Gaussian 09 GINC-KIMIK2069 CBGUSER 000213520 EM64L-G09RevD.01 17-Nov-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 383.1901609999997 0 1 AuxInfo=1/0/N:28,22,23,18,20,19,21,14,16,15,17,26,27,11,12,25,24,13,9,10,8,7,5,4,6,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(19,20)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1,28.4/rA:45P4OOO1O1ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s8s9s10;s6;s9s25;s10s25;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s8;s22;s23;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8682.inp" -scrdir="/scratch/" chk=000213520.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 000213520 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 25 25 26 27 28 28 28 2 3 4 7 11 12 13 25 28 13 29 13 24 38 24 26 24 27 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 22 36 23 37 39 40 26 27 41 42 43 44 45 1.6741 1.6437 1.4628 1.7691 1.3879 1.407 1.2253 1.3698 1.4513 1.4128 1.0216 1.4099 1.4214 1.0284 1.3667 1.3586 1.3893 1.3437 1.4003 1.4047 1.3988 1.3993 1.3975 1.0954 1.3968 1.0954 1.395 1.087 1.3975 1.0881 1.399 1.0906 1.4004 1.0896 1.4002 1.0896 1.3998 1.0894 1.0877 1.0882 1.4061 1.4241 1.0962 1.0984 1.0992 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 25 1 1 13 13 13 24 24 24 2 2 14 3 3 15 5 5 7 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 8 8 9 6 6 26 9 9 25 10 10 25 6 6 6 43 43 44 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 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 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 3 4 7 4 7 7 11 12 28 13 29 29 24 38 38 26 27 14 16 16 15 17 17 7 8 8 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 39 39 21 40 40 9 10 10 26 27 27 25 41 41 25 42 42 43 44 45 44 45 45 93.9968 115.1215 97.1064 123.3407 102.6051 119.11 119.0328 115.4571 116.9108 105.8882 125.9363 126.2151 124.1018 119.6966 115.3272 116.9071 116.8942 123.8292 113.7244 122.3362 119.2744 117.1846 123.2784 113.3807 128.9499 117.6443 117.9813 121.7362 120.2824 117.6799 120.6216 121.6982 118.3891 119.7535 121.8427 117.7373 120.5516 121.7094 120.7925 119.2757 119.9314 120.473 119.5241 120.0027 120.3702 119.6838 119.946 120.3885 119.6059 120.0055 120.1274 119.9501 119.9219 120.4423 119.7715 119.786 120.3898 114.1577 125.407 127.5593 114.069 118.371 121.3063 115.6616 123.0317 121.1014 118.0547 120.8435 101.3435 110.4323 110.4614 110.9208 110.89 112.2832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 28 28 25 25 25 1 1 29 29 24 24 38 38 13 13 38 38 26 26 24 24 27 27 24 24 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 11 11 30 30 12 12 31 31 11 11 32 32 12 12 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 6 6 27 27 6 6 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 2 2 2 3 3 3 7 7 7 7 7 7 11 11 12 12 25 25 28 28 28 13 13 13 13 13 13 13 13 24 24 24 24 24 24 26 26 24 24 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 11 11 11 12 12 12 13 29 13 29 13 29 14 16 15 17 26 27 43 44 45 5 8 5 8 5 7 5 7 9 10 9 10 8 10 25 41 8 9 25 42 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 20 39 20 39 21 40 21 40 18 39 18 39 19 40 19 40 9 41 9 41 10 42 10 42 -177.3129 -47.4257 79.4391 115.7118 -8.0253 -146.084 166.0367 1.24 70.306 -94.4907 -69.9698 125.2334 45.0733 -138.6725 84.7443 -100.9483 1.0367 -179.2519 179.4293 -62.9654 61.8471 0.7821 179.1246 165.5235 -16.134 -7.9132 174.0433 160.8685 -17.175 -22.0088 160.317 168.767 -8.9072 -178.6805 -1.2843 0.7326 -179.5031 178.2778 0.7394 0.3543 -179.8821 176.4111 -3.4454 0.4702 -179.3863 -176.4165 2.2159 -0.0991 178.5333 174.2231 -6.0008 0.2815 -179.9424 -174.2029 5.3206 -0.1434 179.3801 -0.3298 179.897 179.5289 -0.2443 -0.1931 179.6696 -179.9667 -0.104 -0.4191 179.5796 -179.0213 0.9773 -0.0846 -179.9658 -179.6022 0.5166 -0.1724 -179.8837 179.5994 -0.112 -0.0222 179.8281 -179.8842 -0.0339 0.5568 -179.7317 -179.4418 0.2697 0.1658 -179.6844 -179.9534 0.1963 179.9524 0.2058 0.2518 -179.4948 179.4369 -0.3201 -0.8231 179.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 270 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= 21321 NPrTT= 109449 LenC2= 16321 LenP2D= 48690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.75D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00243 0.00351 0.00374 0.01015 0.01025 0.01234 0.01422 0.01507 0.01548 0.01820 0.01897 0.01952 0.02045 0.02057 0.02072 0.02078 0.02087 0.02092 0.02094 0.02101 0.02103 0.02106 0.02109 0.02112 0.02113 0.02116 0.02125 0.02127 0.02134 0.02144 0.02179 0.02206 0.02443 0.02765 0.03310 0.04517 0.05307 0.09087 0.09995 0.10623 0.11311 0.12604 0.13934 0.15151 0.15730 0.15859 0.15944 0.15976 0.15984 0.15994 0.15998 0.16000 0.16003 0.16005 0.16015 0.16031 0.16039 0.16086 0.16120 0.16594 0.19519 0.20367 0.21182 0.21529 0.21789 0.22005 0.22033 0.22267 0.22645 0.23264 0.23357 0.23603 0.23994 0.24824 0.24965 0.25021 0.25219 0.25724 0.26527 0.28065 0.30205 0.32436 0.33781 0.33888 0.34123 0.34274 0.34333 0.34391 0.34740 0.34769 0.34859 0.34872 0.34920 0.35029 0.35083 0.35125 0.35173 0.36557 0.38670 0.40348 0.40791 0.41321 0.41766 0.41967 0.42072 0.42389 0.42908 0.43123 0.43931 0.44004 0.44434 0.45219 0.45298 0.45556 0.45726 0.45812 0.45942 0.46313 0.46845 0.47966 0.48689 0.50185 0.51060 0.51766 0.52120 0.55549 0.68618 0.91189 RFO step: Lambda=-6.32157833D-09. 1 2 0.00090893 0.00000050 0.00000031 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.29527 3.28394 2.99150 3.30082 2.69322 2.70998 2.37126 2.63046 2.77999 2.67179 1.93531 2.65336 2.66112 1.93426 2.56177 2.58129 2.60382 2.55798 2.67101 2.66587 2.66537 2.66414 2.67115 2.06993 2.67028 2.06859 2.66853 2.06721 2.67054 2.06834 2.67189 2.07001 2.67401 2.07011 2.67389 2.07015 2.67371 2.07024 2.06931 2.07015 2.67871 2.68897 2.06843 2.06850 2.07669 2.09137 2.09126 1.76307 2.06758 1.58534 2.03618 1.85275 2.08596 2.15219 2.14405 2.04544 2.10546 2.02463 2.14556 2.23863 2.07760 1.95919 2.03166 2.03106 2.14154 2.01682 2.12421 2.10591 2.04055 2.13481 2.12031 2.21424 1.94841 2.06769 2.10601 2.10941 2.06290 2.09290 2.12736 2.07638 2.08337 2.12343 2.07084 2.08752 2.12480 2.10833 2.07834 2.09648 2.10627 2.08100 2.09592 2.10134 2.08392 2.09790 2.09844 2.08631 2.09843 2.08834 2.09772 2.09713 2.09305 2.09544 2.09470 2.10954 1.96850 2.20480 2.20827 2.03782 2.03705 2.13059 2.01634 2.13622 2.13077 2.05499 2.09742 1.83187 1.93810 1.93795 1.91784 1.91820 1.91828 -1.27357 0.97312 -3.13475 2.41804 0.15132 -2.22247 3.04376 0.02996 1.26837 -1.74544 -1.07909 2.19029 -0.52299 2.65554 1.15187 -2.05467 0.00959 3.14113 3.13216 -1.07957 1.06035 -0.11517 3.00523 2.88953 -0.27325 -0.19114 2.97304 2.80580 -0.31320 -0.24626 2.92214 3.03193 -0.08286 -3.14094 -0.03002 0.01271 -3.13762 3.13285 0.01982 0.00801 -3.13537 -3.10966 0.01921 -0.00724 3.12163 3.10174 -0.04199 -0.00331 3.13614 3.06976 -0.06578 -0.00330 -3.13884 -3.06435 0.06977 0.01113 -3.13793 0.01114 -3.14018 -3.11770 0.01416 -0.00359 3.13948 3.13182 -0.00829 0.01015 -3.13850 -3.12925 0.00529 -0.01212 3.13455 3.13711 0.00060 -0.00452 3.13538 -3.13628 0.00362 0.00244 -3.14026 -3.14065 -0.00017 -0.00633 3.13695 -3.14081 0.00247 0.00558 -3.13490 -3.14113 0.00158 -3.14011 0.01083 0.01153 -3.12072 3.12823 -0.01153 -0.02241 3.12102 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00000 0.00002 0.00007 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00008 0.00001 -0.00005 0.00004 0.00008 -0.00001 0.00005 -0.00003 0.00010 -0.00012 0.00002 0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00007 -0.00001 -0.00004 -0.00007 0.00005 -0.00008 0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 0.00005 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00022 -0.00019 -0.00018 -0.00019 -0.00016 0.00002 0.00020 -0.00014 0.00005 -0.00006 0.00013 -0.00121 -0.00116 0.00017 0.00020 0.00008 0.00005 -0.00007 -0.00007 -0.00006 -0.00001 -0.00003 -0.00021 -0.00023 -0.00021 -0.00019 -0.00053 -0.00051 -0.00047 -0.00045 -0.00016 -0.00014 -0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00001 0.00002 0.00006 0.00005 0.00011 -0.00001 0.00005 -0.00007 -0.00008 -0.00001 -0.00003 0.00003 0.00008 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00006 3.29537 3.28382 2.99152 3.30083 2.69326 2.70995 2.37126 2.63045 2.77999 2.67177 1.93531 2.65339 2.66111 1.93426 2.56177 2.58129 2.60381 2.55798 2.67101 2.66588 2.66538 2.66414 2.67115 2.06993 2.67027 2.06859 2.66854 2.06721 2.67054 2.06834 2.67190 2.07001 2.67402 2.07011 2.67389 2.07015 2.67371 2.07024 2.06931 2.07015 2.67871 2.68896 2.06843 2.06850 2.07669 2.09137 2.09126 1.76322 2.06751 1.58533 2.03615 1.85268 2.08601 2.15211 2.14411 2.04543 2.10545 2.02463 2.14555 2.23859 2.07756 1.95925 2.03166 2.03106 2.14151 2.01685 2.12422 2.10591 2.04056 2.13481 2.12033 2.21423 1.94839 2.06768 2.10599 2.10945 2.06291 2.09289 2.12737 2.07639 2.08336 2.12344 2.07085 2.08753 2.12479 2.10833 2.07835 2.09646 2.10627 2.08101 2.09591 2.10133 2.08393 2.09790 2.09843 2.08630 2.09843 2.08835 2.09771 2.09713 2.09305 2.09542 2.09472 2.10949 1.96854 2.20480 2.20827 2.03782 2.03705 2.13059 2.01635 2.13621 2.13076 2.05500 2.09742 1.83186 1.93810 1.93796 1.91784 1.91819 1.91828 -1.27383 0.97290 -3.13494 2.41786 0.15113 -2.22263 3.04378 0.03016 1.26823 -1.74539 -1.07914 2.19042 -0.52421 2.65438 1.15204 -2.05447 0.00967 3.14117 3.13209 -1.07964 1.06029 -0.11519 3.00520 2.88931 -0.27349 -0.19135 2.97285 2.80527 -0.31371 -0.24673 2.92169 3.03177 -0.08300 -3.14096 -0.03006 0.01275 -3.13765 3.13285 0.01984 0.00803 -3.13531 -3.10961 0.01932 -0.00725 3.12168 3.10168 -0.04208 -0.00332 3.13611 3.06980 -0.06569 -0.00329 -3.13878 -3.06439 0.06976 0.01112 -3.13791 0.01116 -3.14016 -3.11775 0.01412 -0.00358 3.13950 3.13178 -0.00832 0.01017 -3.13851 -3.12921 0.00530 -0.01211 3.13456 3.13709 0.00057 -0.00452 3.13538 -3.13628 0.00361 0.00243 -3.14026 -3.14067 -0.00017 -0.00635 3.13694 -3.14080 0.00249 0.00558 -3.13491 -3.14113 0.00157 -3.14016 0.01085 0.01152 -3.12066 3.12825 -0.01156 -0.02242 3.12096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.004247 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 3 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 25 25 26 27 28 28 28 2 3 4 7 11 12 13 25 28 13 29 13 24 38 24 26 24 27 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 22 36 23 37 39 40 26 27 41 42 43 44 45 1.7438 1.7378 1.583 1.7467 1.4252 1.4341 1.2548 1.392 1.4711 1.4139 1.0241 1.4041 1.4082 1.0236 1.3556 1.366 1.3779 1.3536 1.4134 1.4107 1.4105 1.4098 1.4135 1.0954 1.413 1.0947 1.4121 1.0939 1.4132 1.0945 1.4139 1.0954 1.415 1.0955 1.415 1.0955 1.4149 1.0955 1.095 1.0955 1.4175 1.4229 1.0946 1.0946 1.0989 1.1067 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 25 1 1 13 13 13 24 24 24 2 2 14 3 3 15 5 5 7 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 8 8 9 6 6 26 9 9 25 10 10 25 6 6 6 43 43 44 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 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 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 3 4 7 4 7 7 11 12 28 13 29 29 24 38 38 26 27 14 16 16 15 17 17 7 8 8 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 39 39 21 40 40 9 10 10 26 27 27 25 41 41 25 42 42 43 44 45 44 45 45 101.0162 118.4636 90.8333 116.6648 106.1547 119.5167 123.3115 122.8448 117.1952 120.6341 116.0029 122.9315 128.2643 119.0376 112.2536 116.4056 116.3709 122.7012 115.5554 121.7085 120.6599 116.9147 122.3157 121.4848 126.8665 111.6359 118.47 120.6655 120.8604 118.1957 119.9146 121.8887 118.9679 119.3684 121.6636 118.6506 119.6061 121.7419 120.7981 119.0803 120.1192 120.6801 119.2327 120.0871 120.3981 119.3997 120.2009 120.2316 119.5368 120.231 119.6529 120.1905 120.1565 119.9226 120.0596 120.0177 120.8676 112.7866 126.3256 126.5248 116.7586 116.7143 122.0739 115.528 122.3962 122.0839 117.7425 120.1735 104.9583 111.0448 111.0365 109.884 109.9046 109.9092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 28 28 25 25 25 1 1 29 29 24 24 38 38 13 13 38 38 26 26 24 24 27 27 24 24 2 2 16 16 2 2 14 14 3 3 17 17 3 3 15 15 11 11 30 30 12 12 31 31 11 11 32 32 12 12 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 6 6 27 27 6 6 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 2 2 2 3 3 3 7 7 7 7 7 7 11 11 12 12 25 25 28 28 28 13 13 13 13 13 13 13 13 24 24 24 24 24 24 26 26 24 24 27 27 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 11 11 11 12 12 12 13 29 13 29 13 29 14 16 15 17 26 27 43 44 45 5 8 5 8 5 7 5 7 9 10 9 10 8 10 25 41 8 9 25 42 18 30 18 30 20 32 20 32 19 31 19 31 21 33 21 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 20 39 20 39 21 40 21 40 18 39 18 39 19 40 19 40 9 41 9 41 10 42 10 -72.9703 55.7559 -179.6078 138.5437 8.6702 -127.338 174.3949 1.7166 72.6721 -100.0063 -61.8272 125.4945 -29.9652 152.1514 65.9975 -117.7238 0.5492 179.9734 179.4594 -61.8551 60.7536 -6.599 172.1871 165.5576 -15.6563 -10.9515 170.3425 160.7607 -17.9453 -14.1096 167.4264 173.7166 -4.7474 -179.9624 -1.7202 0.7284 -179.7722 179.4993 1.1358 0.4592 -179.6432 -178.1705 1.1008 -0.415 178.8562 177.7169 -2.4059 -0.1896 179.6876 175.8845 -3.7687 -0.1889 -179.842 -175.5745 3.9975 0.6377 -179.7904 0.6385 -179.9189 -178.6312 0.8113 -0.2057 179.8792 179.4402 -0.4749 0.5815 -179.8229 -179.2928 0.3028 -0.6945 179.5966 179.7432 0.0342 -0.2587 179.6442 -179.6955 0.2075 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 383.1901609999997 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8.387052 10.276107 10.606088 2.429120 5.422217 7.324728 1.413511 6.590810 2.829061 5.095228 0.000000 4.757351 6.212235 3.745660 4.625530 4.506111 10.314458 5.704632 6.804366 6.823811 8.749310 6.656542 2.422694 5.506839 6.432228 1.413049 7.730980 2.832272 7.355736 0.000000 5.185932 3.700691 5.373723 5.859253 8.078151 13.776011 6.153875 8.344523 10.372790 10.414981 2.431847 6.225480 7.530424 2.837737 7.552643 1.412127 5.974651 2.445576 8.513314 0.000000 5.042011 5.941302 3.718050 5.128089 6.020299 12.181145 6.380189 8.033759 8.540380 10.195252 5.888020 2.427995 6.684361 5.529590 2.841827 6.712139 1.413191 6.071895 2.449801 7.167382 0.000000 5.445592 4.234181 5.659879 5.762640 8.425252 14.469092 6.699371 8.986742 10.957163 11.146398 2.811407 6.256476 8.033841 2.458401 7.539597 2.453229 5.846127 1.413905 8.348258 1.414963 6.877276 0.000000 5.431414 6.644687 4.233184 5.323644 5.742478 11.645727 6.608082 7.959680 8.123220 9.992059 6.810508 2.801602 6.627320 6.448225 2.457535 7.772961 2.452020 7.135969 1.415027 8.351975 1.414864 8.064585 0.000000 5.261732 6.139864 5.802898 5.932304 3.037387 4.110458 3.693326 1.408202 1.355630 1.377880 7.561392 6.579078 2.530516 8.364299 6.222138 8.316859 7.948006 9.758277 7.384222 9.718235 8.876055 10.371969 8.632615 0.000000 7.908369 8.852135 8.271593 8.465295 5.312465 1.391978 6.401656 4.127340 2.435477 2.429654 10.271573 8.850530 5.158455 11.061188 8.245882 10.994002 10.211607 12.459182 9.174777 12.400334 10.960700 13.079745 10.496066 2.721631 0.000000 7.030624 8.142418 7.217758 7.570471 4.249360 2.509113 5.684093 3.623248 1.365962 2.781853 9.532499 7.657590 4.343470 10.246822 6.966685 10.327071 9.005108 11.641455 7.829960 11.712974 9.673459 12.318631 9.151843 2.313138 1.417510 0.000000 7.522814 8.253689 8.106371 8.132739 5.294809 2.397064 5.888106 3.560694 2.784877 1.353623 9.677022 8.881122 4.826750 10.537626 8.456092 10.328836 10.246376 11.920631 9.535830 11.737133 11.141295 12.473898 10.824883 2.321155 1.422941 2.418177 0.000000 9.939651 11.035232 10.079999 10.409243 7.107336 1.471110 8.574472 6.411485 4.278691 4.872347 12.433172 10.422907 7.244687 13.156118 9.612124 13.189443 11.734854 14.552908 10.282786 14.583914 12.273038 15.223212 11.607609 5.016462 2.444076 2.912921 3.737419 0.000000 2.380835 2.369001 3.368303 3.615495 3.249778 7.994846 1.024122 2.544299 4.772375 4.608389 3.774124 4.695566 2.149911 4.799132 5.195988 4.429018 5.775022 6.112808 6.608433 5.829491 7.071317 6.551962 7.429493 3.924703 6.618126 6.068581 5.930351 8.893260 0.000000 2.894264 2.754174 3.626945 2.497739 5.684599 12.074591 4.481807 6.725639 8.489422 8.965779 2.185611 4.037413 5.567488 1.095361 4.942051 3.457255 4.183071 2.187745 5.816692 3.932944 5.201624 3.453805 5.934276 8.044497 10.696001 9.838970 10.240497 12.728136 4.799157 0.000000 3.261815 4.910727 2.703632 3.369122 2.309443 8.445786 3.749178 4.623469 4.817547 6.589273 5.760703 2.174307 3.341679 5.859149 1.094653 6.890918 3.453249 7.074765 2.197551 7.948743 3.936213 8.033151 3.459643 5.238850 7.219112 5.952124 7.441844 8.616622 4.712283 5.250935 0.000000 4.235734 2.583902 4.487175 5.370337 6.761875 11.899343 4.651771 6.608095 8.667154 8.540424 2.168053 5.695814 6.008257 3.447330 6.932012 1.093922 5.855454 3.922694 8.114274 2.193753 7.226814 3.454210 8.247300 7.934307 10.550138 9.960595 9.837815 12.764190 4.101340 4.346262 7.098125 0.000000 3.929117 4.257512 2.621306 4.453610 5.786502 12.072440 5.329094 7.321479 8.361208 9.585165 3.991279 2.170291 6.041633 3.871214 3.451030 4.610753 1.094519 4.390605 3.926475 5.061235 2.196034 4.963708 3.454555 8.388108 10.761841 9.622739 10.683963 12.403055 5.770976 3.916073 4.339024 5.112547 0.000000 5.265904 4.652010 5.604496 4.983764 8.129770 14.528458 6.818022 9.117278 10.926713 11.350308 3.420825 5.826092 7.993600 2.168649 6.892586 3.924456 5.390166 1.095403 7.495160 3.440189 6.163258 2.180232 7.177742 10.466047 13.143152 12.284849 12.650061 15.186336 6.964051 2.507872 7.436312 5.018040 4.775525 0.000000 5.482843 7.050870 4.634933 5.220103 4.695003 10.037639 6.252837 7.045370 6.740997 8.810150 7.592904 3.416287 5.830959 7.359994 2.169935 8.714246 3.927721 8.322790 1.095454 9.538714 3.443188 9.365342 2.180939 7.448454 8.983581 7.613232 9.475876 9.883393 7.207817 6.665388 2.526448 9.074004 5.021889 8.422579 0.000000 6.126393 4.568651 6.225886 6.902258 8.938302 14.401250 6.948100 9.046953 11.086580 11.030762 3.423953 7.109054 8.325531 3.933204 8.464755 2.170936 6.805653 3.440642 9.422650 1.095475 7.982318 2.182119 9.216678 10.398741 13.042803 12.403731 12.340655 15.237704 6.517331 5.028386 8.866016 2.524241 5.833740 4.349275 10.464228 0.000000 5.916131 6.621593 4.593805 5.995586 7.094776 13.240053 7.319498 9.055819 9.605038 11.235404 6.364828 3.422031 7.711965 5.914533 3.937347 7.055428 2.173414 6.216267 3.444250 7.313081 1.095522 6.922241 2.182391 9.926370 12.022440 10.735124 12.194816 13.318410 7.948027 5.690664 5.031699 7.624161 2.529183 6.215018 4.351010 8.059167 0.000000 4.200992 4.632701 5.134095 5.015717 3.247695 5.909531 2.481414 1.023568 3.263380 2.353529 6.040474 6.228383 2.101039 6.952716 6.263174 6.702445 7.509094 8.305655 7.603544 8.097913 8.651878 8.814956 8.695860 2.030383 4.571774 4.342054 3.703907 6.967722 2.315834 6.772133 5.440252 6.292056 7.724899 9.085049 7.915482 8.745044 9.637894 0.000000 6.514803 5.328967 6.662214 6.755979 9.491257 15.563035 7.793765 10.081551 12.044984 12.235831 3.906437 7.158220 9.124042 3.448979 8.444922 3.444817 6.605463 2.180686 9.157340 2.181275 7.516229 1.095030 8.751030 11.466802 14.173893 13.406705 13.564919 16.311946 7.640611 4.357618 9.000952 4.362212 5.684151 2.514247 10.182957 2.516128 7.421644 9.901248 0.000000 6.500733 7.719524 5.328420 6.291639 6.674286 12.356109 7.671679 8.940389 8.940583 10.907919 7.831787 3.897075 7.625394 7.384929 3.447926 8.780505 3.443748 7.975896 2.180660 9.282149 2.180065 8.913142 1.095474 9.538897 11.263348 9.890774 11.679220 12.214113 8.510225 6.847062 4.366081 9.284752 4.362896 7.916447 2.512918 10.133423 2.514477 9.709541 9.527516 0.000000 7.537206 8.766662 7.536572 8.020731 4.638170 2.839094 6.349464 4.485851 2.086286 3.875149 10.118341 7.791589 4.978236 10.766355 6.963815 10.947218 9.095311 12.147320 7.657014 12.308828 9.620135 12.863961 8.976268 3.287039 2.206801 1.094566 3.436190 2.654865 6.829665 10.317319 5.984562 10.621043 9.794722 12.747581 7.322569 13.018398 10.669334 5.297047 13.940503 9.622362 0.000000 8.382014 8.986030 9.050030 8.989573 6.309548 2.616720 6.706869 4.419640 3.879261 2.099973 10.397457 9.887756 5.751824 11.296062 9.508265 10.985036 11.246493 12.661767 10.609503 12.385733 12.179062 13.166995 11.893379 3.313744 2.188294 3.421769 1.094602 4.082531 6.638395 11.033483 8.497648 10.446616 11.641443 13.411798 10.558014 12.945123 13.227076 4.362809 14.250179 12.758562 4.367045 0.000000 11.003537 12.067247 11.168599 11.464115 8.187477 2.050950 9.606183 7.399086 5.343936 5.691376 13.472747 11.521623 8.291748 14.211991 10.705851 14.207995 12.831815 15.610938 11.356592 15.608164 13.361996 16.269153 12.680880 5.993149 3.317454 3.982456 4.447978 1.098936 9.886400 13.787651 9.709740 13.756340 13.497101 16.250619 10.930851 16.244527 14.404496 7.889033 17.359695 13.267075 3.748834 4.557800 0.000000 9.812621 10.893628 9.771495 10.395868 7.007704 2.135003 8.485669 6.425762 4.205326 5.105646 12.268732 10.080980 7.178675 13.027990 9.298485 12.972016 11.339554 14.403221 9.935091 14.355080 11.849823 15.026247 11.205993 5.078280 2.768895 2.901930 4.099027 1.106705 8.801445 12.647164 8.363608 12.519044 11.997908 15.060661 9.563885 14.976889 12.865426 7.043433 16.105421 11.797623 2.443327 4.564840 1.805479 0.000000 9.725804 10.950153 9.890207 10.043127 6.801621 2.134857 8.476790 6.405692 4.193521 5.092184 12.329398 10.119877 7.094741 12.945103 9.199617 13.184821 11.438375 14.346311 9.783837 14.562334 11.895861 15.106156 11.137451 5.058438 2.760942 2.893567 4.093908 1.106648 8.908168 12.434890 8.189202 12.846805 12.174301 14.912619 9.297852 15.279017 12.951693 7.046459 16.190920 11.693678 2.447328 4.568353 1.805660 1.812065 0.000000 0.2742757 0.0693628 0.0576566 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= 294 294 296 296 297 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 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 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 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 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= 21321 NPrTT= 109449 LenC2= 15785 LenP2D= 46996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 291 291 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1630.07108081980 -1629.71400203659 0.357078783205 -1630.35691818762 -0.642916151025 -1630.65755143655 -0.300633248934 -1630.71470139344 -0.057149956892 -1630.72206689513 -0.007365501682 -1630.72329475373 -0.001227858599 -1630.72346572781 -0.000170974084 -1630.72351477572 -0.000049047914 -1630.72314888639 0.000365889329 -1630.72314857881 0.000000307586 -1630.72315063689 -0.000002058081 -1630.72315726877 -0.000006631878 -1630.72315782438 -0.000000555613 -1630.72315783557 -0.000000011189 -1630.72315783601 -0.000000000439 -1630.72315783603 -0.000000000023 -1630.72315783608 -0.000000000051 -1630.72315784 18 1.625246452124e+03 -9.169227680488e+03 3.240459473645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. 1.94595896e+00 -6.99755735e-02 5.60741489e-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 15 8 8 8 8 8 7 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 0.041409315 0.021956793 0.104793391 -0.014072741 0.000296934 0.014347955 0.002076403 -0.020508557 0.017355644 -0.028842035 -0.001126405 -0.132461866 0.009674222 -0.048974050 -0.035055472 0.006385603 0.002209760 -0.000356109 0.014575239 0.000934220 0.000822759 -0.003466797 -0.008192768 -0.005397511 -0.009937726 0.013301490 0.004155180 -0.017538048 0.003935626 0.002867305 -0.007936594 0.011359636 0.011227740 0.000327261 -0.013354338 0.007635123 0.012352336 0.050267950 0.031240339 -0.000763773 -0.006756742 -0.010519931 0.009184614 0.002656741 -0.002286160 -0.000859039 0.000569060 -0.000750560 -0.000717740 0.001939664 0.001146914 -0.002383892 0.005147704 -0.008314496 0.004376096 -0.006065238 -0.006115678 -0.000917045 0.008725669 0.008612744 -0.010697637 -0.003679167 0.001096259 -0.003925638 0.009926942 -0.002353787 -0.003165736 -0.009105122 -0.004374168 0.007941804 -0.000382551 0.001662865 0.004230257 0.013761238 0.001454706 -0.001248953 -0.003493602 -0.001305849 -0.003429053 -0.002781205 0.000182731 0.015574048 0.003940669 -0.001312132 -0.002462527 0.000400496 -0.000438809 0.000408402 -0.000115310 0.002951614 -0.002609119 0.000591233 0.001439454 0.001302295 -0.002591272 0.003940275 -0.001125454 0.002996327 0.002742564 -0.000953767 0.000827603 -0.003112107 0.002331506 -0.002429493 -0.002331436 -0.000471834 0.002880251 0.003155010 -0.004002875 -0.001558920 0.000775417 0.000805992 -0.005323850 -0.002128210 -0.002095476 0.004844199 -0.000762084 -0.001790839 -0.004595382 -0.001714322 0.000749508 0.001052538 0.000208661 -0.001619245 -0.002589298 -0.000067651 -0.000457449 -0.008500245 -0.001380135 -0.002426982 -0.007141130 0.004146063 -0.003786889 -0.005258098 -0.005422246 0.132461866 0.017971325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1630.77377757141 -1630.77380131459 -0.000023743176 -1630.77380137866 -0.000000064071 -1630.77380151075 -0.000000132090 -1630.77380157442 -0.000000063670 -1630.77380157947 -0.000000005047 -1630.77380157971 -0.000000000242 -1630.77380157978 -0.000000000073 -1630.77380158 8 1.623681665506e+03 -8.997668354998e+03 3.155524911458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.647753 0.656543 0.668541 0.669306 0.680581 0.700088 0.700965 0.713045 0.724831 0.731920 0.740084 0.757934 0.765741 0.772791 0.778429 0.789087 0.808072 0.825131 0.832572 0.839413 0.841685 0.865442 0.870232 0.886608 0.897610 0.902094 0.906636 0.912004 0.922496 0.940659 0.956311 0.977427 0.984883 0.989865 0.996489 1.010360 1.022275 1.026686 1.031276 1.047756 1.054834 1.069658 1.078277 1.103215 1.106655 1.113717 1.128047 1.144262 1.181028 1.193445 1.195871 1.215795 1.255550 1.272993 1.290589 1.321713 1.338465 1.370555 1.421050 1.433571 1.459174 1.483529 1.498266 1.544750 1.665700 1.693149 1.740477 1.764491 4.645046 4.720657 4.794561 6.269071 22.265009 22.276055 22.303090 22.379473 22.419851 22.490505 22.513641 22.528399 22.548468 22.551951 22.560644 22.620841 22.623229 22.632053 22.659340 22.674201 22.761312 22.776101 31.435571 31.462888 31.496131 31.516487 41.478320 41.511754 41.524584 41.531566 41.557534 166.634299 106.133662 29.116572 29.116222 29.116369 29.118138 29.116842 22.044363 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5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74226 1.22730 0.95449 1.02614 1.04580 0.21653 1.82912 1.82744 1.83110 0.16588 0.16615 0.16460 0.55007 0.52662 0.57921 0.32227 0.31380 0.13956 1.13235 0.85939 0.93309 0.95450 1.07437 1.11535 1.23638 0.36618 0.41166 0.49356 1.13239 0.85935 0.93905 0.94765 1.24286 1.03439 1.13688 0.45549 0.31704 0.45689 1.13275 0.85898 0.97059 1.01302 1.17875 1.18762 0.93848 0.46563 0.46604 0.32982 1.13252 0.85916 0.97594 0.85916 1.28408 1.05126 1.04658 0.41714 0.25112 0.35041 1.13233 0.85936 0.94715 0.89732 1.08290 1.03471 1.31058 0.30699 0.21133 0.47332 1.15917 0.83115 0.80702 0.84326 0.94194 1.04584 1.12943 0.27794 0.33782 0.45061 1.15910 0.83119 0.82505 0.71735 0.96100 0.99838 1.17668 0.10179 0.17810 0.46176 1.15976 0.83027 0.89349 0.73518 1.09355 0.98340 0.84817 0.17959 -0.02146 0.27455 1.15976 0.83034 0.88877 0.73594 0.92334 1.14765 0.85673 -0.07718 0.30171 0.29767 1.17449 0.81406 0.77702 0.29749 0.74141 0.83833 0.93838 -0.01705 0.13218 -0.08744 1.17449 0.81403 0.77484 0.32612 0.89789 0.76265 0.85681 -0.10579 0.03060 0.10525 1.17448 0.81446 0.79514 0.09674 0.84311 0.84823 0.79816 0.07543 0.04999 0.11931 1.17434 0.81413 0.75126 0.54484 0.90006 0.82595 0.90567 0.03845 0.21441 0.16689 1.17438 0.81405 0.75635 0.55050 0.94584 0.86970 0.80521 0.18811 0.04281 0.17528 1.17437 0.81412 0.75234 0.54061 0.92113 0.81442 0.88747 0.12263 0.19581 0.15169 1.17438 0.81411 0.75453 0.53996 0.88853 0.90335 0.82687 0.09697 0.13236 0.22872 1.17443 0.81414 0.75688 0.52885 0.90906 0.79181 0.89873 0.07828 0.16484 0.09311 1.17443 0.81415 0.75705 0.52458 0.90123 0.88876 0.81074 0.00937 0.10882 0.21681 1.17443 0.81418 0.75773 0.51573 0.89569 0.80093 0.90372 -0.01674 0.21545 0.13207 1.17442 0.81418 0.75708 0.51420 0.92078 0.87486 0.80658 0.15518 0.01650 0.16328 1.17441 0.81420 0.75444 0.52808 0.92278 0.80557 0.87909 0.14369 0.20009 0.02599 1.17442 0.81420 0.75555 0.52780 0.89957 0.89688 0.80727 0.03825 0.15287 0.17342 1.17433 0.81441 0.77862 0.24918 0.85034 0.87888 0.82662 0.01770 0.18315 0.19597 1.17440 0.81416 0.77434 0.27718 0.80401 0.92707 0.82474 -0.01402 -0.13284 0.21342 1.17436 0.81417 0.76450 0.48366 0.86567 0.96090 0.77658 0.11787 0.14029 0.24235 1.17439 0.81412 0.76764 0.51776 0.91600 0.91995 0.75426 0.11754 0.16350 0.20587 1.17435 0.81431 0.74913 0.69420 0.98104 0.68460 0.96808 0.22558 0.05475 0.18432 0.47925 0.15047 0.50677 0.20528 0.50431 0.18876 0.51164 0.23642 0.51087 0.23699 0.51503 0.25216 0.51523 0.25515 0.51546 0.25319 0.51570 0.25574 0.48678 0.17745 0.51535 0.25321 0.51574 0.25653 0.51422 0.22347 0.51068 0.22208 0.51226 0.23381 0.51097 0.26010 0.51079 0.25846 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 P O O O O O N 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 1.371644 -0.576824 -0.521988 -0.541686 -0.227364 -0.255997 -0.824179 -0.410404 0.023476 -0.064719 0.391127 0.363109 0.384945 -0.336006 -0.322221 -0.374581 -0.359766 -0.210141 -0.205939 -0.193182 -0.197062 -0.248321 -0.240218 0.030790 0.337562 -0.340346 -0.351022 -0.530376 0.370276 0.287950 0.306930 0.251946 0.252145 0.232807 0.229620 0.231344 0.228555 0.335773 0.231439 0.227729 0.262312 0.267242 0.253934 0.228930 0.230757 0.00000 1.24854644e+00 -3.20821261e-01 1.07557566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1735 -0.8154 2.7338 4.2673 -117.1996 -148.0613 -174.7168 -21.0633 -4.1765 11.1532 29.4597 -1.4021 -28.0576 -21.0633 -4.1765 11.1532 101.6975 -159.5187 56.5444 45.2946 -171.8976 10.2418 -5.8726 -15.9113 16.8702 -15.6374 -14723.3920 -5279.9463 -827.0999 176.8403 170.3802 1510.4416 -227.0616 272.0675 -397.1024 -2792.8416 -3057.6374 -951.7472 -11.4348 24.3598 506.9306 0 -1630.7738016 9.963E-9 6.444E-6 21.9025467,-1.0424199,-20.8601268,-15.6600651,-3.1051402,8.2921017 C01 [X(C18H17N4O5P1)] 1.2485464 -0.3208213 1.0755757 @ -0.000004345 -0.000032818 0.000031955 0.000000456 0.000020200 -0.000001525 0.000012999 0.000013103 -0.000036017 -0.000010006 -0.000003198 -0.000002835 0.000001651 0.000002543 0.000003469 0.000000863 -0.000001246 0.000001307 -0.000000103 0.000000955 -0.000004777 0.000007199 0.000001247 0.000000446 -0.000002827 0.000000786 -0.000001815 0.000002488 -0.000001196 -0.000003576 0.000009212 -0.000007249 -0.000010206 0.000000927 0.000007904 0.000011505 -0.000007841 -0.000008448 -0.000005778 -0.000001649 -0.000000265 0.000001211 -0.000000215 -0.000003286 0.000000671 -0.000007581 0.000004737 -0.000001726 0.000001616 -0.000003016 0.000000465 0.000000855 0.000000143 -0.000001663 0.000000445 0.000000334 0.000004799 0.000003929 0.000003347 -0.000001798 -0.000001051 0.000002033 0.000004862 -0.000001462 -0.000000062 -0.000002476 -0.000001461 -0.000000390 0.000004598 -0.000002374 -0.000000060 0.000005999 0.000000481 -0.000001043 -0.000001616 0.000000416 0.000000962 0.000000124 0.000000797 0.000000373 -0.000003335 -0.000001782 0.000002419 0.000001108 -0.000001245 -0.000001508 0.000005107 0.000000271 0.000001586 -0.000003573 0.000000153 -0.000000960 0.000002820 0.000001984 0.000002004 -0.000003284 -0.000000768 0.000002900 0.000002453 -0.000000637 -0.000000850 -0.000001737 -0.000000375 -0.000002254 0.000004622 0.000000384 0.000003226 -0.000003248 0.000000264 0.000001031 0.000004817 -0.000002046 -0.000000010 -0.000007257 -0.000000010 0.000001195 -0.000003088 0.000000714 -0.000001630 0.000005530 -0.000000130 -0.000000719 0.000001994 0.000000527 -0.000000580 -0.000002340 -0.000000426 -0.000000228 0.000000549 0.000000013 0.000000082 0.000002130 -0.000000309 -0.000002095 0.000001129 383.1901609999997 AuxInfo=1/0/N:28,22,23,18,20,19,21,14,16,15,17,26,27,11,12,25,24,13,9,10,8,7,5,4,6,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(19,20)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1,28.4/rA:45P4OOO1O1ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s8s9s10;s6;s9s25;s10s25;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s8;s22;s23;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213520 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H17N4O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.1901609999997 0 1 AuxInfo=1/0/N:28,22,23,18,20,19,21,14,16,15,17,26,27,11,12,25,24,13,9,10,8,7,5,4,6,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(19,20)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1,28.4/rA:45P4OOO1O1ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s8s9s10;s6;s9s25;s10s25;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s8;s22;s23;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4856.inp" -scrdir="/scratch/" chk=000213520-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213520 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000058 0.077474 0.025781 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.743015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2587.6879671455 322 752 322 104 104 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 0 383.1901609999997 AuxInfo=1/0/N:28,22,23,18,20,19,21,14,16,15,17,26,27,11,12,25,24,13,9,10,8,7,5,4,6,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(19,20)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1,28.4/rA:45P4OOO1O1ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s8s9s10;s6;s9s25;s10s25;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s8;s22;s23;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743781 0.000000 1.737786 2.686780 0.000000 1.583034 2.859729 2.827544 0.000000 2.994303 4.485447 3.333055 3.419436 0.000000 9.292507 10.241654 9.617676 9.815259 6.638817 0.000000 1.746717 2.486039 2.785681 2.877783 2.329525 7.793586 0.000000 3.976244 4.752678 4.702682 4.751433 2.379109 5.513307 2.331173 0.000000 5.668063 6.788505 5.900370 6.262522 2.951632 3.742882 4.334136 2.404083 0.000000 6.284215 6.936180 6.979687 6.945044 4.339889 3.657360 4.613198 2.320467 2.439113 0.000000 2.793144 1.425190 3.362960 3.500648 5.738396 11.661533 3.891180 6.176284 8.173183 8.356128 0.000000 2.789204 3.948162 1.434058 3.238824 3.778518 10.142538 3.965824 5.644240 6.418289 7.858899 4.366903 0.000000 2.750778 3.867129 3.429702 3.512648 1.254817 6.544027 1.413850 1.404099 2.986875 3.669728 5.243952 4.293576 0.000000 3.230397 2.491102 3.792727 3.311955 6.196267 12.451448 4.687493 6.999403 8.882566 9.231121 1.413439 4.401270 5.923574 0.000000 3.427333 4.928251 2.471595 3.529298 3.296531 9.471467 4.299818 5.512832 5.830049 7.567785 5.538296 1.410452 4.180001 5.506560 0.000000 3.996471 2.399152 4.300719 4.887469 6.796621 12.367851 4.793715 6.947824 8.993355 9.010257 1.410721 5.357764 6.176540 2.466575 6.628493 0.000000 3.808956 4.573222 2.423716 4.161882 5.187730 11.492858 5.165714 6.983363 7.784007 9.213516 4.570275 1.409803 5.649878 4.398919 2.470409 5.389326 0.000000 4.623201 3.758317 4.972394 4.637275 7.581672 13.850319 6.071017 8.387052 10.276108 10.606088 2.429120 5.422217 7.324728 1.413510 6.590810 2.829061 5.095229 0.000000 4.757352 6.212236 3.745661 4.625530 4.506111 10.314458 5.704632 6.804367 6.823811 8.749310 6.656542 2.422694 5.506840 6.432229 1.413049 7.730980 2.832272 7.355737 0.000000 5.185932 3.700692 5.373724 5.859254 8.078150 13.776011 6.153875 8.344523 10.372791 10.414981 2.431847 6.225480 7.530424 2.837737 7.552643 1.412127 5.974652 2.445576 8.513315 0.000000 5.042010 5.941302 3.718049 5.128089 6.020298 12.181144 6.380189 8.033759 8.540380 10.195251 5.888019 2.427994 6.684360 5.529590 2.841826 6.712138 1.413190 6.071895 2.449802 7.167381 0.000000 5.445592 4.234181 5.659879 5.762640 8.425251 14.469092 6.699371 8.986742 10.957163 11.146398 2.811408 6.256476 8.033842 2.458400 7.539597 2.453228 5.846128 1.413905 8.348259 1.414962 6.877275 0.000000 5.431414 6.644688 4.233183 5.323644 5.742478 11.645727 6.608082 7.959680 8.123220 9.992059 6.810508 2.801602 6.627321 6.448225 2.457535 7.772960 2.452020 7.135969 1.415027 8.351975 1.414864 8.064585 0.000000 5.261732 6.139864 5.802899 5.932305 3.037387 4.110458 3.693326 1.408202 1.355630 1.377880 7.561392 6.579079 2.530516 8.364299 6.222139 8.316860 7.948006 9.758277 7.384222 9.718235 8.876054 10.371969 8.632615 0.000000 7.908370 8.852135 8.271594 8.465295 5.312466 1.391977 6.401657 4.127341 2.435478 2.429655 10.271573 8.850531 5.158455 11.061189 8.245883 10.994003 10.211607 12.459183 9.174777 12.400335 10.960700 13.079745 10.496067 2.721632 0.000000 7.030624 8.142417 7.217758 7.570471 4.249361 2.509113 5.684093 3.623248 1.365962 2.781854 9.532499 7.657590 4.343470 10.246822 6.966685 10.327071 9.005108 11.641455 7.829959 11.712974 9.673459 12.318631 9.151843 2.313137 1.417511 0.000000 7.522814 8.253689 8.106372 8.132740 5.294810 2.397064 5.888106 3.560695 2.784878 1.353624 9.677022 8.881123 4.826750 10.537627 8.456093 10.328837 10.246376 11.920631 9.535830 11.737133 11.141295 12.473899 10.824884 2.321155 1.422942 2.418177 0.000000 9.939651 11.035232 10.079998 10.409243 7.107336 1.471109 8.574472 6.411485 4.278690 4.872347 12.433172 10.422906 7.244687 13.156118 9.612124 13.189442 11.734853 14.552908 10.282785 14.583914 12.273037 15.223211 11.607608 5.016461 2.444075 2.912920 3.737419 0.000000 2.380834 2.369001 3.368303 3.615495 3.249777 7.994845 1.024122 2.544298 4.772375 4.608389 3.774123 4.695567 2.149911 4.799132 5.195988 4.429019 5.775022 6.112808 6.608433 5.829492 7.071316 6.551962 7.429493 3.924704 6.618127 6.068581 5.930351 8.893259 0.000000 2.894264 2.754174 3.626945 2.497739 5.684598 12.074590 4.481807 6.725638 8.489422 8.965779 2.185610 4.037413 5.567488 1.095361 4.942051 3.457254 4.183071 2.187745 5.816693 3.932944 5.201624 3.453805 5.934275 8.044497 10.696001 9.838969 10.240497 12.728135 4.799156 0.000000 3.261816 4.910727 2.703632 3.369123 2.309443 8.445786 3.749179 4.623470 4.817547 6.589273 5.760703 2.174307 3.341680 5.859150 1.094653 6.890918 3.453249 7.074766 2.197551 7.948744 3.936213 8.033152 3.459643 5.238850 7.219112 5.952123 7.441844 8.616621 4.712283 5.250935 0.000000 4.235735 2.583903 4.487176 5.370338 6.761874 11.899343 4.651771 6.608095 8.667154 8.540424 2.168054 5.695815 6.008257 3.447330 6.932012 1.093922 5.855454 3.922694 8.114275 2.193753 7.226813 3.454210 8.247300 7.934307 10.550138 9.960595 9.837816 12.764190 4.101341 4.346262 7.098126 0.000000 3.929118 4.257512 2.621306 4.453610 5.786502 12.072440 5.329094 7.321480 8.361208 9.585165 3.991279 2.170291 6.041634 3.871214 3.451029 4.610753 1.094519 4.390606 3.926475 5.061236 2.196033 4.963709 3.454555 8.388109 10.761841 9.622739 10.683964 12.403054 5.770976 3.916073 4.339024 5.112548 0.000000 5.265905 4.652010 5.604496 4.983765 8.129770 14.528458 6.818022 9.117278 10.926713 11.350308 3.420825 5.826092 7.993600 2.168649 6.892586 3.924456 5.390167 1.095404 7.495161 3.440190 6.163258 2.180233 7.177742 10.466047 13.143153 12.284850 12.650062 15.186336 6.964051 2.507872 7.436313 5.018041 4.775526 0.000000 5.482843 7.050870 4.634932 5.220104 4.695003 10.037639 6.252837 7.045370 6.740997 8.810150 7.592903 3.416286 5.830959 7.359994 2.169934 8.714245 3.927721 8.322790 1.095453 9.538714 3.443188 9.365342 2.180938 7.448454 8.983582 7.613232 9.475876 9.883393 7.207816 6.665387 2.526447 9.074003 5.021889 8.422579 0.000000 6.126392 4.568650 6.225886 6.902258 8.938301 14.401250 6.948099 9.046952 11.086580 11.030761 3.423953 7.109054 8.325531 3.933203 8.464754 2.170935 6.805653 3.440642 9.422650 1.095474 7.982317 2.182119 9.216678 10.398741 13.042804 12.403731 12.340655 15.237703 6.517331 5.028386 8.866016 2.524241 5.833740 4.349275 10.464228 0.000000 5.916132 6.621594 4.593805 5.995587 7.094776 13.240052 7.319498 9.055820 9.605038 11.235404 6.364828 3.422030 7.711966 5.914534 3.937347 7.055428 2.173415 6.216268 3.444251 7.313081 1.095522 6.922241 2.182391 9.926370 12.022441 10.735124 12.194817 13.318410 7.948027 5.690664 5.031699 7.624161 2.529183 6.215018 4.351009 8.059167 0.000000 4.200992 4.632701 5.134095 5.015716 3.247695 5.909531 2.481414 1.023568 3.263380 2.353529 6.040474 6.228384 2.101038 6.952716 6.263174 6.702445 7.509094 8.305656 7.603544 8.097913 8.651878 8.814956 8.695860 2.030383 4.571774 4.342054 3.703907 6.967721 2.315834 6.772133 5.440252 6.292056 7.724899 9.085049 7.915481 8.745044 9.637894 0.000000 6.514802 5.328968 6.662213 6.755978 9.491256 15.563035 7.793765 10.081551 12.044984 12.235830 3.906437 7.158220 9.124043 3.448978 8.444922 3.444817 6.605463 2.180686 9.157340 2.181275 7.516228 1.095030 8.751029 11.466802 14.173893 13.406704 13.564919 16.311945 7.640611 4.357618 9.000953 4.362212 5.684151 2.514246 10.182957 2.516128 7.421644 9.901248 0.000000 6.500733 7.719524 5.328420 6.291639 6.674286 12.356109 7.671679 8.940389 8.940583 10.907919 7.831787 3.897074 7.625394 7.384929 3.447926 8.780504 3.443747 7.975897 2.180661 9.282149 2.180065 8.913142 1.095474 9.538897 11.263349 9.890774 11.679220 12.214112 8.510225 6.847062 4.366081 9.284751 4.362896 7.916447 2.512918 10.133422 2.514476 9.709541 9.527515 0.000000 7.537206 8.766662 7.536572 8.020731 4.638170 2.839094 6.349464 4.485850 2.086285 3.875150 10.118340 7.791589 4.978236 10.766355 6.963815 10.947218 9.095310 12.147320 7.657014 12.308827 9.620134 12.863960 8.976267 3.287039 2.206801 1.094566 3.436191 2.654864 6.829665 10.317318 5.984561 10.621043 9.794722 12.747581 7.322569 13.018397 10.669334 5.297046 13.940502 9.622362 0.000000 8.382014 8.986030 9.050030 8.989573 6.309548 2.616720 6.706868 4.419640 3.879261 2.099973 10.397456 9.887756 5.751823 11.296063 9.508266 10.985036 11.246492 12.661767 10.609503 12.385733 12.179062 13.166995 11.893379 3.313744 2.188294 3.421769 1.094601 4.082530 6.638395 11.033483 8.497648 10.446616 11.641443 13.411799 10.558014 12.945123 13.227076 4.362809 14.250179 12.758562 4.367044 0.000000 11.003537 12.067247 11.168599 11.464115 8.187478 2.050950 9.606183 7.399086 5.343936 5.691376 13.472747 11.521623 8.291748 14.211991 10.705851 14.207995 12.831814 15.610938 11.356592 15.608164 13.361995 16.269153 12.680880 5.993149 3.317453 3.982456 4.447978 1.098936 9.886399 13.787651 9.709740 13.756341 13.497101 16.250620 10.930851 16.244527 14.404496 7.889033 17.359695 13.267075 3.748834 4.557800 0.000000 9.812621 10.893628 9.771495 10.395868 7.007704 2.135003 8.485669 6.425762 4.205326 5.105646 12.268731 10.080980 7.178674 13.027991 9.298485 12.972016 11.339554 14.403221 9.935091 14.355080 11.849822 15.026247 11.205993 5.078279 2.768894 2.901930 4.099028 1.106705 8.801444 12.647163 8.363608 12.519044 11.997908 15.060661 9.563885 14.976889 12.865426 7.043433 16.105421 11.797623 2.443327 4.564839 1.805479 0.000000 9.725804 10.950153 9.890207 10.043127 6.801621 2.134857 8.476790 6.405692 4.193521 5.092184 12.329397 10.119877 7.094740 12.945104 9.199617 13.184821 11.438374 14.346312 9.783837 14.562334 11.895861 15.106156 11.137451 5.058437 2.760942 2.893567 4.093909 1.106648 8.908168 12.434889 8.189201 12.846805 12.174301 14.912619 9.297852 15.279016 12.951693 7.046459 16.190920 11.693678 2.447328 4.568352 1.805660 1.812066 0.000000 C18H17N4O5P 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 0 383.1901609999997 AuxInfo=1/0/N:28,22,23,18,20,19,21,14,16,15,17,26,27,11,12,25,24,13,9,10,8,7,5,4,6,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(19,20)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1,28.4/rA:45P4OOO1O1ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;;;s2;s3;s5s7s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s8s9s10;s6;s9s25;s10s25;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s8;s22;s23;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2742756 0.0693628 0.0576566 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= 21321 NPrTT= 109449 LenC2= 15785 LenP2D= 46996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.76D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 291 291 292 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1630.11011997249 -1629.37445044286 0.735669529629 -1630.23520357164 -0.860753128775 -1630.57886568905 -0.343662117409 -1630.73530492083 -0.156439231783 -1630.76053451340 -0.025229592568 -1630.77229979423 -0.011765280830 -1630.77345437622 -0.001154581994 -1630.77364360260 -0.000189226379 -1630.77366452313 -0.000020920530 -1630.77382050310 -0.000155979969 -1630.77380350722 0.000016995877 -1630.77382744328 -0.000023936058 -1630.77382773471 -0.000000291429 -1630.77382836605 -0.000000631342 -1630.77382839120 -0.000000025146 -1630.77382839328 -0.000000002083 -1630.77382839338 -0.000000000098 -1630.77382839347 -0.000000000085 -1630.77382839339 0.000000000076 -1630.77382839 20 1.623681461005e+03 -8.997667807336e+03 3.155524550792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 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. 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 7.08D+02 1.09D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.56D+02 3.17D+00. 135 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.10D+00 7.96D-02. 135 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.12D-03 2.65D-03. 116 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 3.01D-07 5.24D-05. 25 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 2.45D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.65D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 684 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.271 11.236 270.043 8.051 22.103 154.516 639.350 1.876 524.457 20.034 74.973 314.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7111.600S 2017-11-17T02:30:05.000+01:00 -76.53156 -18.82126 -18.81480 -18.80593 -18.76032 -18.75609 -14.05993 -14.05207 -14.02945 -14.02337 -10.05908 -10.02189 -9.99380 -9.97879 -9.97162 -9.96755 -9.96641 -9.96543 -9.91599 -9.91479 -9.91442 -9.91182 -9.91045 -9.90698 -9.90613 -9.90438 -9.90328 -9.89918 -6.49950 -4.71627 -4.71563 -4.71515 -0.99861 -0.99736 -0.98478 -0.95671 -0.94190 -0.89867 -0.87809 -0.84487 -0.83909 -0.78142 -0.77148 -0.73699 -0.69128 -0.68509 -0.67511 -0.67211 -0.67004 -0.64281 -0.62015 -0.59633 -0.56774 -0.56275 -0.55478 -0.54784 -0.53790 -0.53074 -0.51654 -0.49887 -0.48993 -0.48390 -0.47556 -0.45233 -0.44397 -0.43893 -0.42547 -0.42260 -0.41483 -0.41068 -0.40665 -0.40435 -0.39786 -0.39411 -0.39129 -0.38808 -0.38393 -0.37940 -0.37313 -0.36719 -0.36175 -0.33791 -0.33650 -0.32406 -0.32194 -0.32131 -0.31588 -0.30925 -0.30686 -0.30188 -0.30038 -0.28347 -0.28171 -0.27371 -0.26482 -0.25261 -0.25112 -0.23583 -0.23415 -0.22367 -0.21768 -0.21273 -0.21024 -0.20986 -0.09262 -0.07090 -0.06932 -0.04625 -0.03848 -0.03422 -0.02602 -0.01963 -0.01096 0.01707 0.03299 0.04955 0.06132 0.06623 0.07297 0.08622 0.09383 0.09442 0.09668 0.10467 0.11445 0.12460 0.12910 0.13374 0.13576 0.13723 0.14365 0.14497 0.14701 0.15011 0.15064 0.15189 0.15889 0.16405 0.16694 0.17401 0.18284 0.19082 0.20862 0.21190 0.21593 0.21943 0.22569 0.22907 0.23962 0.24144 0.24646 0.26070 0.26200 0.26489 0.26657 0.26887 0.27512 0.27721 0.28039 0.28463 0.28805 0.29951 0.30365 0.30522 0.31444 0.31837 0.32251 0.32818 0.33232 0.33653 0.34050 0.34447 0.34882 0.35475 0.35744 0.35962 0.36262 0.36852 0.37153 0.38053 0.38455 0.38681 0.39123 0.39153 0.39467 0.40084 0.40533 0.40717 0.41176 0.41765 0.41913 0.42122 0.42788 0.43510 0.44314 0.45174 0.45714 0.46498 0.46767 0.47354 0.48062 0.48507 0.48871 0.49412 0.50975 0.51593 0.53178 0.54268 0.55145 0.55719 0.58354 0.58867 0.59768 0.60173 0.60358 0.60637 0.61821 0.62003 0.62235 0.62457 0.63182 0.64246 0.64774 0.65661 0.66853 0.66931 0.68059 0.70009 0.70097 0.71305 0.72483 0.73189 0.74006 0.75790 0.76574 0.77277 0.77845 0.78908 0.80805 0.82510 0.83256 0.83942 0.84167 0.86542 0.87022 0.88660 0.89761 0.90208 0.90664 0.91200 0.92251 0.94067 0.95632 0.97742 0.98486 0.98987 0.99646 1.01035 1.02228 1.02669 1.03128 1.04778 1.05483 1.06965 1.07831 1.10322 1.10664 1.11371 1.12806 1.14426 1.18104 1.19345 1.19587 1.21579 1.25555 1.27299 1.29059 1.32173 1.33843 1.37056 1.42102 1.43354 1.45917 1.48352 1.49825 1.54478 1.66574 1.69315 1.74048 1.76448 4.64503 4.72066 4.79455 6.26906 22.26502 22.27605 22.30309 22.37947 22.41985 22.49050 22.51365 22.52840 22.54848 22.55195 22.56064 22.62085 22.62323 22.63205 22.65935 22.67420 22.76132 22.77610 31.43557 31.46289 31.49613 31.51649 41.47832 41.51174 41.52458 41.53156 41.55752 166.63429 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 P O O O O O N 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 1.371554 -0.576837 -0.522058 -0.541707 -0.227359 -0.256020 -0.824220 -0.410331 0.023563 -0.064633 0.391470 0.363460 0.384863 -0.336124 -0.322451 -0.374727 -0.359740 -0.210199 -0.205948 -0.193233 -0.197075 -0.248288 -0.240220 0.030566 0.337655 -0.340305 -0.351071 -0.530400 0.370295 0.287973 0.306927 0.251971 0.252173 0.232819 0.229621 0.231367 0.228572 0.335785 0.231416 0.227719 0.262280 0.267268 0.253933 0.228934 0.230765 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 26 27 28 P O O O O O N N N N C C C C C C C C C C C C C C C C C C 1.371554 -0.576837 -0.522058 -0.541707 -0.227359 -0.256020 -0.453926 -0.074547 0.023563 -0.064633 0.391470 0.363460 0.384863 -0.048151 -0.015525 -0.122756 -0.107567 0.022620 0.023673 0.038133 0.031497 -0.016872 -0.012501 0.030566 0.337655 -0.078024 -0.083803 0.183232 0.00000 1.23567956e+00 -2.37536489e-01 -1.11205070e+00 4.02271306e+02 1.12363292e+01 2.70042869e+02 8.05128078e+00 2.21032489e+01 1.54515562e+02 -0.0020 -0.0019 -0.0015 2.8331 3.7872 4.5497 15.2296 18.8029 20.9098 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 15.1463 18.6276 20.9083 24.1081 25.2696 33.3792 49.9028 62.7617 79.2972 91.4301 98.1237 103.2407 134.9470 146.8295 163.7300 169.7880 192.8881 214.6667 227.8289 238.6673 244.5717 278.7177 298.8826 337.5898 352.6140 381.3851 390.8812 408.5570 409.4804 414.5133 416.7647 456.0641 460.3926 489.1048 505.4317 529.6771 537.4448 551.8135 554.7188 607.3380 608.4378 614.7048 637.0064 648.8686 672.7199 690.8360 693.1215 704.8079 722.3920 762.3527 768.0255 771.8650 788.9305 798.7285 826.8242 836.5316 840.6723 845.7854 887.9631 891.5531 913.1184 928.4848 928.8725 957.8096 970.1954 977.7533 985.8456 987.3560 989.9973 997.3233 997.6283 1020.3141 1020.8609 1023.3847 1067.7869 1076.6645 1081.0707 1113.3965 1135.9249 1148.7036 1158.2576 1166.6880 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