Gaussian 09 GINC-KIMIK2077 CBGUSER 000199325 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:15,17,16,14,12,18,19,10,20,21,8,4,5,6,7,11,13,9,3,1,2/E:(6,7)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:44NNN2CCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s11;s11;s12;s14s16;s13;s13;s3s18;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5603.inp" -scrdir="/scratch/" chk=000199325.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 000199325 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 14 14 14 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 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 4 5 8 6 7 9 20 21 6 22 23 7 24 25 26 27 28 29 10 30 31 11 12 13 32 33 14 15 16 34 18 19 17 35 36 37 38 17 39 40 20 41 21 42 43 44 1.5007 1.5012 1.4992 1.4991 1.5019 1.4568 1.359 1.3593 1.5419 1.1107 1.1121 1.5417 1.1119 1.1111 1.111 1.1123 1.1123 1.1108 1.5419 1.1109 1.1128 1.4169 1.4047 1.5008 1.1089 1.1122 1.4026 1.4937 1.3964 1.0887 1.4034 1.4034 1.3971 1.089 1.0966 1.0984 1.1031 1.3967 1.088 1.088 1.403 1.0862 1.4027 1.0869 1.0962 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 4 4 5 6 6 7 20 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 1 10 10 30 2 2 11 8 8 8 13 13 32 9 9 14 9 9 16 10 10 18 11 11 17 11 11 11 36 36 37 12 12 17 14 14 16 13 13 20 13 13 21 3 3 18 3 3 19 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 9 9 21 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 30 31 30 31 31 11 12 12 13 32 33 32 33 33 14 15 15 16 34 34 18 19 19 17 35 35 36 37 38 37 38 38 17 39 39 16 40 40 20 41 41 21 42 42 18 43 43 19 44 44 109.6588 111.2371 110.7137 110.1201 113.6443 111.3001 117.7313 109.3009 108.3901 112.8292 109.1946 109.6642 107.3843 109.4472 112.8163 108.2826 109.6161 109.0349 107.5576 108.5844 108.2159 113.1138 109.7454 109.5088 107.6315 109.07 112.3275 108.4458 109.857 109.6765 107.4193 108.6027 113.501 109.0499 110.1237 108.9601 106.508 117.3943 122.7094 119.8755 110.4482 110.314 109.1625 110.9326 111.1484 104.6858 118.778 121.7251 119.4963 120.4061 120.1518 119.4417 120.7122 120.6611 118.6255 121.0124 119.4822 119.5051 112.3747 110.9815 111.4085 107.6862 107.2153 106.9104 119.963 119.8712 120.1654 119.9625 119.9043 120.1332 118.9037 120.7874 120.3089 118.9207 120.696 120.3832 122.9154 115.913 121.1716 122.9032 115.9112 121.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 21 21 20 20 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 30 30 30 31 31 31 2 2 12 12 2 2 11 11 8 8 32 32 33 33 9 9 15 15 9 9 9 14 14 14 9 9 34 34 10 10 19 19 10 10 18 18 11 11 35 35 12 12 39 39 13 13 41 41 13 13 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 10 30 31 10 30 31 4 26 27 4 26 27 5 28 29 5 28 29 11 12 11 12 18 43 19 44 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 13 32 33 13 32 33 13 32 33 14 15 14 15 16 34 16 34 18 19 18 19 18 19 17 35 17 35 36 37 38 36 37 38 17 39 17 39 20 41 20 41 21 42 21 42 16 40 16 40 14 40 14 40 3 43 3 43 3 44 3 44 -60.6686 -179.5854 61.6263 176.5261 57.6094 -61.179 59.941 -62.3888 178.6863 -176.9443 60.7259 -58.199 -80.1304 42.7037 161.2554 157.6731 -79.4928 39.0589 -60.7997 -179.8701 60.9753 173.5593 54.489 -64.6656 60.2834 -61.7559 179.6805 -172.7555 65.2052 -53.3584 -143.5706 34.7625 91.4179 -90.249 0.0275 -179.9671 -0.04 179.9514 60.596 178.701 -63.3564 179.0121 -62.8829 55.0597 -63.5773 54.5277 172.4703 -59.2759 64.2433 -177.9063 64.9472 -171.5336 -53.6832 -177.5536 -54.0344 63.8161 -173.2373 63.7647 -50.744 61.9123 -61.0856 -175.5944 -54.5665 -177.5644 67.9268 178.1659 -2.1192 -0.2166 179.4983 -177.7275 2.4966 0.5657 -179.2102 -89.2551 90.3381 33.3819 -147.0249 149.4223 -30.9844 -0.1855 -179.9581 -179.9069 0.3205 150.3538 -89.0 30.0109 -29.9332 90.7129 -150.2762 -0.5108 179.7093 179.2667 -0.5133 179.7569 -0.3022 0.1555 -179.9036 -179.7687 0.3145 -0.1671 179.9161 0.2429 -179.7534 -179.9845 0.0192 0.1068 -179.8969 179.8861 -0.1176 -0.0875 179.9068 179.9713 -0.0343 0.1121 -179.8788 -179.9708 0.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12187 LenP2D= 38332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.57D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00421 0.00479 0.00640 0.00704 0.00743 0.00851 0.00986 0.01241 0.01515 0.01623 0.01829 0.01952 0.02043 0.02047 0.02048 0.02071 0.02080 0.02083 0.02104 0.02115 0.02119 0.02124 0.02134 0.02187 0.02196 0.02457 0.02643 0.04020 0.04192 0.04235 0.04474 0.04698 0.05217 0.05324 0.05440 0.05584 0.06035 0.06071 0.07165 0.07242 0.07611 0.08580 0.08795 0.08847 0.08868 0.08934 0.09154 0.09210 0.09621 0.12523 0.12707 0.12789 0.14633 0.15176 0.15839 0.15910 0.15996 0.15998 0.15999 0.16000 0.16000 0.16004 0.16009 0.16089 0.16274 0.17310 0.19723 0.20926 0.21689 0.21980 0.21998 0.22470 0.22812 0.23356 0.23464 0.24050 0.24890 0.25422 0.27153 0.27861 0.28412 0.29916 0.30119 0.31216 0.31807 0.32005 0.32275 0.32336 0.32362 0.32372 0.32381 0.32410 0.32441 0.32494 0.32509 0.32525 0.32632 0.32747 0.33030 0.33314 0.33836 0.34051 0.34098 0.34102 0.34388 0.34907 0.34995 0.35052 0.35108 0.35198 0.35279 0.35862 0.38386 0.41220 0.42480 0.43200 0.43411 0.44912 0.45160 0.45694 0.45955 0.47167 0.48302 0.51193 0.52382 RFO step: Lambda=-1.59386823D-07. 1 2 3 0.00120734 0.00000110 0.00000000 0.00000051 0.00000018 0.00000018 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 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 A81 A82 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 D116 D117 2.80473 2.80762 2.79773 2.79312 2.80756 2.70941 2.58356 2.58411 2.90910 2.08778 2.11667 2.90474 2.11657 2.09028 2.08698 2.10985 2.10746 2.08002 2.93780 2.11763 2.09158 2.71268 2.69172 2.86784 2.08969 2.08818 2.67561 2.87029 2.66556 2.06898 2.68087 2.68040 2.67103 2.07395 2.08645 2.09440 2.08822 2.66785 2.07139 2.06994 2.66996 2.07159 2.67028 2.07147 2.07164 2.07160 1.92216 1.97687 1.95675 1.93236 2.06190 2.05591 2.03363 1.93437 1.90801 1.94104 1.89453 1.89824 1.88645 1.92685 1.94815 1.89509 1.89780 1.90843 1.88682 1.91811 1.90160 1.95340 1.90749 1.89142 1.89124 1.92614 1.92354 1.91642 1.89930 1.91565 1.88219 1.96669 1.95573 1.88241 1.90355 1.88897 1.86231 2.09448 2.11008 2.07758 1.94197 1.91398 1.88082 1.91230 1.93744 1.87590 2.06825 2.12576 2.08773 2.11628 2.08822 2.07854 2.11956 2.12222 2.04078 2.13205 2.06610 2.08463 1.92876 1.96600 1.92792 1.86501 1.89772 1.87580 2.09320 2.08932 2.10061 2.07841 2.09923 2.10540 2.08873 2.10304 2.09137 2.08824 2.10265 2.09227 2.15732 2.01840 2.10747 2.15767 2.01839 2.10712 -1.00755 -3.09511 1.10638 3.06876 0.98119 -1.10050 1.00167 -1.11135 3.09361 -3.06338 1.10679 -0.97144 -1.26394 0.89079 2.93540 2.83081 -1.29764 0.74697 -1.00743 -3.09698 1.09503 2.82984 0.74029 -1.35089 1.01070 -1.08753 3.12469 -2.82392 1.36103 -0.70993 -2.73308 0.35905 1.15308 -2.03797 0.00065 -3.13836 -0.00154 3.13638 1.00922 3.09518 -1.13031 3.10485 -1.09237 0.96531 -1.12978 0.95618 3.01387 -1.00339 1.10935 -3.11784 1.13934 -3.03111 -0.97512 -3.08727 -0.97453 1.08146 -3.07832 1.08638 -0.95054 1.02141 -1.09707 -3.13400 -0.99828 -3.11676 1.12949 3.12870 0.04509 0.03564 -3.04797 -3.11550 0.04508 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0.00011 -0.00013 -0.00008 -0.00008 -0.00013 -0.00005 -0.00025 0.00021 0.00011 0.00012 -0.00001 -0.00023 -0.00008 0.00010 -0.00004 0.00028 -0.00018 -0.00018 -0.00008 0.00038 -0.00012 0.00020 0.00004 0.00004 0.00007 -0.00014 0.00003 -0.00004 -0.00012 -0.00012 -0.00006 0.00028 -0.00004 0.00006 0.00020 -0.00026 0.00010 0.00025 -0.00016 -0.00001 -0.00013 -0.00014 0.00018 -0.00008 0.00004 0.00004 -0.00003 -0.00009 0.00011 -0.00004 0.00013 -0.00010 0.00000 -0.00010 0.00010 0.00008 -0.00025 -0.00009 -0.00004 0.00025 0.00007 -0.00006 0.00004 0.00001 0.00007 -0.00001 -0.00006 0.00005 -0.00007 0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00005 0.00008 -0.00013 -0.00039 -0.00055 -0.00051 -0.00031 -0.00046 -0.00043 0.00007 0.00011 -0.00004 -0.00005 -0.00001 -0.00016 -0.00177 -0.00157 -0.00160 -0.00156 -0.00137 -0.00140 -0.00022 -0.00046 -0.00054 -0.00007 -0.00031 -0.00039 -0.00005 0.00008 0.00006 -0.00022 -0.00009 -0.00011 -0.00049 0.00045 -0.00041 0.00054 0.00014 0.00002 -0.00009 -0.00003 0.00042 0.00032 0.00070 0.00042 0.00031 0.00070 0.00074 0.00064 0.00102 0.00015 0.00013 0.00002 -0.00008 -0.00010 -0.00022 0.00028 0.00026 0.00015 -0.00064 -0.00054 -0.00067 -0.00062 -0.00052 -0.00065 -0.00082 -0.00072 -0.00085 0.00072 0.00063 -0.00020 -0.00028 -0.00073 -0.00060 0.00020 0.00034 0.00263 0.00247 0.00251 0.00235 0.00257 0.00241 0.00010 0.00029 0.00019 0.00038 0.00094 0.00077 0.00063 0.00085 0.00068 0.00054 -0.00011 0.00051 -0.00025 0.00037 -0.00018 -0.00027 -0.00003 -0.00013 0.00023 0.00021 0.00008 0.00006 -0.00001 0.00004 -0.00020 -0.00016 0.00001 -0.00003 -0.00061 -0.00065 -0.00008 0.00004 0.00002 0.00014 -0.00002 -0.00008 0.00000 -0.00006 2.80500 2.80784 2.79807 2.79314 2.80739 2.70954 2.58362 2.58406 2.90906 2.08766 2.11674 2.90471 2.11661 2.09015 2.08684 2.10992 2.10751 2.07999 2.93767 2.11762 2.09150 2.71267 2.69171 2.86783 2.08969 2.08811 2.67564 2.87029 2.66553 2.06903 2.68097 2.68038 2.67098 2.07397 2.08644 2.09450 2.08823 2.66792 2.07139 2.06997 2.66989 2.07164 2.67033 2.07150 2.07164 2.07160 1.92199 1.97686 1.95680 1.93247 2.06177 2.05583 2.03355 1.93424 1.90797 1.94080 1.89475 1.89835 1.88657 1.92683 1.94792 1.89501 1.89790 1.90839 1.88710 1.91793 1.90142 1.95332 1.90787 1.89130 1.89144 1.92618 1.92358 1.91650 1.89916 1.91568 1.88215 1.96657 1.95561 1.88235 1.90383 1.88892 1.86237 2.09468 2.10982 2.07768 1.94222 1.91383 1.88081 1.91218 1.93730 1.87608 2.06817 2.12580 2.08778 2.11625 2.08813 2.07865 2.11952 2.12235 2.04068 2.13205 2.06600 2.08474 1.92883 1.96575 1.92782 1.86497 1.89797 1.87587 2.09315 2.08936 2.10062 2.07848 2.09922 2.10534 2.08879 2.10297 2.09139 2.08828 2.10264 2.09223 2.15736 2.01843 2.10740 2.15772 2.01847 2.10699 -1.00794 -3.09566 1.10587 3.06845 0.98073 -1.10093 1.00173 -1.11124 3.09357 -3.06343 1.10678 -0.97160 -1.26571 0.88922 2.93379 2.82925 -1.29901 0.74557 -1.00765 -3.09744 1.09449 2.82977 0.73997 -1.35128 1.01065 -1.08746 3.12476 -2.82414 1.36094 -0.71004 -2.73358 0.35950 1.15267 -2.03744 0.00079 -3.13833 -0.00163 3.13635 1.00964 3.09550 -1.12961 3.10527 -1.09206 0.96601 -1.12904 0.95682 3.01489 -1.00324 1.10948 -3.11783 1.13926 -3.03121 -0.97533 -3.08699 -0.97426 1.08161 -3.07896 1.08584 -0.95121 1.02079 -1.09759 -3.13464 -0.99910 -3.11748 1.12865 3.12942 0.04572 0.03545 -3.04825 -3.11623 0.04448 -0.02269 3.13803 -1.50993 1.59216 0.60941 -2.57169 2.67863 -0.50246 -0.01998 -3.13081 3.06501 -0.04582 2.61037 -1.58836 0.50928 -0.47270 1.61176 -2.57379 -0.00691 -3.13706 3.11567 -0.01448 3.10553 -0.04568 0.00167 3.13364 -3.10624 0.04390 -0.00244 -3.13549 -0.00938 -3.13236 3.10113 -0.02185 0.02291 -3.13737 -3.13020 -0.00729 -0.00088 3.13812 -3.13292 0.00608 0.00255 -3.13525 3.13565 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.006387 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.498533e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 4 5 8 6 7 9 20 21 6 22 23 7 24 25 26 27 28 29 10 30 31 11 12 13 32 33 14 15 16 34 18 19 17 35 36 37 38 17 39 40 20 41 21 42 43 44 1.4842 1.4857 1.4805 1.4781 1.4857 1.4338 1.3672 1.3675 1.5394 1.1048 1.1201 1.5371 1.12 1.1061 1.1044 1.1165 1.1152 1.1007 1.5546 1.1206 1.1068 1.4355 1.4244 1.5176 1.1058 1.105 1.4159 1.5189 1.4106 1.0949 1.4187 1.4184 1.4134 1.0975 1.1041 1.1083 1.105 1.4118 1.0961 1.0954 1.4129 1.0962 1.4131 1.0962 1.0963 1.0962 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 4 4 5 6 6 7 20 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 1 10 10 30 2 2 11 8 8 8 13 13 32 9 9 14 9 9 16 10 10 18 11 11 17 11 11 11 36 36 37 12 12 17 14 14 16 13 13 20 13 13 21 3 3 18 3 3 19 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 9 9 21 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 30 31 30 31 31 11 12 12 13 32 33 32 33 33 14 15 15 16 34 34 18 19 19 17 35 35 36 37 38 37 38 38 17 39 39 16 40 40 20 41 41 21 42 42 18 43 43 19 44 44 110.1319 113.2661 112.1137 110.716 118.1382 117.7952 116.5185 110.8313 109.3211 111.2135 108.5486 108.7612 108.0853 110.4002 111.6207 108.5805 108.736 109.3452 108.1069 109.8995 108.9538 111.9216 109.2909 108.3702 108.3602 110.3598 110.2107 109.8031 108.8218 109.7586 107.8415 112.6832 112.0551 107.854 109.0652 108.2298 106.7022 120.0051 120.899 119.0363 111.2668 109.6631 107.7631 109.5669 111.0073 107.4811 118.5017 121.7973 119.6182 121.2537 119.6461 119.0914 121.4417 121.5944 116.9278 122.1576 118.3788 119.4407 110.5096 112.6434 110.4614 106.857 108.7311 107.4752 119.9316 119.7094 120.3561 119.084 120.2767 120.6306 119.6757 120.4952 119.8269 119.6473 120.473 119.878 123.6053 115.6455 120.749 123.6253 115.6453 120.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 21 21 20 20 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 30 30 30 31 31 31 2 2 12 12 2 2 11 11 8 8 32 32 33 33 9 9 15 15 9 9 9 14 14 14 9 9 34 34 10 10 19 19 10 10 18 18 11 11 35 35 12 12 39 39 13 13 41 41 13 13 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 10 30 31 10 30 31 4 26 27 4 26 27 5 28 29 5 28 29 11 12 11 12 18 43 19 44 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 13 32 33 13 32 33 13 32 33 14 15 14 15 16 34 16 34 18 19 18 19 18 19 17 35 17 35 36 37 38 36 37 38 17 39 17 39 20 41 20 41 21 42 21 42 16 40 16 40 14 40 14 40 3 43 3 43 3 44 3 -57.7281 -177.3369 63.391 175.8269 56.2182 -63.054 57.3913 -63.6756 177.2509 -175.5189 63.4142 -55.6593 -72.4186 51.0387 168.1859 162.1936 -74.3491 42.7981 -57.7216 -177.444 62.7403 162.1377 42.4152 -77.4004 57.9089 -62.311 179.0317 -161.7987 77.9814 -40.6759 -156.5942 20.5721 66.0664 -116.7673 0.0373 -179.8146 -0.0882 179.7013 57.8242 177.341 -64.7622 177.8949 -62.5883 55.3085 -64.7315 54.7853 172.6821 -57.4899 63.5612 -178.6393 65.2792 -173.6697 -55.8702 -176.8876 -55.8364 61.9631 -176.3748 62.2452 -54.462 58.5225 -62.8575 -179.5648 -57.1975 -178.5775 64.7153 179.2611 2.5832 2.0421 -174.6357 -178.5048 2.583 -1.3115 179.7763 -86.6635 91.0822 34.7727 -147.4816 153.3268 -28.9275 -1.1508 -179.3989 175.6013 -2.6467 149.5094 -91.0505 29.1435 -27.1322 92.3078 -147.4982 -0.3893 -179.7691 178.5288 -0.851 177.9441 -2.6017 0.0976 179.5519 -177.9874 2.5033 -0.1445 -179.6539 -0.5368 -179.4728 177.6932 -1.2428 1.3118 -179.756 -179.3124 -0.3802 -0.046 179.7987 -179.5039 0.3408 0.1468 -179.6325 179.6591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:15,17,16,14,12,18,19,10,20,21,8,4,5,6,7,11,13,9,3,1,2/E:(6,7)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:44NNN2CCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s11;s11;s12;s14s16;s13;s13;s3s18;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894422 0.000000 6.501825 9.343138 0.000000 1.500655 2.469455 7.204957 0.000000 1.501247 2.479018 7.405450 2.453876 0.000000 2.481775 1.499082 8.651242 1.541946 2.903081 0.000000 2.484273 1.501918 8.823658 2.898206 1.541670 2.460079 0.000000 1.499218 4.293682 5.067385 2.475784 2.468508 3.827540 3.824536 0.000000 4.280271 1.456796 10.763588 3.797715 3.783410 2.474107 2.442867 5.721454 0.000000 2.469843 5.266065 4.321940 3.133049 3.776883 4.429656 4.912899 1.541940 6.615049 0.000000 5.302023 2.455491 11.704505 4.834525 4.533071 3.686774 3.266997 6.648198 1.416928 7.711809 0.000000 4.937408 2.511358 11.348241 4.432836 4.700790 2.924351 3.315853 6.428179 1.404670 7.068075 2.442048 0.000000 3.799942 6.648287 2.821123 4.495317 4.913700 5.879740 6.211288 2.499405 8.036170 1.500827 9.065754 8.550239 0.000000 6.611121 3.740877 13.061035 6.107205 5.867433 4.822213 4.503317 7.998579 2.426638 8.998940 1.402619 2.791889 10.387233 0.000000 5.348298 2.873150 11.435441 4.972804 4.368448 4.219658 3.467052 6.489991 2.542572 7.749728 1.493698 3.822903 8.967623 2.502315 0.000000 6.326060 3.782243 12.743129 5.797234 5.999234 4.275248 4.543995 7.817880 2.430757 8.457869 2.817353 1.396410 9.942926 2.419058 4.310772 0.000000 7.049122 4.260548 13.539111 6.514663 6.492947 5.063173 5.029046 8.512088 2.804938 9.330520 2.436918 2.418452 10.782805 1.397118 3.795404 1.396698 0.000000 4.671940 7.359716 2.426409 5.044950 5.790506 6.524846 7.121082 3.330869 8.770860 2.524533 9.731699 9.352152 1.403357 11.072270 9.532732 10.740474 11.529971 0.000000 4.590816 7.483412 2.426277 5.563610 5.498114 6.849095 6.802791 3.340087 8.840401 2.523890 9.868033 9.322619 1.403352 11.176190 9.767448 10.701011 11.555135 2.413673 0.000000 5.963808 8.691326 1.359037 6.420840 6.974880 7.911222 8.370981 4.546722 10.117160 3.801827 11.041709 10.725914 2.416807 12.398520 10.766011 12.117627 12.891609 1.402961 2.753787 0.000000 5.902691 8.792464 1.359288 6.821290 6.742897 8.171028 8.111711 4.553218 10.175228 3.801330 11.157657 10.700953 2.416810 12.487977 10.966903 12.083768 12.913177 2.754036 1.402722 2.326771 0.000000 2.130122 3.433317 6.814699 1.110735 3.411897 2.176585 3.895596 2.686550 4.631056 2.771689 5.750389 5.038081 4.111770 6.948844 5.990701 6.376312 7.219497 4.551383 5.290620 5.953345 6.515696 0.000000 2.187212 2.742705 7.336447 1.112147 2.758981 2.183713 3.332759 2.783714 4.064970 3.664834 4.835451 4.931282 4.820484 6.152396 4.689456 6.226284 6.748577 5.126707 5.967369 6.447788 7.110815 1.791304 0.000000 2.187349 2.764041 7.535145 2.764978 1.111854 3.352759 2.182630 2.770565 4.063182 4.254220 4.528427 5.198735 5.227439 5.912633 4.013794 6.437377 6.738624 5.895400 5.893295 7.022618 7.020920 3.776159 2.604884 0.000000 2.129533 3.439828 7.183819 3.411124 1.111127 3.892386 2.174560 2.680499 4.603310 3.922197 5.304107 5.431278 4.873863 6.575856 5.111316 6.680850 7.176802 5.895486 5.174747 6.955445 6.378606 4.239952 3.775469 1.793371 0.000000 3.447427 2.126707 9.286011 2.183917 3.899342 1.111019 3.415127 4.648688 2.677044 5.151405 3.734342 3.003121 6.560204 4.726357 4.330971 4.179226 4.912685 7.033156 7.644108 8.426998 8.925028 2.530531 2.484029 4.160651 4.939253 0.000000 2.752953 2.189463 8.756222 2.181854 3.336532 1.112348 2.765801 4.119935 2.830116 4.437534 4.211041 2.780872 5.936759 5.182845 4.984843 4.120874 5.152937 6.723783 6.797944 8.107696 8.166934 2.476268 3.099474 4.051996 4.131405 1.794530 0.000000 2.768438 2.182229 8.954687 3.342550 2.186037 2.761059 1.112255 4.132704 2.783866 4.962484 3.809877 3.193387 6.301045 4.850909 4.315279 4.394794 5.097194 7.352301 6.767120 8.599356 8.122951 4.151455 4.044011 3.100857 2.472626 3.770044 2.601349 0.000000 3.448424 2.131960 9.557998 3.891063 2.182593 3.416175 1.110760 4.641465 2.630969 5.855604 2.989682 3.641137 7.064161 4.153168 2.966815 4.646648 4.856438 7.964849 7.569256 9.157231 8.827801 4.937994 4.133314 2.476398 2.533226 4.240760 3.778924 1.791812 0.000000 2.193172 4.568116 5.025715 2.660660 2.933356 4.142608 4.320830 1.110894 6.023826 2.188682 6.806084 6.871564 2.771162 8.189667 6.462032 8.242284 8.824465 3.133973 3.788169 4.308181 4.788116 2.871922 2.513544 2.810741 3.308581 4.786401 4.666720 4.848668 5.047600 0.000000 2.138940 4.808103 4.915891 3.411495 2.552025 4.608065 4.014517 1.112809 6.199083 2.175072 7.041696 6.951604 2.695082 8.390263 6.790177 8.315637 8.955003 3.677553 3.077778 4.666062 4.226894 3.754471 3.686124 2.846457 2.296461 5.525682 4.848789 4.271363 4.656201 1.781844 0.000000 2.752952 5.207499 4.832099 2.852787 4.211313 4.125985 5.166437 2.189597 6.502406 1.108867 7.640098 6.873312 2.161299 8.887556 7.764385 8.242156 9.155321 2.696856 3.384294 4.067826 4.536078 2.138410 3.375152 4.640267 4.600668 4.649748 4.143598 5.247809 6.185290 2.540166 3.100475 0.000000 2.631144 5.316107 4.836809 3.472006 3.888974 4.481809 4.821970 2.177225 6.554562 1.112163 7.746758 6.833961 2.166519 8.963812 7.949825 8.195129 9.164809 3.397744 2.690487 4.547200 4.065098 3.139133 4.247433 4.609501 3.890683 5.297816 4.226521 4.621796 5.787537 3.101165 2.554739 1.758349 0.000000 4.598179 2.753840 10.811317 4.134195 4.644697 2.666787 3.409924 6.067736 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1.435487 7.739435 0.000000 5.122821 2.486374 11.596621 4.411714 4.890083 2.898681 3.582791 6.570819 1.424399 7.302184 2.464627 0.000000 3.857838 6.700607 2.873459 4.514573 4.969896 5.930134 6.280129 2.536023 8.119161 1.517598 9.064874 8.781616 0.000000 6.616747 3.765306 13.068393 6.140047 5.797279 4.919678 4.481033 7.968624 2.450518 9.073934 1.415871 2.802823 10.431389 0.000000 5.199706 2.953768 11.239362 5.029994 4.078567 4.361685 3.210593 6.315364 2.581738 7.664218 1.518891 3.871310 8.835249 2.537205 0.000000 6.515281 3.781571 13.002546 5.796900 6.178365 4.293699 4.795100 7.964096 2.470513 8.712245 2.853533 1.410556 10.191399 2.435339 4.369473 0.000000 7.166564 4.287585 13.693971 6.548910 6.566490 5.144335 5.164842 8.588692 2.854016 9.519605 2.476463 2.443361 10.952585 1.413450 3.853027 1.411766 0.000000 4.707674 7.379928 2.450216 5.068206 5.792313 6.571376 7.141448 3.364599 8.783464 2.561595 9.676437 9.467262 1.418655 11.040575 9.375411 10.859801 11.591377 0.000000 4.695033 7.594083 2.450853 5.616710 5.625887 6.939554 6.943360 3.406305 9.008185 2.563287 9.918257 9.694481 1.418404 11.290730 9.637973 11.100377 11.840566 2.418057 0.000000 6.004936 8.714542 1.367160 6.452076 6.979680 7.964008 8.393939 4.588846 10.127409 3.850585 10.964325 10.854893 2.448168 12.344344 10.565981 12.247625 12.946150 1.412881 2.760758 0.000000 5.995643 8.890041 1.367454 6.875175 6.847917 8.259070 8.232921 4.618584 10.315821 3.851554 11.170629 11.046304 2.447743 12.560485 10.791320 12.453557 13.161574 2.760092 1.413050 2.325617 0.000000 2.123323 3.416010 6.907325 1.104805 3.393113 2.161597 3.865282 2.699422 4.623461 2.770495 5.806216 4.995478 4.142372 7.007044 6.084316 6.363675 7.263929 4.629270 5.331621 6.041654 6.574960 0.000000 2.158831 2.751597 7.339154 1.120095 2.737799 2.175689 3.307280 2.788408 3.981265 3.635979 4.831542 4.763858 4.797833 6.117849 4.781726 6.068328 6.661327 5.081531 5.991626 6.410729 7.126930 1.800978 0.000000 2.165217 2.766917 7.555683 2.746576 1.120040 3.326739 2.173303 2.778094 3.989788 4.283547 4.344195 5.236716 5.253834 5.756165 3.706156 6.455988 6.681768 5.844117 6.002219 6.971858 7.100369 3.760872 2.573152 0.000000 2.116176 3.433804 7.267316 3.387894 1.106127 3.875790 2.170878 2.663931 4.636478 3.995146 5.139530 5.720057 4.952731 6.489766 4.699587 6.963726 7.298839 5.912074 5.334988 6.975328 6.512982 4.219483 3.749948 1.802245 0.000000 3.437247 2.112980 9.333994 2.170904 3.874807 1.104383 3.391557 4.637486 2.656000 5.154964 3.907716 2.742122 6.572128 4.862082 4.637691 4.006060 4.924942 7.045285 7.693763 8.445828 8.973664 2.503326 2.462619 4.120277 4.913186 0.000000 2.765075 2.159479 8.878425 2.167884 3.318942 1.116482 2.746604 4.111934 2.951302 4.496537 4.345119 2.986010 6.011126 5.357675 5.089230 4.356264 5.383957 6.814514 6.901877 8.207629 8.277606 2.446705 3.089703 4.030365 4.112854 1.800825 0.000000 2.752415 2.143789 9.057712 3.290085 2.170848 2.718877 1.115221 4.096035 2.932658 5.025118 3.774872 3.663487 6.375797 4.921856 4.081340 4.856111 5.387863 7.394338 6.910332 8.649334 8.255725 4.086158 3.999253 3.091537 2.467567 3.730724 2.552142 0.000000 3.433273 2.127644 9.614096 3.869948 2.172143 3.393822 1.100697 4.622871 2.659971 5.908730 2.807094 3.890987 7.118196 4.065169 2.555783 4.885040 4.958464 7.957475 7.702552 9.148552 8.936710 4.907322 4.114528 2.472544 2.514855 4.222148 3.752672 1.790933 0.000000 2.166460 4.577204 5.032215 2.710122 2.873390 4.174610 4.276457 1.120602 5.985457 2.193326 6.704806 6.912199 2.768385 8.101090 6.283951 8.274197 8.808352 3.118910 3.804439 4.292078 4.794763 2.972587 2.554283 2.740669 3.220552 4.815926 4.697319 4.792350 4.982746 0.000000 2.102782 4.811409 5.003900 3.401532 2.556700 4.589544 3.997025 1.106817 6.215659 2.172195 6.940836 7.141983 2.739217 8.336917 6.536459 8.509055 9.044737 3.722046 3.156272 4.724654 4.310771 3.741909 3.712208 2.912440 2.282042 5.501773 4.796645 4.205647 4.639914 1.787097 0.000000 2.804222 5.244181 4.883265 2.852193 4.240633 4.175522 5.220396 2.190111 6.579267 1.105815 7.690047 7.038668 2.156386 8.973269 7.742807 8.430927 9.316893 2.717524 3.404516 4.101444 4.567817 2.153034 3.307485 4.622554 4.649906 4.654403 4.237889 5.314320 6.221422 2.540970 3.089436 0.000000 2.714222 5.398186 4.906090 3.477571 3.985887 4.545496 4.941837 2.164736 6.736210 1.105018 7.841273 7.214189 2.174054 9.130677 7.894107 8.610375 9.486302 3.435530 2.720471 4.598661 4.112464 3.105790 4.229514 4.681590 4.014341 5.319479 4.305712 4.741747 5.897116 3.091245 2.505215 1.782698 0.000000 4.874437 2.717008 11.172243 4.088778 4.947674 2.562593 3.784043 6.296220 2.184131 6.811612 3.458182 1.094858 8.317574 3.897582 4.759530 2.165671 3.429393 9.028841 9.237627 10.433559 10.607996 4.462157 4.620441 5.438372 5.778594 2.359787 2.343929 3.671851 4.347539 6.726536 6.941207 6.470035 6.647080 0.000000 7.411154 4.645154 13.755093 7.004032 6.458325 5.884831 5.219827 8.701357 3.440547 9.896852 2.164786 3.900060 11.200900 1.097486 2.711988 3.428865 2.174225 11.776672 12.037018 13.040812 13.267931 7.921428 6.882190 6.295356 7.081620 5.843443 6.382553 5.729993 4.628035 8.764750 9.002634 9.841477 9.996879 4.994866 0.000000 6.195118 3.957873 12.046292 5.943180 5.083218 5.300119 4.307569 7.237677 3.437896 8.609440 2.168225 4.582425 9.730049 2.665965 1.104103 4.829602 4.049796 10.176144 10.563207 11.332454 11.668681 6.977719 5.560244 4.574510 5.689382 5.431923 6.081524 5.183787 3.627150 7.093389 7.464578 8.653574 8.905345 5.546272 2.430117 0.000000 5.280916 3.360984 11.219337 5.413350 3.972112 4.826957 3.117178 6.351886 3.143431 7.753879 2.198084 4.432686 8.878864 3.108135 1.108307 4.945482 4.411828 9.527443 9.535670 10.668700 10.676333 6.499338 5.285985 3.697942 4.344360 5.304484 5.419583 3.878146 2.170819 6.418959 6.388389 7.982359 7.902677 5.278229 3.172991 1.776819 0.000000 4.458802 2.597514 10.284609 4.253938 3.411275 3.861942 2.898922 5.455962 2.727247 6.829349 2.168322 4.105685 7.938608 3.394423 1.105038 4.861170 4.585781 8.391634 8.800283 9.565135 9.912568 5.317930 3.857531 2.843106 4.142359 4.161796 4.735934 3.938834 2.489133 5.308494 5.737298 6.889295 7.172286 4.826896 3.696610 1.795480 1.784658 0.000000 7.234660 4.657997 13.629651 6.452224 7.045017 4.924884 5.679298 8.680028 3.458177 9.285200 3.949609 2.173413 10.785836 3.434270 5.465180 1.096131 2.181444 11.462129 11.700449 12.865952 13.070808 6.876911 6.797934 7.395584 7.825435 4.536848 4.822747 5.608547 5.857705 9.037547 9.269134 8.934232 9.119943 2.486168 4.341468 5.900786 6.028211 5.933256 0.000000 8.260619 5.382900 14.788018 7.628091 7.645202 6.211289 6.231032 9.684053 3.949338 10.605812 3.463219 3.440276 12.043611 2.181475 4.717417 2.183731 1.095363 12.675371 12.930866 14.032289 14.255053 8.317415 7.723516 7.743310 8.352402 5.934666 6.413998 6.418319 5.966306 9.895971 10.133531 10.386426 10.558382 4.337935 2.505250 4.734193 5.234413 5.524306 2.523819 0.000000 4.626502 7.046363 3.425919 4.671615 5.749327 6.172819 7.020795 3.452275 8.402271 2.789109 9.294525 9.050273 2.189231 10.625347 9.033616 10.413655 11.146515 1.096240 3.425036 2.176860 3.855368 4.173848 4.533585 5.695994 6.066296 6.497627 6.525527 7.371350 7.859300 2.992738 4.069945 2.552439 3.788806 8.620159 11.364302 9.781097 9.308163 8.018319 11.001107 12.214166 0.000000 4.602432 7.443998 3.426804 5.689499 5.442427 6.859547 6.652355 3.524146 8.819484 2.791565 9.741738 9.472917 2.188712 11.087671 9.516996 10.860221 11.607809 3.424876 1.096173 3.855995 2.177507 5.478635 6.220219 5.983444 5.009875 7.708638 6.688417 6.469771 7.386656 4.182621 3.090015 3.753410 2.535356 9.009267 11.844277 10.492828 9.322046 8.770599 11.443500 12.686501 4.354181 0.000000 6.793888 9.376627 2.090041 7.088678 7.748885 8.613352 9.161347 5.409071 10.764832 4.744611 11.564615 11.496389 3.448050 12.931023 11.130224 12.868586 13.545478 2.186748 3.856617 1.096267 3.302343 6.656542 6.913595 7.626996 7.820715 8.995343 8.937815 9.496014 9.900766 4.944554 5.623363 4.832944 5.567829 11.092468 13.602471 11.830451 11.298692 10.090724 13.487179 14.620644 2.518650 4.951356 0.000000 6.779676 9.668273 2.090278 7.769904 7.535848 9.098560 8.896068 5.454887 11.081738 4.746093 11.914339 11.819354 3.447533 13.299949 11.512550 13.218822 13.913530 3.855920 2.186669 3.302260 1.096243 7.508839 8.074708 7.837797 7.070266 9.870017 9.053024 8.845719 9.548225 5.714203 4.992147 5.532600 4.837461 11.385645 13.991827 12.404044 11.312688 10.676363 13.836335 15.002858 4.950684 2.519284 4.172408 0.000000 1.2073259 0.0913898 0.0891624 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= 238 238 238 239 239 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12154 LenP2D= 38170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -862.442749055971 -862.557024999597 -0.114275943627 -862.739835214376 -0.182810214779 -862.739465978618 0.000369235758 -862.751587314349 -0.012121335731 -862.752058770015 -0.000471455666 -862.752082314830 -0.000023544816 -862.752087447164 -0.000005132334 -862.752089977851 -0.000002530686 -862.752094930757 -0.000004952906 -862.752093577786 0.000001352971 -862.752095194156 -0.000001616369 -862.752095235025 -0.000000040869 -862.752095235250 -0.000000000226 -862.752095235312 -0.000000000062 -862.752095235359 -0.000000000047 -862.752095235 16 8.587046228651e+02 -5.084860954897e+03 1.822948692430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04023511e+00 3.41343454e-02 -1.62436942e-02 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 7 7 7 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 1 1 1 -0.001448469 -0.018690793 0.004757310 -0.000677941 0.017487262 -0.001790862 -0.011595543 -0.001919648 0.001430134 -0.000401548 0.013149882 -0.000213080 0.000781984 0.010997981 0.001032826 -0.000178289 -0.009573370 -0.001028600 -0.001908803 -0.012845774 0.001993607 0.008466637 0.012702545 0.002640023 -0.008535146 -0.011278104 -0.000002663 0.002616515 0.007784131 -0.003629417 0.000993689 -0.002030273 0.001176230 -0.006073195 0.004135145 -0.002707697 0.008284324 0.005643696 -0.006738778 0.004125847 -0.001909499 0.001698622 -0.009455456 -0.010568386 -0.000862582 0.003009889 0.009074406 -0.003554072 0.011307954 0.001933835 -0.000149141 -0.003885822 -0.003717062 -0.001208383 -0.003235789 0.001080524 0.004080964 -0.004240347 -0.003935148 -0.001692164 -0.004243266 0.000741834 0.003954737 0.002456337 -0.000594788 0.002092342 0.000675352 -0.003249258 0.002624479 0.000659568 -0.003056875 -0.002221095 0.000529359 -0.000230717 -0.002804236 -0.000943070 0.000580559 0.003468656 -0.002563574 0.000841855 0.001889846 -0.000421448 0.001671573 -0.002390757 -0.001746964 0.000830353 -0.002781222 0.001318168 -0.003468081 -0.001800905 0.002476052 0.001340911 -0.003462130 -0.001466531 -0.003305597 0.001277166 -0.000170583 -0.005632004 0.003035575 -0.002897092 0.002816056 -0.001816374 0.002729830 -0.004335450 0.001350490 0.005735461 -0.001895525 0.000492138 -0.000974257 -0.001072367 0.006441498 -0.001552455 0.002536753 0.000142389 0.001881974 0.004779511 -0.001907822 0.005323880 0.001037769 -0.000659014 0.003029537 -0.002393297 -0.005251899 0.002661953 0.004411600 0.003227429 -0.000249104 0.000038150 -0.000030908 -0.000199620 0.000085687 -0.000102659 0.018690793 0.004903825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.761469880544 -862.761506851756 -0.000036971213 -862.761506717788 0.000000133969 -862.761507051197 -0.000000333409 -862.761507077942 -0.000000026746 -862.761507085600 -0.000000007658 -862.761507085813 -0.000000000212 -862.761507085799 0.000000000014 -862.761507085796 0.000000000002 -862.761507086 9 8.582759484718e+02 -5.068054484545e+03 1.814661145723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -14.005435 -13.997620 -13.997542 -9.936864 -9.936818 -9.935787 -9.933821 -9.930935 -9.927115 -9.926676 -9.925263 -9.925241 -9.917078 -9.917007 -9.910330 -9.907387 -9.897826 -9.895845 -9.895452 -9.893888 -9.887543 -0.870678 -0.863024 -0.836000 -0.763773 -0.754137 -0.701801 -0.694343 -0.692831 -0.687813 -0.664565 -0.627459 -0.606468 -0.589829 -0.573077 -0.569962 -0.540366 -0.534042 -0.520065 -0.497107 -0.471811 -0.457484 -0.447481 -0.434089 -0.426276 -0.423552 -0.421668 -0.415528 -0.405554 -0.397956 -0.392802 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15.956874 15.957661 15.953794 15.954413 15.956092 15.955670 15.955680 15.954965 15.954611 15.956020 15.955938 1.678485 1.823865 1.801776 1.512606 1.614929 1.445528 1.543631 1.656556 1.530803 1.644293 1.578919 1.543465 1.437590 1.551171 1.600313 1.485510 1.380701 1.444118 1.326629 1.154319 1.125160 1.284261 1.181212 1.176806 1.288965 1.263657 1.121442 1.385793 1.260767 1.191107 1.204752 1.287983 1.044779 1.126684 1.189821 1.193222 1.271822 1.262685 1.323746 1.215035 1.293448 1.234931 1.272694 1.429530 1.092965 1.312871 1.447885 1.425357 1.374290 1.157491 1.295783 1.167732 1.869942 1.661711 1.595066 1.662207 1.415335 1.381284 1.502183 1.300897 1.574314 1.124525 1.459172 1.224611 1.230765 1.549114 1.215546 1.221198 1.342823 1.243378 1.086783 1.319593 1.261359 1.180427 1.220202 1.162792 1.257599 1.230627 1.281726 1.339849 1.221272 1.297298 1.336134 1.200870 1.411286 1.206678 1.405058 1.400446 1.228497 1.271742 1.203193 1.428112 1.295254 1.322781 1.343807 1.329451 1.374511 1.501891 1.574097 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3.525273 3.127636 3.919655 4.194010 57.409827 57.407788 57.406743 57.402421 57.407758 57.409957 57.407500 57.406789 57.403617 57.386635 57.393249 57.392439 57.391694 57.392637 57.392551 57.394737 57.384329 57.382267 80.070287 80.072246 80.070174 8.582759484718D+02 PT4140.500S Thu Nov 2 15:25:42 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 N N N 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 H H H -0.084606 -0.200752 0.001256 -0.362550 -0.387708 -0.395844 -0.385782 -0.357791 0.268563 -0.575804 0.313261 -0.321184 0.511180 -0.383463 -0.834602 -0.264843 -0.246903 -0.361248 -0.355699 -0.339373 -0.339932 0.197262 0.197716 0.194429 0.208470 0.220674 0.188695 0.210736 0.210365 0.206752 0.226032 0.220707 0.231798 0.231035 0.237878 0.222689 0.226690 0.255762 0.227443 0.228663 0.241017 0.243041 0.237884 0.238087 0.00000 -9.93579 -9.93382 -9.93093 -9.92711 -9.92668 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22.68235 22.70623 22.71911 22.79417 31.50847 31.54019 31.59024 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 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 -14.00544 -13.99762 -13.99754 -9.93686 -9.93682 -9.93579 -9.93382 -9.93093 -9.92711 -9.92668 -9.92526 -9.92524 -9.91708 -9.91701 -9.91033 -9.90739 -9.89783 -9.89585 -9.89545 -9.89389 -9.88754 -0.87068 -0.86302 -0.83600 -0.76377 -0.75414 -0.70180 -0.69434 -0.69283 -0.68781 -0.66457 -0.62746 -0.60647 -0.58983 -0.57308 -0.56996 -0.54037 -0.53404 -0.52007 -0.49711 -0.47181 -0.45748 -0.44748 -0.43409 -0.42628 -0.42355 -0.42167 -0.41553 -0.40555 -0.39796 -0.39280 -0.38402 -0.37954 -0.37253 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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 1 N 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 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|43 H 1S|2S|44 H 1S|2S 1.15941 0.83086 0.83151 0.75551 0.89450 1.20071 0.91301 0.05956 0.38694 0.03867 1.15923 0.83098 0.81377 0.77712 0.92801 1.20422 0.92326 0.08688 0.39983 0.06435 1.15982 0.83031 0.89527 0.74269 1.13200 0.88415 0.89228 0.28727 0.15488 0.02739 1.17432 0.81412 0.72940 0.64616 0.88188 0.93039 0.82353 0.06312 0.19526 0.10094 1.17433 0.81415 0.73259 0.62133 0.86349 0.89752 0.87017 0.07709 0.18389 0.14285 1.17430 0.81416 0.73041 0.65152 0.86167 0.90340 0.87462 0.08109 0.18584 0.14104 1.17431 0.81411 0.73025 0.65737 0.88439 0.94132 0.81114 0.08815 0.18447 0.10639 1.17437 0.81416 0.73453 0.62510 0.79171 0.89360 0.93366 0.02426 0.16769 0.18729 1.17440 0.81395 0.76085 0.36726 0.82274 0.88887 0.85250 -0.08836 -0.00267 0.12583 1.17425 0.81412 0.72177 0.69716 0.85537 0.90362 0.92222 0.07987 0.18375 0.21977 1.17439 0.81396 0.75404 0.39675 0.91380 0.84775 0.81713 -0.11511 -0.05504 0.15030 1.17435 0.81407 0.74921 0.53517 0.92490 0.86355 0.83852 0.00925 0.19343 0.24355 1.17445 0.81397 0.76122 0.38260 0.89698 0.80900 0.85696 -0.14125 0.01840 -0.08088 1.17440 0.81405 0.75256 0.54494 0.91544 0.88079 0.81249 0.06727 0.19738 0.21428 1.17419 0.81430 0.72201 0.73769 0.93508 0.88582 0.90963 0.25279 0.19050 0.21013 1.17441 0.81412 0.75237 0.54170 0.91550 0.87527 0.81580 0.01873 0.14209 0.20486 1.17439 0.81418 0.75254 0.52534 0.93321 0.86608 0.81229 0.14613 0.05990 0.16928 1.17438 0.81403 0.75154 0.55428 0.90826 0.83015 0.88052 0.06977 0.16619 0.20491 1.17438 0.81404 0.75205 0.55180 0.90528 0.84071 0.87249 0.03580 0.23691 0.16998 1.17444 0.81418 0.76877 0.49312 0.89655 0.83299 0.84799 0.16381 0.19196 0.14943 1.17444 0.81418 0.76878 0.49325 0.91174 0.80070 0.86475 0.17250 0.17436 0.15768 0.51727 0.28204 0.50923 0.30102 0.50950 0.30306 0.51534 0.27438 0.51399 0.25808 0.51080 0.29480 0.51081 0.27461 0.51753 0.26001 0.51140 0.29311 0.51594 0.26029 0.51427 0.26707 0.51031 0.26115 0.51878 0.24001 0.51697 0.25696 0.51099 0.26158 0.50941 0.26934 0.50699 0.24771 0.51663 0.26196 0.51634 0.25921 0.51397 0.25206 0.51379 0.25016 0.51646 0.24567 0.51644 0.24565 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 N N N 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 H H H -0.070687 -0.187646 -0.006055 -0.359110 -0.377405 -0.418056 -0.391897 -0.346362 0.284623 -0.571893 0.302038 -0.346008 0.508543 -0.373610 -0.832144 -0.254845 -0.253351 -0.354034 -0.353432 -0.333244 -0.332371 0.200690 0.189744 0.187438 0.210281 0.227935 0.194403 0.214585 0.222460 0.195489 0.223771 0.218658 0.228542 0.241209 0.226079 0.227437 0.221251 0.245303 0.221404 0.224451 0.233974 0.236058 0.237869 0.237918 0.00000 7.89963220e-01 1.28968751e-01 1.77885704e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0079 0.3278 0.0452 2.0350 -162.2321 -124.3684 -119.2445 -5.1476 1.9026 -0.9476 -26.9505 10.9133 16.0372 -5.1476 1.9026 -0.9476 337.5599 5.8518 4.7653 6.3826 30.0284 0.7470 -27.7378 4.7350 -3.2692 -46.8943 -17017.1265 -725.9113 -755.4514 -241.2761 -4.5413 83.4455 95.6673 41.7403 106.2920 -2497.3481 -2467.7846 -238.1394 78.4447 11.4283 45.2513 0 -862.7615071 3.465E-9 2.63E-5 -20.0370066,8.1137527,11.923254,-3.827101,1.4145005,-0.7045139 C01 [X(C18H23N3)] 0.7899632 0.1289688 0.0177886 @ -0.000001781 0.000037733 0.000021048 -0.000054257 0.000041597 0.000031016 -0.000023533 0.000007339 0.000036684 0.000041237 0.000028888 -0.000085391 0.000036516 -0.000005117 0.000068480 0.000019934 -0.000000852 -0.000057940 0.000043282 -0.000025417 -0.000033558 -0.000091016 -0.000012487 -0.000021902 0.000044262 -0.000045809 -0.000031428 0.000019202 0.000009165 0.000019963 -0.000005193 -0.000006964 0.000008442 -0.000016359 0.000014847 0.000016955 0.000030032 0.000059094 0.000016541 0.000027489 0.000047914 -0.000023078 -0.000017257 -0.000074195 -0.000034349 -0.000018147 -0.000001122 -0.000033553 -0.000024075 -0.000022598 0.000030435 -0.000055191 -0.000045160 0.000019545 -0.000011096 -0.000006637 -0.000023140 0.000046471 0.000012269 -0.000022294 -0.000015962 -0.000027542 -0.000020805 0.000012928 -0.000013388 0.000029075 -0.000006245 -0.000021300 0.000006788 -0.000002198 -0.000016939 -0.000026097 0.000013911 0.000004770 -0.000025152 0.000014619 0.000004267 0.000048064 -0.000006937 0.000022906 0.000024436 -0.000008857 0.000001086 0.000010153 0.000000552 0.000004002 -0.000007386 0.000010025 -0.000006540 0.000003656 0.000005644 -0.000003406 -0.000013985 -0.000011492 -0.000000051 0.000009264 -0.000011224 -0.000031429 0.000027063 -0.000021171 0.000005766 0.000001356 -0.000008891 -0.000007843 -0.000006495 0.000009268 0.000021791 0.000010792 0.000005470 0.000004745 0.000017201 0.000009059 0.000022033 -0.000014351 -0.000000734 0.000012957 0.000023185 0.000005092 0.000007204 -0.000004857 0.000004106 0.000006921 -0.000008899 -0.000001455 -0.000000485 0.000008496 0.000005259 0.000000313 -0.000003425 0.000008713 -0.000002324 0.000009450 258.21269999999987 AuxInfo=1/0/N:15,17,16,14,12,18,19,10,20,21,8,4,5,6,7,11,13,9,3,1,2/E:(6,7)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:44NNN2CCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s11;s11;s12;s14s16;s13;s13;s3s18;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000199325 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:15,17,16,14,12,18,19,10,20,21,8,4,5,6,7,11,13,9,3,1,2/E:(6,7)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:44NNN2CCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s11;s11;s12;s14s16;s13;s13;s3s18;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4158.inp" -scrdir="/scratch/" chk=000199325-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 000199325 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 14 14 14 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 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 (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| 0.000250 0.000058 0.096321 0.026066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.100754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.3559016640 256 596 256 76 76 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 44 44 44 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 0 258.21269999999987 AuxInfo=1/0/N:15,17,16,14,12,18,19,10,20,21,8,4,5,6,7,11,13,9,3,1,2/E:(6,7)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:44NNN2CCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s11;s11;s12;s14s16;s13;s13;s3s18;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899842 0.000000 6.581692 9.414489 0.000000 1.484198 2.470510 7.262775 0.000000 1.485728 2.481756 7.468751 2.434781 0.000000 2.489525 1.478053 8.735957 1.539431 2.887845 0.000000 2.482388 1.485697 8.904618 2.875167 1.537124 2.438339 0.000000 1.480495 4.301553 5.136799 2.476009 2.460756 3.830046 3.814115 0.000000 4.320851 1.433758 10.845802 3.788170 3.793303 2.497819 2.499914 5.734850 0.000000 2.526628 5.313502 4.390580 3.137519 3.831108 4.471202 4.978667 1.554616 6.709290 0.000000 5.262302 2.484903 11.671647 4.865815 4.406569 3.785860 3.168237 6.582266 1.435487 7.739434 0.000000 5.122820 2.486375 11.596621 4.411715 4.890083 2.898681 3.582791 6.570819 1.424398 7.302184 2.464627 0.000000 3.857839 6.700607 2.873459 4.514573 4.969896 5.930134 6.280128 2.536023 8.119161 1.517598 9.064874 8.781616 0.000000 6.616746 3.765307 13.068392 6.140048 5.797279 4.919678 4.481033 7.968624 2.450517 9.073934 1.415871 2.802823 10.431389 0.000000 5.199705 2.953767 11.239361 5.029993 4.078567 4.361684 3.210592 6.315364 2.581738 7.664217 1.518890 3.871310 8.835248 2.537204 0.000000 6.515281 3.781572 13.002546 5.796900 6.178365 4.293699 4.795100 7.964096 2.470512 8.712245 2.853533 1.410556 10.191398 2.435340 4.369472 0.000000 7.166563 4.287585 13.693970 6.548911 6.566490 5.144335 5.164843 8.588692 2.854016 9.519605 2.476464 2.443361 10.952585 1.413450 3.853026 1.411766 0.000000 4.707674 7.379928 2.450215 5.068206 5.792312 6.571376 7.141447 3.364599 8.783465 2.561596 9.676437 9.467262 1.418656 11.040575 9.375410 10.859801 11.591377 0.000000 4.695033 7.594083 2.450852 5.616709 5.625887 6.939554 6.943359 3.406305 9.008185 2.563287 9.918256 9.694481 1.418403 11.290730 9.637972 11.100377 11.840566 2.418056 0.000000 6.004936 8.714542 1.367159 6.452076 6.979679 7.964008 8.393939 4.588846 10.127410 3.850585 10.964324 10.854894 2.448168 12.344344 10.565980 12.247625 12.946151 1.412881 2.760757 0.000000 5.995644 8.890041 1.367454 6.875175 6.847917 8.259070 8.232921 4.618584 10.315821 3.851555 11.170629 11.046304 2.447744 12.560485 10.791320 12.453557 13.161575 2.760092 1.413051 2.325617 0.000000 2.123323 3.416010 6.907325 1.104805 3.393114 2.161597 3.865282 2.699422 4.623462 2.770494 5.806216 4.995479 4.142372 7.007044 6.084315 6.363675 7.263929 4.629270 5.331621 6.041654 6.574960 0.000000 2.158831 2.751597 7.339154 1.120095 2.737800 2.175688 3.307279 2.788409 3.981265 3.635979 4.831541 4.763858 4.797833 6.117849 4.781726 6.068328 6.661326 5.081532 5.991626 6.410730 7.126931 1.800978 0.000000 2.165217 2.766917 7.555682 2.746576 1.120040 3.326739 2.173302 2.778094 3.989789 4.283546 4.344195 5.236716 5.253834 5.756165 3.706155 6.455988 6.681768 5.844117 6.002218 6.971858 7.100369 3.760872 2.573153 0.000000 2.116176 3.433803 7.267316 3.387894 1.106126 3.875790 2.170878 2.663931 4.636478 3.995145 5.139530 5.720058 4.952731 6.489766 4.699587 6.963726 7.298840 5.912074 5.334988 6.975328 6.512982 4.219484 3.749949 1.802246 0.000000 3.437246 2.112981 9.333994 2.170904 3.874808 1.104383 3.391558 4.637486 2.656001 5.154964 3.907717 2.742123 6.572127 4.862082 4.637691 4.006061 4.924942 7.045285 7.693762 8.445828 8.973664 2.503326 2.462619 4.120278 4.913186 0.000000 2.765075 2.159480 8.878425 2.167884 3.318942 1.116482 2.746605 4.111934 2.951303 4.496537 4.345119 2.986010 6.011125 5.357675 5.089229 4.356264 5.383957 6.814514 6.901876 8.207629 8.277607 2.446705 3.089702 4.030366 4.112854 1.800825 0.000000 2.752415 2.143789 9.057712 3.290086 2.170848 2.718877 1.115222 4.096036 2.932659 5.025117 3.774872 3.663487 6.375797 4.921855 4.081340 4.856111 5.387863 7.394339 6.910332 8.649335 8.255725 4.086159 3.999254 3.091537 2.467567 3.730724 2.552142 0.000000 3.433272 2.127644 9.614095 3.869948 2.172143 3.393822 1.100697 4.622871 2.659972 5.908729 2.807094 3.890988 7.118196 4.065170 2.555783 4.885041 4.958464 7.957475 7.702551 9.148551 8.936710 4.907323 4.114528 2.472544 2.514855 4.222149 3.752672 1.790932 0.000000 2.166460 4.577204 5.032214 2.710122 2.873390 4.174611 4.276456 1.120602 5.985458 2.193326 6.704807 6.912199 2.768385 8.101090 6.283951 8.274197 8.808352 3.118910 3.804439 4.292078 4.794763 2.972588 2.554284 2.740670 3.220553 4.815926 4.697319 4.792351 4.982745 0.000000 2.102782 4.811408 5.003900 3.401531 2.556699 4.589543 3.997025 1.106817 6.215659 2.172194 6.940836 7.141983 2.739217 8.336917 6.536459 8.509054 9.044737 3.722046 3.156272 4.724654 4.310772 3.741909 3.712209 2.912440 2.282042 5.501773 4.796644 4.205647 4.639913 1.787097 0.000000 2.804222 5.244181 4.883264 2.852193 4.240633 4.175522 5.220396 2.190111 6.579268 1.105815 7.690047 7.038668 2.156385 8.973269 7.742806 8.430927 9.316894 2.717524 3.404515 4.101444 4.567817 2.153035 3.307485 4.622554 4.649906 4.654403 4.237889 5.314321 6.221422 2.540970 3.089435 0.000000 2.714223 5.398186 4.906089 3.477571 3.985887 4.545496 4.941837 2.164736 6.736210 1.105018 7.841273 7.214189 2.174054 9.130677 7.894107 8.610375 9.486303 3.435530 2.720471 4.598661 4.112465 3.105790 4.229515 4.681590 4.014340 5.319479 4.305712 4.741748 5.897116 3.091246 2.505215 1.782699 0.000000 4.874438 2.717009 11.172243 4.088779 4.947675 2.562594 3.784044 6.296221 2.184132 6.811612 3.458182 1.094859 8.317574 3.897582 4.759530 2.165670 3.429393 9.028842 9.237627 10.433560 10.607997 4.462158 4.620441 5.438373 5.778595 2.359787 2.343929 3.671852 4.347541 6.726537 6.941207 6.470036 6.647081 0.000000 7.411153 4.645153 13.755092 7.004032 6.458326 5.884831 5.219826 8.701356 3.440546 9.896851 2.164786 3.900060 11.200900 1.097486 2.711988 3.428865 2.174225 11.776671 12.037017 13.040812 13.267931 7.921428 6.882189 6.295355 7.081620 5.843443 6.382553 5.729993 4.628035 8.764749 9.002633 9.841477 9.996879 4.994866 0.000000 6.195117 3.957873 12.046292 5.943180 5.083218 5.300119 4.307568 7.237677 3.437896 8.609439 2.168225 4.582425 9.730049 2.665964 1.104103 4.829602 4.049795 10.176144 10.563207 11.332454 11.668681 6.977719 5.560244 4.574510 5.689382 5.431924 6.081524 5.183787 3.627149 7.093389 7.464578 8.653574 8.905345 5.546272 2.430116 0.000000 5.280915 3.360984 11.219336 5.413350 3.972112 4.826957 3.117178 6.351886 3.143432 7.753879 2.198084 4.432686 8.878864 3.108135 1.108308 4.945482 4.411829 9.527443 9.535669 10.668700 10.676333 6.499338 5.285985 3.697942 4.344360 5.304484 5.419584 3.878146 2.170819 6.418960 6.388389 7.982359 7.902677 5.278230 3.172992 1.776819 0.000000 4.458801 2.597513 10.284609 4.253938 3.411275 3.861942 2.898921 5.455962 2.727247 6.829348 2.168321 4.105685 7.938608 3.394423 1.105037 4.861170 4.585781 8.391634 8.800283 9.565135 9.912568 5.317930 3.857531 2.843106 4.142360 4.161796 4.735933 3.938833 2.489133 5.308494 5.737298 6.889295 7.172286 4.826896 3.696609 1.795480 1.784658 0.000000 7.234660 4.657998 13.629652 6.452225 7.045018 4.924885 5.679299 8.680029 3.458178 9.285200 3.949609 2.173413 10.785836 3.434271 5.465180 1.096132 2.181444 11.462130 11.700449 12.865952 13.070808 6.876911 6.797934 7.395585 7.825436 4.536849 4.822747 5.608547 5.857707 9.037548 9.269135 8.934233 9.119944 2.486168 4.341469 5.900786 6.028212 5.933257 0.000000 8.260618 5.382900 14.788017 7.628092 7.645202 6.211289 6.231032 9.684054 3.949338 10.605811 3.463219 3.440276 12.043611 2.181475 4.717416 2.183732 1.095363 12.675371 12.930865 14.032289 14.255054 8.317415 7.723516 7.743310 8.352402 5.934667 6.413999 6.418319 5.966306 9.895971 10.133530 10.386427 10.558382 4.337935 2.505250 4.734192 5.234413 5.524306 2.523819 0.000000 4.626503 7.046363 3.425918 4.671615 5.749327 6.172820 7.020796 3.452275 8.402272 2.789110 9.294525 9.050273 2.189232 10.625347 9.033616 10.413656 11.146515 1.096240 3.425036 2.176860 3.855368 4.173848 4.533586 5.695994 6.066296 6.497627 6.525528 7.371351 7.859300 2.992738 4.069945 2.552439 3.788807 8.620160 11.364302 9.781098 9.308164 8.018319 11.001108 12.214167 0.000000 4.602433 7.443997 3.426804 5.689500 5.442427 6.859547 6.652355 3.524147 8.819485 2.791566 9.741738 9.472917 2.188712 11.087671 9.516996 10.860221 11.607810 3.424876 1.096174 3.855995 2.177507 5.478635 6.220220 5.983444 5.009874 7.708638 6.688418 6.469772 7.386656 4.182621 3.090016 3.753410 2.535356 9.009268 11.844277 10.492828 9.322047 8.770599 11.443500 12.686501 4.354181 0.000000 6.793888 9.376627 2.090042 7.088677 7.748884 8.613352 9.161347 5.409071 10.764832 4.744612 11.564614 11.496389 3.448051 12.931022 11.130223 12.868586 13.545477 2.186748 3.856617 1.096268 3.302343 6.656542 6.913595 7.626996 7.820715 8.995342 8.937814 9.496015 9.900766 4.944554 5.623363 4.832944 5.567829 11.092468 13.602470 11.830451 11.298692 10.090724 13.487180 14.620644 2.518650 4.951356 0.000000 6.779677 9.668273 2.090278 7.769904 7.535848 9.098561 8.896068 5.454887 11.081738 4.746094 11.914339 11.819355 3.447533 13.299949 11.512550 13.218822 13.913531 3.855920 2.186669 3.302260 1.096243 7.508839 8.074709 7.837797 7.070266 9.870017 9.053025 8.845720 9.548225 5.714203 4.992147 5.532600 4.837461 11.385646 13.991827 12.404045 11.312688 10.676363 13.836336 15.002858 4.950684 2.519285 4.172408 0.000000 C18H23N3 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 0 258.21269999999987 AuxInfo=1/0/N:15,17,16,14,12,18,19,10,20,21,8,4,5,6,7,11,13,9,3,1,2/E:(6,7)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3,18.3,19.2/rA:44NNN2CCCCCC3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s2;s8;s9;s9;s10;s11;s11;s12;s14s16;s13;s13;s3s18;s3s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2073260 0.0913899 0.0891624 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= 14878 NPrTT= 75201 LenC2= 12154 LenP2D= 38170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -862.464180194189 -862.571624115958 -0.107443921770 -862.745093890201 -0.173469774243 -862.746590247664 -0.001496357463 -862.760574439928 -0.013984192264 -862.761246336391 -0.000671896463 -862.761270484223 -0.000024147832 -862.761274602410 -0.000004118188 -862.761472420091 -0.000197817681 -862.761472347461 0.000000072630 -862.761472768832 -0.000000421371 -862.761472899628 -0.000000130796 -862.761472916712 -0.000000017083 -862.761472917508 -0.000000000797 -862.761472917606 -0.000000000097 -862.761472917626 -0.000000000021 -862.761472918 16 8.582760992326e+02 -5.068055014961e+03 1.814661541147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589992. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.72D+02 1.13D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.61D+02 2.01D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.89D-01 1.12D-01. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.33D-04 4.63D-03. 74 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.01D-07 3.67D-05. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.08D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.43D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 608 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.719 -15.771 176.036 0.678 0.822 158.485 474.826 -37.862 330.909 -0.091 4.338 305.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3904.500S Thu Nov 2 15:42:21 2017 -14.00544 -13.99761 -13.99754 -9.93686 -9.93681 -9.93578 -9.93381 -9.93093 -9.92711 -9.92667 -9.92526 -9.92524 -9.91708 -9.91700 -9.91033 -9.90738 -9.89782 -9.89584 -9.89545 -9.89389 -9.88754 -0.87068 -0.86302 -0.83600 -0.76377 -0.75414 -0.70179 -0.69434 -0.69283 -0.68781 -0.66456 -0.62746 -0.60647 -0.58982 -0.57308 -0.56996 -0.54036 -0.53404 -0.52006 -0.49710 -0.47181 -0.45748 -0.44748 -0.43409 -0.42627 -0.42355 -0.42167 -0.41552 -0.40555 -0.39795 -0.39280 -0.38402 -0.37954 -0.37253 -0.36439 -0.35896 -0.35685 -0.34826 -0.33961 -0.33951 -0.33512 -0.32617 -0.31588 -0.31095 -0.31055 -0.30513 -0.29901 -0.29575 -0.28922 -0.24953 -0.24150 -0.23158 -0.21170 -0.20150 -0.17486 -0.16595 -0.06110 -0.05146 -0.02898 -0.02377 0.06541 0.07199 0.07295 0.08145 0.08686 0.08780 0.09659 0.10305 0.10419 0.11678 0.11991 0.12393 0.12980 0.13073 0.13291 0.13879 0.14113 0.14679 0.14748 0.14945 0.15639 0.15661 0.15886 0.16568 0.16892 0.17811 0.17971 0.18135 0.18429 0.19214 0.19347 0.19961 0.20593 0.21225 0.21437 0.22279 0.23340 0.23498 0.24633 0.24882 0.25629 0.26928 0.27601 0.27898 0.28159 0.28716 0.29345 0.29771 0.30221 0.31373 0.31883 0.32235 0.32936 0.33092 0.33129 0.33911 0.34351 0.34675 0.35119 0.35770 0.36194 0.36348 0.37204 0.37727 0.38265 0.38425 0.38819 0.39893 0.40239 0.40740 0.41028 0.41980 0.42104 0.42801 0.43029 0.43690 0.44425 0.44800 0.45477 0.45873 0.47549 0.48002 0.49135 0.50016 0.50444 0.51702 0.52385 0.54178 0.54779 0.57225 0.58725 0.59122 0.60331 0.62232 0.62788 0.63154 0.63439 0.65404 0.66492 0.67320 0.68267 0.69268 0.70335 0.72042 0.74333 0.76254 0.77378 0.82478 0.83013 0.83772 0.84663 0.86637 0.88983 0.90474 0.91633 0.92437 0.93017 0.93499 0.93894 0.94874 0.96273 0.97825 1.00574 1.01742 1.01772 1.03101 1.05176 1.05427 1.05986 1.07342 1.09653 1.10759 1.12407 1.12884 1.14189 1.15038 1.15827 1.17727 1.19123 1.20580 1.21132 1.23152 1.24830 1.26461 1.27940 1.29866 1.33172 1.33990 1.35542 1.41967 1.47018 1.48377 1.53545 1.57093 1.60519 22.31653 22.34436 22.50437 22.50823 22.54569 22.55667 22.57551 22.59010 22.60368 22.63496 22.63988 22.65860 22.66447 22.67169 22.68236 22.70624 22.71912 22.79418 31.50848 31.54020 31.59024 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 N N N 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 H H H -0.070770 -0.187845 -0.006094 -0.359187 -0.377296 -0.417971 -0.391939 -0.346191 0.284745 -0.571894 0.301904 -0.345793 0.508595 -0.373640 -0.832025 -0.254898 -0.253359 -0.354036 -0.353533 -0.333222 -0.332275 0.200714 0.189690 0.187471 0.210242 0.227916 0.194436 0.214596 0.222458 0.195464 0.223721 0.218649 0.228533 0.241176 0.226090 0.227413 0.221226 0.245273 0.221415 0.224454 0.233956 0.236058 0.237872 0.237898 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 N N N C C C C C C C C C C C C C C C C C C -0.070770 -0.187845 -0.006094 0.031218 0.020417 0.004381 0.045115 0.072994 0.284745 -0.124711 0.301904 -0.104617 0.508595 -0.147550 -0.138113 -0.033482 -0.028905 -0.120081 -0.117474 -0.095349 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