Gaussian 09 GINC-KIMIK2021 CBGUSER 000136156 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2634999999998 0 1 AuxInfo=1/0/N:25,24,20,21,23,22,18,19,13,12,15,14,11,10,17,16,5,9,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;;s1s6;s7;s3s7;s5s9;s4;s5s12;s7;s9;s14;s15s16;s6;s8;s18;s19s20;s16;s17;s22;s23s24;s10;s1;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31349.inp" -scrdir="/scratch/" chk=000136156.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000136156 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 4 8 27 3 4 6 5 10 12 11 13 8 18 9 10 14 19 11 15 26 28 13 29 30 16 31 17 32 17 22 23 20 33 21 34 21 35 36 24 37 25 38 25 39 40 1.3725 1.37 1.0106 1.4389 1.3988 1.4486 1.4194 1.4129 1.3963 1.4042 1.3972 1.397 1.4148 1.4069 1.4069 1.4057 1.4009 1.4038 1.4055 1.0845 1.0906 1.3925 1.0853 1.0889 1.4048 1.0901 1.4047 1.0902 1.4113 1.4049 1.4049 1.4012 1.0842 1.3944 1.0851 1.3893 1.0868 1.0866 1.395 1.0881 1.395 1.088 1.3913 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 8 3 3 4 2 2 5 1 1 2 3 3 11 2 2 8 9 9 10 1 1 6 7 7 11 3 3 7 5 5 9 4 4 13 5 5 12 7 7 16 9 9 17 14 14 17 15 15 16 6 6 20 8 8 21 18 18 21 19 19 20 16 16 24 17 17 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 27 27 4 6 6 5 10 10 2 12 12 11 13 13 8 18 18 10 14 14 6 19 19 11 15 15 7 26 26 9 28 28 13 29 29 12 30 30 16 31 31 17 32 32 17 22 22 16 23 23 20 33 33 21 34 34 21 35 35 20 36 36 24 37 37 25 38 38 25 39 39 24 40 40 111.0098 124.4587 124.5315 117.6798 136.0687 106.2515 119.0245 122.7661 118.2094 107.9422 128.5226 123.5352 119.6326 120.3094 120.058 107.5038 135.3655 117.1307 119.3607 119.227 121.4123 107.2927 129.2694 123.4379 119.2066 119.3822 121.4112 121.9072 120.301 117.7918 121.6834 119.2982 119.0183 117.9823 121.315 120.7028 121.4688 120.4216 118.1095 121.5054 119.2825 119.2121 121.4397 119.3034 119.2569 119.2247 121.503 119.2724 119.221 121.4766 119.3024 120.1953 121.7904 118.0143 117.8808 121.2887 120.8305 120.7651 119.4842 119.7506 120.5902 119.6191 119.7908 120.7321 120.5231 118.7448 120.7147 120.5273 118.758 119.9865 119.9767 120.0368 119.9918 119.9675 120.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 8 8 27 27 4 4 27 27 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 1 1 2 2 3 3 13 13 3 3 11 11 2 2 18 18 2 2 8 8 10 10 14 14 9 9 14 14 9 9 10 10 1 1 6 6 7 7 15 15 7 7 11 11 4 4 29 29 7 7 31 31 9 9 32 32 14 14 22 22 14 14 17 17 15 15 16 16 6 6 33 33 8 8 34 34 18 18 35 35 16 16 37 37 17 17 38 38 22 22 39 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 8 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 14 19 19 19 19 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 2 12 2 12 6 19 6 19 5 10 5 10 1 12 1 12 8 18 8 18 11 13 11 13 7 26 7 26 13 29 13 29 9 28 9 28 12 30 12 30 1 19 1 19 20 33 20 33 11 15 11 15 3 26 3 26 16 31 16 31 21 34 21 34 5 28 5 28 17 32 17 32 5 30 5 30 17 22 17 22 16 23 16 23 15 23 15 23 24 37 24 37 25 38 25 38 21 35 21 35 20 36 20 36 19 36 19 36 25 39 25 39 24 40 24 40 23 40 23 40 -0.0197 179.9891 179.9838 -0.0075 0.0072 -179.9837 -179.9962 0.0128 -0.0013 -179.9965 179.9934 -0.0018 -179.9804 0.0114 0.0234 -179.9848 179.9857 -0.0255 -0.0192 179.9696 179.9864 -0.0041 -0.0182 179.9913 -179.9814 -0.001 0.0234 -179.9962 179.9745 -0.0069 -0.0155 -179.9969 0.0046 -179.9894 179.9952 0.0012 0.0 -179.9986 -179.9905 0.0109 0.0077 179.9992 -179.9835 0.0081 -179.9822 0.0022 0.0058 179.9902 0.0001 179.9766 -180.0 -0.0235 -0.0144 -179.9953 179.9857 0.0048 0.0145 -179.9866 -179.9856 0.0133 179.9679 -0.0088 -0.0218 -179.9984 0.0047 179.9986 -179.9713 0.0226 0.0049 -179.9805 179.9809 -0.0046 0.0094 -179.992 179.991 -0.0105 0.0134 179.9904 -179.9855 -0.0085 0.023 -179.9665 -179.9915 0.0189 -0.0318 179.958 179.9907 -0.0196 -179.9617 0.0211 0.0153 179.9981 179.9944 -0.0017 0.0048 -179.9912 -0.0056 179.9904 -179.9905 0.0055 0.0216 -179.9938 179.9983 -0.0171 -0.0086 -179.9932 179.9954 0.0108 0.0041 179.9918 -179.979 0.0086 0.0146 -179.9957 -179.9893 0.0004 -0.0191 179.9913 179.9933 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 16290 NPrTT= 84825 LenC2= 13529 LenP2D= 43107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.08D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01677 0.01764 0.01814 0.01830 0.01914 0.01953 0.01970 0.01977 0.01991 0.01998 0.02004 0.02005 0.02007 0.02017 0.02019 0.02020 0.02021 0.02022 0.02023 0.02036 0.02056 0.02072 0.02087 0.02089 0.02090 0.02094 0.02103 0.02118 0.02144 0.02146 0.02151 0.02167 0.02167 0.02170 0.02172 0.02185 0.02199 0.12385 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16029 0.16098 0.22000 0.22014 0.22410 0.22513 0.22638 0.22937 0.23270 0.23761 0.24057 0.24351 0.24499 0.24558 0.24696 0.24922 0.25000 0.25005 0.25643 0.34296 0.34766 0.34792 0.34892 0.34960 0.35037 0.35134 0.35189 0.35223 0.35267 0.35304 0.35378 0.35418 0.35503 0.35555 0.36755 0.37270 0.38393 0.39691 0.39983 0.40482 0.40976 0.41081 0.41682 0.42671 0.43564 0.43672 0.44221 0.44459 0.44652 0.44728 0.44781 0.44878 0.45255 0.45355 0.45488 0.45766 0.45787 0.45879 0.46258 0.46600 0.46798 0.48120 0.48868 0.49896 RFO step: Lambda=-1.70539749D-06. 1 2 0.00043647 0.00000012 0.00000009 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.64529 2.64835 1.92284 2.73844 2.68852 2.75666 2.78410 2.66107 2.70290 2.66106 2.73922 2.73071 2.68558 2.77070 2.69814 2.68789 2.66446 2.69196 2.68786 2.06631 2.07425 2.62068 2.07002 2.07122 2.66951 2.07426 2.66825 2.07447 2.76983 2.72801 2.72792 2.66264 2.06607 2.66447 2.07069 2.69149 2.07021 2.07036 2.62672 2.07270 2.62633 2.07276 2.72442 2.07062 2.07047 1.90766 2.18618 2.18935 2.08123 2.34061 1.86135 2.04794 2.16913 2.06611 1.90640 2.22084 2.15594 2.08731 2.09653 2.09934 1.86454 2.36013 2.05852 2.07898 2.07245 2.13175 1.88483 2.25349 2.14486 2.06613 2.08107 2.13598 2.13509 2.09230 2.05580 2.13275 2.07668 2.07376 2.05868 2.11022 2.11429 2.12606 2.06178 2.09535 2.12674 2.07748 2.07897 2.12433 2.07735 2.08151 2.08245 2.13205 2.06869 2.07933 2.13247 2.07139 2.08598 2.11602 2.08118 2.05214 2.11992 2.11113 2.11585 2.08591 2.08142 2.10902 2.08725 2.08692 2.11208 2.07000 2.10110 2.11179 2.06970 2.10170 2.10215 2.09757 2.08347 2.10028 2.09892 2.08398 -0.00008 3.14157 3.14147 -0.00006 0.00002 -3.14155 -3.14153 0.00008 -0.00001 -3.14157 3.14152 -0.00003 -3.14153 0.00001 0.00011 -3.14154 3.14155 0.00000 -0.00009 3.14154 -3.14159 0.00001 -0.00003 3.14157 3.14159 -0.00003 0.00003 -3.14158 3.14152 -0.00004 -0.00001 -3.14157 0.00002 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14159 0.00000 0.00004 -3.14157 -3.14158 0.00000 3.14158 -0.00002 0.00003 -3.14157 0.00001 -3.14158 -3.14159 0.00001 -0.00002 3.14159 3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 3.14154 -0.00001 -0.00003 -3.14158 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14156 -0.00002 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14158 3.14159 0.00001 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00000 -0.00001 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0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 2.64503 2.64816 1.92263 2.73838 2.68765 2.75715 2.78386 2.66120 2.70310 2.66106 2.73919 2.73018 2.68556 2.76982 2.69801 2.68811 2.66464 2.69192 2.68792 2.06626 2.07423 2.62057 2.06985 2.07117 2.66947 2.07419 2.66826 2.07441 2.76900 2.72813 2.72798 2.66287 2.06590 2.66434 2.07052 2.69111 2.07005 2.07032 2.62658 2.07261 2.62620 2.07266 2.72479 2.07047 2.07032 1.90827 2.18583 2.18909 2.08115 2.34063 1.86140 2.04791 2.16946 2.06581 1.90612 2.22084 2.15623 2.08751 2.09669 2.09899 1.86468 2.36029 2.05821 2.07925 2.07245 2.13148 1.88432 2.25373 2.14514 2.06610 2.08115 2.13594 2.13506 2.09271 2.05541 2.13263 2.07709 2.07346 2.05853 2.10976 2.11489 2.12586 2.06149 2.09584 2.12663 2.07725 2.07930 2.12423 2.07716 2.08180 2.08253 2.13178 2.06887 2.07938 2.13221 2.07160 2.08610 2.11595 2.08113 2.05213 2.12015 2.11090 2.11592 2.08594 2.08132 2.10886 2.08731 2.08702 2.11189 2.06971 2.10158 2.11160 2.06942 2.10217 2.10213 2.09841 2.08264 2.10028 2.09976 2.08314 0.00006 -3.14158 3.14158 -0.00006 -0.00002 3.14157 -3.14154 0.00005 0.00000 3.14156 -3.14155 0.00001 3.14155 0.00000 -0.00008 3.14156 -3.14157 -0.00001 0.00006 -3.14157 3.14159 -0.00001 0.00002 -3.14157 -3.14158 0.00001 -0.00002 3.14157 -3.14154 0.00003 -0.00001 3.14156 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14158 -3.14159 0.00001 -0.00002 3.14157 -3.14159 0.00000 -3.14157 0.00002 -0.00001 3.14158 0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 -0.00001 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 -0.00002 3.14159 3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000413 0.000065 0.002145 0.000436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495821e-06 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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 4 8 27 3 4 6 5 10 12 11 13 8 18 9 10 14 19 11 15 26 28 13 29 30 16 31 17 32 17 22 23 20 33 21 34 21 35 36 24 37 25 38 25 39 40 1.3998 1.4014 1.0175 1.4491 1.4227 1.4588 1.4733 1.4082 1.4303 1.4082 1.4495 1.445 1.4211 1.4662 1.4278 1.4224 1.41 1.4245 1.4224 1.0934 1.0976 1.3868 1.0954 1.096 1.4126 1.0977 1.412 1.0978 1.4657 1.4436 1.4436 1.409 1.0933 1.41 1.0958 1.4243 1.0955 1.0956 1.39 1.0968 1.3898 1.0969 1.4417 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 8 3 3 4 2 2 5 1 1 2 3 3 11 2 2 8 9 9 10 1 1 6 7 7 11 3 3 7 5 5 9 4 4 13 5 5 12 7 7 16 9 9 17 14 14 17 15 15 16 6 6 20 8 8 21 18 18 21 19 19 20 16 16 24 17 17 25 22 22 25 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 8 27 27 4 6 6 5 10 10 2 12 12 11 13 13 8 18 18 10 14 14 6 19 19 11 15 15 7 26 26 9 28 28 13 29 29 12 30 30 16 31 31 17 32 32 17 22 22 16 23 23 20 33 33 21 34 34 21 35 35 20 36 36 24 37 37 25 38 38 25 39 39 24 40 40 109.3006 125.2591 125.4403 119.2454 134.1071 106.6475 117.3385 124.2823 118.3792 109.2289 127.245 123.5261 119.5943 120.1224 120.2834 106.8303 135.2253 117.9444 119.1168 118.7427 122.1405 107.9928 129.1157 122.8915 118.3807 119.2364 122.3829 122.3318 119.8798 117.7884 122.1973 118.9851 118.8175 117.9534 120.9068 121.1397 121.8141 118.1315 120.0544 121.8533 119.0308 119.1159 121.715 119.0232 119.2618 119.3156 122.1574 118.527 119.137 122.1813 118.6818 119.5178 121.2393 119.2429 117.5789 121.4625 120.9586 121.2295 119.514 119.2565 120.8378 119.5905 119.5717 121.0133 118.6025 120.3842 120.9965 118.585 120.4185 120.4441 120.1816 119.3742 120.3374 120.2591 119.4035 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 8 8 27 27 4 4 27 27 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 1 1 2 2 3 3 13 13 3 3 11 11 2 2 18 18 2 2 8 8 10 10 14 14 9 9 14 14 9 9 10 10 1 1 6 6 7 7 15 15 7 7 11 11 4 4 29 29 7 7 31 31 9 9 32 32 14 14 22 22 14 14 17 17 15 15 16 16 6 6 33 33 8 8 34 34 18 18 35 35 16 16 37 37 17 17 38 38 22 22 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 8 8 8 8 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 14 19 19 19 19 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 2 12 2 12 6 19 6 19 5 10 5 10 1 12 1 12 8 18 8 18 11 13 11 13 7 26 7 26 13 29 13 29 9 28 9 28 12 30 12 30 1 19 1 19 20 33 20 33 11 15 11 15 3 26 3 26 16 31 16 31 21 34 21 34 5 28 5 28 17 32 17 32 5 30 5 30 17 22 17 22 16 23 16 23 15 23 15 23 24 37 24 37 25 38 25 38 21 35 21 35 20 36 20 36 19 36 19 36 25 39 25 39 24 40 24 40 23 40 23 -0.0047 -180.0014 179.9931 -0.0036 0.0013 180.0024 -179.9965 0.0046 -0.0006 180.0015 -180.0039 -0.0017 180.0038 0.0006 0.0062 180.003 -180.0024 -0.0002 -0.0053 -180.0031 180.0002 0.0005 -0.0018 -180.0015 -180.0004 -0.0015 0.0018 180.0007 -180.0041 -0.0023 -0.0004 180.0014 0.0012 180.0007 180.0009 0.0004 -0.0003 -180.0006 -180.0 -0.0003 0.0026 180.0015 -179.9992 -0.0003 -180.0008 -0.0012 0.0016 180.0011 0.0005 -179.9991 -180.0 0.0003 -0.0012 -180.0001 -180.0007 0.0004 -0.0001 179.9997 179.9993 -0.0008 -180.0031 -0.0008 -0.0017 180.0005 -0.0006 179.9999 179.9991 -0.0004 -0.0003 -180.0 180.0 0.0003 0.0002 180.0005 -180.0016 -0.0013 -0.0001 -179.9998 -180.0 0.0003 0.0001 179.9995 179.9998 -0.0008 0.0002 -179.9993 -180.0001 0.0004 179.9991 -0.0006 -0.0006 179.9997 180.0001 0.0003 -0.0005 -180.0003 -0.0009 179.9991 -180.0005 -0.0005 0.0025 180.0013 180.0002 -0.0009 -0.0012 179.9999 -180.0012 0.0 0.0007 -179.9997 180.0005 0.0 0.0007 180.0006 180.0005 0.0004 -0.0008 -180.0007 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2634999999998 AuxInfo=1/0/N:25,24,20,21,23,22,18,19,13,12,15,14,11,10,17,16,5,9,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;;s1s6;s7;s3s7;s5s9;s4;s5s12;s7;s9;s14;s15s16;s6;s8;s18;s19s20;s16;s17;s22;s23s24;s10;s1;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241195 0.000000 3.585544 1.438911 0.000000 1.372461 1.398760 2.428354 0.000000 4.136691 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4.917362 7.344410 5.102609 6.937814 2.452220 8.280879 2.826952 3.742578 4.230679 7.484292 6.463292 1.404773 2.429075 0.000000 8.698462 6.530695 5.117896 7.462461 4.903344 7.481871 2.828626 8.741327 2.451168 4.235457 3.738869 7.336301 6.144629 2.429221 1.404656 1.411312 0.000000 3.548355 2.649010 3.491696 3.683187 4.866206 1.414842 4.853372 2.399222 5.909956 3.505639 5.896197 5.004600 5.464545 5.439927 7.216461 6.844698 7.632336 0.000000 2.503816 3.645515 5.045129 3.626670 6.062139 2.463960 7.119606 1.400890 7.861219 5.714075 7.390014 4.940783 6.003735 7.984913 9.258130 9.369359 9.945772 2.815626 0.000000 4.111493 3.859141 4.858253 4.638486 6.201294 2.441173 6.223083 2.756849 7.308597 4.896604 7.280858 6.024757 6.671369 6.708616 8.605058 8.107942 8.970319 1.401205 2.417888 0.000000 3.712966 4.241265 5.490331 4.616219 6.700553 2.823583 7.218880 2.394563 8.164958 5.832945 7.924254 5.998106 6.895540 7.865318 9.520137 9.270041 10.026150 2.425884 1.394433 1.389261 0.000000 9.648295 7.407880 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AuxInfo=1/0/N:25,24,20,21,23,22,18,19,13,12,15,14,11,10,17,16,5,9,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;;s1s6;s7;s3s7;s5s9;s4;s5s12;s7;s9;s14;s15s16;s6;s8;s18;s19s20;s16;s17;s22;s23s24;s10;s1;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301173 0.000000 3.661285 1.449121 0.000000 1.399828 1.422702 2.477599 0.000000 4.210765 2.496290 1.473281 2.821589 0.000000 2.302885 1.458761 2.677783 2.311101 3.926524 0.000000 6.119160 3.834928 2.484387 4.959798 2.873455 4.685061 0.000000 1.401445 2.331687 3.768508 2.284820 4.738492 1.445031 6.013364 0.000000 6.463008 4.342835 2.895785 5.142485 2.479905 5.495031 1.466191 6.663178 0.000000 4.826843 2.526216 1.408180 3.796272 2.475016 3.259676 1.427794 4.608163 2.495113 0.000000 5.618308 3.787031 2.490510 4.229648 1.408172 5.147918 2.482851 6.089149 1.424524 2.838065 0.000000 2.535519 2.513503 2.921546 1.430311 2.478671 3.691613 5.189094 3.674742 4.957624 4.327826 3.753629 0.000000 3.747442 2.866429 2.532820 2.414253 1.449534 4.287108 4.322988 4.668380 3.799634 3.801426 2.478457 1.386804 0.000000 7.321323 5.020672 3.789727 6.255624 4.295456 5.621523 1.422372 7.029960 2.485672 2.494505 3.774350 6.588831 5.744951 0.000000 7.870169 5.765158 4.317727 6.532257 3.788030 6.896823 2.491971 8.084053 1.422353 3.787801 2.494533 6.229939 4.972662 2.844881 0.000000 8.584744 6.289625 4.962176 7.437094 5.163099 6.995401 2.477804 8.384943 2.874223 3.791148 4.298126 7.589624 6.578558 1.412645 2.481410 0.000000 8.832414 6.611410 5.180814 7.559703 4.955443 7.561468 2.881793 8.861870 2.475541 4.309179 3.788196 7.432916 6.247164 2.484251 1.411977 1.465730 0.000000 3.629190 2.662888 3.476424 3.722265 4.902012 1.421147 4.860297 2.456108 5.962656 3.493897 5.934991 5.072971 5.521800 5.468090 7.281691 6.880708 7.698789 0.000000 2.538768 3.686560 5.089259 3.662705 6.135408 2.507791 7.192116 1.409972 7.964382 5.765606 7.469104 5.008367 6.065528 8.079865 9.377346 9.471093 10.069259 2.877574 0.000000 4.177285 3.873854 4.850898 4.672986 6.243227 2.445020 6.236705 2.792976 7.369274 4.892496 7.326549 6.092022 6.728350 6.741441 8.678203 8.149095 9.044853 1.409010 2.464838 0.000000 3.761160 4.272008 5.513553 4.652918 6.764217 2.847704 7.268939 2.411813 8.254924 5.862969 7.993692 6.068700 6.959292 7.936475 9.624667 9.349010 10.133893 2.468767 1.409975 1.424276 0.000000 9.821366 7.520739 6.265928 8.740913 6.581084 8.068349 3.808008 9.494333 4.317231 4.994575 5.741437 8.980992 8.007084 2.500072 3.786664 1.443600 2.500673 7.752047 10.481440 8.913836 10.203727 0.000000 10.237831 8.037960 6.599755 8.941633 6.262103 9.004923 4.324748 10.300420 3.806529 5.752378 4.994263 8.721267 7.472345 3.790059 2.499737 2.502640 1.443554 9.124211 11.512711 10.457604 11.567291 2.847980 0.000000 11.045160 8.746830 7.428717 9.903253 7.559256 9.382599 4.944337 10.795042 5.149014 6.233727 6.548421 10.015207 8.939148 3.765180 4.273124 2.466542 2.861398 9.122293 11.822038 10.299256 11.579865 1.390000 2.456436 0.000000 11.235617 8.977343 7.574331 9.994220 7.421523 9.805114 5.155727 11.163531 4.941639 6.556761 6.231397 9.899003 8.702304 4.276723 3.764365 2.864306 2.466118 9.744251 12.298682 11.010254 12.212091 2.457926 1.389792 1.441699 0.000000 4.963348 2.780358 2.170889 4.188217 3.475096 2.990780 2.165621 4.431004 3.475981 1.093444 3.931333 4.998657 4.697183 2.704672 4.654051 4.113324 4.931561 2.783051 5.393935 4.113309 5.244663 5.091665 6.347911 6.428260 6.971829 0.000000 1.017522 3.279927 4.578517 2.153917 4.938874 3.285998 7.057528 2.157116 7.296227 5.802529 6.338962 2.869428 4.222318 8.294936 8.682493 9.532262 9.709455 4.552415 2.893155 4.925107 4.262519 10.793999 11.095211 11.997316 12.136267 5.977126 0.000000 6.246924 4.659336 3.484192 4.848721 2.164669 6.076603 3.477845 6.889954 2.177499 3.935700 1.097648 4.070634 2.686906 4.658215 2.725927 4.942186 4.133291 6.958310 8.292419 8.334504 8.920959 6.359702 5.115888 6.988037 6.451067 5.028981 6.852082 0.000000 2.845525 3.498681 4.016778 2.203460 3.477114 4.508409 6.258438 4.181368 5.930135 5.423234 4.643329 1.095408 2.166633 7.666019 7.137855 8.630614 8.395041 5.924189 5.380917 6.810525 6.586744 10.035083 9.637568 11.036363 10.856196 6.078481 2.780891 4.773649 0.000000 4.673952 3.962258 3.513155 3.418431 2.191034 5.380923 4.935807 5.699321 4.110896 4.663677 2.688021 2.155695 1.096041 6.330365 5.056200 6.980358 6.423746 6.615383 7.080458 7.823387 8.025398 8.423909 7.513107 9.225541 8.818985 5.635161 5.003833 2.428687 2.502216 0.000000 7.399963 5.144785 4.130608 6.491179 4.938120 5.459346 2.177908 6.902561 3.481005 2.726040 4.656699 7.039543 6.368483 1.097651 3.942528 2.170108 3.478938 5.033563 7.805244 6.187708 7.478066 2.727816 4.669831 4.111558 4.917686 2.474661 8.405249 5.616738 8.133763 7.073230 0.000000 8.334194 6.375398 4.960780 6.952793 4.132939 7.618077 3.485558 8.706486 2.177899 4.669237 2.728735 6.429840 5.083676 3.942643 1.097763 3.477905 2.171189 8.139812 10.048655 9.546896 10.410436 4.668722 2.730205 4.916952 4.113635 5.613800 9.067693 2.498816 7.227341 4.927195 5.040291 0.000000 4.499448 3.025122 3.379007 4.313329 4.852173 2.196953 4.187462 3.463226 5.445737 2.958401 5.670145 5.537777 5.729838 4.582722 6.671347 5.987428 6.926169 1.093315 3.970467 2.164659 3.450760 6.763083 8.323458 8.144945 8.846881 2.023085 5.473200 6.745764 6.492407 6.793822 4.035279 7.608672 0.000000 2.870113 4.518744 5.959392 4.195358 6.868769 3.502616 8.171992 2.191231 8.854376 6.753178 8.244427 5.402642 6.598669 9.116551 10.275279 10.496862 11.035453 3.973334 1.095760 3.462223 2.185925 11.539692 12.476575 12.870328 13.306078 6.448072 2.831822 8.992459 5.564911 7.543927 8.878393 10.888004 5.066193 0.000000 5.271873 4.807309 5.621164 5.716447 7.063571 3.436983 6.668064 3.888355 7.919183 5.425243 8.042374 7.122028 7.673596 6.957906 9.153936 8.334134 9.364907 2.169399 3.448008 1.095506 2.180320 8.937326 10.738020 10.326569 11.161763 4.502466 6.015554 9.088484 7.876983 8.769177 6.254669 10.087497 2.482795 4.356382 0.000000 4.688240 5.365577 6.605755 5.685974 7.858992 3.943095 8.301678 3.410328 9.326212 6.909592 9.087984 7.085070 8.025104 8.898891 10.685219 10.310085 11.150799 3.452737 2.171158 2.183815 1.095588 11.097331 12.576940 12.482212 13.173937 6.232959 5.048208 10.016393 7.533484 9.081936 8.370695 11.488005 4.340929 2.514686 2.500359 0.000000 9.878395 7.602617 6.476374 8.909311 7.015985 7.954750 4.149039 9.398795 4.956651 5.113040 6.355094 9.314938 8.463962 2.730516 4.667425 2.191582 3.491091 7.450708 10.269686 8.501621 9.850047 1.096826 3.944806 2.162727 3.456772 4.972354 10.877192 7.090611 10.394957 8.993878 2.497694 5.625932 6.403811 11.350851 8.400514 10.677144 0.000000 10.598847 8.486353 7.037320 9.253496 6.476817 9.568502 4.963922 10.795827 4.148537 6.367273 5.115573 8.865508 7.547067 4.670217 2.730242 3.492398 2.191371 9.822444 12.065749 11.188737 12.228701 3.944835 1.096855 3.455934 2.162928 7.081420 11.399378 4.999084 9.704446 7.427427 5.626866 2.500276 9.091718 12.985852 11.543836 13.265544 5.041661 0.000000 11.976363 9.675241 8.398415 10.875965 8.605811 10.220264 5.921838 11.649848 6.221336 7.149908 7.628623 11.047449 10.000105 4.656324 5.368792 3.461086 3.956979 9.849967 12.615376 10.957292 12.281715 2.159660 3.439428 1.095727 2.197463 7.236340 12.944371 8.083242 12.080668 10.310130 4.819030 5.993728 8.831184 13.680569 10.890808 13.138681 2.495639 4.349837 0.000000 12.281491 10.036831 8.622238 11.020001 8.393625 10.890467 6.228392 12.240882 5.920193 7.637480 7.149723 10.862760 9.628173 5.372298 4.656455 3.959793 3.461186 10.839899 13.387052 12.104080 13.307724 3.440678 2.160232 2.197718 1.095648 8.067086 13.168283 7.261942 11.791910 9.668769 5.994082 4.822563 9.940273 14.389734 12.244916 14.268933 4.350166 2.497253 2.517081 0.000000 0.5418564 0.1084542 0.0903670 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= 271 271 271 271 271 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 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= 16290 NPrTT= 84825 LenC2= 13437 LenP2D= 42721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -976.704506725598 -976.818231594002 -0.113724868404 -976.948178757838 -0.129947163836 -976.948942541369 -0.000763783531 -977.005007838109 -0.056065296740 -977.018733213991 -0.013725375883 -977.020067000105 -0.001333786113 -977.020260131370 -0.000193131266 -977.020272676780 -0.000012545409 -977.020173954466 0.000098722313 -977.020173501771 0.000000452696 -977.020174385204 -0.000000883434 -977.020174425264 -0.000000040060 -977.020174483975 -0.000000058711 -977.020174492838 -0.000000008863 -977.020174493198 -0.000000000361 -977.020174493206 -0.000000000008 -977.020174493236 -0.000000000030 -977.020174493 18 9.736626357441e+02 -5.999455061184e+03 2.183834254090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.12625572e-01 -5.98388490e-01 8.59699050e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028552410 -0.025099473 0.000006434 -0.013710712 0.005445234 -0.000032279 0.002300259 0.045329442 -0.000033748 0.002062289 0.007565475 0.000029892 -0.029347352 -0.007351655 0.000009781 -0.030915954 0.022662547 -0.000010387 0.009628112 0.031280524 -0.000024852 0.023019189 0.002282218 0.000016077 -0.014949181 -0.030652094 0.000026847 0.015657274 -0.002725053 0.000024985 0.005171668 -0.008625255 -0.000011086 -0.012845413 -0.020992117 0.000021773 0.032471830 -0.028211214 -0.000005014 -0.000753718 0.008308760 -0.000021601 -0.006918286 -0.005712217 0.000003648 0.024524426 0.019835008 0.000005832 0.005987916 -0.031099215 -0.000004714 -0.007006409 0.003375772 -0.000012564 0.005825411 -0.005534567 -0.000023582 -0.020866158 0.008286390 -0.000019117 0.021461997 -0.001657865 0.000045018 -0.023527832 0.019237632 0.000013859 -0.030482013 0.000404905 0.000019545 0.015969627 0.030449091 -0.000016328 -0.007370788 -0.033923803 -0.000000294 0.003216096 0.005279601 -0.000001914 0.005344917 -0.004163730 -0.000001400 -0.000813142 -0.004162264 -0.000001181 0.004141073 -0.005434301 -0.000004805 -0.003985850 -0.003353361 -0.000001098 0.001520215 0.004317372 0.000000052 -0.001614108 -0.004371706 0.000001080 -0.006865669 0.001104788 0.000002059 0.006647434 -0.002931950 0.000007957 -0.001366282 0.005591626 -0.000003165 0.005244455 0.003388910 -0.000004076 0.004189064 0.004389688 -0.000010414 0.000391289 -0.006115383 0.000002531 -0.003701747 0.005277546 -0.000001286 -0.006286338 -0.001695306 0.000007537 0.045329442 0.012838422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.042469220545 -977.042499911389 -0.000030690844 -977.042491842895 0.000008068494 -977.042503889456 -0.000012046561 -977.042504563968 -0.000000674512 -977.042504612581 -0.000000048613 -977.042504629665 -0.000000017084 -977.042504631004 -0.000000001339 -977.042504631193 -0.000000000188 -977.042504631157 0.000000000036 -977.042504631 10 9.719744266676e+02 -5.944617660527e+03 2.157422256163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.047947 -9.947566 -9.945761 -9.919343 -9.917394 -9.916169 -9.915222 -9.915155 -9.914892 -9.914863 -9.911889 -9.911285 -9.909636 -9.908545 -9.905543 -9.905530 -9.905525 -9.905148 -9.904911 -9.904526 -9.904324 -9.904145 -9.902437 -9.900446 -9.899935 -0.905594 -0.801647 -0.782658 -0.768556 -0.753074 -0.720075 -0.714031 -0.705914 -0.680995 -0.676243 -0.662231 -0.654631 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1.154919 1.198919 1.237263 1.395853 1.311256 1.378357 1.430659 1.510817 1.451680 1.537542 1.405917 1.523239 1.555381 1.319078 1.775812 1.195745 1.202655 1.158122 1.199005 1.791407 1.212229 1.158172 1.203340 1.155472 1.705287 1.177415 1.174098 1.249310 1.227891 1.627592 1.393245 1.455138 1.330896 1.367948 1.399075 1.282700 1.404828 1.540006 1.258284 1.096510 1.586426 1.176592 1.516101 1.078976 1.372268 1.296657 1.282137 1.419473 1.284329 1.738746 1.440794 1.405761 1.310887 1.830370 1.493465 1.446065 1.805217 1.718167 1.370740 1.634295 1.398507 2.062359 2.262278 1.378876 1.933784 1.902183 1.418167 1.931851 1.480179 1.885388 1.554704 1.512451 1.645406 1.483214 1.788289 1.446578 1.736564 1.665863 1.601824 1.481891 2.153568 1.931966 1.512910 2.286849 2.443405 1.507736 1.988494 2.200225 2.217664 2.481497 2.229044 1.508357 2.096743 2.186864 1.495390 2.340511 2.099057 1.574568 1.505519 2.351606 1.516172 2.249525 2.017799 2.283294 1.544617 2.106079 2.297833 1.538440 2.691369 2.304955 1.938548 2.397307 1.581523 2.618435 1.622125 3.119384 2.408620 2.274944 2.232026 2.504494 1.978113 3.473257 3.051281 2.918743 2.942965 2.705060 2.683408 2.463986 2.232143 2.299384 2.337345 2.843203 2.252754 2.388076 2.555567 2.626441 2.537230 2.672205 2.884909 2.946368 2.801395 2.869356 2.896637 2.925373 2.825654 2.837479 2.767457 2.872714 2.891275 2.794802 2.895388 2.902703 2.917612 2.782422 2.797799 2.767094 2.696740 2.711572 3.026737 2.742894 2.821410 2.835950 2.764183 2.875600 2.808448 3.049078 3.069502 2.716391 3.001447 2.996010 2.925649 2.976072 2.913882 2.862989 2.875453 3.897014 2.962673 57.412766 57.408515 57.408054 57.410092 57.411006 57.408933 57.395989 57.406033 57.404832 57.414450 57.409051 57.407354 57.404142 57.399168 57.405412 57.402732 57.402125 57.394403 57.385007 57.400155 57.384636 57.399062 57.383044 57.384765 80.071659 9.719744266676D+02 PT2055.300S 2017-07-10T21:28:52.000+02:00 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 N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.430874 0.024854 0.308166 0.209783 0.478550 0.186850 0.437002 0.173159 0.437403 -0.666896 -0.732286 -0.422085 -0.495968 -0.683083 -0.669222 0.410787 0.406077 -0.344450 -0.384738 -0.292862 -0.218168 -0.443486 -0.437651 -0.253462 -0.254163 0.236044 0.302443 0.252173 0.241709 0.250684 0.249510 0.248214 0.220764 0.236453 0.228939 0.230754 0.246071 0.245085 0.233999 0.233922 0.00000 -9.91617 -9.91522 -9.91515 -9.91489 -9.91486 -9.91189 -9.91128 -9.90964 -9.90855 -9.90554 -9.90553 -9.90552 -9.90515 -9.90491 -9.90453 -9.90432 -9.90414 -9.90244 -9.90045 -9.89994 -0.90559 -0.80165 -0.78266 -0.76856 -0.75307 -0.72007 -0.71403 -0.70591 -0.68100 -0.67624 -0.66223 -0.65463 -0.62885 -0.59495 -0.58221 -0.55608 -0.54998 -0.53994 -0.53809 -0.51980 -0.51414 -0.48486 -0.46828 -0.46366 -0.44868 -0.44618 -0.42825 -0.40941 -0.40237 -0.40149 -0.39580 -0.38908 -0.38867 -0.38561 -0.37790 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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 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15909 0.83114 0.82157 0.74167 0.98383 0.97892 1.16680 0.15930 0.15700 0.46900 1.17423 0.81376 0.73986 0.48609 0.91631 0.89029 0.83430 -0.07970 -0.05177 0.24120 1.17433 0.81371 0.74827 0.48125 0.91825 0.91325 0.77711 -0.11659 -0.26657 0.20632 1.17433 0.81388 0.75915 0.34159 0.81593 0.95642 0.81937 0.00737 -0.10487 0.20981 1.17434 0.81376 0.74925 0.47672 0.92884 0.90356 0.77605 -0.12206 -0.35633 0.21182 1.17429 0.81380 0.74668 0.45943 0.88531 0.92762 0.81197 -0.11971 -0.09588 0.22002 1.17434 0.81374 0.75072 0.45714 0.93043 0.91070 0.76727 -0.12179 -0.33284 0.20666 1.17434 0.81388 0.76008 0.33295 0.95663 0.81168 0.81930 -0.06966 0.00860 0.20805 1.17433 0.81375 0.75030 0.45822 0.92946 0.91108 0.77358 -0.11584 -0.33532 0.20705 1.17430 0.81383 0.74328 0.60451 0.91580 0.93746 0.77749 0.19893 0.23311 0.26428 1.17433 0.81383 0.74498 0.63436 0.92543 0.93390 0.76104 0.25582 0.24434 0.26031 1.17432 0.81410 0.74455 0.54654 0.93624 0.91125 0.78734 0.13064 0.09150 0.25971 1.17437 0.81399 0.75123 0.58016 0.92269 0.92825 0.76047 0.15110 0.14882 0.25082 1.17433 0.81388 0.74570 0.60907 0.92232 0.93228 0.76769 0.21462 0.24795 0.26122 1.17434 0.81387 0.74634 0.60972 0.92168 0.93498 0.76361 0.23540 0.21470 0.26001 1.17435 0.81379 0.75318 0.45482 0.92977 0.90727 0.76777 -0.11281 -0.30186 0.20867 1.17435 0.81380 0.75282 0.45724 0.92407 0.91192 0.77076 -0.09869 -0.31854 0.20928 1.17436 0.81401 0.74987 0.55190 0.94011 0.91194 0.76519 0.13973 0.03319 0.25216 1.17432 0.81414 0.74431 0.54125 0.92274 0.91644 0.79602 0.15056 0.05199 0.26109 1.17439 0.81412 0.74951 0.54284 0.90385 0.93523 0.77036 -0.02035 0.16000 0.25684 1.17441 0.81416 0.75381 0.54069 0.92572 0.91445 0.76128 0.06701 0.01694 0.25141 1.17438 0.81400 0.75269 0.55058 0.92541 0.92795 0.75840 0.09435 0.18003 0.25181 1.17438 0.81400 0.75294 0.54882 0.91150 0.94206 0.75754 0.08166 0.18857 0.25163 1.17441 0.81413 0.75371 0.53600 0.93102 0.91865 0.75356 0.05069 0.06209 0.25014 1.17441 0.81414 0.75334 0.53622 0.94068 0.90817 0.75553 0.14845 -0.03606 0.25088 0.51967 0.24867 0.49273 0.20265 0.51631 0.23378 0.51481 0.24920 0.51618 0.23772 0.51595 0.23677 0.51570 0.23764 0.51922 0.26288 0.51499 0.25215 0.51615 0.26148 0.51593 0.26007 0.51628 0.24302 0.51626 0.24396 0.51609 0.25716 0.51608 0.25701 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 N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.468343 0.035439 0.350671 0.207029 0.444065 0.176472 0.443629 0.184155 0.433392 -0.662983 -0.748344 -0.396189 -0.481901 -0.689065 -0.674654 0.405039 0.403001 -0.332469 -0.372855 -0.286795 -0.219885 -0.429607 -0.423111 -0.244399 -0.245752 0.231657 0.304612 0.249910 0.235996 0.246099 0.247279 0.246654 0.217902 0.232864 0.222375 0.223999 0.240691 0.239776 0.226746 0.226903 0.00000 8.13900762e-01 -6.02132176e-01 8.64478549e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0687 -1.5305 0.0002 2.5733 -111.0951 -121.1434 -155.7850 -7.8560 0.0012 -0.0034 18.2461 8.1978 -26.4438 -7.8560 0.0012 -0.0034 85.1769 -14.8642 -0.0399 9.4762 -45.8379 -0.0014 2.6683 -5.2761 -0.0116 -0.0048 -10604.3878 -2394.2147 -175.5107 -250.1320 0.1629 -24.5822 0.0631 0.1602 0.1276 -2187.8778 -2392.8615 -545.3734 -0.0296 0.0362 -4.8186 0 -977.0425046 9.256E-9 1.267E-4 13.5655026,6.0948318,-19.6603344,-5.8407363,0.0008617,-0.0025069 C01 [X(C24H15N1)] 0.8139008 -0.6021322 0.0000864 @ -0.000240954 0.000150157 -0.000003493 0.000130360 -0.000399211 -0.000008558 0.000063166 -0.000196302 -0.000006213 -0.000096503 0.000234921 0.000009898 0.000118055 0.000222537 0.000002166 0.000277241 -0.000061538 0.000007267 -0.000011993 -0.000522320 -0.000001079 -0.000143449 0.000046360 -0.000001104 0.000163596 0.000413948 0.000000453 -0.000062589 0.000080174 0.000002743 0.000013594 -0.000105601 -0.000000894 -0.000055680 -0.000159984 0.000003060 -0.000035639 -0.000008969 -0.000000197 -0.000076258 0.000191368 0.000000462 -0.000090906 -0.000089323 0.000000912 -0.000148249 -0.000478928 0.000000219 0.000136544 0.000472589 -0.000001448 -0.000076420 -0.000053089 -0.000000071 0.000080364 0.000052852 -0.000003068 0.000232456 0.000028062 -0.000000787 -0.000114809 0.000054865 0.000002964 -0.000026567 0.000079575 -0.000000594 -0.000041184 -0.000049194 0.000000984 0.000121077 0.000234682 0.000001231 -0.000057010 -0.000256363 -0.000000675 -0.000064182 -0.000009264 0.000000099 -0.000082054 0.000057791 -0.000001928 -0.000041199 0.000029671 -0.000000269 0.000016495 0.000093671 -0.000001016 -0.000028045 0.000029343 -0.000000260 0.000026931 -0.000041334 -0.000000152 0.000039737 0.000012350 -0.000000219 0.000059313 -0.000022058 -0.000000274 -0.000041756 0.000055038 0.000000239 0.000013450 -0.000051008 -0.000000134 -0.000008097 -0.000011066 0.000000053 0.000023910 -0.000049788 -0.000000214 0.000048948 0.000021214 0.000000207 -0.000054194 -0.000117736 0.000000086 0.000032501 0.000121908 -0.000000398 302.2634999999998 AuxInfo=1/0/N:25,24,20,21,23,22,18,19,13,12,15,14,11,10,17,16,5,9,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;;s1s6;s7;s3s7;s5s9;s4;s5s12;s7;s9;s14;s15s16;s6;s8;s18;s19s20;s16;s17;s22;s23s24;s10;s1;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000136156 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 302.2634999999998 0 1 AuxInfo=1/0/N:25,24,20,21,23,22,18,19,13,12,15,14,11,10,17,16,5,9,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;;s1s6;s7;s3s7;s5s9;s4;s5s12;s7;s9;s14;s15s16;s6;s8;s18;s19s20;s16;s17;s22;s23s24;s10;s1;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31830.inp" -scrdir="/scratch/" chk=000136156-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 000136156 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000525 0.000127 0.002080 0.000637 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.919830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.1784924545 280 660 280 83 83 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 0 302.2634999999998 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3.492398 2.191371 9.822443 12.065749 11.188736 12.228701 3.944835 1.096855 3.455934 2.162928 7.081420 11.399378 4.999084 9.704446 7.427427 5.626865 2.500276 9.091718 12.985852 11.543836 13.265544 5.041661 0.000000 11.976362 9.675241 8.398415 10.875964 8.605811 10.220264 5.921838 11.649848 6.221335 7.149907 7.628623 11.047449 10.000104 4.656323 5.368792 3.461085 3.956979 9.849967 12.615376 10.957291 12.281714 2.159660 3.439427 1.095727 2.197463 7.236340 12.944371 8.083242 12.080668 10.310129 4.819029 5.993728 8.831184 13.680569 10.890807 13.138680 2.495639 4.349836 0.000000 12.281491 10.036831 8.622238 11.020000 8.393625 10.890467 6.228391 12.240882 5.920193 7.637480 7.149722 10.862760 9.628173 5.372298 4.656455 3.959793 3.461186 10.839898 13.387052 12.104080 13.307724 3.440678 2.160231 2.197717 1.095647 8.067086 13.168283 7.261941 11.791910 9.668769 5.994081 4.822563 9.940273 14.389734 12.244915 14.268932 4.350166 2.497252 2.517082 0.000000 C24H15N 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 0 302.2634999999998 AuxInfo=1/0/N:25,24,20,21,23,22,18,19,13,12,15,14,11,10,17,16,5,9,7,6,3,8,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;;s1s6;s7;s3s7;s5s9;s4;s5s12;s7;s9;s14;s15s16;s6;s8;s18;s19s20;s16;s17;s22;s23s24;s10;s1;s11;s12;s13;s14;s15;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5418564 0.1084542 0.0903670 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= 16290 NPrTT= 84825 LenC2= 13437 LenP2D= 42721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 270 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -976.754258543920 -976.857447266620 -0.103188722700 -976.954933557303 -0.097486290683 -976.323744873875 0.631188683428 -976.969544010665 -0.645799136790 -977.039362924545 -0.069818913880 -977.042002906378 -0.002639981833 -977.042415078466 -0.000412172088 -977.042489464193 -0.000074385727 -977.042497190761 -0.000007726569 -977.042505562578 -0.000008371817 -977.042505681779 -0.000000119201 -977.042505830352 -0.000000148573 -977.042506021206 -0.000000190854 -977.042506034563 -0.000000013357 -977.042506034930 -0.000000000367 -977.042506035039 -0.000000000108 -977.042506035094 -0.000000000055 -977.042506035 18 9.719744082574e+02 -5.944617653911e+03 2.157422247164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943412. 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= 39340 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= 1.64D-14 1.00D-09 XBig12= 2.36D+03 2.90D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.58D+02 3.16D+00. 120 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.94D+00 1.99D-01. 120 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.02D-03 3.36D-03. 100 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.61D-07 3.73D-05. 20 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.25D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 5.49D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 602 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 599.006 8.639 319.463 0.009 -0.019 98.298 1208.677 39.887 817.067 0.014 -0.056 151.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4541.900S 2017-07-10T21:48:29.000+02:00 -14.04795 -9.94757 -9.94576 -9.91934 -9.91739 -9.91617 -9.91522 -9.91516 -9.91489 -9.91486 -9.91189 -9.91129 -9.90964 -9.90855 -9.90554 -9.90553 -9.90552 -9.90515 -9.90491 -9.90453 -9.90432 -9.90415 -9.90244 -9.90045 -9.89994 -0.90559 -0.80165 -0.78266 -0.76856 -0.75307 -0.72008 -0.71403 -0.70591 -0.68100 -0.67624 -0.66223 -0.65463 -0.62885 -0.59495 -0.58221 -0.55608 -0.54998 -0.53994 -0.53809 -0.51980 -0.51414 -0.48486 -0.46828 -0.46366 -0.44868 -0.44618 -0.42825 -0.40941 -0.40237 -0.40149 -0.39580 -0.38908 -0.38867 -0.38561 -0.37790 -0.37128 -0.36417 -0.35865 -0.35773 -0.35632 -0.33533 -0.33128 -0.32815 -0.31712 -0.30967 -0.30835 -0.29383 -0.29341 -0.28900 -0.28139 -0.27318 -0.25605 -0.25118 -0.22715 -0.22131 -0.19688 -0.19101 -0.15936 -0.09967 -0.05966 -0.04055 -0.03083 -0.01898 -0.00327 0.00985 0.01524 0.05091 0.07425 0.08050 0.09543 0.10013 0.10755 0.10833 0.11351 0.11769 0.12306 0.12965 0.13146 0.13392 0.13435 0.13966 0.14153 0.14553 0.15929 0.17044 0.18142 0.18782 0.19402 0.19717 0.20669 0.21253 0.21538 0.22354 0.22658 0.23233 0.23472 0.23874 0.24793 0.25002 0.25387 0.26616 0.26805 0.26976 0.27826 0.28073 0.28739 0.28980 0.29090 0.29895 0.30054 0.31267 0.31560 0.31708 0.32435 0.33118 0.33676 0.33905 0.34392 0.34868 0.35062 0.35186 0.35666 0.35807 0.36351 0.37081 0.37430 0.37801 0.37883 0.38025 0.38039 0.38112 0.39191 0.39218 0.39390 0.40102 0.40636 0.40902 0.41728 0.41867 0.42254 0.42613 0.43225 0.43703 0.44278 0.44995 0.45350 0.45545 0.46297 0.47262 0.48172 0.48319 0.49039 0.49519 0.51645 0.51665 0.52391 0.53588 0.53694 0.53965 0.54996 0.55605 0.56199 0.58374 0.58792 0.58833 0.59316 0.60810 0.62099 0.62183 0.63197 0.63305 0.64472 0.65201 0.66389 0.68166 0.69359 0.69802 0.71616 0.72730 0.73612 0.76153 0.79180 0.79933 0.81937 0.82321 0.84519 0.86412 0.87355 0.88450 0.90479 0.91632 0.92884 0.93413 0.95473 0.96363 0.96961 0.97926 0.99519 1.00413 1.01127 1.02262 1.02584 1.02721 1.05627 1.07210 1.08938 1.10844 1.11934 1.12974 1.14698 1.16006 1.16409 1.16982 1.17574 1.19718 1.21653 1.24749 1.25771 1.26652 1.27705 1.29780 1.34847 1.39592 1.39803 1.40350 1.42991 1.43593 1.46366 1.50013 1.55582 22.24787 22.40489 22.45491 22.47675 22.53748 22.55860 22.56899 22.57582 22.59763 22.61647 22.62819 22.65683 22.68008 22.68329 22.69589 22.73478 22.73988 22.75793 22.77014 22.78407 22.79812 22.80710 22.81216 22.83857 31.51796 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 N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.468343 0.035421 0.350684 0.207035 0.444070 0.176455 0.443637 0.184174 0.433400 -0.662993 -0.748351 -0.396193 -0.481904 -0.689075 -0.674662 0.405046 0.403004 -0.332463 -0.372863 -0.286792 -0.219884 -0.429611 -0.423114 -0.244399 -0.245750 0.231659 0.304612 0.249911 0.235996 0.246099 0.247281 0.246655 0.217904 0.232864 0.222375 0.223999 0.240692 0.239777 0.226746 0.226902 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.163731 0.035421 0.350684 0.207035 0.444070 0.176455 0.443637 0.184174 0.433400 -0.431334 -0.498440 -0.160197 -0.235805 -0.441794 -0.428007 0.405046 0.403004 -0.114559 -0.139999 -0.064417 0.004115 -0.188919 -0.183337 -0.017652 -0.018848 0.00000 8.15731882e-01 5.99649469e-01 -8.59120422e-05 5.99005577e+02 8.63897773e+00 3.19462736e+02 8.89669192e-03 -1.92274475e-02 9.82978874e+01 -8.9996 -0.0006 -0.0003 0.0007 3.7051 7.2135 44.1923 48.9567 85.4687 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 44.1664 48.9462 85.4684 95.2651 115.8862 174.9238 183.2736 184.0114 265.2019 268.7333 285.2010 309.3075 322.2028 363.7374 400.6279 410.8945 419.2581 434.8004 468.9130 471.3425 506.1732 512.4827 521.2519 536.3086 542.7672 550.2980 583.4694 585.4604 618.5856 625.4877 639.5677 655.6946 692.7768 742.3938 744.2524 750.6412 751.4957 757.5770 761.3897 788.9586 790.0937 792.9092 806.9727 834.6558 844.0051 851.3955 853.6777 863.1730 897.6863 901.2817 920.2530 925.4101 930.9005 946.0822 962.1375 968.8054 971.4106 988.2949 1004.3950 1010.3961 1036.6704 1106.5430 1122.3921 1125.3304 1166.5873 1170.1558 1181.0759 1187.3323 1204.7585 1214.2457 1226.8620 1253.2383 1261.1992 1281.0539 1287.6383 1292.5046 1311.0497 1335.8990 1356.5993 1386.0359 1389.3171 1413.1765 1426.0601 1429.0696 1434.5647 1443.8186 1450.0775 1463.2679 1483.2600 1485.5592 1533.3161 1550.2241 1554.6810 1576.6483 1583.2505 1607.2524 1624.0851 1631.1982 1639.0328 3111.6530 3113.6020 3116.0532 3117.4161 3122.6213 3125.8827 3126.3642 3137.2427 3140.8560 3149.7059 3153.4634 3159.9766 3161.5852 3172.9372 3607.7998 5.0767 4.4354 5.7298 4.7831 4.5329 4.8576 4.2583 5.6462 6.5863 4.9749 4.7461 5.3446 4.0642 4.0981 5.7696 3.6494 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