Gaussian 09 GINC-KIMIK2019 CBGUSER 000243536 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.1571609999998 0 1 AuxInfo=1/0/N:10,11,21,20,16,19,18,17,14,8,9,6,7,15,13,12,4,5,3,2,1/E:(1,2)(10,11)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,21.4/rA:40P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s2;s12;s12;s13;s14;s13;s15s16;s15;s17;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s17;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32732.inp" -scrdir="/scratch/" chk=000243536.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243536 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 31 16 16 14 14 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 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 4 5 12 6 8 7 9 8 10 22 9 11 23 24 25 26 27 28 29 30 31 32 33 13 14 15 17 16 34 18 19 18 36 20 35 37 21 38 21 39 40 1.6913 1.4807 1.7369 1.7506 1.3904 1.503 1.4944 1.5046 1.4958 1.5232 1.5041 1.1057 1.5215 1.5038 1.1074 1.096 1.0943 1.0962 1.0939 1.0969 1.1005 1.0994 1.0965 1.0994 1.1014 1.4371 1.3763 1.4198 1.4278 1.4227 1.0906 1.4319 1.4312 1.373 1.0904 1.3733 1.0926 1.0883 1.3731 1.0884 1.4249 1.088 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 4 4 8 8 10 5 5 9 9 11 4 4 6 6 24 5 5 7 7 26 6 6 6 28 28 29 7 7 7 31 31 32 2 2 13 12 12 15 12 12 16 13 13 18 14 14 18 13 13 20 15 15 16 15 15 21 17 17 21 19 19 20 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 3 4 5 4 5 5 12 6 8 7 9 10 22 10 22 22 11 23 11 23 23 24 25 24 25 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 17 17 16 34 34 18 19 19 18 36 36 20 35 35 16 37 37 21 38 38 21 39 39 20 40 40 113.5318 100.8736 101.3468 116.7711 117.0627 104.9691 115.885 121.6691 121.9545 118.9481 120.0441 115.5517 119.7959 121.1005 118.2006 112.9801 115.4287 119.7366 121.4073 118.1959 112.8601 114.4094 122.0722 120.4626 120.5483 110.9967 114.2888 122.4073 120.4634 120.7214 110.7324 111.0789 112.1744 110.9404 107.8022 108.236 106.3955 111.1817 112.3465 110.6808 107.919 108.2441 106.2492 116.6571 120.5295 122.6394 117.4324 122.8546 119.713 118.6898 121.5302 119.7748 119.6064 118.7664 121.6268 120.9359 118.1922 120.872 120.217 118.3766 121.4044 120.693 118.5297 120.7772 120.4256 118.6217 120.9525 120.2866 120.8497 118.8637 120.5906 120.7512 118.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 10 10 22 22 4 4 4 8 8 8 22 22 22 11 11 23 23 5 5 5 9 9 9 23 23 23 2 2 14 14 2 2 13 13 12 12 17 17 12 12 15 15 12 12 34 34 13 13 19 19 13 13 18 18 14 14 36 36 13 13 35 35 15 15 38 38 17 17 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 6 8 6 8 6 8 7 9 7 9 7 9 13 14 10 22 24 25 11 23 26 27 24 25 24 25 28 29 30 28 29 30 28 29 30 26 27 26 27 31 32 33 31 32 33 31 32 33 15 17 15 17 16 34 16 34 18 19 18 19 20 35 20 35 18 36 18 36 16 37 16 37 21 38 21 38 15 37 15 37 21 39 21 39 20 40 20 40 19 40 19 40 49.1014 174.8277 -77.3051 -35.6756 37.7755 87.8477 161.2989 -140.671 -67.2198 107.3512 178.609 -16.6913 54.5665 -148.0047 -76.7469 108.1768 -76.4921 -135.8826 4.6883 136.4353 -2.0451 -136.8215 3.2624 139.0461 0.758 -0.865 145.2151 -148.0926 -2.0125 -151.0817 -30.3564 88.4814 -83.0974 37.628 156.4658 65.6929 -173.5817 -54.7439 -0.7118 145.1088 -148.2542 -2.4336 -158.3162 -37.2483 81.3424 -90.2273 30.8405 149.4312 58.8882 179.9561 -61.4533 174.5452 -5.5055 -0.6786 179.2707 -174.589 6.247 0.4551 -178.709 0.4293 -179.781 -179.5217 0.2681 179.9089 -0.5943 -0.1429 179.3539 0.0247 -179.9654 179.2038 -0.7863 0.0164 179.9707 -179.7672 0.1871 -0.1284 179.7153 179.6569 -0.4994 -0.2563 179.7904 179.7334 -0.2199 -0.1249 179.994 -179.6061 0.5128 -0.1381 179.8305 -179.9781 -0.0095 0.2687 -179.7005 -179.8478 0.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12770 LenP2D= 40088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.99D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00204 0.00355 0.00703 0.01669 0.01721 0.01726 0.01780 0.01800 0.01914 0.01932 0.01965 0.01972 0.01979 0.02033 0.02080 0.02098 0.02111 0.02126 0.02169 0.02210 0.02255 0.02288 0.02485 0.02707 0.03621 0.03862 0.04027 0.04202 0.04402 0.04973 0.05832 0.05845 0.05853 0.05856 0.08138 0.10434 0.10896 0.11438 0.11736 0.11860 0.12185 0.12252 0.14189 0.14891 0.15217 0.15932 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16012 0.16019 0.16027 0.16037 0.16264 0.16281 0.18044 0.18263 0.18327 0.19124 0.21965 0.22008 0.22551 0.22599 0.23661 0.24644 0.25114 0.26487 0.26749 0.27267 0.27827 0.28497 0.28804 0.30471 0.31295 0.31770 0.31976 0.32058 0.32928 0.33092 0.33588 0.33661 0.33754 0.33904 0.34045 0.34121 0.34130 0.34153 0.34328 0.34425 0.34556 0.34769 0.34795 0.34911 0.35005 0.35026 0.35082 0.36520 0.37358 0.38634 0.39121 0.39948 0.41120 0.41528 0.42855 0.48016 0.48434 0.48738 0.49795 0.51323 0.67780 RFO step: Lambda=-1.87127976D-08. 1 2 0.00105411 0.00000044 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.36633 3.01878 3.29558 3.36346 2.67921 2.86319 2.85405 2.89725 2.88434 2.88005 2.86242 2.07716 2.86323 2.86196 2.07789 2.06924 2.07005 2.06822 2.07339 2.08959 2.08488 2.08688 2.08986 2.08542 2.08710 2.71964 2.64177 2.73955 2.70740 2.70108 2.06718 2.71069 2.71202 2.63908 2.06988 2.64040 2.06718 2.07126 2.63926 2.07242 2.70543 2.07040 2.07052 1.99849 1.78565 1.76319 2.01854 2.06484 1.79293 2.14852 2.14158 2.15625 2.04409 2.04035 2.02954 2.01659 2.13994 2.00430 2.02338 2.01430 2.01798 2.14325 2.00482 2.02511 1.98374 2.05593 2.08696 2.05596 2.02590 1.97467 2.05330 2.09043 2.05448 2.02679 1.92514 1.93102 1.93088 1.89761 1.89154 1.88657 1.92497 1.93076 1.93154 1.89578 1.89176 1.88794 2.03308 2.12484 2.12443 2.06082 2.13712 2.08525 2.08321 2.09005 2.10987 2.08506 2.06925 2.12886 2.11073 2.07353 2.09891 2.10222 2.06712 2.11383 2.10197 2.07748 2.10374 2.11071 2.07119 2.10128 2.10091 2.09552 2.08675 2.09799 2.09737 2.08782 0.74925 2.94673 -1.48994 -0.81722 0.47341 1.36711 2.65775 -2.64063 -1.34999 1.47821 2.65700 -0.71733 0.46146 -2.96423 -1.78544 2.25784 -0.92677 -2.32041 0.13957 2.38512 -0.06995 -2.41801 0.02643 2.45512 0.01415 -0.03037 2.59666 -2.65265 -0.02562 -2.76285 -0.66253 1.42771 -1.55405 0.54627 2.63651 1.06303 -3.11984 -1.02960 -0.02186 2.61142 -2.65630 -0.02302 -2.77767 -0.67992 1.41230 -1.56506 0.53268 2.62490 1.06398 -3.12146 -1.02924 3.08126 -0.06213 -0.01732 3.12247 -3.08998 0.06179 0.00635 -3.12507 0.01469 -3.13408 -3.12516 0.00926 3.13838 -0.00974 -0.00503 3.13003 0.00764 -3.14057 3.13894 -0.00928 -0.00145 3.13970 -3.13561 0.00554 -0.00564 3.13707 3.12859 -0.01189 -0.00999 3.13205 3.13832 -0.00282 -0.00300 3.13872 -3.13789 0.00383 -0.00232 -3.14141 3.13814 -0.00095 0.00677 -3.13731 -3.13495 0.00416 -0.00007 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 -0.00023 0.00003 0.00011 0.00016 -0.00007 0.00012 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00009 0.00001 -0.00011 0.00025 -0.00008 -0.00024 -0.00008 -0.00003 -0.00007 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0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00009 0.00005 0.00012 0.00045 0.00032 0.00045 0.00031 0.00040 0.00027 0.00017 0.00016 0.00017 0.00016 0.00022 0.00021 -0.00009 -0.00021 -0.00008 -0.00016 0.00000 0.00018 -0.00008 -0.00002 -0.00005 0.00006 -0.00009 0.00012 -0.00016 0.00005 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00008 -0.00007 -0.00007 -0.00010 0.00003 -0.00004 0.00009 -0.00007 -0.00007 -0.00009 -0.00008 -0.00007 -0.00009 -0.00013 -0.00013 -0.00014 -0.00009 -0.00003 0.00003 0.00009 0.00007 0.00007 -0.00005 -0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00005 0.00004 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00036 0.00004 0.00016 0.00014 -0.00006 0.00016 0.00008 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00005 -0.00003 -0.00006 0.00027 -0.00018 -0.00035 -0.00008 -0.00005 -0.00011 -0.00003 -0.00002 0.00000 0.00009 0.00005 -0.00003 0.00006 -0.00005 -0.00001 -0.00007 -0.00003 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00006 0.00013 0.00009 0.00120 0.00088 0.00123 0.00091 0.00117 0.00085 -0.00019 -0.00025 -0.00016 -0.00022 -0.00015 -0.00021 0.00044 0.00042 -0.00038 -0.00041 0.00002 0.00018 0.00001 0.00002 0.00003 0.00010 0.00004 0.00015 -0.00013 -0.00001 -0.00050 -0.00050 -0.00051 -0.00056 -0.00056 -0.00057 -0.00042 -0.00041 -0.00043 -0.00004 -0.00006 -0.00002 -0.00005 -0.00024 -0.00022 -0.00023 -0.00022 -0.00020 -0.00021 -0.00025 -0.00022 -0.00023 -0.00004 -0.00005 -0.00002 -0.00003 0.00002 -0.00004 0.00000 -0.00006 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00007 0.00005 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00003 3.36597 3.01882 3.29574 3.36360 2.67915 2.86336 2.85413 2.89731 2.88431 2.88004 2.86241 2.07715 2.86322 2.86195 2.07790 2.06923 2.07005 2.06823 2.07339 2.08959 2.08487 2.08688 2.08986 2.08542 2.08710 2.71962 2.64180 2.73958 2.70739 2.70105 2.06718 2.71067 2.71202 2.63910 2.06988 2.64040 2.06718 2.07126 2.63926 2.07242 2.70542 2.07040 2.07052 1.99847 1.78569 1.76322 2.01858 2.06481 1.79287 2.14880 2.14140 2.15590 2.04401 2.04030 2.02943 2.01656 2.13992 2.00430 2.02347 2.01435 2.01796 2.14331 2.00478 2.02510 1.98367 2.05589 2.08702 2.05597 2.02589 1.97466 2.05332 2.09045 2.05450 2.02674 1.92515 1.93102 1.93088 1.89761 1.89154 1.88655 1.92500 1.93078 1.93151 1.89577 1.89174 1.88793 2.03307 2.12483 2.12445 2.06080 2.13714 2.08524 2.08320 2.09001 2.10993 2.08506 2.06924 2.12887 2.11074 2.07356 2.09887 2.10223 2.06714 2.11380 2.10197 2.07749 2.10372 2.11072 2.07119 2.10127 2.10091 2.09551 2.08677 2.09799 2.09736 2.08783 0.74931 2.94686 -1.48985 -0.81602 0.47429 1.36835 2.65866 -2.63945 -1.34914 1.47802 2.65675 -0.71749 0.46124 -2.96438 -1.78565 2.25828 -0.92635 -2.32079 0.13916 2.38514 -0.06977 -2.41800 0.02645 2.45516 0.01424 -0.03034 2.59681 -2.65278 -0.02564 -2.76334 -0.66303 1.42720 -1.55460 0.54571 2.63594 1.06261 -3.12026 -1.03003 -0.02190 2.61136 -2.65633 -0.02307 -2.77791 -0.68013 1.41207 -1.56529 0.53248 2.62469 1.06373 -3.12168 -1.02948 3.08122 -0.06218 -0.01735 3.12244 -3.08995 0.06175 0.00635 -3.12513 0.01473 -3.13407 -3.12511 0.00928 3.13838 -0.00977 -0.00504 3.13000 0.00765 -3.14058 3.13901 -0.00922 -0.00148 3.13970 -3.13561 0.00556 -0.00564 3.13706 3.12856 -0.01192 -0.00999 3.13203 3.13834 -0.00283 -0.00301 3.13870 -3.13787 0.00384 -0.00232 -3.14143 3.13814 -0.00096 0.00678 -3.13728 -3.13492 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000007 0.004428 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.476877e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 4 5 12 6 8 7 9 8 10 22 9 11 23 24 25 26 27 28 29 30 31 32 33 13 14 15 17 16 34 18 19 18 36 20 35 37 21 38 21 39 40 1.7814 1.5975 1.7439 1.7799 1.4178 1.5151 1.5103 1.5332 1.5263 1.5241 1.5147 1.0992 1.5152 1.5145 1.0996 1.095 1.0954 1.0945 1.0972 1.1058 1.1033 1.1043 1.1059 1.1036 1.1044 1.4392 1.398 1.4497 1.4327 1.4293 1.0939 1.4344 1.4351 1.3965 1.0953 1.3972 1.0939 1.0961 1.3966 1.0967 1.4317 1.0956 1.0957 -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 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 2 2 2 3 3 4 1 1 1 1 1 4 4 8 8 10 5 5 9 9 11 4 4 6 6 24 5 5 7 7 26 6 6 6 28 28 29 7 7 7 31 31 32 2 2 13 12 12 15 12 12 16 13 13 18 14 14 18 13 13 20 15 15 16 15 15 21 17 17 21 19 19 20 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 3 4 5 4 5 5 12 6 8 7 9 10 22 10 22 22 11 23 11 23 23 24 25 24 25 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 14 14 15 17 17 16 34 34 18 19 19 18 36 36 20 35 35 16 37 37 21 38 38 21 39 39 20 40 40 114.5053 102.3102 101.0235 115.6536 118.3066 102.7272 123.1012 122.7035 123.5441 117.1176 116.9035 116.2838 115.542 122.6096 114.8378 115.9311 115.4109 115.6219 122.7994 114.8679 116.0302 113.6599 117.7959 119.574 117.7979 116.0757 113.1402 117.6452 119.7727 117.7133 116.1263 110.3023 110.6391 110.6311 108.7253 108.377 108.0923 110.2927 110.6242 110.6688 108.6203 108.3896 108.1709 116.4872 121.7445 121.7209 118.0762 122.448 119.4757 119.3593 119.7512 120.8869 119.4651 118.5591 121.9745 120.9362 118.8043 120.2585 120.4482 118.4373 121.1134 120.4337 119.0306 120.5356 120.935 118.6703 120.3946 120.3734 120.0645 119.5621 120.206 120.1707 119.6231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 10 10 22 22 4 4 4 8 8 8 22 22 22 11 11 23 23 5 5 5 9 9 9 23 23 23 2 2 14 14 2 2 13 13 12 12 17 17 12 12 15 15 12 12 34 34 13 13 19 19 13 13 18 18 14 14 36 36 13 13 35 35 15 15 38 38 17 17 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 12 12 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 12 12 12 6 8 6 8 6 8 7 9 7 9 7 9 13 14 10 22 24 25 11 23 26 27 24 25 24 25 28 29 30 28 29 30 28 29 30 26 27 26 27 31 32 33 31 32 33 31 32 33 15 17 15 17 16 34 16 34 18 19 18 19 20 35 20 35 18 36 18 36 16 37 16 37 21 38 21 38 15 37 15 37 21 39 21 39 20 40 20 40 19 40 19 42.9291 168.8351 -85.3671 -46.8235 27.1245 78.3299 152.2779 -151.2968 -77.3487 84.6952 152.2349 -41.0999 26.4398 -169.8378 -102.2981 129.3649 -53.0999 -132.9495 7.9967 136.6572 -4.0079 -138.5417 1.5142 140.6682 0.8105 -1.7403 148.7776 -151.9859 -1.4681 -158.2994 -37.9602 81.8016 -89.0403 31.2989 151.0607 60.907 -178.7538 -58.992 -1.2525 149.6235 -152.195 -1.319 -159.1485 -38.9564 80.9186 -89.6716 30.5205 150.3955 60.9616 -178.8463 -58.9713 176.5435 -3.5596 -0.9924 178.9045 -177.0426 3.5404 0.3638 -179.0531 0.8419 -179.5693 -179.0582 0.5306 179.816 -0.5579 -0.2884 179.3376 0.4379 -179.9416 179.848 -0.5315 -0.0832 179.8915 -179.6574 0.3173 -0.3229 179.7409 179.255 -0.6812 -0.5723 179.4534 179.8127 -0.1616 -0.172 179.8353 -179.7879 0.2194 -0.1327 -179.9897 179.8024 -0.0546 0.3878 -179.7543 -179.6194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.1571609999998 AuxInfo=1/0/N:10,11,21,20,16,19,18,17,14,8,9,6,7,15,13,12,4,5,3,2,1/E:(1,2)(10,11)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,21.4/rA:40P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s2;s12;s12;s13;s14;s13;s15s16;s15;s17;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s17;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.691282 0.000000 1.480736 2.655705 0.000000 1.736899 2.643021 2.743409 0.000000 1.750573 2.662698 2.759664 2.766239 0.000000 2.831462 3.006250 3.667731 1.503040 4.088143 0.000000 2.806799 3.700062 3.175635 4.106875 1.504616 5.466198 0.000000 2.827947 3.023508 4.091107 1.494356 3.418665 1.523177 4.912117 0.000000 2.814925 4.091520 3.391810 3.491012 1.495776 4.972704 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10.828108 11.048313 10.678385 6.649429 7.012247 5.280589 6.005750 5.031292 4.832471 2.503313 0.000000 6.195675 4.888472 7.458584 6.803914 5.670991 7.230903 5.808480 6.235312 6.896597 8.697842 5.082613 4.678077 3.450683 5.912604 3.950211 6.196847 2.164820 5.384407 3.438072 1.095610 2.190368 6.974238 6.173916 6.755985 5.205691 7.170813 7.799518 9.008174 9.034514 9.356398 5.846201 5.049463 4.145306 6.831312 2.511398 7.275734 6.003856 4.348038 0.000000 7.613692 6.171118 8.537259 8.584063 7.233333 8.983931 6.950161 8.253120 8.309670 10.489143 6.158538 5.381412 3.942765 6.207293 3.457489 5.898129 3.440575 4.671911 2.165464 2.191082 1.095672 8.512097 6.985928 8.940125 7.240702 8.739616 9.105197 10.816843 10.969393 10.983294 6.615044 6.467194 5.064219 7.281271 4.354010 6.828223 4.834354 2.502164 2.513775 0.000000 0.4234346 0.1912576 0.1797701 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= 250 250 250 251 251 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12617 LenP2D= 39250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.18D-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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1220.40982590182 -1220.25026103862 0.159564863195 -1220.66167593145 -0.411414892826 -1220.83978534547 -0.178109414026 -1220.93406215583 -0.094276810351 -1220.94429708455 -0.010234928726 -1220.94613125338 -0.001834168833 -1220.94651658218 -0.000385328798 -1220.94654259267 -0.000026010487 -1220.94653618821 0.000006404454 -1220.94653209247 0.000004095743 -1220.94653749337 -0.000005400899 -1220.94653740993 0.000000083440 -1220.94653755528 -0.000000145348 -1220.94653756312 -0.000000007838 -1220.94653756326 -0.000000000141 -1220.94653756333 -0.000000000071 -1220.94653756330 0.000000000026 -1220.94653756 18 1.216682185466e+03 -6.619297382805e+03 2.302246956265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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. 2.44363912e-01 -2.91511903e-01 -8.78168654e-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 15 8 8 7 7 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 -0.011772250 -0.006061313 -0.101694327 0.004361473 0.015411610 -0.011935196 -0.017993438 -0.007174504 0.120768480 0.001544079 -0.005814631 0.001613469 -0.002257808 0.004307709 -0.005102599 -0.003865074 0.006860494 -0.004936037 0.001084997 -0.011163180 0.002969651 -0.003218970 0.002296995 -0.012215647 -0.003418604 -0.013207163 -0.002204027 -0.008733075 -0.001247526 0.003119617 0.008054699 0.000881892 -0.004959065 0.018028079 0.004485600 -0.011558072 -0.011714845 0.002305633 -0.000083335 0.002046666 0.003874054 0.011809494 0.014470087 -0.000264840 0.007581231 -0.010452913 0.005269502 0.012277990 -0.017344348 0.006914212 0.003436483 0.013260706 -0.005175842 -0.008121638 0.001178720 0.005520382 0.014125713 0.010440777 -0.004437756 -0.008415786 0.003122810 -0.006840078 -0.015327417 0.003171412 -0.008861034 -0.002207662 -0.007307332 0.005131742 -0.005226289 -0.004332413 0.000946250 0.002599063 0.005554655 0.001099290 0.007164358 0.004647037 0.000259073 -0.001492929 0.000158232 0.006569097 0.006723768 0.000038325 0.005333502 -0.003071951 0.000977284 -0.003161728 -0.002100624 0.000311213 0.002019380 0.003723647 0.000159196 -0.005255270 0.003574349 -0.002955076 0.000215209 -0.002760356 0.001784119 0.000777479 0.001923358 -0.002749370 0.000553593 -0.001625245 -0.000291633 -0.000686609 -0.000109834 0.001376530 0.000967935 0.003172044 0.004805746 0.000375317 0.002416295 0.005025160 0.000020543 0.002259063 -0.001400980 -0.001716497 -0.004648725 0.004206126 -0.001328521 -0.001461312 0.120768480 0.015836455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.97447108174 -1220.97447903049 -0.000007948748 -1220.97447712831 0.000001902180 -1220.97447923512 -0.000002106813 -1220.97447929498 -0.000000059863 -1220.97447929967 -0.000000004683 -1220.97447930046 -0.000000000797 -1220.97447930051 -0.000000000049 -1220.97447930047 0.000000000045 -1220.97447930 9 1.215535801168e+03 -6.510806618588e+03 2.248746804037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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. (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 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 -76.491005 -18.793596 -18.739041 -14.025972 -14.023828 -9.967470 -9.956582 -9.951921 -9.944187 -9.940167 -9.919372 -9.918741 -9.908659 -9.908500 -9.907699 -9.907594 -9.905287 -9.904499 -9.903179 -9.896163 -9.893255 -6.461491 -4.678686 -4.677245 -4.676659 -0.960742 -0.905005 -0.889372 -0.866918 -0.793008 -0.745201 -0.704307 -0.688207 -0.673752 -0.669369 -0.651750 -0.636824 -0.597390 -0.568959 -0.558028 -0.549509 -0.540900 -0.530422 -0.508799 -0.484228 -0.477329 -0.464415 -0.446832 -0.433396 -0.425614 -0.413477 -0.400364 -0.388210 -0.384116 -0.379801 -0.376369 -0.375402 -0.374232 -0.363397 -0.358993 -0.354891 -0.340119 -0.335950 -0.332193 -0.326227 -0.316333 -0.307844 -0.307033 -0.300835 -0.298868 -0.287470 -0.285512 -0.274912 -0.251995 -0.241952 -0.236179 -0.223797 -0.222923 -0.213839 -0.188769 -0.071117 -0.044310 -0.038080 -0.006074 0.004064 0.027216 0.039430 0.049549 0.051183 0.064037 0.087691 0.094381 0.097083 0.104812 0.108638 0.109843 0.113857 0.122313 0.123353 0.130063 0.131018 0.134278 0.137101 0.149577 0.151500 0.153302 0.157680 0.163300 0.171014 0.171811 0.173500 0.176454 0.193791 0.195839 0.205176 0.208495 0.222419 0.230596 0.233097 0.238582 0.244652 0.249543 0.256343 0.257588 0.264766 0.269436 0.270922 0.276974 0.284235 0.293413 0.299537 0.309999 0.315806 0.321137 0.329400 0.335112 0.337973 0.340122 0.345971 0.351862 0.357765 0.358659 0.366203 0.370392 0.378620 0.381111 0.384383 0.390875 0.394152 0.397612 0.401232 0.410459 0.412342 0.419864 0.424722 0.429348 0.439952 0.441234 0.445922 0.457347 0.461671 0.468147 0.480110 0.494529 0.506824 0.522263 0.549844 0.550564 0.562876 0.565434 0.578171 0.589342 0.603180 0.616195 0.632175 0.635127 0.643869 0.648379 0.681263 0.706702 0.713287 0.720478 0.743394 0.763160 0.777807 0.780537 0.797131 0.808578 0.818762 0.840679 0.856708 0.871825 0.887702 0.909800 0.912682 0.933014 0.944746 0.946930 0.967253 0.978943 0.986933 0.991716 1.001968 1.010027 1.021911 1.052587 1.058405 1.079065 1.083714 1.092611 1.101157 1.130040 1.141385 1.152799 1.170754 1.186601 1.189159 1.200463 1.229289 1.235393 1.259394 1.283378 1.309826 1.314743 1.332805 1.388326 1.412526 1.451321 1.488543 1.600311 1.762353 4.708841 4.734528 4.784291 6.291884 22.257969 22.423534 22.438790 22.473913 22.563248 22.570657 22.575913 22.584318 22.609980 22.631859 22.636681 22.660768 22.694024 22.721480 22.763095 22.791116 31.471606 31.498758 41.516652 41.559928 166.661606 106.132958 29.116748 29.118731 22.046332 22.046676 15.956061 15.958757 15.958384 15.957239 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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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 P O O N N 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 1.218493 -0.556000 -0.593166 -0.449641 -0.444837 -0.042361 -0.012614 -0.417796 -0.452441 -0.692892 -0.708359 0.235700 0.158725 -0.363154 0.423766 -0.221307 -0.363604 -0.462701 -0.423962 -0.243404 -0.239553 0.271389 0.274974 0.242474 0.263451 0.248819 0.270985 0.214205 0.229442 0.236325 0.215739 0.225298 0.248328 0.286299 0.261394 0.229150 0.238547 0.238125 0.228978 0.227182 0.00000 3.15255501e-01 -2.82395111e-01 -8.27498770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8013 -0.7178 -2.1033 2.3624 -121.4622 -122.8351 -128.4115 -5.0224 10.0974 -0.1694 2.7741 1.4011 -4.1752 -5.0224 10.0974 -0.1694 166.9138 16.9127 -64.7554 1.8428 38.7999 -46.5104 72.2048 23.6532 -7.5254 16.6035 -5534.3831 -1915.9049 -1454.7747 -59.3636 43.5882 53.9828 -15.4269 1.1259 56.6120 -1266.5578 -1195.4120 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AuxInfo=1/0/N:10,11,21,20,16,19,18,17,14,8,9,6,7,15,13,12,4,5,3,2,1/E:(1,2)(10,11)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,21.4/rA:40P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s2;s12;s12;s13;s14;s13;s15s16;s15;s17;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s17;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243536 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.1571609999998 0 1 AuxInfo=1/0/N:10,11,21,20,16,19,18,17,14,8,9,6,7,15,13,12,4,5,3,2,1/E:(1,2)(10,11)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,21.4/rA:40P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s2;s12;s12;s13;s14;s13;s15s16;s15;s17;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s17;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1252.inp" -scrdir="/scratch/" chk=000243536-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 000243536 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 31 16 16 14 14 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 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000033 0.034435 0.009565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.5494724102 256 592 256 80 80 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 40 40 40 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 0 283.1571609999998 AuxInfo=1/0/N:10,11,21,20,16,19,18,17,14,8,9,6,7,15,13,12,4,5,3,2,1/E:(1,2)(10,11)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,21.4/rA:40P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s2;s12;s12;s13;s14;s13;s15s16;s15;s17;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s17;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.781387 0.000000 1.597468 2.843574 0.000000 1.743944 2.745794 2.829388 0.000000 1.779868 2.748416 2.901093 2.752626 0.000000 2.862206 3.205533 3.680473 1.515136 4.153651 0.000000 2.829522 3.525185 3.379462 4.185938 1.533157 5.545516 0.000000 2.869353 3.076596 4.190558 1.510298 3.530723 1.524056 5.023319 0.000000 2.820658 4.126059 3.289773 3.725881 1.526326 5.221370 1.515157 4.735799 0.000000 4.061910 4.671079 4.537592 2.573440 5.320588 1.514729 6.719899 2.665584 6.142115 0.000000 4.073740 4.318555 4.824970 5.287330 2.576230 6.594619 1.514486 5.813014 2.659966 7.858912 0.000000 2.818154 1.417775 3.369349 4.105419 3.537551 4.517807 3.748239 4.481274 4.736338 5.940217 4.349599 0.000000 3.939607 2.429270 4.698888 5.115240 4.159705 5.537139 4.172406 5.195239 5.388249 7.025612 4.264006 1.439174 0.000000 3.358955 2.459669 3.226344 4.773356 4.329927 5.108170 4.310019 5.418396 5.249532 6.366281 5.099651 1.397964 2.478142 0.000000 5.173090 3.751018 5.652260 6.475492 5.372219 6.859627 5.070850 6.622550 6.427524 8.317369 5.006851 2.477250 1.449709 2.857995 0.000000 4.729144 3.754708 4.493685 6.192214 5.482464 6.505590 5.162491 6.780842 6.290066 7.757702 5.710854 2.440633 2.855536 1.429349 2.457111 0.000000 4.290558 2.841860 5.418100 5.146005 4.140743 5.595498 4.349485 4.889712 5.474155 7.108382 4.123669 2.517219 1.432695 3.796212 2.489630 4.287949 0.000000 5.475672 4.248925 5.546540 6.910901 5.922579 7.253221 5.497172 7.288669 6.810303 8.615506 5.678386 2.832776 2.490995 2.458809 1.434435 1.396543 3.796242 0.000000 6.363565 4.908533 6.985741 7.577233 6.313023 7.965307 5.939472 7.546460 7.357845 9.454703 5.528210 3.783682 2.480029 4.292880 1.435141 3.779450 2.840818 2.509478 0.000000 5.651112 4.238562 6.769804 6.467138 5.295130 6.896203 5.322977 6.082675 6.528584 8.399149 4.740183 3.786398 2.456372 4.934435 2.854681 5.125596 1.397238 4.288849 2.451970 0.000000 6.563887 5.103537 7.460135 7.577951 6.285773 7.984596 6.051083 7.324811 7.405711 9.493663 5.416661 4.285747 2.847163 5.136604 2.463936 4.920963 2.454546 3.783476 1.396637 1.431652 0.000000 2.974430 2.816606 3.641382 2.222614 4.478966 1.099186 5.722054 2.222231 5.656632 2.226828 6.750017 3.945214 4.996581 4.429407 6.222106 5.767449 5.223579 6.528538 7.363962 6.528446 7.496294 0.000000 2.881760 3.475672 2.967804 4.497059 2.240005 5.738389 1.099572 5.476286 2.214943 6.907100 2.228077 3.387796 3.965930 3.616008 4.667777 4.355917 4.498472 4.826822 5.675638 5.514945 6.040477 5.751678 0.000000 3.704976 4.100226 5.005955 2.192565 4.040127 2.273553 5.565948 1.094992 5.071350 2.899104 6.267091 5.502035 6.127173 6.473418 7.571134 7.834221 5.662365 8.305539 8.414429 6.753399 8.070689 3.156102 6.160578 0.000000 3.024988 2.627535 4.484489 2.241415 3.531624 2.253852 4.904521 1.095424 4.932915 3.579264 5.484179 3.928094 4.405804 5.042156 5.834587 6.309896 3.945787 6.639317 6.648433 5.077817 6.341451 2.496917 5.354757 1.858346 0.000000 3.691992 4.943743 4.308582 4.259366 2.200102 5.771078 2.267245 5.085939 1.094456 6.605567 2.897182 5.634929 6.144575 6.267076 7.213343 7.294520 6.017702 7.717106 8.018408 6.955660 7.910634 6.339860 3.151171 5.203302 5.312708 0.000000 2.906712 4.457772 2.849150 3.806320 2.255567 5.245883 2.246273 5.060010 1.097193 5.989825 3.577183 5.049336 5.916867 5.304920 6.899889 6.364574 6.204973 7.078825 7.957997 7.344692 8.154745 5.676554 2.488046 5.431206 5.415997 1.859904 0.000000 4.962222 5.283088 5.497220 3.484313 6.225997 2.163198 7.648297 3.174271 7.151906 1.105762 8.711934 6.512885 7.512509 6.969819 8.783140 8.314181 7.531431 9.117071 9.863688 8.758662 9.856457 2.591464 7.840095 3.318132 3.935422 7.594230 7.057819 0.000000 4.351558 5.214389 4.903222 2.707031 5.318811 2.165573 6.759901 2.806114 5.973606 1.103269 7.870567 6.557412 7.596249 7.065963 8.944799 8.485572 7.558992 9.314870 10.044101 8.823556 9.995256 3.125482 7.078642 2.652780 3.860646 6.274047 5.830170 1.795327 0.000000 4.210162 4.961996 4.279684 3.023680 5.637610 2.166274 6.910326 3.530602 6.308763 1.104331 8.178827 6.103549 7.327059 6.288494 8.529332 7.648183 7.608352 8.646307 9.762130 8.951106 9.948766 2.584289 6.949884 3.884555 4.404704 6.872354 5.972252 1.792267 1.787031 0.000000 4.946380 5.273862 5.454909 6.239874 3.494440 7.584722 2.162971 6.866498 3.174059 8.805917 1.105904 5.146396 5.030580 5.707980 5.542387 6.140939 5.008639 6.074182 5.981387 5.484738 5.959626 7.733221 2.593133 7.305204 6.576776 3.322326 3.940707 9.699053 8.794817 9.055262 0.000000 4.402887 4.715395 5.375179 5.297916 2.705403 6.627200 2.165391 5.643652 2.800435 7.842683 1.103559 4.993096 4.853448 5.907343 5.735102 6.624603 4.408795 6.557965 6.146229 4.938528 5.802565 6.919619 3.126541 5.919933 5.333933 2.649284 3.858182 8.666098 7.733133 8.279751 1.794498 0.000000 4.236895 4.012427 5.070672 5.505244 3.016412 6.650738 2.166624 5.863844 3.522001 8.026414 1.104447 3.806733 3.418848 4.652846 4.062620 5.120256 3.231537 4.876380 4.462495 3.722390 4.319908 6.654068 2.586225 6.421519 5.346626 3.879946 4.398465 8.793320 8.161336 8.381878 1.792619 1.788248 0.000000 3.106024 2.699708 2.541192 4.443773 4.375268 4.730971 4.483439 5.301611 5.151563 5.820410 5.532947 2.160706 3.464389 1.093903 3.951877 2.201128 4.675590 3.450076 5.386713 5.903835 6.202762 4.078818 3.742562 6.347615 5.140738 6.214922 4.993922 6.478485 6.535453 5.581479 6.126286 6.316927 5.280044 0.000000 3.754552 2.478151 5.100228 4.333314 3.551077 4.811920 4.100241 3.929405 4.983182 6.305849 4.001401 2.737471 2.177582 4.130155 3.472536 4.915280 1.093905 4.665316 3.934637 2.174512 3.454407 4.597159 4.449394 4.626855 2.970168 5.439000 5.751653 6.731933 6.670112 6.902690 5.018029 4.077022 3.323329 4.824101 0.000000 5.400486 4.634350 4.861023 6.866402 6.255602 7.136439 5.865770 7.577128 6.910684 8.271238 6.511402 3.424538 3.950747 2.179788 3.452697 1.095334 5.383206 2.166035 4.671679 6.197377 5.900436 6.372625 4.943866 8.639387 7.199409 7.954556 6.837027 8.835955 9.030040 8.025391 6.835571 7.477746 6.006306 2.518754 5.991589 0.000000 6.544394 5.344742 6.526625 8.001782 6.938230 8.328349 6.388947 8.379094 7.745537 9.673896 6.461253 3.928831 3.479972 3.454802 2.187441 2.169588 4.673449 1.096064 2.738583 4.926342 4.129294 7.574842 5.675732 9.394733 7.711208 8.640852 7.998885 10.156224 10.392241 9.672748 6.729206 7.372232 5.631404 4.359995 5.620724 2.505369 0.000000 7.301971 5.880510 7.784322 8.582234 7.274955 8.952643 6.774694 8.602892 8.232226 10.425277 6.332949 4.658305 3.470321 4.927016 2.184611 4.122668 3.937490 2.732800 1.096675 3.450338 2.168683 8.302146 6.413700 9.490326 7.717865 8.912893 8.786822 10.828109 11.048314 10.678385 6.649429 7.012247 5.280590 6.005750 5.031293 4.832471 2.503313 0.000000 6.195675 4.888472 7.458584 6.803913 5.670990 7.230902 5.808479 6.235311 6.896597 8.697842 5.082613 4.678077 3.450683 5.912604 3.950211 6.196847 2.164820 5.384407 3.438072 1.095611 2.190368 6.974238 6.173916 6.755984 5.205690 7.170812 7.799517 9.008174 9.034514 9.356398 5.846200 5.049463 4.145306 6.831311 2.511398 7.275734 6.003856 4.348038 0.000000 7.613692 6.171119 8.537260 8.584063 7.233333 8.983932 6.950162 8.253121 8.309670 10.489144 6.158539 5.381412 3.942765 6.207294 3.457489 5.898129 3.440575 4.671911 2.165465 2.191082 1.095672 8.512098 6.985929 8.940126 7.240703 8.739617 9.105198 10.816844 10.969393 10.983295 6.615044 6.467195 5.064220 7.281271 4.354011 6.828224 4.834354 2.502164 2.513775 0.000000 C16H19N2O2P 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 0 283.1571609999998 AuxInfo=1/0/N:10,11,21,20,16,19,18,17,14,8,9,6,7,15,13,12,4,5,3,2,1/E:(1,2)(10,11)(12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1,21.4/rA:40P4OO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s2;s12;s12;s13;s14;s13;s15s16;s15;s17;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s17;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234346 0.1912576 0.1797701 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= 14196 NPrTT= 71373 LenC2= 12617 LenP2D= 39250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.18D-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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1220.44178034116 -1220.04529702186 0.396483319296 -1220.56041095877 -0.515113936911 -1220.88897264100 -0.328561682223 -1220.95443304934 -0.065460408341 -1220.97114460318 -0.016711553844 -1220.97368505289 -0.002540449712 -1220.97422473410 -0.000539681210 -1220.97432027308 -0.000095538977 -1220.97433316221 -0.000012889126 -1220.97434031604 -0.000007153834 -1220.97450344779 -0.000163131751 -1220.97450339476 0.000000053028 -1220.97450367765 -0.000000282882 -1220.97450391476 -0.000000237116 -1220.97450396065 -0.000000045883 -1220.97450396262 -0.000000001972 -1220.97450396273 -0.000000000108 -1220.97450396278 -0.000000000051 -1220.97450396282 -0.000000000039 -1220.97450396 20 1.215535668054e+03 -6.510806314116e+03 2.248746669689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588877. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.09D+02 1.29D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.41D+02 2.25D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.65D-01 6.03D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.05D-04 1.14D-03. 85 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.03D-08 1.81D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.51D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.70D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 575 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.490 -9.678 165.644 6.921 -19.182 220.766 471.873 -13.905 260.172 27.002 -64.171 504.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4077.800S 2018-01-20T18:48:03.000+01:00 -76.49100 -18.79361 -18.73904 -14.02598 -14.02383 -9.96748 -9.95658 -9.95192 -9.94419 -9.94017 -9.91937 -9.91874 -9.90866 -9.90850 -9.90770 -9.90759 -9.90528 -9.90450 -9.90318 -9.89617 -9.89325 -6.46149 -4.67868 -4.67724 -4.67666 -0.96074 -0.90501 -0.88937 -0.86692 -0.79301 -0.74520 -0.70431 -0.68821 -0.67375 -0.66937 -0.65175 -0.63682 -0.59739 -0.56896 -0.55803 -0.54951 -0.54090 -0.53042 -0.50880 -0.48423 -0.47733 -0.46442 -0.44683 -0.43340 -0.42562 -0.41348 -0.40036 -0.38821 -0.38412 -0.37980 -0.37637 -0.37540 -0.37423 -0.36340 -0.35899 -0.35489 -0.34012 -0.33595 -0.33219 -0.32623 -0.31633 -0.30784 -0.30703 -0.30084 -0.29887 -0.28747 -0.28551 -0.27491 -0.25199 -0.24195 -0.23618 -0.22380 -0.22292 -0.21384 -0.18877 -0.07111 -0.04432 -0.03808 -0.00607 0.00406 0.02722 0.03943 0.04955 0.05118 0.06404 0.08769 0.09438 0.09708 0.10481 0.10864 0.10985 0.11386 0.12232 0.12335 0.13007 0.13102 0.13428 0.13710 0.14958 0.15150 0.15330 0.15768 0.16330 0.17101 0.17181 0.17350 0.17645 0.19379 0.19583 0.20518 0.20850 0.22243 0.23059 0.23309 0.23858 0.24465 0.24956 0.25633 0.25759 0.26476 0.26943 0.27092 0.27697 0.28425 0.29342 0.29952 0.31000 0.31581 0.32114 0.32938 0.33512 0.33796 0.34012 0.34596 0.35185 0.35774 0.35865 0.36619 0.37039 0.37863 0.38111 0.38439 0.39088 0.39414 0.39760 0.40121 0.41044 0.41235 0.41986 0.42472 0.42936 0.43996 0.44123 0.44592 0.45735 0.46167 0.46814 0.48009 0.49452 0.50682 0.52225 0.54984 0.55058 0.56286 0.56542 0.57817 0.58934 0.60317 0.61618 0.63217 0.63513 0.64386 0.64838 0.68127 0.70670 0.71330 0.72047 0.74338 0.76314 0.77781 0.78056 0.79712 0.80859 0.81876 0.84066 0.85673 0.87182 0.88770 0.90981 0.91267 0.93302 0.94474 0.94694 0.96727 0.97896 0.98694 0.99172 1.00196 1.01002 1.02191 1.05259 1.05840 1.07906 1.08371 1.09261 1.10116 1.13005 1.14138 1.15281 1.17075 1.18661 1.18917 1.20047 1.22929 1.23539 1.25936 1.28337 1.30983 1.31476 1.33284 1.38833 1.41252 1.45131 1.48855 1.60033 1.76234 4.70885 4.73453 4.78429 6.29189 22.25797 22.42353 22.43879 22.47391 22.56325 22.57065 22.57591 22.58432 22.60998 22.63186 22.63668 22.66076 22.69402 22.72148 22.76309 22.79112 31.47160 31.49875 41.51666 41.55992 166.66161 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 P O O N N 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 1.218602 -0.555965 -0.593233 -0.449608 -0.444825 -0.042355 -0.012650 -0.417788 -0.452442 -0.692883 -0.708292 0.235472 0.158874 -0.363246 0.423721 -0.221306 -0.363585 -0.462679 -0.423906 -0.243420 -0.239586 0.271376 0.274991 0.242477 0.263459 0.248815 0.270968 0.214210 0.229440 0.236326 0.215720 0.225279 0.248292 0.286383 0.261363 0.229159 0.238545 0.238110 0.228988 0.227197 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 P O O N N C C C C C C C C C C C C C C C C 1.218602 -0.555965 -0.593233 -0.449608 -0.444825 0.229020 0.262342 0.088149 0.067341 -0.012907 -0.019001 0.235472 0.158874 -0.076863 0.423721 0.007853 -0.102221 -0.224134 -0.185795 -0.014432 -0.012389 0.00000 -2.93534195e-01 2.74028213e-01 -8.38247298e-01 2.70490443e+02 -9.67793710e+00 1.65643909e+02 6.92057134e+00 -1.91819475e+01 2.20765857e+02 -7.5127 -0.0018 -0.0008 0.0008 4.3116 6.8316 16.2498 22.2737 31.2634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1421 22.1831 30.9229 45.2955 62.1263 63.5240 96.2930 122.5416 146.3501 155.6724 178.1782 185.2376 188.7800 204.6332 219.4896 242.5402 259.5920 285.0422 306.0938 346.4129 384.0550 393.7314 414.2997 420.7668 428.2254 459.7999 469.6825 486.5568 508.2221 539.4860 556.0090 583.2937 624.7714 636.8134 645.4572 718.1078 730.1250 747.4727 761.1100 781.8423 785.2757 814.7725 832.2652 850.0806 869.1676 881.4291 894.7483 900.6729 909.4908 966.0246 968.3230 980.9183 991.2065 995.3899 1013.1644 1022.6867 1029.6587 1031.3022 1041.7200 1067.8988 1068.8446 1076.8511 1119.2447 1125.9999 1139.7703 1143.9353 1144.9329 1166.8707 1169.1103 1170.7875 1177.9874 1225.8968 1237.8851 1243.2424 1251.9607 1262.2633 1370.5943 1376.5053 1377.4867 1398.6065 1399.0777 1401.2405 1419.1154 1439.4641 1449.9012 1457.3475 1457.7689 1464.2969 1465.2027 1474.5944 1475.7017 1512.5473 1578.4555 1593.6782 1634.4365 2986.2440 2988.9344 3078.7307 3079.8649 3082.6952 3083.3556 3085.7037 3088.1657 3103.3708 3107.4707 3121.7746 3128.7600 3135.4165 3151.4868 3154.0780 3170.5440 3173.5408 3191.9711 3196.6675 4.6518 4.1249 3.4604 3.4695 3.9583 3.6332 4.0273 3.7799 4.3827 3.6956 4.1198 1.3512 1.8597 1.7600 3.4448 4.2702 3.9738 4.7646 5.1388 4.6378 2.8119 3.4923 3.0435 3.2150 3.5450 5.2412 3.3462 6.4813 6.7636 6.1792 5.6152 4.1329 6.9306 6.8187 4.1321 6.5335 4.7201 1.3616 3.6490 2.5380 2.9933 1.6227 3.7082 3.8120 4.9879 1.6039 1.2107 1.2842 1.4469 1.4157 2.1551 1.3719 2.2082 1.3355 3.6357 1.8985 1.6158 1.9141 2.9600 1.3946 1.4140 2.1577 1.3014 1.2924 1.4943 1.4544 1.4474 1.8134 1.1066 1.7327 1.2556 1.9288 2.1066 1.7111 1.7226 1.6984 2.2185 1.5271 1.5141 1.4532 1.4959 3.0375 4.8976 2.6663 2.4772 1.0726 1.0759 1.1522 1.1479 1.0472 1.0468 3.8632 7.4460 5.6021 6.9539 1.0359 1.0359 1.0750 1.0811 1.0973 1.0885 1.0793 1.0676 1.0974 1.0974 1.0859 1.0868 1.0899 1.0948 1.0956 1.0980 1.0965 1.1177 1.1183 0.0007 0.0012 0.0019 0.0042 0.0090 0.0086 0.0220 0.0334 0.0553 0.0528 0.0771 0.0273 0.0390 0.0434 0.0978 0.1480 0.1578 0.2281 0.2837 0.3279 0.2444 0.3190 0.3078 0.3354 0.3830 0.6529 0.4349 0.9040 1.0293 1.0596 1.0228 0.8285 1.5939 1.6292 1.0143 1.9851 1.4825 0.4482 1.2454 0.9141 1.0875 0.6347 1.5133 1.6230 2.2201 0.7342 0.5711 0.6138 0.7052 0.7784 1.1906 0.7778 1.2782 0.7796 2.1988 1.1699 1.0093 1.1995 1.8926 0.9370 0.9518 1.4742 0.9605 0.9655 1.1437 1.1213 1.1179 1.4548 0.8911 1.3994 1.0265 1.7078 1.9019 1.5582 1.5908 1.5943 2.4554 1.7048 1.6927 1.6748 1.7252 3.5139 5.8113 3.2551 3.0682 1.3422 1.3471 1.4556 1.4520 1.3415 1.3431 5.2073 10.9304 8.3831 10.9450 5.4427 5.4527 6.0034 6.0418 6.1440 6.0974 6.0547 5.9986 6.2270 6.2433 6.2352 6.2683 6.3130 6.4061 6.4217 6.5029 6.5063 6.7097 6.7331 0.1565 0.1506 2.2007 0.6513 3.5421 2.1464 2.3320 0.3180 3.4958 6.3145 3.6531 1.1685 2.6280 6.4564 1.6017 1.3520 4.2655 2.9557 11.1009 18.2829 4.3682 11.2469 6.6950 3.4756 1.6311 31.8058 1.4616 9.0447 5.1295 19.0783 30.3276 10.1428 93.7849 95.9017 30.8160 127.9405 8.4136 0.4800 3.3212 41.0069 26.7072 63.3195 152.1737 131.5716 65.9993 5.2092 9.0415 6.2712 1.1578 10.0412 45.6223 7.3679 36.9812 1.0470 66.3158 17.8006 74.1711 52.7998 104.1688 6.1799 11.5888 37.6766 6.4200 7.5225 19.7012 2.7224 6.7998 12.7524 0.2592 4.7387 26.2305 82.0556 27.8481 29.0469 36.6522 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