Gaussian 09 GINC-KIMIK2025 CBGUSER 000225640 EM64L-G09RevD.01 9-Dec-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 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,16,15,12,11,20,21,14,22,23,10,9,17,18,13,19,8,7,6,5,4,2,3,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:45ON2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s7;s6;s8;s2s9;s10s13;s11;s12s15;s2;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s4;s9;s10;s11;s12;s14;s15;s16;s1;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18943.inp" -scrdir="/scratch/" chk=000225640.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 000225640 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 4 34 13 17 19 24 25 5 6 26 7 9 8 11 8 10 12 13 27 14 28 15 29 16 30 14 31 16 32 33 18 35 20 21 22 23 22 36 23 37 38 39 40 41 42 43 44 45 1.4234 0.9826 1.4263 1.298 1.4181 1.4878 1.4878 1.5276 1.5246 1.1132 1.4292 1.3767 1.4279 1.381 1.4712 1.3857 1.3863 1.4213 1.0899 1.4055 1.0879 1.4098 1.0887 1.4084 1.0865 1.4032 1.088 1.3934 1.0886 1.0894 1.4714 1.105 1.4073 1.4073 1.4187 1.4166 1.3887 1.0909 1.3897 1.095 1.0873 1.0875 1.1051 1.1015 1.1025 1.1048 1.1026 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 4 13 19 19 24 1 1 1 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 7 7 14 6 6 15 8 8 16 2 2 9 10 10 13 11 11 16 12 12 15 2 2 18 17 17 20 3 3 22 18 18 22 18 18 23 19 19 20 19 19 21 3 3 3 40 40 41 3 3 3 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 34 17 24 25 25 5 6 26 6 26 26 7 9 9 8 11 11 8 10 10 7 12 12 13 27 27 14 28 28 15 29 29 16 30 30 9 14 14 13 31 31 16 32 32 15 33 33 18 35 35 20 21 21 22 23 23 22 36 36 23 37 37 20 38 38 21 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.5836 122.2161 117.283 117.2788 111.9812 112.7932 112.8386 103.0967 102.5663 112.833 113.0921 110.0408 128.5401 121.4157 110.1872 128.8663 120.9452 108.5758 120.4279 130.9954 108.5815 120.4938 130.9227 117.8447 121.8982 120.2568 118.8075 121.0711 120.1213 118.3748 121.0401 120.5846 118.3419 121.2074 120.4507 116.9385 121.8612 120.987 120.513 119.452 120.0247 120.7931 119.2282 119.9786 121.0491 119.1224 119.8285 120.4148 124.7861 114.7958 119.3662 121.925 118.7088 120.4764 120.7307 118.5121 120.9938 119.8498 119.1563 120.9299 119.2109 119.859 120.3904 120.3338 119.2685 120.4607 120.4909 119.0426 109.6288 113.5834 109.5488 108.5141 106.7801 108.5545 109.6881 109.5168 113.5496 106.7881 108.5442 108.525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 34 34 34 17 17 13 13 24 24 25 25 19 19 19 25 25 25 19 19 19 24 24 24 1 1 6 6 26 26 1 1 5 5 26 26 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 27 27 7 7 28 28 6 6 29 29 8 8 30 30 2 2 9 9 11 11 32 32 2 2 35 35 17 17 21 21 17 17 20 20 3 3 23 23 3 3 22 22 18 18 36 36 18 18 37 37 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 13 13 17 17 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 6 26 9 14 18 35 22 23 22 23 40 41 42 40 41 42 43 44 45 43 44 45 7 9 7 9 7 9 8 11 8 11 8 11 8 10 8 10 13 27 13 27 7 12 7 12 15 29 15 29 6 12 6 12 14 28 14 28 16 30 16 30 2 14 2 14 13 31 13 31 16 32 16 32 15 33 15 33 10 31 10 31 12 33 12 33 20 21 20 21 22 36 22 36 23 37 23 37 20 38 20 38 21 39 21 39 19 38 19 38 19 39 19 39 -58.3366 57.3248 179.6633 126.2642 -58.9954 178.7858 -1.9098 162.8682 -23.3092 25.1524 -161.0251 55.3538 -66.2167 172.2194 -164.8014 73.6281 -47.9358 -55.1391 -172.0301 66.4903 165.0143 48.1233 -73.3563 123.7931 -56.8825 2.1236 -178.5519 -119.872 59.4524 -123.7465 56.6833 -2.108 178.3218 119.7114 -59.8589 -1.4176 178.8897 179.2016 -0.4911 -179.3258 0.4835 -0.0695 179.7399 1.3743 -179.0901 -179.0158 0.5197 179.2565 -0.9784 -0.2731 179.4919 0.0294 -179.441 179.6783 0.208 0.7639 -179.3381 -178.8502 1.0478 -0.3475 179.6545 179.0698 -0.9281 175.1301 0.3408 -4.6825 -179.4719 -0.495 -179.3299 179.606 0.7711 -0.126 179.9612 -179.8922 0.195 -0.0498 179.991 179.9482 -0.011 -174.5914 4.2369 -0.0615 178.7668 0.293 -179.7481 -179.7949 0.1641 178.9079 -1.0446 -0.4628 179.5847 179.6678 -0.2053 -0.3782 179.7488 -179.6974 0.1416 0.3497 -179.8112 173.2842 -5.7288 -0.6734 -179.6864 -173.2956 5.8192 0.6461 179.7609 0.5505 179.574 -179.5755 -0.5521 -0.495 -179.6225 179.667 0.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 13277 LenP2D= 41464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.29D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00524 0.00725 0.00780 0.01120 0.01162 0.01260 0.01353 0.01462 0.01540 0.01563 0.01695 0.01730 0.01809 0.01818 0.01868 0.01971 0.01999 0.02016 0.02032 0.02033 0.02052 0.02078 0.02082 0.02092 0.02124 0.02131 0.02136 0.02142 0.02163 0.02174 0.02189 0.02199 0.02219 0.03064 0.04430 0.05422 0.06876 0.06974 0.06989 0.07044 0.07136 0.07296 0.13994 0.14468 0.15648 0.15912 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16050 0.16113 0.16159 0.16226 0.16381 0.21893 0.22006 0.22020 0.22142 0.22581 0.22824 0.22993 0.23023 0.23485 0.24020 0.24548 0.24652 0.24962 0.24991 0.24997 0.26094 0.26975 0.28813 0.29302 0.31969 0.32299 0.32914 0.33104 0.33251 0.33394 0.33447 0.33465 0.33544 0.33588 0.34252 0.34489 0.34671 0.34722 0.34836 0.34891 0.34919 0.34965 0.34987 0.35054 0.35077 0.35224 0.35437 0.36361 0.37506 0.38944 0.39284 0.40522 0.40643 0.41456 0.42249 0.42935 0.43181 0.43270 0.43606 0.43894 0.45532 0.45682 0.45743 0.46895 0.46981 0.47726 0.48284 0.48527 0.50214 0.51010 0.68154 RFO step: Lambda=-3.58950293D-07. 1 2 0.00109811 0.00000089 0.00000539 0.00000535 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 R44 R45 R46 R47 R48 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 A79 A80 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 D111 D112 D113 D114 D115 2.79127 1.87449 2.67381 2.48753 2.63610 2.77778 2.77660 2.89474 2.89436 2.08931 2.70047 2.64060 2.69813 2.65136 2.79319 2.66610 2.66778 2.69997 2.06783 2.66814 2.07128 2.68296 2.07030 2.67668 2.07095 2.70330 2.07156 2.67785 2.07064 2.07126 2.76097 2.10217 2.68939 2.69441 2.71005 2.71683 2.65097 2.07489 2.64375 2.06947 2.06605 2.06640 2.09489 2.09476 2.08085 2.09507 2.08073 2.09550 1.88575 2.12098 2.09908 2.09610 2.08801 2.00401 2.00030 1.78774 1.78813 1.94468 1.94484 1.92149 2.24306 2.11847 1.92378 2.24655 2.11283 1.89607 2.09075 2.29637 1.89408 2.09815 2.29083 2.08176 2.12803 2.07332 2.08014 2.11136 2.09164 2.07223 2.10331 2.10761 2.07228 2.11331 2.09760 2.05239 2.14976 2.07948 2.11491 2.08894 2.07873 2.10132 2.09256 2.08930 2.10950 2.08785 2.08583 2.14327 2.12159 2.01803 2.09913 2.12849 2.05557 2.11546 2.11331 2.05441 2.12346 2.08054 2.07919 2.11747 2.05844 2.10728 2.10452 2.10038 2.07829 2.11094 2.09641 2.07583 1.95159 1.94969 1.90921 1.88494 1.88295 1.88300 1.94982 1.91014 1.95061 1.88308 1.88449 1.88327 -1.00249 1.06117 -3.11315 2.55535 -0.64686 3.05842 -0.11057 3.13428 -0.00810 -0.00648 3.13434 1.06626 -1.04863 -3.13221 -2.07617 2.09213 0.00854 -1.05399 -3.13836 1.05972 2.08843 0.00407 -2.08104 2.22353 -0.93755 0.04380 -3.11727 -2.03747 1.08465 -2.22727 0.92088 -0.04510 3.10305 2.03606 -1.09898 -0.02777 3.11179 3.13167 -0.01195 3.14037 0.01263 -0.02265 3.13280 0.03095 -3.12556 -3.11661 0.01007 3.13180 -0.01871 -0.00262 3.13006 -0.00196 -3.12641 -3.14120 0.01754 0.02474 -3.10747 -3.11942 0.03155 -0.00835 3.13582 3.11443 -0.02458 3.12706 0.04356 -0.02795 -3.11145 -0.00320 -3.10708 3.12912 0.02524 -0.00629 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0.00035 0.00006 0.00049 0.00010 0.00000 0.00006 -0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00001 0.00010 0.00006 0.00018 0.00006 0.00018 -0.00002 0.00010 0.00002 0.00008 -0.00011 -0.00005 0.00028 0.00030 -0.00013 -0.00011 0.00032 0.00041 0.00020 0.00029 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00049 -0.00056 -0.00051 -0.00058 0.00000 0.00001 0.00003 0.00003 -0.00027 -0.00058 0.00049 0.00019 0.00000 -0.00036 0.00029 -0.00007 0.00013 0.00013 -0.00017 -0.00017 0.00028 0.00021 -0.00048 -0.00055 -0.00015 0.00016 0.00061 0.00092 0.00004 0.00011 0.00040 0.00047 -0.00029 -0.00060 -0.00029 -0.00060 2.79174 1.87449 2.67349 2.48773 2.63580 2.77775 2.77659 2.89452 2.89414 2.08932 2.70028 2.64068 2.69810 2.65139 2.79311 2.66624 2.66783 2.69975 2.06782 2.66776 2.07126 2.68277 2.07027 2.67650 2.07091 2.70385 2.07152 2.67792 2.07061 2.07124 2.76063 2.10205 2.68940 2.69454 2.71005 2.71687 2.65085 2.07488 2.64355 2.06949 2.06606 2.06646 2.09492 2.09475 2.08079 2.09525 2.08070 2.09543 1.88552 2.12132 2.09905 2.09608 2.08805 2.00386 2.00018 1.78741 1.78825 1.94494 1.94511 1.92144 2.24297 2.11861 1.92369 2.24662 2.11285 1.89610 2.09066 2.29642 1.89406 2.09817 2.29084 2.08180 2.12756 2.07374 2.08012 2.11122 2.09181 2.07218 2.10311 2.10786 2.07220 2.11319 2.09779 2.05251 2.14989 2.07923 2.11507 2.08914 2.07836 2.10136 2.09275 2.08908 2.10955 2.08801 2.08563 2.14297 2.12164 2.01825 2.09927 2.12849 2.05543 2.11559 2.11327 2.05432 2.12353 2.08057 2.07908 2.11753 2.05841 2.10724 2.10456 2.10040 2.07823 2.11100 2.09631 2.07588 1.95129 1.94989 1.90924 1.88489 1.88287 1.88322 1.94972 1.91025 1.95055 1.88322 1.88436 1.88332 -1.00392 1.05968 -3.11459 2.55514 -0.64711 3.05831 -0.11149 3.13581 -0.00578 -0.00645 3.13515 1.06341 -1.05133 -3.13533 -2.07752 2.09093 0.00693 -1.05408 -3.13863 1.05935 2.08685 0.00230 -2.08291 2.22350 -0.93744 0.04394 -3.11701 -2.03784 1.08440 -2.22723 0.92096 -0.04524 3.10295 2.03642 -1.09858 -0.02785 3.11165 3.13148 -0.01221 3.14030 0.01298 -0.02258 3.13329 0.03105 -3.12556 -3.11655 0.01003 3.13180 -0.01876 -0.00257 3.13006 -0.00197 -3.12630 -3.14114 0.01772 0.02481 -3.10729 -3.11943 0.03166 -0.00834 3.13590 3.11432 -0.02463 3.12734 0.04386 -0.02808 -3.11157 -0.00288 -3.10667 3.12932 0.02553 -0.00631 3.13748 -3.13892 0.00487 -0.00050 -3.13968 3.13847 -0.00070 -3.11169 -0.00767 -0.03164 3.07239 0.00794 -3.13607 -3.13585 0.00333 3.11318 -0.02898 -0.00175 3.13927 3.13998 -0.00249 -0.00107 3.13965 -3.14012 0.00350 0.00091 -3.13865 -3.14085 0.00125 0.00074 -3.14035 3.14069 -0.00257 -0.00089 3.13902 0.00024 3.14134 -3.14047 0.00062 0.00007 -3.13987 3.13957 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000026 0.007871 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.571904e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 4 34 13 17 19 24 25 5 6 26 7 9 8 11 8 10 12 13 27 14 28 15 29 16 30 14 31 16 32 33 18 35 20 21 22 23 22 36 23 37 38 39 40 41 42 43 44 45 1.4771 0.9919 1.4149 1.3163 1.395 1.4699 1.4693 1.5318 1.5316 1.1056 1.429 1.3973 1.4278 1.403 1.4781 1.4108 1.4117 1.4288 1.0943 1.4119 1.0961 1.4198 1.0956 1.4164 1.0959 1.4305 1.0962 1.4171 1.0957 1.0961 1.461 1.1124 1.4232 1.4258 1.4341 1.4377 1.4028 1.098 1.399 1.0951 1.0933 1.0935 1.1086 1.1085 1.1011 1.1087 1.1011 1.1089 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A79 A80 4 13 19 19 24 1 1 1 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 7 7 14 6 6 15 8 8 16 2 2 9 10 10 13 11 11 16 12 12 15 2 2 18 17 17 20 3 3 22 18 18 22 18 18 23 19 19 20 19 19 21 3 3 3 40 40 41 3 3 3 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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118.9365 111.8181 111.7089 109.3895 107.9992 107.885 107.8881 111.7166 109.4427 111.7619 107.8923 107.9736 107.9032 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 D111 D112 D113 D114 34 34 34 17 17 13 13 24 24 25 25 19 19 19 25 25 25 19 19 19 24 24 24 1 1 6 6 26 26 1 1 5 5 26 26 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 27 27 7 7 28 28 6 6 29 29 8 8 30 30 2 2 9 9 11 11 32 32 2 2 35 35 17 17 21 21 17 17 20 20 3 3 23 23 3 3 22 22 18 18 36 36 18 18 37 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 4 4 4 13 13 17 17 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 6 26 9 14 18 35 22 23 22 23 40 41 42 40 41 42 43 44 45 43 44 45 7 9 7 9 7 9 8 11 8 11 8 11 8 10 8 10 13 27 13 27 7 12 7 12 15 29 15 29 6 12 6 12 14 28 14 28 16 30 16 30 2 14 2 14 13 31 13 31 16 32 16 32 15 33 15 33 10 31 10 31 12 33 12 33 20 21 20 21 22 36 22 36 23 37 23 37 20 38 20 38 21 39 21 39 19 38 19 38 19 39 19 -57.4384 60.8006 -178.3702 146.4109 -37.0622 175.2346 -6.3354 179.5808 -0.4639 -0.371 179.5843 61.0921 -60.0821 -179.4626 -118.9558 119.8699 0.4895 -60.3894 -179.8149 60.7174 119.6584 0.2329 -119.2347 127.3986 -53.7175 2.5097 -178.6065 -116.7382 62.1457 -127.6131 52.7624 -2.5839 177.7916 116.6579 -62.9666 -1.5911 178.2927 179.4317 -0.6844 179.9302 0.7238 -1.2976 179.496 1.7734 -179.0812 -178.5686 0.5768 179.4388 -1.072 -0.1499 179.3393 -0.1123 -179.13 -179.9775 1.0048 1.4178 -178.0449 -178.7294 1.8079 -0.4787 179.6694 178.4434 -1.4085 179.1671 2.4955 -1.6014 -178.273 -0.1833 -178.0225 179.2855 1.4464 -0.3602 179.7671 -179.8481 0.2792 -0.0286 -179.89 179.8246 -0.0367 -178.2591 -0.4076 -1.7835 176.068 0.4546 -179.6838 -179.6724 0.1891 178.3881 -1.6274 -0.1282 179.8563 179.9075 -0.1223 -0.0777 179.8925 -179.9232 0.1935 0.0617 -179.8216 -179.9731 0.0595 0.0701 -179.8972 179.9573 -0.1567 -0.0859 179.8001 0.0115 179.9792 -179.9588 0.009 0.0202 -179.8672 179.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,16,15,12,11,20,21,14,22,23,10,9,17,18,13,19,8,7,6,5,4,2,3,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:45ON2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s7;s6;s8;s2s9;s10s13;s11;s12s15;s2;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s4;s9;s10;s11;s12;s14;s15;s16;s1;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.481863 0.000000 11.333873 6.486404 0.000000 1.423414 5.040455 11.252794 0.000000 2.458570 3.678284 10.068276 1.527633 0.000000 2.456621 6.049266 12.445311 1.524566 2.381468 0.000000 3.476145 4.208935 10.681261 2.423346 1.429186 2.354176 0.000000 3.474808 5.653683 12.130468 2.421939 2.355104 1.427931 1.471173 0.000000 3.156327 2.427194 8.714594 2.617163 1.376670 3.736296 2.447224 3.666317 0.000000 4.700141 3.753661 10.046419 3.736591 2.443061 3.714163 1.385659 2.599801 2.848625 0.000000 3.161092 7.418636 13.782719 2.621798 3.741941 1.381007 3.666886 2.444222 5.072433 4.976887 0.000000 4.698216 6.778036 13.222114 3.735621 3.715498 2.443308 2.599611 1.386281 4.977792 3.288235 2.841569 0.000000 4.475272 1.426309 7.898346 3.868373 2.396490 4.713559 2.785730 4.235456 1.421307 2.438721 6.092879 5.357241 0.000000 5.099804 2.473128 8.647479 4.298121 2.786806 4.704913 2.402612 3.827958 2.458205 1.405535 6.053082 4.671474 1.403225 0.000000 4.471474 8.309482 14.760159 3.865049 4.714311 2.396943 4.235185 2.785326 6.088910 5.357072 1.409824 2.439172 6.918814 6.612815 0.000000 5.089726 8.034432 14.504426 4.288685 4.701775 2.779524 3.826171 2.399834 6.048249 4.672737 2.437312 1.408416 6.611382 6.036383 1.393392 0.000000 6.337999 1.297997 5.715516 6.053445 4.673249 7.003703 5.069268 6.519915 3.476678 4.428643 8.369798 7.562070 2.386024 3.074393 9.206374 8.855143 0.000000 7.534432 2.404930 4.244923 7.318642 6.003141 8.368054 6.491033 7.945416 4.718085 5.847494 9.729462 9.006655 3.739873 4.463795 10.617472 10.298025 1.471425 0.000000 10.059109 5.098088 1.418140 9.932254 8.705970 11.084927 9.279916 10.733209 7.365827 8.632060 12.432326 11.811956 6.501395 7.233605 13.381169 13.100625 4.302400 2.831215 0.000000 8.559684 3.667077 3.728999 8.446605 7.121187 9.438733 7.513511 8.953316 5.890409 6.775124 10.790579 9.944033 4.871273 5.414672 11.628850 11.251004 2.485274 1.407316 2.436129 0.000000 7.915830 2.873770 3.730942 7.649718 6.434677 8.811023 7.071186 8.507811 5.092307 6.543632 10.155464 9.635985 4.298189 5.182076 11.123633 10.892359 2.517030 1.407256 2.435997 2.421479 0.000000 9.753953 4.836014 2.462650 9.671460 8.382429 10.727452 8.835031 10.283070 7.102306 8.104726 12.078678 11.293975 6.134282 6.724344 12.954703 12.601049 3.768710 2.433508 1.418698 1.388743 2.798784 0.000000 9.190938 4.262578 2.463957 8.979949 7.804472 10.176641 8.460396 9.895873 6.452056 7.911788 11.511855 11.022802 5.687562 6.538057 12.501017 12.280655 3.790264 2.433518 1.416615 2.797891 1.389699 2.436839 0.000000 11.964438 7.128410 1.487790 11.802950 10.665164 13.030479 11.321718 12.759501 9.308972 10.724915 14.355818 13.871777 8.552215 9.338173 15.361610 15.139616 6.568077 5.126055 2.481719 4.911578 4.258595 3.779402 2.872078 0.000000 12.417266 7.488953 1.487845 12.349113 11.102951 13.473456 11.606626 13.065346 9.779844 10.864880 14.823818 14.088336 8.858396 9.465848 15.739402 15.402692 6.554659 5.125138 2.481711 4.259608 4.909225 2.875178 3.775131 2.466640 0.000000 1.995838 5.331514 11.362011 1.113182 2.211925 2.212404 3.197943 3.197948 3.004422 4.439355 3.015826 4.441269 4.312395 4.884818 4.313446 4.877883 6.462348 7.612465 10.088021 8.834214 7.742818 9.981612 9.024181 11.782388 12.545350 0.000000 3.119116 2.638888 8.390875 2.916875 2.160706 4.293151 3.446364 4.514164 1.089860 3.938370 5.527370 5.875252 2.183791 3.442368 6.689749 6.831391 3.660408 4.673467 7.111028 5.876834 4.857266 6.978264 6.139037 8.932717 9.542991 3.051681 0.000000 5.571986 4.634655 10.709075 4.580884 3.437654 4.248107 2.158621 2.917750 3.936520 1.087918 5.360052 3.128994 3.423258 2.166520 5.461863 4.530743 5.171941 6.557346 9.298999 7.377941 7.314369 8.703332 8.650007 11.403817 11.437265 5.299310 5.026226 0.000000 3.109148 7.929437 14.148737 2.910249 4.288984 2.154780 4.507389 3.437919 5.516060 5.867771 1.088729 3.930282 6.684995 6.829800 2.175982 3.423714 8.907290 10.209043 12.834803 11.293150 10.557599 12.542380 11.880741 14.688970 15.241955 3.056347 5.776887 6.347705 0.000000 5.569496 6.845672 13.174191 4.580458 4.250178 3.437126 2.918672 2.159439 5.364305 3.131173 3.928062 1.086524 5.463603 4.529085 3.421829 2.171462 7.528559 8.965727 11.758729 9.830151 9.663014 11.181550 11.034827 13.846815 13.960290 5.301789 6.356816 2.620069 5.016761 0.000000 6.168024 2.715089 8.271775 5.384769 3.874675 5.729312 3.387491 4.741665 3.441846 2.159438 7.054102 5.409539 2.163495 1.088022 7.512906 6.809201 2.964039 4.215029 6.871837 5.012106 5.024437 6.289449 6.300112 8.988875 8.972246 5.953617 4.337452 2.486503 7.870693 5.078343 0.000000 5.231316 9.370109 15.805084 4.769710 5.744092 3.381669 5.322047 3.873909 7.111553 6.440412 2.161367 3.422930 7.988321 7.701335 1.088619 2.154652 10.272173 11.678108 14.432556 12.688725 12.169247 14.012549 13.541672 16.398105 16.796356 5.115124 7.652703 6.507569 2.495376 4.316987 8.597728 0.000000 6.156788 8.934920 15.380075 5.376877 5.727392 3.868873 4.740504 3.385196 7.051276 5.411432 3.421783 2.159596 7.512589 6.808849 2.153694 1.089394 9.709288 11.159554 13.969114 12.069617 11.792944 13.428691 13.179839 16.028348 16.233589 5.950293 7.873919 5.080151 4.319993 2.489291 7.484220 2.479222 0.000000 0.982582 5.548343 11.378267 1.993743 2.653733 2.645225 3.432813 3.428261 3.353124 4.560526 3.343890 4.552272 4.501614 4.997882 4.486144 4.979716 6.247318 7.498800 10.084355 8.406154 8.045028 9.645268 9.330687 12.118332 12.375186 2.846256 3.464585 5.364854 3.437981 5.357031 6.021783 5.259328 5.999922 0.000000 6.448022 2.131314 6.244162 6.233270 4.836357 7.033391 5.037701 6.441247 3.823844 4.294062 8.375736 7.378101 2.705636 3.041956 9.115236 8.680697 1.105031 2.179450 4.857208 2.634490 3.465020 4.021754 4.612634 7.253092 6.887047 6.809801 4.167369 4.916448 8.973194 7.268850 2.819528 10.177200 9.479411 6.190417 0.000000 8.556627 3.985809 4.601770 8.487924 7.144834 9.369222 7.407813 8.807318 6.024502 6.611102 10.701069 9.716440 4.966106 5.327582 11.462251 11.022465 2.692939 2.167711 3.419895 1.090929 3.413473 2.143583 3.888810 5.876251 4.885320 9.002646 6.132231 7.127608 11.250596 9.548531 4.871826 12.515937 11.794515 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0.51402 0.25220 0.51277 0.25957 0.51276 0.25896 -4.8338 -1.7968 -1.9388 5.5093 -89.8769 -150.6506 -137.7301 -0.7927 -4.1046 2.3770 36.2089 -24.5647 -11.6442 -0.7927 -4.1046 2.3770 -299.5011 -59.2294 7.5459 40.6403 -45.4202 0.2921 -27.5203 -3.6297 -18.5111 8.1380 -16912.1633 -1008.5981 -770.8037 119.7272 -331.0267 -41.4968 -194.7626 -153.4758 -160.7468 -3948.4228 -3604.5480 -287.2053 44.0076 -147.5695 4.8703 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,16,15,12,11,20,21,14,22,23,10,9,17,18,13,19,8,7,6,5,4,2,3,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:45ON2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s7;s6;s8;s2s9;s10s13;s11;s12s15;s2;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s4;s9;s10;s11;s12;s14;s15;s16;s1;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525916 0.000000 11.618065 6.553828 0.000000 1.477078 5.070040 11.474166 0.000000 2.535338 3.711274 10.232636 1.531830 0.000000 2.532150 6.090964 12.618911 1.531627 2.388345 0.000000 3.573300 4.254361 10.764662 2.427490 1.429029 2.358855 0.000000 3.572914 5.704435 12.232396 2.428258 2.361545 1.427786 1.478094 0.000000 3.223509 2.432310 8.878776 2.639149 1.397344 3.763893 2.464592 3.692952 0.000000 4.817713 3.786784 10.028594 3.761059 2.456822 3.745574 1.410841 2.634912 2.857795 0.000000 3.220086 7.480195 13.991360 2.646254 3.770036 1.403039 3.694230 2.464542 5.120510 5.031821 0.000000 4.816558 6.857563 13.302457 3.765187 3.747796 2.461769 2.632432 1.411730 5.029732 3.345244 2.862126 0.000000 4.562354 1.414922 7.942467 3.908901 2.438555 4.767229 2.840387 4.296222 1.428764 2.476088 6.167733 5.444671 0.000000 5.206286 2.502671 8.617519 4.326525 2.809471 4.740533 2.434460 3.867158 2.465484 1.411916 6.111657 4.734063 1.430522 0.000000 4.552905 8.390782 14.936941 3.900824 4.755629 2.428839 4.278451 2.822150 6.150712 5.429283 1.419760 2.464504 7.012534 6.688509 0.000000 5.201346 8.118861 14.617940 4.328219 4.742555 2.811210 3.865896 2.433477 6.109175 4.737434 2.461652 1.416438 6.705301 6.106429 1.417055 0.000000 6.570895 1.316344 5.735477 6.184159 4.770047 7.096479 5.096146 6.562248 3.588129 4.362574 8.489020 7.595183 2.383775 2.979401 9.308185 8.913811 0.000000 7.759195 2.439486 4.274565 7.462591 6.108553 8.471441 6.526231 7.994967 4.833333 5.792732 9.860407 9.044435 3.744858 4.391537 10.727744 10.361747 1.461040 0.000000 10.323489 5.183278 1.394962 10.142156 8.871711 11.255513 9.378203 10.846678 7.531485 8.642166 12.633322 11.911765 6.562131 7.232235 13.559224 13.227904 4.340519 2.879607 0.000000 8.907720 3.716834 3.742204 8.648634 7.256963 9.565847 7.527271 8.983755 6.055340 6.652150 10.950740 9.930590 4.883373 5.279719 11.738330 11.276633 2.501275 1.423166 2.464050 0.000000 8.034356 2.930716 3.743361 7.777291 6.551763 8.938534 7.177925 8.625981 5.187444 6.611282 10.305986 9.773498 4.342285 5.234251 11.284259 11.042849 2.524394 1.425822 2.468374 2.439177 0.000000 10.100999 4.904343 2.464876 9.892952 8.538026 10.878365 8.877197 10.341007 7.279391 8.019652 12.263447 11.310486 6.167712 6.632296 13.090520 12.654952 3.797158 2.467682 1.434096 1.402835 2.824839 0.000000 9.329293 4.328662 2.466514 9.130369 7.937804 10.322178 8.575938 10.024741 6.564378 7.980804 11.682350 11.167255 5.740250 6.590966 12.677350 12.441037 3.806769 2.462544 1.437683 2.817028 1.399010 2.457836 0.000000 12.064643 7.206706 1.469940 11.944113 10.798197 13.176872 11.453012 12.902262 9.415878 10.824163 14.525001 14.038587 8.617992 9.423710 15.545203 15.317976 6.601836 5.171657 2.484704 4.948434 4.277358 3.810363 2.878412 0.000000 12.684276 7.575904 1.469311 12.551752 11.258065 13.627784 11.685591 13.155181 9.940679 10.852836 15.007879 14.154740 8.915686 9.452820 15.891817 15.495663 6.593772 5.172120 2.482032 4.278022 4.950220 2.875200 3.810821 2.540760 0.000000 2.026618 5.361095 11.622045 1.105616 2.192267 2.192196 3.160958 3.161066 3.012631 4.418197 3.024467 4.425602 4.330442 4.876659 4.324211 4.880726 6.583705 7.767132 10.328778 9.043137 7.896607 10.221318 9.209852 11.966513 12.783412 0.000000 3.157249 2.627967 8.629004 2.942416 2.183390 4.324365 3.466415 4.543452 1.094250 3.951815 5.577533 5.930133 2.178247 3.451313 6.752770 6.895654 3.834234 4.856196 7.338459 6.152878 4.957088 7.258838 6.264289 9.036934 9.771165 3.082626 0.000000 5.707429 4.674570 10.633915 4.613577 3.458264 4.287621 2.187113 2.960545 3.953598 1.096075 5.423353 3.191226 3.465179 2.176021 5.543155 4.601383 5.068202 6.459638 9.261544 7.171993 7.373285 8.538522 8.705044 11.498439 11.368644 5.278835 5.047457 0.000000 3.124099 7.978425 14.394046 2.928125 4.311340 2.174750 4.531594 3.458775 5.556294 5.919434 1.095555 3.957664 6.749080 6.882813 2.192453 3.457704 9.046473 10.363137 13.062264 11.503090 10.703844 12.776148 12.051522 14.850299 15.458932 3.078801 5.818170 6.410186 0.000000 5.701571 6.933885 13.204158 4.616498 4.287994 3.462348 2.957355 2.188948 5.420089 3.190658 3.957997 1.095901 5.556330 4.595348 3.455624 2.183616 7.527679 8.967009 11.818458 9.746043 9.795621 11.130024 11.169366 14.013243 13.979899 5.289024 6.415987 2.684835 5.053538 0.000000 6.286949 2.747236 8.154583 5.420785 3.904980 5.774002 3.428280 4.791063 3.454359 2.174476 7.122408 5.482314 2.184839 1.096221 7.599742 6.889591 2.780342 4.059420 6.793784 4.742883 5.046163 6.079648 6.316140 9.053694 8.885371 5.947256 4.349216 2.500381 7.933506 5.155152 0.000000 5.310067 9.458037 16.000916 4.816039 5.794047 3.424136 5.372562 3.917815 7.181884 6.519452 2.183369 3.452074 8.089080 7.784039 1.095736 2.178915 10.386970 11.802223 14.626312 12.816752 12.339617 14.167163 13.729283 16.591353 16.963941 5.144354 7.724927 6.595510 2.526176 4.353119 8.691538 0.000000 6.275050 9.031433 15.474480 5.423272 5.776575 3.907210 4.790603 3.428172 7.120692 5.487247 3.450083 2.177736 7.617347 6.890154 2.177039 1.096065 9.759627 11.212514 14.082928 12.065473 11.949940 13.453016 13.344325 16.216110 16.306736 5.959006 7.946129 5.163194 4.358342 2.509243 7.577197 2.499966 0.000000 0.991939 5.546202 11.593995 2.018280 2.702472 2.722868 3.524946 3.536099 3.384317 4.674432 3.416522 4.688897 4.558397 5.089012 4.589064 5.113505 6.446452 7.673633 10.284061 8.714103 8.098680 9.942085 9.398582 12.143083 12.575421 2.860233 3.460409 5.507190 3.466594 5.507225 6.131243 5.360590 6.143179 0.000000 6.768433 2.122024 6.286508 6.367068 4.907582 7.090773 4.974838 6.400784 3.938684 4.072547 8.464530 7.296165 2.653564 2.777850 9.156534 8.641061 1.112420 2.185839 4.915279 2.669134 3.488367 4.070286 4.647872 7.311935 6.944447 6.920136 4.393787 4.618074 9.108502 7.117414 2.383019 10.236364 9.414829 6.501396 0.000000 8.982425 4.026508 4.623607 8.706196 7.277622 9.486066 7.376526 8.794147 6.204002 6.403517 10.854182 9.632940 4.962046 5.112154 11.541466 10.988645 2.712463 2.180811 3.453240 1.097983 3.436597 2.161724 3.915009 5.923547 4.904565 9.215870 6.453130 6.803266 11.473247 9.366309 4.476211 12.616854 11.716044 8.685253 2.406545 0.000000 7.351967 2.601375 4.636248 7.072674 5.946149 8.304206 6.704561 8.108587 4.572169 6.303692 9.644096 9.319556 3.941315 5.003691 10.683235 10.535014 2.725781 2.166898 3.465128 3.424778 1.095116 3.919778 2.173163 4.921795 5.933335 7.077356 4.220555 7.152596 9.982049 9.434741 5.008654 11.718245 11.480723 7.529918 3.820725 4.332341 0.000000 10.979784 5.847868 2.720657 10.786764 9.409242 11.711769 9.661868 11.111271 8.196068 8.734294 13.091827 12.014360 7.040452 7.379895 13.865348 13.370323 4.658048 3.447352 2.199110 2.157313 3.917965 1.093305 3.458430 4.184991 2.526200 11.172368 8.228150 9.167604 13.637398 11.770667 6.743572 14.942182 14.126135 10.756910 4.732104 2.468634 5.012767 0.000000 9.691732 4.977070 2.717946 9.518555 8.426024 10.782678 9.169179 10.587287 7.043279 8.675357 12.113120 11.778211 6.368508 7.318133 13.168679 13.012791 4.675452 3.443219 2.200053 3.910379 2.152515 3.456564 1.093494 2.524925 4.181584 9.481722 6.618370 9.447084 12.411710 11.841749 7.124463 14.200394 13.946299 9.852335 5.603406 5.008356 2.487863 4.377335 0.000000 11.600634 7.080208 2.144973 11.591836 10.541553 12.894701 11.314555 12.733941 9.145279 10.809254 14.209845 13.932977 8.489842 9.431417 15.295770 15.164831 6.595374 5.223099 2.827466 5.180875 4.202360 4.184972 2.874858 1.108567 3.281307 11.587357 8.653512 11.563918 14.461558 13.991151 9.182826 16.318402 16.103319 11.699219 7.376689 6.194243 4.709738 4.681628 2.325425 0.000000 11.999060 7.073799 2.143576 11.768808 10.622595 12.986440 11.258202 12.699804 9.258497 10.624484 14.333594 13.824590 8.460057 9.240510 15.341622 15.103878 6.580792 5.209795 2.819013 5.168297 4.191026 4.174640 2.866147 1.108499 3.285657 11.715727 8.900649 11.285544 14.669382 13.792506 8.865483 16.387848 15.995172 12.149894 7.360941 6.181580 4.700084 4.673062 2.323390 1.793635 0.000000 13.140916 8.285714 2.109014 13.039389 11.891078 14.271263 12.532254 13.985668 10.509140 11.876929 15.620364 15.110305 9.696177 10.471606 16.637082 16.397861 7.633497 6.187153 3.387881 5.824774 5.361063 4.573826 3.963122 1.101137 2.573108 13.064357 10.128919 12.526225 15.944413 15.064831 10.062899 17.684766 17.288025 13.206299 8.291082 6.731392 6.022902 4.731722 3.613232 1.786390 1.786369 0.000000 12.532059 7.619763 2.143246 12.496515 11.221254 13.560709 11.650951 13.101047 9.923792 10.841209 14.924191 14.095305 8.923323 9.464030 15.803988 15.419233 6.573819 5.214635 2.817917 4.196669 5.173419 2.866332 4.176205 3.284627 1.108664 12.804219 9.754374 11.361704 15.367028 13.931000 8.925629 16.865708 16.227603 12.348102 6.821257 4.685756 6.191297 2.326274 4.669396 3.758282 4.167061 3.350383 0.000000 13.618698 8.557425 2.109091 13.508211 12.242859 14.621316 12.711361 14.182044 10.906057 11.900132 15.997606 15.201633 9.919469 10.494901 16.909057 16.537648 7.627867 6.187708 3.386562 5.361612 5.826408 3.960132 4.575552 2.573804 1.101072 13.696779 10.683564 12.428484 16.420781 15.040247 9.938561 17.978156 17.360103 13.538316 8.022151 6.005633 6.743902 3.614112 4.729551 3.341122 3.351726 2.129420 1.786499 0.000000 12.919639 7.631723 2.143981 12.679252 11.316015 13.666877 11.615270 13.087034 10.046408 10.676058 15.061020 14.007501 8.913461 9.292678 15.867621 15.378672 6.577257 5.218519 2.820920 4.198145 5.179444 2.866377 4.182405 3.282703 1.108893 12.938562 9.991713 11.097295 15.581446 13.750773 8.617560 16.952185 16.139730 12.793896 6.822548 4.685930 6.198953 2.321929 4.677671 4.164400 3.761345 3.341883 1.793740 1.786808 0.000000 0.9277986 0.0598736 0.0573207 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 13199 LenP2D= 41173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.47D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1033.31764794158 -1033.43774705888 -0.120099117301 -1033.63124734156 -0.193500282684 -1033.64158398706 -0.010336645495 -1033.65820338167 -0.016619394616 -1033.66335633990 -0.005152958223 -1033.66349711565 -0.000140775755 -1033.66352960627 -0.000032490616 -1033.66354278433 -0.000013178063 -1033.66354232252 0.000000461808 -1033.66354335462 -0.000001032091 -1033.66354344515 -0.000000090540 -1033.66354350156 -0.000000056406 -1033.66354350307 -0.000000001510 -1033.66354350333 -0.000000000257 -1033.66354350339 -0.000000000062 -1033.66354350338 0.000000000012 -1033.66354350 17 1.029265557808e+03 -6.124043529448e+03 2.201398147972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90175361e+00 -7.06907675e-01 -7.62775376e-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 43 44 45 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002411479 0.035195536 -0.000259028 0.017540535 0.002402574 0.003437066 -0.008725744 -0.019862116 0.002186347 -0.000099093 -0.016267723 0.006058969 0.015547580 -0.005581996 0.002018472 -0.013624006 -0.008832865 0.001742304 0.009442429 0.010617859 0.006722737 -0.011006267 0.009785874 0.006966395 -0.007048645 0.000305597 0.002376955 -0.003954763 -0.008166424 -0.006015877 0.007753031 0.006208025 0.003614250 0.006512332 -0.007480014 -0.004873106 -0.020732162 0.009019050 0.007792917 0.002011535 -0.008209146 -0.006110477 0.009853415 0.009233710 0.004362165 0.002526952 -0.012211474 -0.006973875 -0.018902938 -0.000871331 0.000400268 0.015932346 -0.001885269 -0.007112636 -0.016046476 0.011025001 -0.001136092 0.001795610 -0.001404816 -0.005393262 0.003884199 -0.000822983 0.011374582 -0.006016322 -0.000321981 -0.003763867 0.000528238 -0.000314419 0.005860022 0.002992713 0.014262042 0.000076403 0.002360403 0.014405401 -0.001621967 0.000509022 -0.003782481 -0.004440001 -0.002336290 0.001175134 0.001511860 0.001537150 -0.004525002 -0.002559326 0.000890528 0.003844514 0.002376210 -0.000865217 -0.005417300 -0.003154468 -0.004662930 -0.002855152 -0.000785684 0.005006951 0.000622863 0.000175684 0.003806658 -0.002306689 -0.001401927 0.000222996 -0.001108716 -0.006290192 0.005669362 -0.000085833 -0.002442193 0.002289627 -0.000391698 -0.003897072 0.001629479 -0.000239355 -0.001610773 -0.000771129 -0.000335055 -0.002959016 0.000001945 -0.000334916 0.002919916 -0.002830748 -0.001130956 -0.000539723 0.001200219 -0.006293840 -0.000096287 -0.000372432 0.000084018 -0.001797837 -0.002585953 -0.001034928 0.001404280 0.000227053 0.000223209 0.001712753 0.001320289 -0.006335930 0.000144128 0.035195536 0.007241597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.67780671286 -1033.67784298659 -0.000036273727 -1033.67800548130 -0.000162494716 -1033.67799860239 0.000006878912 -1033.67800660624 -0.000008003846 -1033.67800672959 -0.000000123357 -1033.67800680933 -0.000000079740 -1033.67800681563 -0.000000006300 -1033.67800681585 -0.000000000219 -1033.67800681590 -0.000000000049 -1033.67800681591 -0.000000000006 -1033.67800682 11 1.028413841976e+03 -6.089666077033e+03 2.184751943591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755490 -14.035892 -13.986277 -9.953826 -9.952819 -9.940164 -9.939602 -9.935475 -9.932440 -9.910724 -9.908386 -9.907078 -9.905032 -9.904534 -9.904059 -9.903693 -9.903536 -9.903202 -9.903090 -9.902998 -9.902669 -9.902398 -9.901914 -9.901318 -9.896352 -0.921356 -0.878589 -0.845133 -0.799033 -0.771552 -0.758757 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2.168817 2.134650 2.368306 2.001474 1.950192 2.200091 2.067130 2.183454 1.956184 1.982405 2.172418 1.739579 1.734460 1.718771 1.947194 1.877215 1.776047 2.125361 1.968278 2.386910 2.545660 2.061397 1.973713 2.532437 3.279137 2.704895 3.174344 2.238365 2.424056 2.272666 2.230033 2.281721 2.161848 2.689870 2.671115 2.292202 2.561382 2.215904 2.042021 2.433171 2.355414 2.589397 2.564312 2.601093 2.648789 2.599251 2.403931 3.137286 2.861750 2.842094 2.860370 2.871469 2.875144 2.755897 2.804016 2.874065 2.863565 2.854860 2.808456 2.702749 2.948378 2.922319 2.969887 2.758192 2.817248 2.955654 2.901813 2.732219 2.557010 2.828852 2.810185 2.737710 2.615082 2.563461 2.705963 2.835688 2.809445 2.794872 2.829556 2.957146 2.819673 2.759863 2.680377 2.754702 2.848705 2.890737 3.019408 2.978176 3.065918 2.944301 3.996977 3.983529 4.773980 57.412254 57.411729 57.408048 57.391617 57.412928 57.413079 57.394537 57.406252 57.406949 57.402324 57.398852 57.409045 57.413480 57.396406 57.393181 57.390967 57.393849 57.402200 57.401255 57.381465 57.386037 57.382644 80.069774 80.067448 105.850585 1.028413841976D+03 PT4902S Sat Dec 9 16:06:19 2017 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 43 44 45 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.421422 -0.097791 -0.168437 -0.335890 0.239252 0.212654 0.181009 0.179457 -0.573769 -0.397117 -0.414972 -0.409957 0.296816 -0.395427 -0.239139 -0.237408 -0.415664 0.465663 0.477336 -0.415751 -0.410630 -0.369890 -0.351489 -0.643337 -0.641084 0.247745 0.281728 0.242775 0.261341 0.244125 0.249018 0.230277 0.228539 0.341043 0.229337 0.227820 0.273599 0.222191 0.226070 0.235949 0.228431 0.227289 0.233783 0.227653 0.228275 0.00000 -9.94016 -9.93960 -9.93547 -9.93244 -9.91072 -9.90839 -9.90708 -9.90503 -9.90453 -9.90406 -9.90369 -9.90354 -9.90320 -9.90309 -9.90300 -9.90267 -9.90240 -9.90191 -9.90132 -9.89635 -0.92136 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85943 0.95069 0.90737 1.35261 1.00526 1.06682 0.56379 0.31862 0.27698 1.15966 0.83040 0.87355 0.76001 0.93994 0.89514 1.10901 -0.02694 0.28817 0.25357 1.15908 0.83122 0.80859 0.70241 0.94412 1.20480 0.94450 0.07888 0.41798 0.05813 1.17440 0.81391 0.73337 0.65036 0.88582 0.72254 0.95714 0.10956 0.05266 0.23281 1.17436 0.81371 0.75156 0.42652 0.92587 0.85496 0.81551 -0.08202 0.04554 0.05373 1.17437 0.81373 0.75261 0.42376 0.91981 0.85830 0.81554 -0.07294 0.05648 0.05689 1.17433 0.81374 0.75130 0.46495 0.90665 0.87232 0.83496 -0.06241 -0.01086 0.07160 1.17436 0.81372 0.75388 0.45519 0.91239 0.86742 0.82610 -0.06520 0.00435 0.07645 1.17435 0.81392 0.74742 0.59992 0.92448 0.87257 0.82766 0.12673 0.24147 0.23110 1.17436 0.81401 0.74765 0.55915 0.91734 0.87700 0.82497 0.08414 0.18127 0.21352 1.17437 0.81401 0.75052 0.56900 0.91926 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0.13706 1.17426 0.81439 0.73364 0.70670 0.92629 0.94643 0.81355 0.21191 0.21078 0.10834 1.17426 0.81439 0.73365 0.70639 0.87807 0.94987 0.85835 0.17811 0.21283 0.14012 0.51132 0.23877 0.51176 0.20888 0.51609 0.24749 0.51470 0.22778 0.51626 0.24529 0.51518 0.24356 0.51584 0.25758 0.51609 0.25919 0.48770 0.17442 0.51452 0.26968 0.51572 0.26200 0.51125 0.21738 0.51795 0.24453 0.51780 0.24397 0.51054 0.25071 0.51054 0.25055 0.51324 0.26863 0.51055 0.25165 0.51325 0.26784 0.51053 0.25247 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 43 44 45 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.433964 -0.082523 -0.149701 -0.332566 0.220258 0.201444 0.183424 0.181331 -0.559630 -0.393404 -0.402188 -0.396709 0.254535 -0.365652 -0.237075 -0.231308 -0.406982 0.468577 0.409700 -0.396985 -0.405315 -0.362709 -0.337073 -0.646281 -0.646018 0.249904 0.279364 0.236429 0.257524 0.238445 0.241266 0.226579 0.224720 0.337878 0.215802 0.222275 0.271373 0.237521 0.238228 0.238751 0.238909 0.218128 0.237805 0.218909 0.237003 0.00000 -2.39333747e+00 -5.38315500e-01 -8.42382095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0833 -1.3683 -2.1411 6.5926 -78.0730 -150.4784 -139.2026 -5.6722 -5.2021 3.9217 44.5117 -27.8938 -16.6179 -5.6722 -5.2021 3.9217 -415.6789 -39.4307 3.8774 27.4737 -6.5860 -8.0804 -26.0688 -13.9202 -25.0250 -5.2273 -16279.8848 -930.9033 -863.2433 -228.6172 -371.1453 -117.6007 -292.7185 -159.9095 -232.3713 -4016.5652 -3692.2483 -303.6716 94.7123 -168.0155 -39.3764 0 -1033.6780068 4.807E-9 5.626E-5 33.0933264,-20.7383215,-12.3550049,-4.2171574,-3.8676157,2.9156835 C01 [X(C22H20N2O1)] -2.3933375 -0.5383155 -0.8423821 @ -0.000039145 0.000116596 -0.000024717 0.000124192 0.000045237 0.000010299 0.000040695 -0.000025355 0.000008591 0.000018256 -0.000243331 -0.000009194 0.000042392 0.000015475 -0.000009293 -0.000027180 0.000070075 0.000023037 0.000069355 0.000062865 0.000035114 -0.000028462 -0.000025087 -0.000007484 -0.000093187 -0.000071877 -0.000023922 -0.000173689 -0.000015200 -0.000015588 0.000067522 -0.000035001 -0.000028757 0.000055040 -0.000009684 -0.000009868 -0.000170589 0.000127140 0.000115814 0.000242544 -0.000115424 -0.000086537 -0.000042399 0.000044784 0.000038124 -0.000057991 -0.000021610 -0.000013368 -0.000096267 -0.000102268 -0.000078085 0.000111835 0.000014807 -0.000024426 -0.000086472 0.000086061 -0.000028860 -0.000054146 -0.000009046 0.000033375 -0.000098672 0.000009227 0.000020831 0.000063490 0.000000234 -0.000010261 0.000091957 -0.000014574 -0.000008735 -0.000011022 -0.000051449 0.000014505 -0.000032755 -0.000057252 0.000026745 0.000002803 0.000040504 0.000002919 0.000044777 0.000018415 0.000001141 0.000018286 0.000010024 0.000003160 -0.000025701 -0.000003964 0.000002098 -0.000014876 0.000012252 0.000008785 -0.000008423 0.000009264 0.000023652 -0.000000924 -0.000020499 -0.000013779 0.000010262 0.000013612 0.000011812 0.000025973 -0.000010412 0.000018531 -0.000017808 0.000041992 0.000025117 -0.000008965 0.000012133 -0.000007097 0.000004675 0.000007920 0.000005336 -0.000007840 -0.000018272 0.000002083 -0.000023219 -0.000023557 0.000018182 0.000025702 0.000022205 -0.000000695 -0.000002272 0.000014575 0.000001951 0.000019964 0.000025220 -0.000008775 0.000020096 0.000033642 -0.000037177 0.000009388 -0.000003204 -0.000001602 0.000012800 0.000022807 -0.000002982 308.24819999999977 AuxInfo=1/0/N:24,25,16,15,12,11,20,21,14,22,23,10,9,17,18,13,19,8,7,6,5,4,2,3,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:45ON2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s7;s6;s8;s2s9;s10s13;s11;s12s15;s2;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s4;s9;s10;s11;s12;s14;s15;s16;s1;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000225640 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:24,25,16,15,12,11,20,21,14,22,23,10,9,17,18,13,19,8,7,6,5,4,2,3,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:45ON2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s7;s6;s8;s2s9;s10s13;s11;s12s15;s2;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s4;s9;s10;s11;s12;s14;s15;s16;s1;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3827.inp" -scrdir="/scratch/" chk=000225640-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 000225640 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000233 0.000065 0.074497 0.022668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.954715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.8222580095 290 680 290 87 87 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 45 45 45 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,16,15,12,11,20,21,14,22,23,10,9,17,18,13,19,8,7,6,5,4,2,3,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:45ON2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s7;s6;s8;s2s9;s10s13;s11;s12s15;s2;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s4;s9;s10;s11;s12;s14;s15;s16;s1;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525917 0.000000 11.618066 6.553828 0.000000 1.477078 5.070041 11.474166 0.000000 2.535338 3.711274 10.232636 1.531830 0.000000 2.532150 6.090964 12.618911 1.531627 2.388345 0.000000 3.573301 4.254361 10.764662 2.427491 1.429030 2.358854 0.000000 3.572914 5.704435 12.232397 2.428259 2.361545 1.427786 1.478094 0.000000 3.223510 2.432310 8.878775 2.639149 1.397345 3.763893 2.464593 3.692953 0.000000 4.817713 3.786785 10.028595 3.761059 2.456822 3.745573 1.410841 2.634912 2.857795 0.000000 3.220085 7.480195 13.991359 2.646254 3.770035 1.403039 3.694230 2.464541 5.120511 5.031820 0.000000 4.816558 6.857564 13.302458 3.765187 3.747796 2.461770 2.632431 1.411730 5.029733 3.345244 2.862127 0.000000 4.562355 1.414922 7.942467 3.908900 2.438555 4.767228 2.840387 4.296222 1.428763 2.476088 6.167732 5.444671 0.000000 5.206286 2.502671 8.617519 4.326525 2.809472 4.740532 2.434460 3.867158 2.465485 1.411916 6.111657 4.734063 1.430523 0.000000 4.552904 8.390782 14.936940 3.900824 4.755628 2.428839 4.278450 2.822149 6.150712 5.429282 1.419760 2.464504 7.012533 6.688508 0.000000 5.201346 8.118862 14.617941 4.328220 4.742556 2.811210 3.865896 2.433477 6.109175 4.737434 2.461652 1.416438 6.705301 6.106429 1.417055 0.000000 6.570895 1.316343 5.735477 6.184159 4.770046 7.096478 5.096146 6.562248 3.588128 4.362574 8.489019 7.595183 2.383775 2.979401 9.308185 8.913811 0.000000 7.759195 2.439485 4.274565 7.462591 6.108553 8.471441 6.526231 7.994968 4.833333 5.792732 9.860407 9.044435 3.744858 4.391538 10.727743 10.361748 1.461041 0.000000 10.323490 5.183278 1.394962 10.142156 8.871712 11.255513 9.378204 10.846678 7.531485 8.642166 12.633322 11.911765 6.562132 7.232236 13.559224 13.227905 4.340520 2.879608 0.000000 8.907721 3.716834 3.742205 8.648634 7.256964 9.565847 7.527272 8.983756 6.055339 6.652150 10.950740 9.930590 4.883373 5.279719 11.738330 11.276633 2.501275 1.423166 2.464051 0.000000 8.034356 2.930715 3.743361 7.777291 6.551763 8.938534 7.177925 8.625981 5.187444 6.611283 10.305986 9.773498 4.342285 5.234252 11.284258 11.042849 2.524394 1.425822 2.468374 2.439178 0.000000 10.101000 4.904343 2.464876 9.892953 8.538026 10.878365 8.877198 10.341008 7.279391 8.019653 12.263447 11.310486 6.167713 6.632297 13.090520 12.654952 3.797159 2.467683 1.434097 1.402836 2.824839 0.000000 9.329293 4.328662 2.466515 9.130369 7.937803 10.322178 8.575938 10.024741 6.564378 7.980805 11.682350 11.167256 5.740250 6.590967 12.677349 12.441038 3.806769 2.462544 1.437684 2.817029 1.399010 2.457837 0.000000 12.064643 7.206705 1.469939 11.944113 10.798197 13.176872 11.453011 12.902261 9.415878 10.824162 14.525001 14.038587 8.617991 9.423709 15.545202 15.317975 6.601836 5.171657 2.484703 4.948433 4.277357 3.810363 2.878411 0.000000 12.684276 7.575904 1.469311 12.551752 11.258064 13.627784 11.685591 13.155181 9.940678 10.852836 15.007878 14.154740 8.915686 9.452820 15.891817 15.495663 6.593772 5.172119 2.482032 4.278022 4.950220 2.875199 3.810821 2.540759 0.000000 2.026618 5.361095 11.622045 1.105616 2.192267 2.192196 3.160958 3.161066 3.012631 4.418197 3.024467 4.425602 4.330442 4.876660 4.324211 4.880726 6.583705 7.767133 10.328779 9.043138 7.896607 10.221319 9.209853 11.966513 12.783412 0.000000 3.157250 2.627968 8.629004 2.942417 2.183389 4.324365 3.466415 4.543453 1.094250 3.951815 5.577533 5.930133 2.178247 3.451313 6.752770 6.895654 3.834234 4.856196 7.338459 6.152877 4.957088 7.258838 6.264289 9.036934 9.771165 3.082627 0.000000 5.707429 4.674570 10.633915 4.613577 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4.349215 2.500381 7.933505 5.155153 0.000000 5.310067 9.458037 16.000916 4.816039 5.794047 3.424136 5.372562 3.917814 7.181885 6.519452 2.183369 3.452074 8.089080 7.784039 1.095736 2.178915 10.386970 11.802224 14.626312 12.816752 12.339617 14.167163 13.729283 16.591352 16.963941 5.144354 7.724927 6.595510 2.526176 4.353119 8.691538 0.000000 6.275050 9.031433 15.474481 5.423272 5.776576 3.907210 4.790603 3.428172 7.120693 5.487247 3.450083 2.177736 7.617347 6.890154 2.177039 1.096065 9.759627 11.212514 14.082929 12.065473 11.949940 13.453017 13.344326 16.216110 16.306736 5.959006 7.946130 5.163195 4.358342 2.509244 7.577197 2.499966 0.000000 0.991939 5.546203 11.593995 2.018280 2.702472 2.722868 3.524946 3.536100 3.384317 4.674432 3.416521 4.688897 4.558397 5.089012 4.589063 5.113505 6.446451 7.673633 10.284061 8.714103 8.098680 9.942085 9.398582 12.143082 12.575420 2.860233 3.460409 5.507190 3.466593 5.507226 6.131242 5.360590 6.143179 0.000000 6.768433 2.122024 6.286509 6.367068 4.907582 7.090773 4.974838 6.400784 3.938684 4.072547 8.464529 7.296165 2.653564 2.777850 9.156534 8.641061 1.112420 2.185839 4.915280 2.669135 3.488367 4.070286 4.647872 7.311934 6.944447 6.920137 4.393787 4.618073 9.108502 7.117414 2.383019 10.236364 9.414829 6.501396 0.000000 8.982425 4.026507 4.623607 8.706196 7.277622 9.486065 7.376525 8.794147 6.204001 6.403517 10.854181 9.632939 4.962046 5.112153 11.541465 10.988645 2.712463 2.180811 3.453240 1.097983 3.436597 2.161724 3.915009 5.923546 4.904565 9.215870 6.453129 6.803265 11.473246 9.366309 4.476211 12.616853 11.716044 8.685253 2.406545 0.000000 7.351967 2.601375 4.636248 7.072673 5.946149 8.304205 6.704561 8.108587 4.572169 6.303692 9.644096 9.319556 3.941315 5.003691 10.683235 10.535013 2.725781 2.166898 3.465128 3.424778 1.095116 3.919778 2.173163 4.921795 5.933335 7.077356 4.220554 7.152595 9.982048 9.434741 5.008654 11.718245 11.480723 7.529917 3.820725 4.332341 0.000000 10.979785 5.847868 2.720657 10.786765 9.409243 11.711769 9.661868 11.111272 8.196068 8.734295 13.091827 12.014361 7.040453 7.379896 13.865348 13.370324 4.658049 3.447353 2.199110 2.157313 3.917965 1.093304 3.458431 4.184991 2.526200 11.172369 8.228150 9.167604 13.637398 11.770667 6.743573 14.942182 14.126136 10.756910 4.732105 2.468635 5.012767 0.000000 9.691733 4.977070 2.717946 9.518555 8.426024 10.782678 9.169180 10.587288 7.043278 8.675357 12.113120 11.778212 6.368508 7.318134 13.168679 13.012792 4.675452 3.443220 2.200053 3.910379 2.152515 3.456564 1.093493 2.524925 4.181583 9.481723 6.618370 9.447084 12.411710 11.841749 7.124463 14.200394 13.946300 9.852335 5.603406 5.008356 2.487864 4.377335 0.000000 11.600635 7.080208 2.144972 11.591836 10.541553 12.894701 11.314555 12.733941 9.145279 10.809255 14.209845 13.932977 8.489842 9.431417 15.295770 15.164832 6.595374 5.223099 2.827465 5.180875 4.202360 4.184972 2.874857 1.108567 3.281306 11.587358 8.653512 11.563918 14.461557 13.991152 9.182826 16.318402 16.103319 11.699219 7.376689 6.194242 4.709738 4.681628 2.325425 0.000000 11.999060 7.073799 2.143576 11.768809 10.622595 12.986440 11.258202 12.699804 9.258497 10.624485 14.333594 13.824590 8.460058 9.240511 15.341621 15.103879 6.580792 5.209795 2.819013 5.168298 4.191026 4.174640 2.866147 1.108499 3.285657 11.715727 8.900649 11.285543 14.669383 13.792507 8.865484 16.387848 15.995173 12.149894 7.360942 6.181581 4.700084 4.673062 2.323390 1.793635 0.000000 13.140916 8.285713 2.109014 13.039389 11.891077 14.271263 12.532254 13.985668 10.509139 11.876929 15.620363 15.110305 9.696177 10.471606 16.637082 16.397860 7.633497 6.187153 3.387880 5.824774 5.361062 4.573825 3.963121 1.101137 2.573108 13.064357 10.128918 12.526224 15.944412 15.064831 10.062898 17.684766 17.288025 13.206299 8.291082 6.731391 6.022902 4.731721 3.613231 1.786389 1.786368 0.000000 12.532059 7.619763 2.143246 12.496515 11.221254 13.560709 11.650951 13.101047 9.923792 10.841210 14.924190 14.095305 8.923323 9.464030 15.803987 15.419233 6.573820 5.214634 2.817916 4.196669 5.173419 2.866332 4.176205 3.284626 1.108664 12.804219 9.754374 11.361704 15.367027 13.931001 8.925629 16.865708 16.227603 12.348102 6.821257 4.685756 6.191297 2.326274 4.669395 3.758281 4.167061 3.350383 0.000000 13.618699 8.557424 2.109090 13.508210 12.242859 14.621316 12.711361 14.182045 10.906056 11.900132 15.997606 15.201633 9.919469 10.494901 16.909056 16.537648 7.627867 6.187708 3.386561 5.361612 5.826407 3.960131 4.575552 2.573803 1.101073 13.696779 10.683563 12.428483 16.420781 15.040248 9.938561 17.978156 17.360103 13.538316 8.022151 6.005633 6.743902 3.614112 4.729550 3.341121 3.351726 2.129420 1.786499 0.000000 12.919639 7.631722 2.143981 12.679252 11.316014 13.666877 11.615270 13.087034 10.046407 10.676058 15.061019 14.007501 8.913461 9.292677 15.867620 15.378671 6.577257 5.218519 2.820920 4.198144 5.179443 2.866376 4.182405 3.282703 1.108893 12.938562 9.991712 11.097294 15.581446 13.750773 8.617560 16.952185 16.139730 12.793895 6.822548 4.685930 6.198952 2.321929 4.677671 4.164400 3.761345 3.341883 1.793740 1.786808 0.000000 C22H20N2O 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 0 0 0 308.24819999999977 AuxInfo=1/0/N:24,25,16,15,12,11,20,21,14,22,23,10,9,17,18,13,19,8,7,6,5,4,2,3,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:45ON2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s7;s6;s8;s2s9;s10s13;s11;s12s15;s2;s17;s3;s18;s18;s19s20;s19s21;s3;s3;s4;s9;s10;s11;s12;s14;s15;s16;s1;s17;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9277985 0.0598736 0.0573207 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= 18145 NPrTT= 93250 LenC2= 13199 LenP2D= 41173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.47D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 264 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1033.34872384824 -1033.45349771461 -0.104773866367 -1033.62745344199 -0.173955727382 -1033.22798247691 0.399470965076 -1033.63221092659 -0.404228449676 -1033.67711003849 -0.044899111897 -1033.67778882311 -0.000678784627 -1033.67797008404 -0.000181260922 -1033.67797517435 -0.000005090312 -1033.67798018378 -0.000005009432 -1033.67797965604 0.000000527745 -1033.67798069665 -0.000001040618 -1033.67798074205 -0.000000045399 -1033.67798077270 -0.000000030652 -1033.67798077476 -0.000000002052 -1033.67798077488 -0.000000000121 -1033.67798077490 -0.000000000021 -1033.67798077491 -0.000000000010 -1033.67798077 18 1.028414012658e+03 -6.089666444674e+03 2.184752193231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564545. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.58D+03 4.50D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 4.23D+02 3.22D+00. 135 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.70D+00 1.23D-01. 135 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 6.76D-04 2.76D-03. 100 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.00D-07 2.15D-05. 16 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.02D-11 3.52D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.71D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 658 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 697.789 10.589 229.597 3.334 -10.317 132.704 1194.731 13.094 496.589 13.279 -29.260 225.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4425.800S Sat Dec 9 16:25:04 2017 -18.75549 -14.03588 -13.98628 -9.95382 -9.95282 -9.94016 -9.93961 -9.93548 -9.93243 -9.91073 -9.90838 -9.90708 -9.90503 -9.90453 -9.90406 -9.90369 -9.90353 -9.90320 -9.90309 -9.90300 -9.90267 -9.90239 -9.90191 -9.90132 -9.89634 -0.92135 -0.87858 -0.84513 -0.79903 -0.77155 -0.75876 -0.71701 -0.69497 -0.68608 -0.68324 -0.66998 -0.66391 -0.64561 -0.61697 -0.61269 -0.57427 -0.55614 -0.54865 -0.52730 -0.52474 -0.51471 -0.49634 -0.47988 -0.46957 -0.45628 -0.43959 -0.43575 -0.42498 -0.42202 -0.41040 -0.40359 -0.40106 -0.39361 -0.38942 -0.38231 -0.37852 -0.37749 -0.37499 -0.37181 -0.36715 -0.36345 -0.34933 -0.34306 -0.33315 -0.33067 -0.32593 -0.32268 -0.31434 -0.30018 -0.29665 -0.29518 -0.29408 -0.26910 -0.26278 -0.23568 -0.23004 -0.22640 -0.22238 -0.21288 -0.20458 -0.18143 -0.16473 -0.08057 -0.05133 -0.04696 -0.03501 -0.02381 0.00457 0.02490 0.06055 0.06371 0.07344 0.08619 0.08789 0.09428 0.09935 0.10227 0.11397 0.11508 0.12574 0.13136 0.13213 0.13222 0.13339 0.13797 0.14196 0.14242 0.14956 0.15415 0.15616 0.16243 0.16929 0.17533 0.18282 0.18929 0.19228 0.20172 0.20230 0.20687 0.21050 0.21412 0.22393 0.22693 0.23215 0.23330 0.24524 0.25680 0.26175 0.26759 0.27424 0.27729 0.28335 0.28435 0.29489 0.29717 0.30520 0.30685 0.31481 0.31660 0.31723 0.32517 0.33103 0.33318 0.33888 0.34078 0.34290 0.34645 0.34759 0.35257 0.35667 0.36551 0.36598 0.36762 0.37311 0.37936 0.38330 0.38436 0.39044 0.39410 0.39787 0.40231 0.40458 0.40955 0.41332 0.41502 0.42088 0.42299 0.43088 0.43598 0.43933 0.44245 0.44433 0.45192 0.45778 0.46195 0.46754 0.48232 0.49127 0.49742 0.50046 0.50889 0.51760 0.53007 0.53301 0.53890 0.54297 0.56639 0.57136 0.58587 0.59515 0.60620 0.61505 0.62598 0.63446 0.63877 0.64663 0.65558 0.65909 0.66530 0.67302 0.68091 0.68412 0.70213 0.72481 0.73088 0.73940 0.75293 0.76311 0.78142 0.81160 0.82084 0.83155 0.83637 0.85425 0.87242 0.89871 0.91089 0.92678 0.93478 0.93716 0.95283 0.96239 0.97639 0.98448 0.99203 0.99600 1.01334 1.01674 1.01950 1.04191 1.04523 1.04612 1.04937 1.07622 1.08194 1.09039 1.09878 1.10760 1.12082 1.13072 1.14705 1.16964 1.17993 1.18468 1.20625 1.21195 1.23888 1.28174 1.29088 1.30150 1.31143 1.37388 1.39808 1.42302 1.46261 1.46676 1.47529 1.54030 1.54596 1.65820 22.27232 22.32815 22.45653 22.51597 22.52963 22.54028 22.55980 22.57712 22.58309 22.59877 22.60542 22.62667 22.65572 22.67682 22.68609 22.71217 22.74060 22.74174 22.75320 22.78861 22.79631 22.82347 31.54028 31.57791 41.49909 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 43 44 45 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.433995 -0.082570 -0.149666 -0.332559 0.220249 0.201553 0.183453 0.181281 -0.559606 -0.393448 -0.402173 -0.396674 0.254670 -0.365712 -0.237118 -0.231299 -0.406999 0.468613 0.409762 -0.397011 -0.405336 -0.362730 -0.337138 -0.646425 -0.645926 0.249885 0.279346 0.236419 0.257485 0.238426 0.241276 0.226590 0.224730 0.337883 0.215792 0.222283 0.271380 0.237562 0.238214 0.238761 0.238944 0.218162 0.237787 0.218890 0.236989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.096111 -0.082570 -0.149666 -0.082673 0.220249 0.201553 0.183453 0.181281 -0.280261 -0.157030 -0.144688 -0.158248 0.254670 -0.124435 -0.010527 -0.006569 -0.191207 0.468613 0.409762 -0.174728 -0.133956 -0.125169 -0.098924 0.049442 0.047739 0.00000 2.41258865e+00 -9.28477298e-01 2.10927272e-01 6.97789275e+02 1.05893666e+01 2.29597018e+02 3.33415087e+00 -1.03174043e+01 1.32704004e+02 -7.3798 -3.1225 -2.5325 -0.0008 0.0005 0.0016 19.8066 24.7537 31.4545 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 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|A|A|A|A|A|A|A|A|A 19.6828 24.7277 31.4526 58.0602 74.6895 85.3382 111.3715 115.1811 129.8366 130.0538 157.5164 178.9289 190.5955 196.7777 209.4542 251.4527 253.5532 299.4836 339.4688 351.4871 360.6997 374.7945 387.6745 426.7175 435.0077 441.5143 450.4641 468.2423 489.9076 521.4450 529.6597 533.2658 554.2820 583.5871 611.6850 617.3881 632.8123 671.1482 711.0654 719.6580 735.0991 741.8892 750.1799 769.0744 796.5222 806.0802 822.3569 827.4554 830.3708 857.6678 879.9181 911.3633 928.9364 939.7625 940.5016 949.5772 949.8383 969.3900 976.7072 985.1452 988.0866 994.2355 995.5389 1024.2334 1056.1838 1094.8079 1105.3332 1105.5090 1110.3190 1127.2712 1141.2311 1164.5191 1166.2112 1182.4057 1187.3542 1195.5018 1202.1363 1206.2600 1238.2381 1257.5910 1264.7835 1281.0811 1298.4708 1316.3313 1347.5649 1355.8233 1361.7515 1367.8474 1387.9519 1391.7831 1429.3923 1442.4478 1448.1935 1450.0035 1455.3201 1459.3073 1464.2511 1475.8773 1483.1760 1492.2879 1505.7564 1532.1390 1549.0192 1570.8151 1583.0782 1593.2738 1617.6690 1629.3191 1633.7871 2934.3665 2944.9638 2952.7430 3012.4833 3016.7988 3025.0098 3098.6992 3108.6660 3114.0198 3121.5735 3123.0440 3132.8553 3144.1952 3145.2533 3145.8194 3159.4718 3161.4118 3164.8674 3169.0028 3547.5098 5.3351 4.0439 4.3515 4.9806 2.4222 4.5944 1.8847 3.6987 3.2861 4.4647 2.9674 4.1534 1.9034 1.7671 4.3479 3.7141 2.6078 4.0833 3.7559 1.3341 4.1499 3.8872 3.9840 3.0368 3.7908 4.0127 3.7577 3.8151 4.2628 2.8076 4.5909 3.7206 4.0223 4.1374 4.4178 6.3306 7.0816 4.5074 4.6291 5.0441 3.5114 3.5288 2.0380 2.6623 3.3604 1.3293 2.3299 2.2848 1.7293 3.3714 1.4727 1.8647 2.5699 2.8551 1.4063 1.3812 1.4353 4.3560 1.5588 1.3251 1.4779 3.8055 3.7609 2.0977 1.5032 2.0994 1.7002 1.3579 1.3251 1.4829 1.4658 1.6822 1.1927 1.5711 1.3580 1.6172 1.5089 1.6322 2.1341 2.8986 1.7551 1.5470 1.8193 1.6146 2.8823 1.2045 2.6420 4.0218 4.4250 2.7573 1.2581 2.5519 2.5992 3.5634 2.7765 1.3498 1.0405 1.0460 4.1833 1.1061 1.1312 2.8204 7.1016 7.2008 6.1098 6.7592 7.2854 7.3334 6.4306 1.0854 1.0368 1.0391 1.1000 1.1023 1.0835 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