0.59789 0.60094 0.61457 0.63076 0.64572 0.65641 0.66058 0.70204 0.73094 0.75124 0.79715 0.80690 0.82135 0.83345 0.85489 0.86998 0.88899 0.89581 0.90001 0.91032 0.91725 0.92765 0.94207 0.95098 0.95355 0.96733 0.98238 0.99051 0.99638 0.99767 1.02060 1.03406 1.05902 1.06685 1.07938 1.08075 1.09223 1.09969 1.11575 1.13295 1.16124 1.16398 1.17202 1.17423 1.17828 1.20225 1.24573 1.26527 1.29580 1.31071 1.33564 1.35425 1.37638 1.40273 1.42379 1.48913 1.54560 1.72295 1.77242 1.81351 22.27350 22.45400 22.49198 22.52535 22.53251 22.54934 22.56361 22.60803 22.60989 22.62733 22.64973 22.65825 22.66667 22.67548 22.76503 31.52857 41.51779 41.55798 41.56407 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 42 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.275669 -0.445619 -0.317486 -0.124906 -0.031148 -0.459697 -0.379476 -0.467620 -0.294594 -0.375442 -0.139718 -0.627464 -0.317984 0.394072 -0.346923 -0.389057 -0.222268 -0.197171 -0.256817 0.218391 0.239673 0.214498 0.215826 0.211905 0.231089 0.223762 0.191806 0.220705 0.219166 0.221431 0.221335 0.226398 0.202463 0.220097 0.231988 0.232636 0.351014 0.251577 0.246660 0.224852 0.228387 0.229326 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 O O O N C C C C C C C C C C C C C C C -0.275669 -0.094606 -0.317486 -0.124906 0.187243 -0.005526 0.048255 -0.012769 0.117918 0.065155 0.081617 0.021494 0.146640 0.394072 -0.095346 -0.142397 0.002584 0.031216 -0.027491 0.00000 4.20878123e-01 -7.96680368e-01 5.81045347e-01 1.76806156e+02 -3.05182322e+01 1.85634020e+02 -4.11586518e+00 7.96289007e-01 1.56183926e+02 -28.5130 -5.7210 -4.4943 0.0003 0.0005 0.0007 6.5368 13.3308 28.1299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.3315 10.8610 27.9401 38.3236 40.2858 62.7549 90.6638 110.9502 138.1457 152.0934 171.4483 194.3908 207.0389 232.6254 237.5653 265.3412 328.0630 339.4226 393.9729 402.8164 408.6260 413.0066 423.7797 452.3765 502.3683 509.4912 537.5738 584.1290 609.6161 637.9525 677.3097 691.3314 757.7288 800.0652 813.8075 822.2789 823.1483 840.1692 853.7605 862.3565 887.4235 889.0399 913.2078 917.0492 943.7545 961.8356 973.7233 982.5222 983.0381 988.3772 999.8466 1022.2093 1026.8642 1032.0703 1067.6134 1068.4659 1082.7825 1103.2371 1104.3693 1114.0095 1135.5993 1152.3965 1165.8256 1167.7717 1177.9416 1191.9154 1216.3364 1222.3205 1226.2229 1239.1294 1250.6674 1279.4599 1283.8408 1297.8744 1308.3984 1312.3145 1321.7927 1330.3350 1339.0508 1349.0208 1356.9595 1377.8100 1388.5453 1391.4390 1437.7624 1442.6361 1450.1110 1455.2139 1465.8151 1470.5406 1474.8912 1476.8130 1479.1249 1481.2703 1488.3207 1592.7457 1611.3308 2877.7438 2901.0877 2913.7832 2960.9809 2980.8698 2997.4630 3012.2851 3017.2874 3032.8432 3039.5005 3043.5789 3052.6738 3058.5579 3063.8044 3076.6294 3085.4907 3090.7200 3129.1063 3137.4310 3155.4212 3164.0572 3173.2220 3532.6738 3.4575 5.2808 3.5907 4.7463 3.2931 3.6643 3.2481 4.4944 3.4552 2.2642 1.8575 2.0122 2.8676 4.2885 2.4393 4.6919 2.9597 2.9974 2.6922 1.8703 2.3344 2.6677 1.3476 2.6439 2.8857 4.5714 3.6984 1.9941 6.4488 4.1770 5.0608 2.1092 1.6238 4.5402 2.5452 2.7151 1.3712 2.9636 2.5544 2.4124 1.8783 1.4698 2.4420 2.4745 3.3014 1.3706 1.8374 1.6086 2.5423 2.6330 2.0866 2.0611 3.7004 1.9478 1.6298 1.8781 1.5304 1.8292 1.7621 1.4664 1.2978 1.5990 1.7147 1.0888 1.1683 1.6155 2.6637 1.4128 1.5539 1.3706 1.3401 1.6318 1.4084 1.4354 1.2627 1.3331 1.3727 1.3367 1.3157 1.3462 1.3919 1.3591 4.9681 1.3766 1.1607 2.0631 1.2018 1.0794 1.0864 1.0962 1.0536 1.1094 1.0953 1.8857 1.0971 6.4638 6.2371 1.0556 1.0685 1.0688 1.0673 1.0549 1.0787 1.0608 1.0717 1.0753 1.0877 1.0897 1.1072 1.0910 1.0971 1.1008 1.1004 1.1052 1.0848 1.0889 1.0927 1.0954 1.1005 1.0653 0.0013 0.0004 0.0017 0.0041 0.0031 0.0085 0.0157 0.0326 0.0389 0.0309 0.0322 0.0448 0.0724 0.1367 0.0811 0.1946 0.1877 0.2035 0.2462 0.1788 0.2297 0.2681 0.1426 0.3188 0.4291 0.6991 0.6297 0.4009 1.4120 1.0016 1.3679 0.5939 0.5493 1.7123 0.9932 1.0816 0.5474 1.2325 1.0970 1.0570 0.8715 0.6845 1.1999 1.2261 1.7325 0.7471 1.0264 0.9149 1.4475 1.5155 1.2290 1.2689 2.2989 1.2224 1.0945 1.2632 1.0572 1.3118 1.2662 1.0722 0.9861 1.2511 1.3731 0.8748 0.9551 1.3522 2.3219 1.2436 1.3766 1.2399 1.2350 1.5739 1.3678 1.4246 1.2736 1.3527 1.4130 1.3938 1.3899 1.4435 1.5101 1.5201 5.6436 1.5703 1.4136 2.5298 1.4890 1.3467 1.3753 1.3967 1.3504 1.4255 1.4118 2.4378 1.4318 9.6612 9.5412 5.1507 5.2983 5.3465 5.5134 5.5226 5.7100 5.6714 5.7483 5.8276 5.9206 5.9476 6.0791 6.0132 6.0675 6.1393 6.1726 6.2203 6.2581 6.3155 6.4101 6.4612 6.5288 7.8329 0.9767 0.1435 0.6207 1.3683 0.2633 3.2994 0.6438 1.4348 4.5058 0.5144 5.6600 0.4795 1.4089 2.2011 5.2183 1.1045 1.6490 4.7248 30.2561 7.9841 0.8159 0.3814 104.7581 52.5446 11.4710 9.2378 2.7579 5.5666 0.7301 2.9027 6.7953 32.4379 94.7746 5.0950 21.0205 16.0637 2.3788 13.6438 2.1606 8.0083 3.9548 7.5023 16.7650 19.8880 59.3973 0.5500 20.9816 1.3236 4.1649 4.5704 56.3083 14.0431 64.1779 76.1988 1.1121 51.5388 13.9543 19.1992 10.5046 3.5085 1.1702 23.4159 4.9908 11.4616 40.3045 7.1286 205.8297 12.9471 29.0006 9.3829 2.4396 6.0086 5.7068 7.0518 2.2538 1.4774 6.8574 3.2027 4.5798 1.5007 0.3075 33.7534 7.7786 20.1244 8.3308 7.0427 73.6210 0.6048 6.7244 22.5307 7.4218 13.2314 22.0612 59.5971 1.5262 22.2065 75.1443 109.2190 44.7785 131.7363 99.3836 23.6301 19.6715 26.0167 24.3204 30.2947 27.9055 11.9347 26.7652 69.9429 32.9879 15.0209 31.9517 63.2281 2.6790 10.8230 27.7431 22.7401 4.8882 13.4385 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 -0.02 -0.16 0.01 0.02 0.09 0.02 0.02 0.01 -0.01 0.00 -0.02 -0.08 0.02 -0.06 -0.14 0.06 0.17 0.04 -0.01 -0.05 0.03 0.00 0.25 0.07 -0.02 0.05 0.02 0.01 0.01 0.00 -0.01 0.04 -0.05 -0.01 -0.07 0.00 -0.03 0.02 0.01 0.00 -0.02 0.00 -0.04 -0.03 0.02 0.04 -0.04 -0.01 -0.05 -0.06 0.01 0.03 -0.06 -0.01 -0.02 -0.08 -0.22 0.05 -0.16 -0.15 0.08 0.26 -0.27 0.13 0.17 0.11 -0.01 -0.16 0.12 -0.05 0.04 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