Gaussian 09 GINC-KIMIK2020 CBGUSER 000227154 EM64L-G09RevD.01 8-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 331.69049999999976 0 1 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14945.inp" -scrdir="/scratch/" chk=000227154.chk nprocshared=4 mem=7500MB #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 000227154 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 24 21 9 18 13 21 33 6 7 11 9 10 8 12 9 14 13 26 15 27 16 28 15 17 29 30 17 31 32 19 20 22 34 23 35 25 24 36 24 37 38 39 40 1.7209 1.2267 1.2869 1.4067 1.3959 1.4008 1.0179 1.4071 1.4478 1.3841 1.4734 1.3813 1.4057 1.3838 1.4712 1.3808 1.3953 1.0787 1.3998 1.0849 1.4003 1.0849 1.4074 1.3951 1.0656 1.088 1.4078 1.087 1.0872 1.3907 1.3908 1.395 1.0867 1.3947 1.0867 1.5081 1.3949 1.087 1.3949 1.0869 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 21 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 13 5 5 15 7 7 16 4 4 10 8 8 17 11 11 13 12 12 17 14 14 16 3 3 19 18 18 22 18 18 23 2 2 4 19 19 24 20 20 24 1 1 22 21 21 21 38 38 39 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 25 25 25 18 21 33 33 7 11 11 9 10 10 8 12 12 9 14 14 6 8 8 13 26 26 15 27 27 16 28 28 10 15 15 17 29 29 13 30 30 17 31 31 16 32 32 19 20 20 22 34 34 23 35 35 4 25 25 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 115.8591 128.1064 115.266 116.6276 109.2142 119.7916 130.9942 107.0777 122.914 130.0083 109.1467 131.1744 119.6788 107.2399 123.1494 129.6107 125.0774 127.601 107.3214 117.0829 117.7479 125.1692 118.2798 121.6278 120.0924 118.2653 121.6483 120.0863 119.6312 119.4983 120.8705 116.9637 130.2376 112.7987 121.0612 118.7287 120.2101 121.1005 119.5362 119.3632 120.8422 119.874 119.2838 119.7015 119.7187 120.5799 119.7061 120.7775 119.5164 119.7182 120.7632 119.5185 127.461 120.7983 111.7404 119.9987 119.1889 120.8124 119.9996 119.1943 120.806 120.0004 120.0021 119.9976 109.7307 109.8192 109.8513 108.9827 109.5409 108.896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 21 21 33 33 13 13 33 33 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 9 9 6 6 26 26 5 5 27 27 7 7 28 28 4 4 10 10 8 8 29 29 12 12 31 31 3 3 20 20 3 3 19 19 18 18 34 34 18 18 35 35 2 2 2 4 4 4 19 19 36 36 20 20 37 37 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 9 9 18 18 13 13 13 13 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 24 6 8 19 20 10 15 10 15 2 25 2 25 9 10 9 10 8 12 8 12 15 27 15 27 3 8 3 8 13 26 13 26 9 14 9 14 16 28 16 28 3 6 3 6 17 29 17 29 4 15 4 15 13 30 13 30 17 31 17 31 11 30 11 30 16 32 16 32 14 32 14 32 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 38 39 40 38 39 40 1 23 1 23 1 22 1 22 -179.8682 -0.0019 90.0042 -89.9924 -0.0687 -179.9995 179.9654 0.0346 0.1883 -179.9992 -179.8462 -0.0337 0.0037 -179.9945 -179.9905 0.0113 -0.0082 -179.9889 179.9851 0.0045 -0.0122 179.9822 179.995 -0.0105 179.8909 0.0019 -0.1111 179.9999 -0.0009 -179.9982 -179.9986 0.004 0.0092 179.9954 179.9924 -0.0214 179.9958 -0.0153 0.0169 -179.9943 -179.8922 -0.0069 0.1228 -179.9918 0.0155 -179.9884 179.9983 -0.0055 -179.9379 -0.008 0.0592 179.9891 0.0036 179.9884 -179.991 -0.0062 -0.0081 179.997 -179.9972 0.0079 179.9368 -0.0478 0.0068 -179.9778 -0.006 -179.997 179.9971 0.0062 0.0027 179.9937 179.9976 -0.0113 -179.9912 0.0942 0.0054 -179.9093 179.9927 -0.0927 -0.0039 179.9107 -0.0036 179.9826 179.9121 -0.1017 0.0007 -179.9867 -179.915 0.0976 118.0092 -1.7654 -121.5082 -61.8176 178.4078 58.6651 179.9982 0.0005 0.0122 -179.9855 -179.9967 0.001 -0.0096 179.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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= 17020 NPrTT= 87305 LenC2= 14074 LenP2D= 44392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.05D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.01327 0.01598 0.01676 0.01704 0.01728 0.01745 0.01764 0.01855 0.01891 0.01930 0.01975 0.02013 0.02031 0.02041 0.02076 0.02077 0.02086 0.02098 0.02155 0.02156 0.02157 0.02167 0.02168 0.02183 0.02186 0.02202 0.02203 0.02214 0.02228 0.02233 0.02249 0.02256 0.02804 0.03193 0.07130 0.07448 0.13273 0.15382 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16172 0.16191 0.18256 0.21990 0.21999 0.22454 0.22614 0.23124 0.23361 0.23758 0.24494 0.24565 0.24766 0.24862 0.24898 0.24991 0.24999 0.25078 0.25404 0.26771 0.31375 0.32282 0.32966 0.33747 0.34381 0.34419 0.34458 0.35037 0.35117 0.35145 0.35170 0.35181 0.35194 0.35198 0.35405 0.35411 0.36278 0.36951 0.37644 0.38634 0.40322 0.41873 0.42347 0.42635 0.42983 0.43305 0.43589 0.44576 0.44677 0.45196 0.45759 0.45857 0.46167 0.46476 0.46634 0.47074 0.47156 0.47592 0.48053 0.48679 0.48901 0.53309 0.74727 0.90612 RFO step: Lambda=-9.21615450D-07. 1 2 3 0.00154266 0.00000323 0.00000000 0.00000164 0.00000036 0.00000036 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 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 3.45419 2.38763 2.46871 2.68064 2.68846 2.64854 1.93337 2.69312 2.79480 2.65883 2.82997 2.64779 2.70841 2.65801 2.84332 2.66108 2.69403 2.06169 2.66822 2.06922 2.68043 2.07009 2.69388 2.68064 2.06558 2.07475 2.67517 2.07074 2.06938 2.68819 2.68816 2.66680 2.06810 2.66679 2.06809 2.89004 2.66155 2.06715 2.66156 2.06715 2.08997 2.07707 2.08985 2.18452 2.25042 2.01100 2.02177 1.89428 2.08536 2.30355 1.90050 2.14217 2.24052 1.89764 2.28308 2.10246 1.88843 2.10680 2.28795 2.13435 2.30491 1.84393 2.05149 2.12370 2.10800 2.07288 2.11990 2.09040 2.07181 2.11402 2.09736 2.14644 2.04105 2.09570 2.07090 2.11498 2.09731 2.11878 2.08276 2.08164 2.10954 2.08808 2.08557 2.10487 2.08833 2.08998 2.09928 2.09903 2.08027 2.10289 2.08473 2.09555 2.10288 2.08470 2.09559 2.15676 2.14505 1.98137 2.07945 2.10081 2.10292 2.07947 2.10081 2.10291 2.08100 2.08099 2.12117 1.94122 1.89363 1.94589 1.89642 1.88755 1.89816 -3.14112 0.00071 1.61978 -1.62573 0.00002 -3.14152 3.14112 -0.00042 -0.00456 3.13946 3.13754 -0.00163 0.00014 -3.14149 -3.14154 0.00001 -0.00009 3.14139 -3.14158 -0.00010 -0.00002 -3.14157 3.14146 -0.00009 -3.14155 -0.00014 0.00008 3.14150 -0.00001 3.14144 3.14153 -0.00020 0.00000 3.14140 -3.14150 -0.00009 -3.14142 0.00012 0.00005 3.14158 3.14147 0.00008 0.00009 -3.14130 0.00006 -3.14155 3.14142 -0.00019 -3.14153 0.00001 0.00021 -3.14143 0.00003 -3.14156 3.14158 -0.00001 0.00002 3.14158 -3.14152 0.00004 3.14152 -0.00008 -0.00002 3.14156 0.00001 3.14159 -3.14157 0.00001 -0.00005 3.14155 3.14158 -0.00001 3.06133 -0.07443 0.02254 -3.11322 -3.06152 0.07436 -0.02272 3.11317 -0.00743 3.13675 3.12829 -0.01071 0.00778 -3.13654 -3.12807 0.01080 2.04997 -0.03498 -2.12489 -1.09404 3.10421 1.01429 -3.14117 -0.00796 -0.00218 3.13104 3.14100 0.00779 0.00214 -3.13108 -0.00002 -0.00009 0.00015 0.00017 0.00004 0.00006 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00010 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00006 0.00003 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00003 0.00007 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00006 0.00004 -0.00003 -0.00004 0.00007 -0.00015 0.00015 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00009 -0.00009 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00006 0.00000 -0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00009 -0.00010 0.00011 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00012 -0.00008 -0.00001 -0.00008 -0.00001 -0.00008 -0.00001 -0.00010 0.00041 -0.00027 0.00011 0.00016 -0.00002 -0.00003 0.00004 0.00004 0.00012 -0.00016 0.00004 -0.00004 0.00000 -0.00004 -0.00005 0.00009 -0.00007 0.00010 -0.00003 -0.00009 0.00001 0.00008 -0.00004 0.00002 0.00002 -0.00001 -0.00009 0.00011 -0.00017 0.00014 0.00003 0.00007 0.00006 -0.00013 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00005 -0.00015 0.00021 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00013 -0.00006 -0.00007 0.00013 -0.00006 -0.00007 0.00010 0.00010 -0.00019 -0.00006 0.00010 -0.00036 0.00008 0.00020 0.00005 0.00010 -0.00012 0.00043 -0.00007 0.00008 0.00004 -0.00009 -0.00012 0.00161 -0.00149 0.00178 -0.00132 -0.00011 -0.00004 -0.00007 0.00000 0.00002 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00005 0.00002 -0.00003 0.00015 -0.00010 0.00007 0.00000 -0.00005 0.00009 0.00003 0.00007 0.00006 0.00003 0.00002 -0.00005 -0.00003 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-0.00001 0.00004 -0.00003 -0.00013 0.00004 0.00009 0.00022 -0.00023 0.00001 0.00006 -0.00003 -0.00003 0.00002 0.00013 -0.00015 0.00057 -0.00045 -0.00013 -0.00013 0.00027 -0.00014 0.00003 -0.00004 0.00000 -0.00012 0.00017 -0.00004 0.00014 0.00029 -0.00043 -0.00007 -0.00006 0.00010 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00038 -0.00023 -0.00015 -0.00018 0.00006 0.00012 -0.00018 0.00007 0.00012 -0.00013 -0.00014 0.00027 0.00022 -0.00015 0.00044 -0.00018 -0.00033 -0.00002 -0.00028 0.00022 -0.00045 -0.00080 0.00027 0.00023 -0.00003 -0.00007 0.00142 -0.00202 0.00171 -0.00172 0.00024 0.00010 0.00015 0.00001 -0.00006 -0.00015 0.00004 -0.00005 0.00001 0.00004 -0.00010 -0.00007 0.00007 -0.00032 0.00022 -0.00017 -0.00003 0.00000 -0.00019 -0.00017 -0.00014 -0.00013 -0.00006 -0.00005 0.00012 0.00007 0.00002 -0.00003 -0.00016 0.00028 -0.00017 0.00027 0.00005 -0.00001 0.00007 0.00000 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 0.00002 -0.00001 0.00006 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00034 0.00035 -0.00001 -0.00001 -0.00037 -0.00036 -0.00007 -0.00012 -0.00009 -0.00013 0.00012 0.00015 0.00011 0.00015 -0.00497 -0.00479 -0.00494 -0.00157 -0.00138 -0.00153 -0.00001 -0.00018 0.00004 -0.00014 -0.00001 0.00016 -0.00005 0.00013 0.00046 0.00002 0.00016 0.00037 0.00021 0.00009 0.00001 0.00013 0.00000 0.00000 -0.00002 0.00011 0.00001 0.00012 0.00012 0.00007 0.00016 0.00000 0.00009 0.00003 0.00001 0.00004 -0.00004 0.00010 0.00007 0.00001 0.00015 0.00001 0.00005 -0.00002 -0.00002 0.00011 0.00002 0.00010 0.00002 0.00009 0.00005 0.00001 0.00005 0.00001 0.00008 0.00004 0.00004 -0.00064 0.00072 -0.00031 -0.00041 0.00004 0.00004 -0.00007 -0.00007 -0.00014 0.00021 0.00002 -0.00007 0.00005 -0.00005 0.00000 0.00005 -0.00021 0.00014 0.00006 0.00012 -0.00021 0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00040 -0.00031 -0.00010 -0.00006 0.00033 -0.00027 0.00004 -0.00004 0.00000 -0.00008 0.00012 -0.00004 0.00009 0.00013 -0.00022 -0.00008 -0.00008 0.00008 -0.00003 0.00006 -0.00004 -0.00003 0.00006 -0.00003 0.00039 -0.00022 -0.00018 -0.00006 0.00000 0.00005 -0.00006 0.00001 0.00005 -0.00004 -0.00004 0.00007 0.00015 -0.00005 0.00009 -0.00010 -0.00013 0.00003 -0.00018 0.00010 -0.00003 -0.00087 0.00035 0.00027 -0.00012 -0.00019 0.00303 -0.00350 0.00349 -0.00304 0.00013 0.00006 0.00008 0.00001 -0.00004 -0.00009 0.00002 -0.00003 0.00002 0.00002 -0.00005 -0.00004 0.00004 -0.00017 0.00012 -0.00010 -0.00003 -0.00006 -0.00011 -0.00014 -0.00007 -0.00007 -0.00003 -0.00003 0.00007 0.00004 0.00001 -0.00001 -0.00010 0.00015 -0.00010 0.00015 0.00003 -0.00001 0.00003 -0.00001 -0.00007 0.00001 -0.00004 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00009 0.00007 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00033 -0.00031 0.00051 0.00054 0.00032 0.00030 -0.00052 -0.00055 -0.00012 -0.00012 -0.00015 -0.00014 0.00014 0.00014 0.00016 0.00016 -0.00533 -0.00526 -0.00532 0.00115 0.00122 0.00116 0.00005 -0.00027 0.00004 -0.00027 -0.00006 0.00026 -0.00005 0.00026 3.45465 2.38765 2.46888 2.68101 2.68867 2.64863 1.93338 2.69325 2.79479 2.65883 2.82995 2.64790 2.70843 2.65813 2.84344 2.66115 2.69418 2.06169 2.66831 2.06926 2.68043 2.07013 2.69384 2.68074 2.06565 2.07476 2.67532 2.07075 2.06943 2.68817 2.68815 2.66690 2.06813 2.66689 2.06811 2.89013 2.66160 2.06716 2.66161 2.06716 2.09005 2.07711 2.08989 2.18388 2.25113 2.01069 2.02136 1.89431 2.08539 2.30348 1.90043 2.14203 2.24073 1.89766 2.28301 2.10251 1.88838 2.10679 2.28801 2.13414 2.30505 1.84399 2.05161 2.12348 2.10809 2.07291 2.11989 2.09039 2.07181 2.11406 2.09731 2.14684 2.04074 2.09560 2.07083 2.11531 2.09704 2.11882 2.08272 2.08164 2.10946 2.08820 2.08553 2.10496 2.08846 2.08976 2.09920 2.09895 2.08035 2.10286 2.08480 2.09551 2.10285 2.08476 2.09555 2.15715 2.14484 1.98119 2.07939 2.10082 2.10297 2.07941 2.10081 2.10296 2.08097 2.08095 2.12124 1.94137 1.89358 1.94598 1.89632 1.88742 1.89819 -3.14130 0.00081 1.61975 -1.62661 0.00037 -3.14125 3.14100 -0.00062 -0.00153 3.13596 3.14103 -0.00467 0.00027 -3.14143 -3.14146 0.00003 -0.00012 3.14131 -3.14156 -0.00013 -0.00001 -3.14155 3.14142 -0.00013 -3.14151 -0.00031 0.00020 3.14140 -0.00004 3.14138 3.14143 -0.00034 -0.00008 3.14133 -3.14153 -0.00012 -3.14135 0.00016 0.00006 3.14157 3.14138 0.00023 0.00000 -3.14115 0.00009 -3.14155 3.14145 -0.00020 3.14159 0.00002 0.00017 -3.14140 -0.00001 -3.14157 3.14154 -0.00002 0.00003 3.14157 -3.14148 0.00006 -3.14157 -0.00001 0.00000 3.14156 0.00000 3.14157 -3.14154 0.00003 -0.00006 3.14155 3.14158 0.00001 3.06100 -0.07474 0.02306 -3.11268 -3.06119 0.07467 -0.02324 3.11262 -0.00756 3.13663 3.12814 -0.01085 0.00792 -3.13640 -3.12791 0.01096 2.04464 -0.04023 -2.13021 -1.09288 3.10543 1.01545 -3.14113 -0.00823 -0.00213 3.13076 3.14094 0.00805 0.00208 -3.13081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000038 0.007743 0.001543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.008957e-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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 25 25 25 24 21 9 18 13 21 33 6 7 11 9 10 8 12 9 14 13 26 15 27 16 28 15 17 29 30 17 31 32 19 20 22 34 23 35 25 24 36 24 37 38 39 40 1.8279 1.2635 1.3064 1.4185 1.4227 1.4015 1.0231 1.4251 1.4789 1.407 1.4976 1.4012 1.4332 1.4066 1.5046 1.4082 1.4256 1.091 1.412 1.095 1.4184 1.0954 1.4255 1.4185 1.0931 1.0979 1.4156 1.0958 1.0951 1.4225 1.4225 1.4112 1.0944 1.4112 1.0944 1.5293 1.4084 1.0939 1.4084 1.0939 1.106 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 9 13 13 21 6 6 7 5 5 9 5 5 8 7 7 9 3 3 6 6 6 13 5 5 15 7 7 16 4 4 10 8 8 17 11 11 13 12 12 17 14 14 16 3 3 19 18 18 22 18 18 23 2 2 4 19 19 24 20 20 24 1 1 22 21 21 21 38 38 39 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 25 25 25 18 21 33 33 7 11 11 9 10 10 8 12 12 9 14 14 6 8 8 13 26 26 15 27 27 16 28 28 10 15 15 17 29 29 13 30 30 17 31 31 16 32 32 19 20 20 22 34 34 23 35 35 4 25 25 24 36 36 24 37 37 22 23 23 38 39 40 39 40 40 125.1636 128.9394 115.2219 115.8387 108.534 119.4821 131.9839 108.8905 122.7371 128.3724 108.7269 130.811 120.4621 108.1993 120.7106 131.0901 122.2892 132.0615 105.6493 117.5416 121.6789 120.7795 118.7675 121.4615 119.771 118.7057 121.1246 120.1697 122.9819 116.9434 120.0746 118.6538 121.1793 120.167 121.3971 119.3336 119.2692 120.8678 119.6381 119.4941 120.6001 119.6526 119.7473 120.2797 120.2655 119.1904 120.4869 119.4463 120.066 120.4863 119.4447 120.0683 123.5731 122.9026 113.5242 119.1436 120.3677 120.4885 119.1447 120.3674 120.4877 119.2327 119.2317 121.5339 111.2235 108.4971 111.4911 108.6571 108.1485 108.7564 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 9 9 21 21 33 33 13 13 33 33 7 7 11 11 6 6 11 11 6 6 7 7 5 5 10 10 5 5 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 9 9 6 6 26 26 5 5 27 27 7 7 28 28 4 4 10 10 8 8 29 29 12 12 31 31 3 3 20 20 3 3 19 19 18 18 34 34 18 18 35 35 2 2 2 4 4 4 19 19 36 36 20 20 37 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 9 9 18 18 13 13 13 13 21 21 21 21 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 24 6 8 19 20 10 15 10 15 2 25 2 25 9 10 9 10 8 12 8 12 15 27 15 27 3 8 3 8 13 26 13 26 9 14 9 14 16 28 16 28 3 6 3 6 17 29 17 29 4 15 4 15 13 30 13 30 17 31 17 31 11 30 11 30 16 32 16 32 14 32 14 32 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 38 39 40 38 39 40 1 23 1 23 1 22 1 -179.9726 0.0407 92.8064 -93.1476 0.0014 -179.9957 179.9728 -0.0243 -0.2612 179.8779 179.7676 -0.0933 0.0079 -179.9943 -179.9969 0.0008 -0.0049 179.9887 -179.9992 -0.0056 -0.0012 -179.9988 179.9926 -0.005 -179.9976 -0.0078 0.0049 179.9946 -0.0006 179.9911 179.9967 -0.0116 -0.0001 179.9892 -179.9944 -0.0052 -179.9901 0.0066 0.0028 179.9996 179.9931 0.0047 0.0053 -179.983 0.0035 -179.9973 179.9899 -0.0109 180.0038 0.0008 0.012 -179.991 0.0015 -179.9982 179.9991 -0.0005 0.0011 179.9991 -179.9956 0.0023 -180.0041 -0.0044 -0.0013 179.9984 0.0005 180.0 -179.9987 0.0008 -0.0028 179.9977 179.9992 -0.0003 175.4013 -4.2644 1.2916 -178.3741 -175.4121 4.2608 -1.3016 178.3714 -0.4259 179.7227 179.2377 -0.6137 0.4457 -179.7104 -179.2252 0.6187 117.4544 -2.004 -121.7474 -62.6837 177.8579 58.1145 -179.9759 -0.4561 -0.1247 179.3951 179.9661 0.4463 0.1224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 331.69049999999976 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.571051 0.000000 5.909288 4.895553 0.000000 11.361014 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7.446091 6.587696 6.829931 5.396737 5.142208 7.291832 8.826883 7.632834 8.707207 4.820721 9.373423 7.221588 5.904393 2.818840 2.431276 2.431288 9.643831 1.408431 1.408435 0.000000 12.823031 2.456535 7.208007 2.452404 6.661665 5.960865 8.091130 8.345779 7.136494 4.582657 6.186007 9.269340 3.839222 9.709523 4.836295 10.514569 10.710897 8.498072 9.224695 9.223722 1.529344 10.516348 10.515561 11.089622 0.000000 8.730642 2.220898 2.879566 2.770249 3.472596 2.181531 4.535745 4.304672 2.914109 1.090998 3.966679 5.918423 2.194201 5.562568 3.463212 6.882143 6.735909 4.217779 5.048874 5.047599 2.814527 6.381003 6.380030 6.933697 4.335951 0.000000 11.335015 6.444491 5.794034 4.601915 2.187881 3.451183 2.972393 4.303249 4.565736 3.970535 1.094987 3.198098 3.460926 5.440180 2.174395 4.609805 5.552957 6.976144 7.730507 7.733823 5.937934 9.025164 9.027929 9.589183 7.000927 5.061530 0.000000 10.273177 8.286460 5.848329 6.890489 2.944985 4.273223 2.184329 3.465444 4.563113 5.424365 3.181538 1.095445 5.542242 3.960869 4.587686 2.184876 3.455347 6.595641 7.202813 7.207592 8.085354 8.256047 8.260088 8.718615 9.342839 6.407872 2.687733 0.000000 5.224779 8.004580 3.180896 8.054148 4.550394 4.338150 3.467021 2.184382 2.969645 5.575368 5.934241 3.958501 6.755287 1.093060 6.891670 3.450877 2.182976 2.670585 2.997832 3.002581 8.569709 3.544951 3.548804 3.772265 10.097828 5.815184 6.431076 5.053869 0.000000 12.291317 4.888316 6.283015 2.625379 3.420385 3.885754 4.788740 5.772370 5.365266 3.459381 2.172074 5.476365 2.183571 7.124616 1.097908 6.885871 7.596141 7.667703 8.472224 8.473843 4.023159 9.862560 9.863922 10.470382 4.770736 4.365388 2.493528 5.148825 7.943907 0.000000 9.329040 10.036949 6.454997 9.015694 4.784728 5.770409 3.424474 3.910175 5.391495 7.125653 5.482386 2.179432 7.605217 3.449232 6.884540 1.095789 2.175374 6.685465 7.074624 7.080186 10.068485 7.767959 7.772855 8.078679 11.442759 7.933251 5.169139 2.510845 4.348404 7.573029 0.000000 6.954773 9.924992 5.457508 9.482258 5.372648 5.796466 3.915374 3.425026 4.812187 7.185017 6.518132 3.452514 8.077365 2.179098 7.778161 2.177516 1.095068 5.170824 5.372793 5.378224 10.266362 5.733819 5.738719 5.894074 11.757209 7.706165 6.604389 4.352912 2.509604 8.687412 2.498483 0.000000 12.450967 3.221439 6.434231 1.023095 4.738468 4.493523 6.217411 6.814176 5.923489 3.382625 3.938621 7.215611 2.076343 8.222315 2.528251 8.557994 8.997204 7.844879 8.641162 8.641232 2.064213 10.026944 10.027023 10.634467 2.504576 3.773957 4.612601 7.115720 8.831629 2.273574 9.387815 10.084292 0.000000 4.976232 6.647658 2.690786 7.387808 5.411757 4.525510 5.112322 3.919161 3.377872 5.131604 6.657244 6.110897 6.437707 3.975960 7.085696 6.133708 5.196130 2.179899 1.094393 3.444117 7.471836 2.176398 3.926800 3.426142 8.907433 4.880108 7.462493 7.069045 3.459255 8.134332 7.107397 5.634647 8.297401 0.000000 4.976233 6.640237 2.690454 7.387059 5.417171 4.528459 5.119813 3.926394 3.381587 5.131839 6.662251 6.119632 6.438536 3.984257 7.088696 6.143203 5.205378 2.179862 3.444101 1.094387 7.468980 3.926813 2.176411 3.426158 8.905610 4.877735 7.468575 7.077683 3.466565 8.137301 7.117230 5.643852 8.297502 4.346051 0.000000 2.929667 8.807962 4.639295 9.779205 7.632255 6.808882 7.053901 5.707701 5.460349 7.477960 8.963052 7.833434 8.841664 5.198934 9.490116 7.456072 6.216375 3.452772 2.179207 3.926383 9.756748 1.093890 3.447169 2.177989 11.172037 7.137955 9.708014 8.880090 4.275853 10.560769 8.288922 6.227405 10.720504 2.512534 5.020648 0.000000 2.929633 8.802540 4.639114 9.778720 7.635982 6.810801 7.059142 5.712481 5.462576 7.478158 8.966674 7.839997 8.842297 5.205005 9.492323 7.463569 6.223771 3.452743 3.926359 2.179196 9.754705 3.447161 1.093887 2.177982 11.170750 7.136433 9.712556 8.886720 4.281480 10.563026 8.297011 6.235353 10.720649 5.020634 2.512555 4.347385 0.000000 13.396555 3.168649 7.726473 2.773812 6.930099 6.345401 8.374016 8.719104 7.577013 5.016031 6.339952 9.492565 4.141912 10.093929 4.971218 10.770220 11.038894 9.035649 9.650968 9.880654 2.187843 10.969928 11.172948 11.653778 1.105966 4.879516 7.076179 9.495873 10.530335 4.768960 11.663346 12.096067 2.585971 9.219132 9.640406 11.553943 11.893053 0.000000 12.832433 2.564721 7.508077 3.369903 7.436293 6.583515 8.818655 8.926662 7.618516 5.182565 7.098427 10.059747 4.671840 10.247614 5.795232 11.248919 11.334261 8.707444 9.394349 9.382422 2.147927 10.617811 10.607330 11.159593 1.099138 4.720535 7.969467 10.213712 10.535088 5.819751 12.215810 12.351659 3.573156 9.107244 9.085398 11.252939 11.235469 1.791375 0.000000 13.428022 3.194012 7.741410 2.744604 6.909551 6.338393 8.356986 8.714028 7.579845 5.012133 6.305507 9.469364 4.118561 10.091578 4.931952 10.751727 11.029636 9.055873 9.898161 9.678725 2.191155 11.194839 11.001013 11.681907 1.105903 4.890872 7.034544 9.464719 10.535167 4.715622 11.641156 12.088826 2.530798 9.651760 9.249163 11.912888 11.589163 1.791124 1.792437 0.000000 0.2847315 0.1044644 0.0786378 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= 270 270 270 271 271 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 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= 17020 NPrTT= 87305 LenC2= 13859 LenP2D= 43254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.34D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 268 268 268 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1452.20790071723 -1452.21308491690 -0.005184199669 -1452.46477612428 -0.251691207386 -1452.44346525209 0.021310872195 -1452.59843483856 -0.154969586471 -1452.61155801485 -0.013123176289 -1452.61456758107 -0.003009566224 -1452.61522031398 -0.000652732908 -1452.61528520438 -0.000064890399 -1452.61528848038 -0.000003275997 -1452.61534645728 -0.000057976904 -1452.61534641064 0.000000046643 -1452.61534680332 -0.000000392683 -1452.61534718578 -0.000000382457 -1452.61534722004 -0.000000034258 -1452.61534722341 -0.000000003378 -1452.61534722383 -0.000000000411 -1452.61534722383 -0.000000000002 -1452.61534722382 0.000000000007 -1452.61534722 19 1.448225069886e+03 -7.571363848075e+03 2.586435031752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 983040000 MDV= 116802547 LenX= 116802547 LenY= 116719162 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86109883e+00 -1.91654441e+00 3.12820193e-03 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 17 8 7 7 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 -0.047364219 0.005097741 0.000046700 -0.043891669 0.026674626 -0.000058592 0.004347427 0.023264142 -0.000028310 0.007727484 0.002221810 -0.000133401 0.002820641 -0.004139926 0.000011738 -0.006842306 -0.003274175 -0.000142060 -0.003349447 -0.007535718 0.000040294 0.006747454 0.016451487 -0.000092568 0.008978938 -0.004022341 0.000141721 -0.022473711 0.006636449 -0.000046548 0.007951620 -0.006964697 -0.000000075 0.003481693 -0.012938584 -0.000002158 0.005682818 0.004872472 0.000183822 -0.016285147 -0.021659588 0.000043832 0.006147577 -0.006622463 0.000010016 -0.009395268 -0.006662051 0.000015153 -0.003503287 -0.020067538 0.000004564 0.014546601 0.012067939 -0.000092587 -0.004697380 0.007388344 0.014786585 -0.004438294 0.007421669 -0.014773469 0.038028826 -0.021892571 0.000097685 -0.002348063 0.001034391 0.012332863 -0.002556522 0.001066648 -0.012350504 0.027898726 -0.004536308 0.000047166 0.006031960 0.001463952 -0.000418974 0.006537352 0.008808751 0.000006392 0.000942543 -0.006782835 0.000004422 0.004591106 -0.005770622 0.000013193 -0.001911680 0.017065386 -0.000022967 0.006734111 -0.001236039 0.000005870 -0.002361767 -0.005791400 0.000004463 -0.005386777 -0.000885576 0.000002356 0.004885326 0.000745644 -0.000043257 0.003887138 -0.000499427 0.003215101 0.003875728 -0.000504360 -0.003227616 -0.004196659 0.000406001 0.003770618 -0.004218281 0.000402677 -0.003796737 0.006886546 -0.002024362 0.005151175 -0.000592643 0.003124696 0.000064874 0.007081504 -0.002404244 -0.004770779 0.047364219 0.010536767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.64920512988 -1452.64924014539 -0.000035015511 -1452.64923906463 0.000001080753 -1452.64924042856 -0.000001363923 -1452.64924051110 -0.000000082537 -1452.64924055413 -0.000000043035 -1452.64924055688 -0.000000002745 -1452.64924055700 -0.000000000128 -1452.64924055696 0.000000000042 -1452.64924055705 -0.000000000093 -1452.64924056 10 1.446398420868e+03 -7.436775858852e+03 2.520256426152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 983040000 MDV= 116802547 LenX= 116802547 LenY= 116719162 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695198 -18.747026 -14.053853 -14.013642 -10.017690 -9.970950 -9.968875 -9.959397 -9.949962 -9.928231 -9.926424 -9.923952 -9.923929 -9.923233 -9.921933 -9.920794 -9.919646 -9.919377 -9.918683 -9.918665 -9.916983 -9.913850 -9.913829 -9.913182 -9.912208 -9.174214 -6.999932 -6.986213 -6.986003 -0.961014 -0.875206 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74383 1.22403 0.97450 1.01051 1.08645 0.92759 1.78404 1.80034 1.80323 0.22885 0.22808 0.22733 0.68427 0.88640 0.92880 0.61460 0.94188 0.97404 1.13253 0.85919 0.97453 0.86410 1.16134 1.20450 1.01034 0.30231 0.35438 0.38306 1.15962 0.83041 0.86987 0.78450 1.02410 1.05981 0.86442 -0.02556 0.14734 0.26984 1.15915 0.83111 0.82392 0.75130 0.97420 0.97871 1.16531 0.17396 0.10606 0.48727 1.17430 0.81373 0.75099 0.44867 0.92019 0.91636 0.78555 -0.11418 -0.16714 0.22026 1.17432 0.81364 0.74953 0.49506 0.90950 0.92568 0.77947 -0.08280 -0.30960 0.23358 1.17435 0.81371 0.75443 0.45086 0.90574 0.93613 0.76469 -0.11781 -0.15131 0.21847 1.17433 0.81374 0.75074 0.45292 0.93154 0.88868 0.79265 -0.13428 -0.17869 0.23087 1.17448 0.81366 0.77160 0.44027 0.91735 0.88925 0.73493 0.27884 0.28413 0.20562 1.17431 0.81388 0.74772 0.62176 0.89233 0.98932 0.74937 0.15731 0.21987 0.20790 1.17435 0.81403 0.74866 0.55642 0.91537 0.94372 0.76390 0.03124 0.21071 0.23863 1.17435 0.81403 0.74878 0.56386 0.92661 0.93116 0.76514 0.15002 0.10205 0.24372 1.17439 0.81406 0.76425 0.30993 0.86266 0.90028 0.80523 -0.17890 -0.18965 0.20367 1.17438 0.81395 0.75460 0.57315 0.93575 0.93986 0.73654 0.08424 0.14787 0.22340 1.17435 0.81408 0.74682 0.56178 0.93173 0.90122 0.78889 0.21323 0.08941 0.26461 1.17444 0.81411 0.75814 0.52621 0.91321 0.94093 0.73961 -0.02672 0.14263 0.24107 1.17441 0.81412 0.75393 0.53698 0.93900 0.90824 0.75695 0.14474 -0.01067 0.24911 1.17438 0.81396 0.76303 0.39057 0.82311 0.81818 0.93900 -0.10790 0.18158 -0.11945 1.17436 0.81408 0.75015 0.53913 0.89797 0.79742 0.92347 0.07849 0.22759 0.16426 1.17436 0.81408 0.75018 0.53913 0.89807 0.79725 0.92352 0.07853 0.22735 0.16442 1.17458 0.81418 0.79399 0.24831 0.90934 0.82911 0.72959 0.03227 0.09600 0.16347 1.17439 0.81410 0.75370 0.51785 0.90196 0.78388 0.92799 0.04357 0.21005 0.06533 1.17439 0.81410 0.75371 0.51784 0.90194 0.78392 0.92796 0.04331 0.21040 0.06516 1.17448 0.81403 0.74654 0.65531 0.75305 0.83396 0.95047 -0.01670 0.22601 -0.01075 1.17419 0.81430 0.72471 0.72670 0.86862 0.94611 0.92495 0.15797 0.26185 0.20107 0.50095 0.14192 0.51591 0.23611 0.51609 0.23603 0.51371 0.20274 0.51533 0.26273 0.51549 0.25337 0.51508 0.24935 0.49813 0.19109 0.51270 0.23258 0.51270 0.23258 0.51156 0.23437 0.51156 0.23438 0.50480 0.25651 0.50466 0.22350 0.50522 0.25923 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 Cl O N N 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 -0.068774 -0.246290 0.015668 -0.450975 0.251265 0.311620 0.250729 0.277494 -0.510122 -0.573774 -0.397033 -0.419724 0.534076 -0.383738 -0.486120 -0.223625 -0.266793 0.323536 -0.366931 -0.366888 0.209156 -0.192818 -0.192731 -0.126405 -0.800453 0.357131 0.247981 0.247877 0.283552 0.221941 0.231141 0.235573 0.310788 0.254720 0.254717 0.254074 0.254063 0.238696 0.271840 0.235555 0.00000 2.20028520e+00 -2.13595840e+00 6.83359653e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5926 -5.4291 0.0174 7.7943 -121.9326 -152.6024 -148.7016 3.7939 0.0857 0.0203 19.1462 -11.5235 -7.6227 3.7939 0.0857 0.0203 512.3419 -189.9593 0.0702 55.1080 -80.1805 0.3981 15.8857 7.4809 -0.0247 0.3107 -10816.6164 -4566.9019 -388.2658 1142.5931 2.4882 663.9773 -0.0396 1.3730 0.9237 -2824.6524 -2002.2893 -894.4327 1.3152 0.6844 134.1473 0 -1452.6492406 5.246E-9 8.59E-5 14.2347662,-8.5674708,-5.6672953,2.820641,0.0637149,0.0151118 C01 [X(C21H15Cl1N2O1)] 2.2002852 -2.1359584 0.0068336 @ 0.000023438 -0.000003896 -0.000000289 0.000082787 -0.000036840 0.000266187 0.000250193 0.000185237 -0.000012926 -0.000003237 -0.000035376 0.000113857 0.000022874 -0.000056454 -0.000003587 -0.000079134 0.000111274 0.000004289 0.000008037 0.000034921 0.000000652 -0.000044059 -0.000053537 0.000006336 -0.000058271 -0.000147566 -0.000002165 0.000077920 -0.000019590 0.000007375 -0.000041845 -0.000019965 -0.000006719 -0.000001521 -0.000013617 -0.000001252 0.000004524 -0.000058408 0.000028760 0.000105752 0.000102968 0.000000357 0.000021004 0.000047437 -0.000000075 0.000015048 -0.000060715 0.000000292 -0.000024596 0.000000336 -0.000000810 -0.000284801 -0.000066035 0.000005547 0.000087950 0.000009619 -0.000013832 0.000091369 0.000014923 0.000013612 -0.000118880 0.000086000 -0.000642700 0.000020110 0.000003941 -0.000011476 0.000021386 0.000003779 0.000011460 -0.000107546 0.000011363 0.000000498 0.000036849 -0.000008538 0.000178471 -0.000038064 -0.000000721 -0.000007173 0.000002853 -0.000006889 0.000000681 0.000009189 -0.000004376 0.000000153 -0.000064838 -0.000060449 0.000000473 -0.000000281 -0.000005312 0.000003334 -0.000014055 0.000004106 0.000000360 -0.000009011 -0.000017204 -0.000000532 0.000007601 0.000016849 0.000026444 -0.000008625 0.000013114 0.000007045 -0.000007886 0.000013965 -0.000006341 -0.000002267 0.000001923 0.000011371 -0.000002595 0.000001460 -0.000011442 0.000037480 0.000022977 0.000022293 0.000001830 0.000014748 0.000000943 -0.000016683 -0.000025453 0.000010529 331.69049999999976 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227154 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.69049999999976 0 1 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25260.inp" -scrdir="/scratch/" chk=000227154-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 000227154 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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| 0.000642 0.000096 0.058847 0.013224 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.269839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2017.4717896206 288 672 288 90 90 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 0 331.69049999999976 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.378550 0.000000 6.062477 4.945473 0.000000 11.480128 2.349308 5.502108 0.000000 9.218386 5.365637 3.615892 4.252019 0.000000 8.406432 4.276169 2.457540 3.747516 1.425136 0.000000 8.503659 6.613061 3.664692 5.708873 1.478943 2.357588 0.000000 7.079535 6.515271 2.569857 6.126886 2.366960 2.392106 1.433232 0.000000 6.948181 5.133795 1.306387 5.102496 2.378159 1.497557 2.380139 1.504619 0.000000 9.116906 2.915187 3.065219 2.502914 2.480718 1.401153 3.701206 3.765589 2.609796 0.000000 10.610419 5.415817 4.865370 3.740359 1.406993 2.446288 2.636431 3.751183 3.708269 2.875684 0.000000 9.178046 7.947107 4.957196 6.837755 2.623887 3.737054 1.406556 2.465070 3.718005 5.033449 3.339440 0.000000 10.533844 2.994887 4.473820 1.422673 2.831793 2.417205 4.286214 4.755365 3.858045 1.425619 2.474473 5.430350 0.000000 6.315330 7.783370 3.306589 7.525994 3.704238 3.781392 2.469528 1.408181 2.651785 5.128113 5.039320 2.865471 6.161850 0.000000 11.193794 4.395502 5.194251 2.427767 2.425986 2.787892 3.862945 4.736202 4.268630 2.470105 1.411961 4.726306 1.425541 6.111719 0.000000 8.587153 9.013821 5.363505 8.114072 3.862054 4.738029 2.430399 2.814455 4.297287 6.114089 4.734480 1.418420 6.693341 2.461856 6.100989 0.000000 7.199747 8.944891 4.695458 8.411513 4.279013 4.757474 2.820372 2.431241 3.889533 6.154842 5.428689 2.465030 7.001197 1.418535 6.683098 1.415641 0.000000 4.646713 6.149727 1.418535 6.900864 4.792074 3.798629 4.485438 3.131616 2.419380 4.482625 6.125088 5.588141 5.892289 3.258725 6.573205 5.645706 4.659325 0.000000 4.114094 6.875406 2.463893 7.700988 5.593135 4.672361 5.190145 3.843762 3.334621 5.340736 6.917903 6.180513 6.722828 3.727119 7.390111 6.093869 5.014175 1.422528 0.000000 4.114089 6.871378 2.463705 7.700599 5.596096 4.673983 5.194309 3.847923 3.336753 5.340879 6.920628 6.185381 6.723290 3.732106 7.391744 6.099252 5.019571 1.422513 2.453767 0.000000 11.402919 1.263479 5.692406 1.401548 5.288655 4.474537 6.675725 6.846314 5.611013 3.081428 5.008864 7.912267 2.548473 8.197944 3.778020 9.106074 9.231979 7.003812 7.759912 7.758380 0.000000 2.799877 8.123353 3.754108 9.074580 6.897540 6.031356 6.343623 4.947147 4.633508 6.718454 8.253054 7.193206 8.113232 4.497912 8.775607 6.876757 5.633421 2.460093 1.411210 2.832525 9.071702 0.000000 2.799865 8.120016 3.753976 9.074276 6.899873 6.032578 6.346924 4.950272 4.634992 6.718572 8.255279 7.197257 8.113616 4.501893 8.776953 6.881367 5.638051 2.460068 2.832503 1.411204 9.070448 2.458111 0.000000 1.827877 8.662928 4.234893 9.670616 7.446092 6.587697 6.829931 5.396737 5.142208 7.291832 8.826884 7.632834 8.707208 4.820722 9.373423 7.221588 5.904394 2.818841 2.431277 2.431288 9.643832 1.408432 1.408435 0.000000 12.823031 2.456535 7.208007 2.452404 6.661666 5.960866 8.091130 8.345779 7.136495 4.582658 6.186008 9.269340 3.839222 9.709523 4.836296 10.514569 10.710897 8.498072 9.224695 9.223722 1.529344 10.516348 10.515562 11.089623 0.000000 8.730642 2.220898 2.879566 2.770249 3.472596 2.181532 4.535746 4.304672 2.914110 1.090998 3.966680 5.918423 2.194201 5.562569 3.463212 6.882143 6.735909 4.217779 5.048875 5.047600 2.814526 6.381003 6.380030 6.933698 4.335951 0.000000 11.335015 6.444492 5.794034 4.601915 2.187881 3.451183 2.972393 4.303250 4.565737 3.970535 1.094987 3.198099 3.460927 5.440180 2.174395 4.609805 5.552957 6.976144 7.730507 7.733823 5.937934 9.025165 9.027930 9.589184 7.000928 5.061530 0.000000 10.273177 8.286461 5.848329 6.890489 2.944985 4.273223 2.184329 3.465445 4.563114 5.424366 3.181538 1.095446 5.542242 3.960869 4.587686 2.184876 3.455348 6.595641 7.202814 7.207593 8.085354 8.256048 8.260089 8.718616 9.342839 6.407873 2.687733 0.000000 5.224779 8.004580 3.180896 8.054147 4.550393 4.338150 3.467020 2.184381 2.969645 5.575368 5.934240 3.958500 6.755286 1.093060 6.891669 3.450876 2.182975 2.670585 2.997832 3.002581 8.569709 3.544952 3.548805 3.772266 10.097828 5.815184 6.431076 5.053869 0.000000 12.291316 4.888316 6.283014 2.625378 3.420385 3.885753 4.788740 5.772371 5.365267 3.459381 2.172075 5.476366 2.183571 7.124616 1.097909 6.885871 7.596141 7.667703 8.472224 8.473842 4.023158 9.862560 9.863923 10.470383 4.770736 4.365388 2.493528 5.148826 7.943907 0.000000 9.329039 10.036949 6.454997 9.015693 4.784728 5.770408 3.424473 3.910175 5.391494 7.125653 5.482385 2.179432 7.605217 3.449231 6.884539 1.095789 2.175374 6.685464 7.074623 7.080186 10.068484 7.767959 7.772855 8.078679 11.442759 7.933251 5.169138 2.510845 4.348404 7.573029 0.000000 6.954772 9.924992 5.457508 9.482258 5.372648 5.796466 3.915374 3.425026 4.812186 7.185017 6.518132 3.452514 8.077365 2.179098 7.778160 2.177517 1.095068 5.170824 5.372792 5.378224 10.266362 5.733819 5.738719 5.894074 11.757209 7.706165 6.604389 4.352913 2.509604 8.687412 2.498483 0.000000 12.450966 3.221439 6.434230 1.023095 4.738468 4.493522 6.217411 6.814176 5.923489 3.382624 3.938621 7.215611 2.076342 8.222314 2.528250 8.557993 8.997204 7.844879 8.641162 8.641232 2.064212 10.026943 10.027023 10.634467 2.504577 3.773957 4.612601 7.115720 8.831628 2.273574 9.387814 10.084291 0.000000 4.976232 6.647658 2.690786 7.387808 5.411757 4.525510 5.112322 3.919160 3.377871 5.131604 6.657244 6.110897 6.437707 3.975960 7.085696 6.133708 5.196130 2.179899 1.094393 3.444116 7.471836 2.176397 3.926800 3.426142 8.907433 4.880108 7.462493 7.069045 3.459254 8.134332 7.107396 5.634646 8.297401 0.000000 4.976232 6.640237 2.690455 7.387059 5.417172 4.528460 5.119814 3.926394 3.381587 5.131840 6.662252 6.119632 6.438537 3.984258 7.088696 6.143203 5.205378 2.179862 3.444101 1.094387 7.468980 3.926814 2.176411 3.426158 8.905611 4.877736 7.468576 7.077684 3.466566 8.137301 7.117230 5.643852 8.297502 4.346051 0.000000 2.929667 8.807962 4.639295 9.779205 7.632255 6.808882 7.053901 5.707700 5.460348 7.477959 8.963051 7.833434 8.841664 5.198934 9.490115 7.456072 6.216374 3.452772 2.179207 3.926382 9.756748 1.093889 3.447169 2.177989 11.172037 7.137956 9.708015 8.880091 4.275853 10.560769 8.288922 6.227404 10.720503 2.512534 5.020648 0.000000 2.929632 8.802541 4.639114 9.778720 7.635983 6.810802 7.059142 5.712481 5.462576 7.478158 8.966675 7.839997 8.842298 5.205006 9.492323 7.463569 6.223771 3.452743 3.926359 2.179196 9.754706 3.447161 1.093887 2.177982 11.170750 7.136434 9.712557 8.886721 4.281481 10.563027 8.297011 6.235353 10.720649 5.020633 2.512555 4.347384 0.000000 13.396555 3.168649 7.726473 2.773813 6.930099 6.345401 8.374016 8.719104 7.577013 5.016031 6.339952 9.492565 4.141911 10.093929 4.971218 10.770220 11.038894 9.035649 9.650968 9.880654 2.187843 10.969928 11.172949 11.653779 1.105966 4.879515 7.076179 9.495873 10.530335 4.768960 11.663346 12.096067 2.585971 9.219132 9.640406 11.553943 11.893053 0.000000 12.832433 2.564721 7.508077 3.369903 7.436293 6.583515 8.818656 8.926662 7.618516 5.182565 7.098427 10.059747 4.671840 10.247614 5.795232 11.248918 11.334261 8.707444 9.394349 9.382422 2.147927 10.617812 10.607331 11.159594 1.099138 4.720535 7.969467 10.213712 10.535088 5.819750 12.215809 12.351659 3.573156 9.107244 9.085398 11.252939 11.235469 1.791374 0.000000 13.428021 3.194011 7.741409 2.744604 6.909551 6.338393 8.356986 8.714028 7.579845 5.012133 6.305507 9.469364 4.118561 10.091577 4.931952 10.751726 11.029636 9.055873 9.898161 9.678724 2.191154 11.194839 11.001013 11.681907 1.105903 4.890871 7.034544 9.464719 10.535166 4.715621 11.641156 12.088825 2.530798 9.651760 9.249163 11.912888 11.589163 1.791123 1.792436 0.000000 C21H15ClN2O 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 0 331.69049999999976 AuxInfo=1/0/N:25,16,17,12,14,22,23,19,20,15,11,10,21,24,18,13,7,5,8,6,9,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:40ClO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s3s6s8;s6;s5;s7;s4s10;s8;s11s13;s12;s14s16;s3;s18;s18;s2s4;s19;s20;s1s22s23;s21;s10;s11;s12;s14;s15;s16;s17;s4;s19;s20;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2847315 0.1044644 0.0786378 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= 17020 NPrTT= 87305 LenC2= 13859 LenP2D= 43254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.34D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1452.26908375749 -1452.21388962665 0.055194130842 -1452.49052985878 -0.276640232139 -1452.46283401571 0.027695843078 -1452.62198060371 -0.159146588004 -1452.64415598718 -0.022175383473 -1452.64809053850 -0.003934551315 -1452.64895354465 -0.000863006149 -1452.64909198043 -0.000138435778 -1452.64909895166 -0.000006971231 -1452.64918637899 -0.000087427336 -1452.64918543784 0.000000941156 -1452.64918687947 -0.000001441636 -1452.64918703351 -0.000000154036 -1452.64918707867 -0.000000045162 -1452.64918708364 -0.000000004970 -1452.64918708389 -0.000000000246 -1452.64918708388 0.000000000007 -1452.64918708384 0.000000000045 -1452.64918708387 -0.000000000032 -1452.64918708 20 1.446398690445e+03 -7.436776384010e+03 2.520256716861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047240. 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= 41616 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= 1.78D-14 1.00D-09 XBig12= 1.01D+03 1.54D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.24D+02 4.62D+00. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.59D+00 1.67D-01. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.46D-03 6.00D-03. 105 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.18D-07 5.36D-05. 20 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 4.69D-11 5.46D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 6.50D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 608 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.816 11.868 299.799 -0.103 0.053 138.698 755.785 1.909 612.868 -0.210 0.314 260.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4655.200S Mon Jan 8 06:13:06 2018 -100.69518 -18.74704 -14.05385 -14.01365 -10.01770 -9.97095 -9.96888 -9.95939 -9.94995 -9.92822 -9.92643 -9.92395 -9.92394 -9.92324 -9.92192 -9.92080 -9.91964 -9.91937 -9.91867 -9.91866 -9.91697 -9.91384 -9.91382 -9.91318 -9.91222 -9.17420 -6.99992 -6.98620 -6.98599 -0.96102 -0.87521 -0.87167 -0.81671 -0.79947 -0.78017 -0.75410 -0.73512 -0.70572 -0.68978 -0.68797 -0.68747 -0.66604 -0.65497 -0.61408 -0.59229 -0.56284 -0.56057 -0.55541 -0.54510 -0.52228 -0.51722 -0.48975 -0.48237 -0.45856 -0.44020 -0.43089 -0.42842 -0.42632 -0.41671 -0.41136 -0.40703 -0.40248 -0.39545 -0.39351 -0.38612 -0.38443 -0.38103 -0.37057 -0.35773 -0.35478 -0.35291 -0.34346 -0.33916 -0.33317 -0.32786 -0.32334 -0.31601 -0.31132 -0.30453 -0.29049 -0.28426 -0.26203 -0.24457 -0.24446 -0.23993 -0.23572 -0.23083 -0.21229 -0.19493 -0.18676 -0.11182 -0.07307 -0.04771 -0.04333 -0.03723 -0.03586 -0.00849 -0.00161 0.01529 0.03542 0.08002 0.08610 0.09222 0.09405 0.10262 0.10433 0.11097 0.11610 0.12177 0.12415 0.12814 0.13447 0.13935 0.14697 0.15374 0.15483 0.16114 0.16594 0.17000 0.17190 0.17648 0.18667 0.19531 0.20196 0.20978 0.21401 0.21860 0.23124 0.23466 0.24183 0.24654 0.24665 0.25357 0.26292 0.26477 0.26695 0.27224 0.27847 0.27943 0.29655 0.29767 0.30217 0.30354 0.30551 0.31122 0.31373 0.31859 0.32570 0.32782 0.33494 0.34275 0.34598 0.34854 0.35305 0.35584 0.36000 0.36663 0.37026 0.37126 0.37485 0.37757 0.38631 0.38753 0.39136 0.39401 0.40285 0.40639 0.40980 0.41014 0.41649 0.42205 0.42535 0.42990 0.44094 0.44257 0.44613 0.46507 0.46746 0.48886 0.49548 0.49737 0.50047 0.50564 0.51069 0.52301 0.52437 0.53490 0.55422 0.56261 0.56813 0.57097 0.59472 0.59613 0.60374 0.61077 0.61465 0.61862 0.62366 0.63795 0.64109 0.64855 0.65649 0.67034 0.67638 0.69234 0.70376 0.71536 0.74621 0.75612 0.76016 0.76423 0.76801 0.79008 0.79353 0.80984 0.82351 0.83769 0.85687 0.86809 0.89490 0.91377 0.91783 0.91996 0.94656 0.94800 0.95627 0.96168 0.97159 0.98029 0.99917 1.01602 1.02426 1.04110 1.04150 1.04224 1.07280 1.09315 1.12717 1.13581 1.14457 1.15762 1.16232 1.16531 1.18322 1.20860 1.21616 1.22348 1.24417 1.25547 1.27936 1.32570 1.32941 1.38731 1.41018 1.44422 1.46430 1.47851 1.54309 1.67705 5.88277 5.91234 5.91825 8.81140 22.24687 22.33179 22.40203 22.44210 22.51633 22.52693 22.56658 22.56920 22.58785 22.60184 22.61085 22.62387 22.63895 22.67814 22.67892 22.71661 22.72362 22.74318 22.76567 22.79030 22.81363 31.48361 31.57440 41.53530 217.71257 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 Cl O N N 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 -0.068785 -0.246229 0.015524 -0.450780 0.251180 0.311731 0.250666 0.277539 -0.509800 -0.573691 -0.397028 -0.419769 0.533908 -0.383731 -0.486078 -0.223702 -0.266799 0.323813 -0.367047 -0.367004 0.208940 -0.192786 -0.192697 -0.126441 -0.800436 0.357149 0.247992 0.247852 0.283481 0.221933 0.231161 0.235555 0.310763 0.254719 0.254715 0.254051 0.254039 0.238698 0.271837 0.235555 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C -0.068785 -0.246229 0.015524 -0.140018 0.251180 0.311731 0.250666 0.277539 -0.509800 -0.216542 -0.149036 -0.171917 0.533908 -0.100250 -0.264145 0.007459 -0.031243 0.323813 -0.112328 -0.112289 0.208940 0.061265 0.061342 -0.126441 -0.054346 0.00000 -2.47915573e+00 1.80494333e+00 6.33617356e-03 4.22816011e+02 1.18681722e+01 2.99799079e+02 -1.02799087e-01 5.30476778e-02 1.38698095e+02 -75.6936 -30.3290 -4.1041 -2.7635 -2.4384 -0.0010 -0.0009 0.0004 28.7454 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 -75.6904 -30.2335 28.7429 36.1625 38.6422 59.4838 79.9985 101.9098 122.2167 123.6709 147.6567 165.4032 207.4209 225.9544 262.2665 280.1461 293.5846 347.1252 347.9063 390.6973 397.3994 400.5615 427.2787 434.4668 463.2871 476.4987 512.0422 521.2469 540.4176 546.4332 572.1470 603.5347 626.4924 628.1246 640.5418 641.0624 662.0925 680.9646 701.6666 718.5057 743.7493 757.3585 797.9276 800.5522 815.7821 825.0120 827.2364 842.3417 854.0565 899.4055 928.3700 936.5204 951.0470 951.6201 962.0168 962.0704 973.8373 988.2525 991.9610 994.2704 1005.2545 1030.8951 1034.2291 1068.8909 1075.6298 1101.4206 1116.3066 1142.8620 1169.6163 1176.1466 1188.4597 1208.5013 1224.5114 1237.5030 1274.5763 1279.7866 1285.3816 1307.3983 1343.1548 1367.5206 1376.6119 1387.5200 1397.6535 1439.6998 1445.8663 1451.9913 1458.4912 1468.1723 1469.4307 1489.7772 1511.5255 1567.5197 1590.6268 1593.0584 1602.0685 1609.5708 1626.9051 1637.4249 1660.0527 2987.8548 3072.7484 3113.1832 3128.2886 3137.3058 3142.6410 3148.1488 3151.1706 3151.6430 3158.9149 3171.4076 3175.1370 3176.8218 3195.3811 3520.0243 1.0440 4.1175 9.8492 6.5701 5.6098 4.6271 6.7410 4.2850 7.0884 5.0402 4.1519 7.2095 6.1842 5.2174 6.6283 4.1386 7.7369 6.2874 4.3424 9.1093 3.5981 3.1714 4.8719 3.7486 3.5596 4.3303 4.4108 5.4399 4.5434 4.6379 3.0889 3.2195 6.3232 7.7982 1.2473 5.7068 6.0706 3.7108 4.0670 5.1916 5.3634 1.3911 2.6778 4.7674 1.2530 1.8539 2.8092 1.8492 5.6759 1.6124 6.4232 1.3407 1.4196 1.3658 1.4390 2.4960 1.4826 2.9572 4.2447 1.3499 2.7604 1.6615 1.9846 2.7631 3.1410 1.3367 1.9297 1.6250 1.2942 1.1321 1.7965 2.3093 2.3774 2.8616 2.0048 1.6863 1.2570 2.1081 5.2363 5.9309 1.2603 3.8911 3.9517 1.9027 2.0465 1.5845 2.5951 1.0471 3.7057 3.8587 2.0129 7.8343 6.3698 6.7899 6.9516 7.1288 7.3549 5.2307 12.1012 1.0384 1.0983 1.0886 1.0863 1.0979 1.0914 1.0953 1.0885 1.0883 1.0958 1.0965 1.0976 1.0973 1.0936 1.0764 0.0035 0.0022 0.0048 0.0051 0.0049 0.0096 0.0254 0.0262 0.0624 0.0454 0.0533 0.1162 0.1568 0.1569 0.2686 0.1914 0.3929 0.4464 0.3097 0.8193 0.3348 0.2998 0.5241 0.4169 0.4501 0.5793 0.6814 0.8708 0.7818 0.8159 0.5958 0.6909 1.4622 1.8127 0.3015 1.3818 1.5679 1.0138 1.1797 1.5791 1.7480 0.4701 1.0045 1.8001 0.4913 0.7435 1.1326 0.7731 2.4393 0.7685 3.2617 0.6928 0.7565 0.7287 0.7846 1.3611 0.8284 1.7016 2.4608 0.7863 1.6435 1.0404 1.2507 1.8600 2.1411 0.9554 1.4168 1.2505 1.0431 0.9227 1.4950 1.9871 2.1002 2.5819 1.9189 1.6273 1.2236 2.1230 5.5658 6.5349 1.4071 4.4137 4.5482 2.3237 2.5207 1.9682 3.2524 1.3298 4.7143 5.0459 2.7095 11.3416 9.4953 10.1526 10.5123 10.8815 11.4697 8.2629 19.6482 5.4617 6.1100 6.2165 6.2634 6.3667 6.3504 6.3959 6.3685 6.3690 6.4425 6.4978 6.5195 6.5247 6.5791 7.8583 0.0140 0.1096 0.1834 0.9444 2.9620 8.9551 1.7277 0.0344 0.0927 0.4206 0.3278 6.6326 0.4699 0.1015 0.9385 1.3939 0.3909 3.6305 0.1091 4.3524 0.9124 0.4150 1.8760 0.1679 8.9170 29.0193 7.0893 3.0142 26.8854 4.8142 3.6935 10.7686 4.3471 3.1751 51.1225 14.2103 17.4717 1.2189 7.4768 3.3336 1.0844 83.8098 14.2549 15.5924 0.6796 46.4368 16.8355 31.4869 24.8633 0.1092 3.8241 1.2033 0.4004 0.2422 1.0952 35.0182 24.4873 22.7552 50.5658 0.0335 2.0510 7.6388 4.1707 41.5842 10.1507 13.1194 26.1632 31.4653 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