Gaussian 09 GINC-KIMIK2022 CBGUSER 000064025 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 325.66449999999975 0 1 AuxInfo=1/0/N:20,21,17,16,23,24,19,15,14,18,13,7,22,12,9,8,11,10,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42ClO1O1NNNCC3C3C3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s8;s2s5s9;s3s4;s5;s6s11;s8;s9;s14;s15s16;s12;s12;s6;s6;s1s18;s19;s22s23;s7;s7;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10498.inp" -scrdir="/scratch/" chk=000064025.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 000064025 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 22 10 11 7 8 11 7 10 12 13 20 21 25 26 9 14 10 15 13 18 19 27 28 16 29 17 30 17 31 32 22 33 23 34 35 36 37 38 39 40 24 24 41 42 1.721 1.2291 1.2334 1.4673 1.4313 1.4058 1.4612 1.3996 1.4438 1.4453 1.4686 1.4685 1.0943 1.0971 1.4037 1.4065 1.486 1.4066 1.5125 1.3917 1.3917 1.0959 1.0958 1.3973 1.0858 1.3916 1.0871 1.3874 1.0863 1.0858 1.3949 1.0864 1.3946 1.0847 1.0923 1.0969 1.0971 1.096 1.0957 1.0956 1.395 1.3948 1.0862 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 10 13 13 20 4 4 4 5 5 25 4 4 9 8 8 10 2 2 5 3 3 4 5 5 18 6 6 6 11 11 27 8 8 16 9 9 17 14 14 17 15 15 16 12 12 22 12 12 23 6 6 6 35 35 36 6 6 6 38 38 39 1 1 18 19 19 24 22 22 23 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 10 12 12 20 21 21 5 25 26 25 26 26 9 14 14 10 15 15 5 9 9 4 13 13 18 19 19 11 27 28 27 28 28 16 29 29 17 30 30 17 31 31 16 32 32 22 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 24 24 24 41 41 23 42 42 115.3903 122.0183 122.5235 119.5087 118.3696 121.5754 111.0803 111.086 109.7806 115.8466 106.7843 107.402 108.9556 108.3288 109.3949 119.8825 122.0798 117.9982 121.7233 120.3755 117.8394 125.8243 117.8779 116.29 125.6146 118.2418 116.1317 119.8213 119.7159 120.4627 106.0974 111.7351 111.1409 110.9795 107.727 109.0692 121.3433 121.4278 117.213 120.5795 121.4013 118.0189 120.0846 119.8708 120.0431 119.613 120.163 120.2237 119.7626 121.8591 118.3545 119.7723 122.9423 117.1893 114.4137 111.7817 109.7875 108.3122 104.7005 107.3983 112.0696 110.3936 110.6117 108.3964 108.5384 106.6479 120.0055 119.9957 119.9988 120.0073 120.0344 119.9533 119.9963 120.8034 119.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 10 10 10 12 12 12 7 7 12 12 7 7 10 10 20 20 20 21 21 21 13 13 13 21 21 21 13 13 13 20 20 20 4 4 14 14 4 4 9 9 8 8 15 15 8 8 10 10 3 3 3 4 4 4 5 5 19 19 5 5 18 18 8 8 29 29 9 9 30 30 14 14 31 31 12 12 33 33 12 12 34 34 1 1 18 18 19 19 41 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 7 7 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 25 26 5 25 26 9 14 9 14 3 13 3 13 4 25 26 4 25 26 2 9 2 9 18 19 18 19 11 27 28 11 27 28 35 36 37 35 36 37 38 39 40 38 39 40 10 15 10 15 16 29 16 29 2 5 2 5 17 30 17 30 6 27 28 6 27 28 22 33 22 33 23 34 23 34 17 31 17 31 16 32 16 32 15 32 15 32 1 24 1 24 24 41 24 41 23 42 23 42 22 42 22 42 -38.2672 -159.8085 82.9319 144.6584 23.117 -94.1426 18.828 -158.8394 -164.1139 18.2187 -150.0066 28.7061 33.1281 -148.1592 35.9546 156.3288 -84.7463 -152.3858 -32.0115 86.9134 166.2266 -12.7294 -5.1574 175.8866 -21.4091 158.5177 150.0698 -30.0033 -59.9998 61.0788 -176.8312 177.4966 -61.4249 60.6651 67.5517 -56.0185 -175.0948 -169.1922 67.2375 -51.8388 62.2832 -58.6503 -176.4496 -60.9695 178.097 60.2977 4.28 -178.6416 -177.9584 -0.88 178.5679 0.0649 0.8585 -177.6445 173.2402 -7.7174 -3.9094 175.133 0.4002 -179.3594 177.59 -2.1696 -29.9937 -151.5577 89.1068 151.1943 29.6302 -89.7053 179.9262 -1.8781 -0.0002 178.1956 -179.9231 -3.5902 0.0033 176.3362 -0.3428 -179.9048 178.2209 -1.3411 0.1367 179.9506 179.9042 -0.2818 -0.1661 -179.98 179.3951 -0.4188 -179.9727 -0.004 1.7686 -178.2627 -0.0024 179.1835 -176.5428 2.6431 179.9737 0.1664 0.005 -179.8024 -0.0018 179.8086 -179.1884 0.6221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 86462 LenC2= 14392 LenP2D= 44894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.05D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00337 0.00754 0.00788 0.01082 0.01120 0.01167 0.01283 0.01436 0.01629 0.01685 0.01772 0.01899 0.01941 0.02049 0.02074 0.02103 0.02152 0.02156 0.02160 0.02161 0.02165 0.02176 0.02186 0.02188 0.02201 0.02210 0.02242 0.02300 0.03551 0.04122 0.05156 0.05690 0.06704 0.06994 0.07093 0.07146 0.07509 0.07594 0.09793 0.10261 0.10951 0.13626 0.15080 0.15544 0.15963 0.15986 0.15993 0.15998 0.15999 0.16000 0.16002 0.16011 0.16021 0.16040 0.16119 0.16174 0.18324 0.18826 0.19199 0.20032 0.21715 0.21992 0.22201 0.22619 0.23417 0.23879 0.24507 0.24773 0.24837 0.25011 0.25201 0.26890 0.27073 0.28162 0.31540 0.32677 0.33570 0.33735 0.33983 0.34080 0.34092 0.34106 0.34150 0.34181 0.34193 0.34359 0.34501 0.34873 0.35148 0.35157 0.35231 0.35246 0.35249 0.35307 0.35364 0.35433 0.35558 0.35907 0.37483 0.38937 0.39440 0.40648 0.41403 0.42275 0.42742 0.43148 0.44075 0.45439 0.45568 0.46083 0.46316 0.46426 0.46535 0.47075 0.47333 0.48107 0.55710 0.87966 0.90483 RFO step: Lambda=-1.01404693D-07. 1 2 0.00097548 0.00000034 0.00000028 0.00000023 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 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 3.45247 2.39324 2.37836 2.78344 2.71483 2.68187 2.80574 2.67689 2.71126 2.76568 2.79223 2.79019 2.06875 2.09500 2.69993 2.67574 2.83098 2.67706 2.92334 2.68596 2.68559 2.13015 2.09400 2.66542 2.05978 2.65817 2.06855 2.67724 2.07017 2.06847 2.65722 2.06689 2.66190 2.06084 2.07920 2.11794 2.08586 2.11687 2.08793 2.08633 2.65566 2.67490 2.06903 2.06559 1.95780 2.16704 2.15569 2.02739 2.09790 2.15173 1.99150 1.95538 1.96620 1.93341 1.92785 1.88835 1.89957 1.91526 1.89912 2.03325 2.15666 2.09306 2.12866 2.08810 2.06096 2.14571 2.13592 2.00104 2.11394 2.14733 2.02181 2.08815 2.11046 2.08442 1.97851 1.96066 1.88233 1.88729 1.89019 1.86007 2.08465 2.09201 2.10650 2.10260 2.05515 2.12503 2.11221 2.07761 2.09336 2.08526 2.09879 2.09906 2.07798 2.12317 2.08114 2.09064 2.09147 2.10096 1.91059 1.96938 1.90359 1.90745 1.88478 1.88610 1.98503 1.92129 1.90422 1.88818 1.88034 1.88172 2.06205 2.08097 2.14010 2.12095 2.08230 2.07990 2.05199 2.11129 2.11990 -1.02877 -3.13489 1.07127 2.03678 -0.06933 -2.14636 0.50817 -2.61129 -2.55796 0.60576 -3.11625 0.04086 -0.05912 3.09799 0.89167 3.01449 -1.19226 -2.36514 -0.24232 1.83411 2.94538 -0.22999 -0.07707 3.03075 -0.48377 2.63915 2.53407 -0.62619 -1.18774 0.95826 3.00290 2.83494 -1.30225 0.74239 1.02638 -1.10187 3.08509 -3.00172 1.15321 -0.94301 1.14165 -0.98037 -3.04199 -1.13194 3.02923 0.96760 0.16471 -3.09123 -2.99816 0.02908 3.08781 -0.06130 -0.03093 3.10315 2.79549 -0.31254 -0.23346 2.94170 -0.00547 -3.11721 3.02618 -0.08556 0.04346 -2.14250 2.13152 -3.11398 0.98325 -1.02591 3.09836 -0.08881 -0.02484 3.07117 -3.11115 0.04673 0.01181 -3.11350 0.00946 -3.12922 -3.12456 0.01995 -0.01593 3.13877 3.09459 -0.03389 0.01406 -3.14064 -3.13047 -0.00199 -3.13425 0.01954 0.05181 -3.07759 0.00748 3.13954 3.13270 -0.01843 -3.12987 0.00759 -0.00060 3.13686 -0.01309 3.13265 3.13803 0.00059 0.00003 -0.00005 0.00001 0.00001 0.00004 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00003 -0.00001 0.00001 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00000 0.00008 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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-0.00007 0.00008 0.00002 0.00009 0.00016 0.00010 -0.00016 -0.00009 -0.00015 -0.00010 -0.00015 -0.00009 0.00010 0.00006 0.00012 -0.00011 -0.00012 -0.00007 -0.00035 -0.00036 -0.00032 -0.00007 -0.00006 -0.00014 -0.00013 0.00007 0.00011 0.00015 0.00019 -0.00041 -0.00007 -0.00042 -0.00008 0.00004 -0.00003 0.00005 -0.00001 -0.00006 -0.00018 0.00002 -0.00019 -0.00031 -0.00011 0.00002 0.00019 0.00008 0.00025 -0.00010 -0.00026 -0.00016 -0.00032 -0.00008 -0.00009 -0.00012 -0.00013 0.00003 0.00004 0.00010 0.00011 -0.00001 -0.00002 0.00000 -0.00001 0.00013 0.00006 -0.00004 -0.00011 0.00010 0.00012 0.00027 0.00028 -0.00018 -0.00017 -0.00012 -0.00010 0.00003 0.00002 0.00002 0.00001 0.00023 -0.00007 0.00000 0.00000 0.00010 -0.00002 0.00006 0.00005 0.00002 -0.00019 -0.00009 -0.00010 0.00002 0.00002 -0.00006 -0.00004 0.00020 -0.00006 0.00000 0.00000 0.00001 0.00016 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00005 0.00000 0.00006 0.00004 0.00000 -0.00005 0.00003 -0.00001 0.00001 -0.00024 0.00028 -0.00007 -0.00015 -0.00004 0.00016 0.00014 0.00003 0.00011 -0.00008 0.00007 0.00003 0.00007 -0.00001 -0.00008 -0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00001 0.00016 -0.00012 -0.00004 -0.00001 0.00014 -0.00013 -0.00006 0.00001 0.00004 0.00025 0.00008 0.00003 -0.00021 -0.00009 -0.00009 0.00000 0.00004 -0.00003 -0.00003 0.00014 -0.00011 -0.00008 0.00010 -0.00002 0.00005 -0.00001 -0.00004 -0.00006 0.00004 0.00003 0.00000 0.00009 -0.00009 0.00006 0.00001 0.00004 -0.00004 -0.00003 -0.00006 0.00004 0.00003 0.00003 -0.00004 0.00000 -0.00006 -0.00003 -0.00003 0.00007 -0.00004 0.00006 -0.00002 0.00000 0.00005 -0.00005 -0.00062 -0.00070 -0.00066 -0.00111 -0.00120 -0.00116 0.00046 0.00043 0.00093 0.00090 0.00000 0.00003 -0.00055 -0.00052 0.00044 0.00052 0.00046 0.00018 0.00027 0.00020 0.00019 -0.00010 0.00046 0.00017 0.00014 0.00002 -0.00015 -0.00027 0.00002 0.00000 -0.00004 -0.00029 -0.00031 -0.00036 -0.00015 -0.00016 -0.00012 0.00012 0.00011 0.00015 -0.00022 -0.00021 -0.00017 -0.00054 -0.00053 -0.00049 -0.00022 -0.00011 -0.00019 -0.00008 0.00013 0.00020 0.00011 0.00018 -0.00026 0.00002 -0.00037 -0.00009 0.00000 -0.00004 0.00011 0.00007 -0.00040 -0.00052 -0.00027 -0.00043 -0.00055 -0.00030 0.00009 0.00027 0.00020 0.00038 -0.00016 -0.00039 -0.00028 -0.00051 -0.00005 -0.00010 -0.00012 -0.00017 0.00005 0.00005 0.00010 0.00010 -0.00003 -0.00002 0.00002 0.00002 0.00009 0.00003 -0.00009 -0.00015 0.00012 0.00015 0.00036 0.00040 -0.00024 -0.00013 -0.00019 -0.00008 0.00011 0.00000 0.00007 -0.00003 3.45270 2.39317 2.37835 2.78344 2.71493 2.68185 2.80580 2.67694 2.71128 2.76549 2.79215 2.79008 2.06877 2.09502 2.69987 2.67570 2.83118 2.67699 2.92334 2.68595 2.68560 2.13031 2.09399 2.66545 2.05980 2.65820 2.06854 2.67729 2.07016 2.06849 2.65721 2.06688 2.66193 2.06082 2.07925 2.11800 2.08586 2.11692 2.08797 2.08634 2.65561 2.67493 2.06902 2.06560 1.95756 2.16731 2.15562 2.02724 2.09786 2.15189 1.99164 1.95541 1.96632 1.93333 1.92792 1.88838 1.89964 1.91525 1.89904 2.03322 2.15663 2.09313 2.12866 2.08809 2.06098 2.14587 2.13580 2.00099 2.11393 2.14747 2.02168 2.08809 2.11048 2.08446 1.97875 1.96074 1.88236 1.88709 1.89010 1.85998 2.08464 2.09205 2.10647 2.10257 2.05529 2.12492 2.11213 2.07771 2.09334 2.08531 2.09878 2.09902 2.07792 2.12322 2.08117 2.09064 2.09156 2.10088 1.91065 1.96940 1.90363 1.90741 1.88475 1.88604 1.98507 1.92132 1.90425 1.88814 1.88035 1.88167 2.06201 2.08094 2.14017 2.12092 2.08236 2.07988 2.05199 2.11134 2.11985 -1.02939 -3.13559 1.07061 2.03567 -0.07052 -2.14751 0.50863 -2.61085 -2.55703 0.60667 -3.11624 0.04089 -0.05967 3.09747 0.89211 3.01501 -1.19181 -2.36495 -0.24205 1.83432 2.94557 -0.23009 -0.07661 3.03092 -0.48363 2.63918 2.53392 -0.62646 -1.18772 0.95826 3.00286 2.83464 -1.30256 0.74203 1.02623 -1.10204 3.08497 -3.00160 1.15332 -0.94286 1.14143 -0.98057 -3.04216 -1.13248 3.02870 0.96711 0.16449 -3.09134 -2.99836 0.02900 3.08794 -0.06109 -0.03083 3.10333 2.79523 -0.31252 -0.23383 2.94161 -0.00547 -3.11725 3.02629 -0.08549 0.04306 -2.14302 2.13126 -3.11440 0.98270 -1.02621 3.09845 -0.08854 -0.02464 3.07156 -3.11131 0.04633 0.01154 -3.11401 0.00940 -3.12932 -3.12469 0.01978 -0.01588 3.13882 3.09469 -0.03379 0.01404 -3.14066 -3.13045 -0.00197 -3.13416 0.01957 0.05172 -3.07773 0.00760 3.13969 3.13306 -0.01803 -3.13012 0.00745 -0.00079 3.13678 -0.01298 3.13266 3.13810 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.003924 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399604e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 22 10 11 7 8 11 7 10 12 13 20 21 25 26 9 14 10 15 13 18 19 27 28 16 29 17 30 17 31 32 22 33 23 34 35 36 37 38 39 40 24 24 41 42 1.827 1.2665 1.2586 1.4729 1.4366 1.4192 1.4847 1.4165 1.4347 1.4635 1.4776 1.4765 1.0947 1.1086 1.4287 1.4159 1.4981 1.4166 1.547 1.4213 1.4212 1.1272 1.1081 1.4105 1.09 1.4066 1.0946 1.4167 1.0955 1.0946 1.4061 1.0938 1.4086 1.0906 1.1003 1.1208 1.1038 1.1202 1.1049 1.104 1.4053 1.4155 1.0949 1.0931 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 8 7 7 10 13 13 20 4 4 4 5 5 25 4 4 9 8 8 10 2 2 5 3 3 4 5 5 18 6 6 6 11 11 27 8 8 16 9 9 17 14 14 17 15 15 16 12 12 22 12 12 23 6 6 6 35 35 36 6 6 6 38 38 39 1 1 18 19 19 24 22 22 23 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 8 11 11 10 12 12 20 21 21 5 25 26 25 26 26 9 14 14 10 15 15 5 9 9 4 13 13 18 19 19 11 27 28 27 28 28 16 29 29 17 30 30 17 31 31 16 32 32 22 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 18 24 24 24 41 41 23 42 42 112.1739 124.162 123.5118 116.161 120.2007 123.2851 114.1046 112.0347 112.6552 110.7765 110.4575 108.1944 108.8372 109.7362 108.8117 116.4967 123.5678 119.9235 121.9631 119.6392 118.0845 122.9403 122.3792 114.6509 121.1196 123.0329 115.8411 119.6421 120.9207 119.4286 113.36 112.3376 107.8494 108.1339 108.2997 106.5742 119.4414 119.8636 120.6936 120.4703 117.7514 121.7554 121.0207 119.0384 119.9408 119.4767 120.2519 120.2672 119.0597 121.649 119.2406 119.7848 119.8321 120.3764 109.4687 112.8373 109.0675 109.2888 107.99 108.0658 113.7338 110.082 109.104 108.1848 107.7358 107.8149 118.1466 119.2309 122.6188 121.5216 119.3068 119.1694 117.5703 120.9681 121.4611 -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 = 0.0001|-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 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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 10 10 10 12 12 12 7 7 12 12 7 7 10 10 20 20 20 21 21 21 13 13 13 21 21 21 13 13 13 20 20 20 4 4 14 14 4 4 9 9 8 8 15 15 8 8 10 10 3 3 3 4 4 4 5 5 19 19 5 5 18 18 8 8 29 29 9 9 30 30 14 14 31 31 12 12 33 33 12 12 34 34 1 1 18 18 19 19 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 7 7 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 25 26 5 25 26 9 14 9 14 3 13 3 13 4 25 26 4 25 26 2 9 2 9 18 19 18 19 11 27 28 11 27 28 35 36 37 35 36 37 38 39 40 38 39 40 10 15 10 15 16 29 16 29 2 5 2 5 17 30 17 30 6 27 28 6 27 28 22 33 22 33 23 34 23 34 17 31 17 31 16 32 16 32 15 32 15 32 1 24 1 24 24 41 24 41 23 42 23 42 22 42 22 -58.9444 -179.6157 61.3792 116.6992 -3.9721 -122.9772 29.1162 -149.6157 -146.5605 34.7076 -178.5477 2.3412 -3.3873 177.5016 51.0892 172.7176 -68.3116 -135.5123 -13.8839 105.0869 168.758 -13.1773 -4.4158 173.649 -27.7179 151.2124 145.1917 -35.8781 -68.0524 54.9042 172.0534 162.43 -74.6135 42.5357 58.8074 -63.1327 176.7628 -171.9858 66.0741 -54.0304 65.4117 -56.1708 -174.2933 -64.8556 173.5619 55.4394 9.437 -177.1147 -171.7821 1.6662 176.9182 -3.5121 -1.7723 177.7974 160.1698 -17.9071 -13.3762 168.5469 -0.3134 -178.6031 173.3874 -4.9022 2.49 -122.756 122.1272 -178.4177 56.3362 -58.7805 177.5231 -5.0884 -1.4232 175.9653 -178.2557 2.6772 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.66449999999975 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6.109543 7.250019 7.235239 7.958697 1.100265 3.399226 8.270577 8.913378 9.073090 4.824078 5.504357 3.061231 3.744825 3.960628 8.313218 6.391361 8.238444 6.857821 8.112866 0.000000 8.173702 8.684042 3.762451 4.706587 6.553394 2.173670 5.257323 5.841742 7.109278 7.467809 3.591887 7.134036 2.811743 6.020742 8.295596 7.385233 8.421176 6.968272 8.180377 1.120766 2.817586 7.864459 8.951714 8.825234 4.719142 5.611535 2.615532 3.761131 5.295094 9.241285 7.767415 9.453508 6.433170 8.563679 1.811460 0.000000 9.169417 9.271470 3.805690 5.412623 7.306406 2.113578 6.206382 6.444955 7.734497 8.120997 4.047269 7.854476 3.404325 6.502172 8.869808 7.821985 8.916070 7.881308 8.676757 1.103790 2.658624 8.693579 9.423785 9.445774 5.730536 6.777865 3.764412 4.195387 5.702713 9.829538 8.120099 9.920094 7.553488 8.925113 1.783006 1.800481 0.000000 6.436175 8.483575 4.918754 5.274304 6.235848 2.183189 5.311257 6.669189 7.617307 7.444040 4.304436 6.257340 2.804827 7.333024 8.984899 8.739710 9.487158 5.838738 7.087651 2.820497 1.120197 6.310594 7.477862 7.131185 4.396046 5.940253 2.778587 2.935223 6.904912 9.741828 9.366916 10.576833 5.528323 7.662596 3.842723 2.721980 3.109131 0.000000 6.316510 7.672336 4.574460 4.965309 5.643553 2.126297 5.075689 6.286125 7.083565 6.770681 4.003179 5.543379 2.670881 7.059147 8.436132 8.408559 9.030200 5.410295 6.072077 3.410142 1.104885 5.795625 6.425284 6.305674 4.269033 5.962483 3.233788 2.285717 6.769591 9.114488 9.104953 10.103708 5.438846 6.524343 4.220724 3.839013 3.647769 1.802259 0.000000 7.848409 9.077142 4.806706 5.831110 7.031954 2.113288 6.224350 7.090411 8.120747 8.073451 4.596416 7.142704 3.382703 7.570844 9.412926 8.940287 9.784440 7.008632 7.759000 2.669699 1.104041 7.480022 8.192530 8.070556 5.480882 6.999709 3.855394 3.549098 7.034745 10.215873 9.464320 10.843282 6.878274 8.144112 3.639289 3.133686 2.391509 1.796452 1.784959 0.000000 4.966960 4.647448 8.231519 6.739081 4.647433 8.082186 5.892684 7.216523 6.521375 5.096946 7.320580 3.437032 7.129325 8.557696 7.381358 9.209289 8.697083 3.914192 2.166291 9.479162 8.014746 3.406686 1.094885 2.170974 5.808790 6.587150 7.464705 6.103432 9.198629 7.132704 10.271171 9.441806 5.006134 2.496117 9.709343 9.833878 10.173007 8.289704 7.090196 8.856378 0.000000 2.934451 6.160951 8.967443 7.381172 5.381942 8.157127 6.240685 8.188096 7.707617 6.292851 7.864744 3.947783 7.246063 9.591260 8.771895 10.445173 10.088786 3.454109 3.458596 9.504829 7.767464 2.179571 2.193962 1.093063 5.792015 6.779951 7.281352 6.222853 10.100441 8.645111 11.517884 10.935922 4.335993 4.358325 9.954562 9.613319 10.196332 7.716009 6.888725 8.645620 2.519737 0.000000 0.2454596 0.1563825 0.1040917 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= 271 271 272 272 272 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 86462 LenC2= 14491 LenP2D= 45013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 273 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1469.52599544679 -1469.16674741619 0.359248030605 -1469.84220994214 -0.675462525958 -1469.95653498289 -0.114325040747 -1470.03186465219 -0.075329669296 -1470.03675304960 -0.004888397419 -1470.03752051873 -0.000767469130 -1470.03762259162 -0.000102072888 -1470.03765877097 -0.000036179345 -1470.03765594302 0.000002827943 -1470.03765506969 0.000000873332 -1470.03765638226 -0.000001312571 -1470.03765656001 -0.000000177747 -1470.03765667009 -0.000000110082 -1470.03765667506 -0.000000004965 -1470.03765667526 -0.000000000201 -1470.03765667530 -0.000000000041 -1470.03765667529 0.000000000004 -1470.03765668 18 1.465275679872e+03 -7.695794209877e+03 2.635360377530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45517947e-01 6.97302416e-01 9.04578232e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013132957 0.039853278 0.017498470 -0.046206667 -0.033648758 -0.001236384 0.021454990 -0.025879440 -0.020129912 -0.000579080 -0.029978933 -0.002870086 -0.007933211 -0.000163815 -0.013252305 0.011641233 0.014957474 0.001560480 0.008500492 0.014875772 0.010452432 0.009120883 0.006958115 -0.004675560 -0.009113881 0.005208310 -0.000604718 0.037124311 0.015681522 0.004878347 -0.025584131 0.008487358 0.000459368 0.027358379 -0.010313210 0.002947069 -0.000612344 -0.002548469 -0.006735718 0.014293029 0.008389951 -0.000271029 -0.001103925 -0.006656085 0.002629068 0.009645714 0.009086505 -0.001244007 -0.003746344 -0.016110569 0.001895729 0.002868922 0.015366932 0.009887642 -0.009894482 -0.016141744 -0.017582968 0.013689513 0.004118572 -0.001177563 0.000653973 0.002454889 -0.010202680 0.008360016 -0.030497392 -0.014970320 0.000352878 -0.001502098 -0.000398393 -0.018189216 0.004664144 -0.001244860 -0.004718545 0.003760666 0.000025120 -0.002589831 0.004868906 0.010879813 -0.009258860 -0.001016349 0.014638735 -0.004514280 0.008438180 -0.002693568 0.000666105 0.005300750 -0.003312041 -0.008629910 0.002431018 -0.000101041 0.006219782 0.000243794 -0.000007844 0.001013606 -0.006108543 0.000645638 0.003518302 0.002378021 0.002903205 0.005591418 -0.003285592 0.002930075 -0.003682251 -0.004004076 -0.005702265 -0.003573536 -0.001945976 0.015118046 0.002573130 0.005153682 -0.000184496 -0.003815696 0.003919115 0.014469289 -0.005163835 0.001901163 -0.003425449 0.005468018 0.000620266 0.000115785 -0.003331138 -0.002971494 -0.002634491 -0.004740573 0.003654159 0.000723388 0.046206667 0.011818446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1470.07543124474 -1470.07544422675 -0.000012982016 -1470.07544395303 0.000000273719 -1470.07544430833 -0.000000355298 -1470.07544435082 -0.000000042485 -1470.07544435419 -0.000000003371 -1470.07544435509 -0.000000000900 -1470.07544435521 -0.000000000116 -1470.07544435522 -0.000000000015 -1470.07544436 9 1.463845683867e+03 -7.668554305438e+03 2.622717067172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711627 -18.756092 -18.750887 -14.066759 -14.064148 -14.001696 -10.024598 -10.020596 -10.005183 -9.980253 -9.977212 -9.972809 -9.952537 -9.935260 -9.935184 -9.928431 -9.928119 -9.924192 -9.921351 -9.921325 -9.919562 -9.919151 -9.918932 -9.908464 -9.190644 -7.016402 -7.002660 -7.002363 -0.976711 -0.966724 -0.915117 -0.867763 -0.849175 -0.817734 -0.792976 -0.769396 -0.720731 -0.708822 -0.696327 -0.689479 -0.675610 -0.654921 -0.641442 -0.615897 -0.599090 -0.570709 -0.561159 -0.548811 -0.522787 -0.507078 -0.506350 -0.490216 -0.472369 -0.465641 -0.456460 -0.439020 -0.436195 -0.432577 -0.423186 -0.421064 -0.412548 -0.406224 -0.396713 -0.395126 -0.386229 -0.384872 -0.373396 -0.367420 -0.365119 -0.356629 -0.351129 -0.347580 -0.342817 -0.335977 -0.335126 -0.332534 -0.328282 -0.323390 -0.320407 -0.304655 -0.278429 -0.274454 -0.271960 -0.243289 -0.237991 -0.223043 -0.221633 -0.216890 -0.212197 -0.169539 -0.095143 -0.064355 -0.058992 -0.050901 -0.031537 -0.026298 -0.001205 0.053209 0.055006 0.057860 0.074320 0.084115 0.088259 0.091762 0.100127 0.104819 0.107536 0.116861 0.124956 0.125289 0.126667 0.133317 0.138154 0.139075 0.141011 0.148999 0.155931 0.158846 0.161413 0.172371 0.178789 0.181852 0.186903 0.189962 0.195360 0.205697 0.208529 0.217873 0.221275 0.225806 0.236817 0.241766 0.246801 0.250853 0.256378 0.257496 0.264680 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22402 0.97463 1.01030 1.08761 0.93104 1.80099 1.79279 1.79374 0.22761 0.22837 0.22814 0.89923 0.79351 0.80708 0.93561 0.78701 0.79935 1.13252 0.85917 0.97338 0.86593 1.15742 1.18569 1.03256 0.31666 0.36386 0.35522 1.13252 0.85916 0.97452 0.86736 1.04106 1.31699 1.01956 0.25042 0.42385 0.34039 1.15918 0.83099 0.81666 0.74051 0.99461 0.95937 1.13128 0.14138 0.10873 0.34647 1.15918 0.83098 0.81603 0.74466 0.98239 0.98231 1.11921 0.15884 0.12728 0.33874 1.15935 0.83096 0.83032 0.72970 0.91383 0.91643 1.18894 0.05484 0.08609 0.36755 1.17431 0.81419 0.73469 0.72257 0.75688 0.97218 0.89322 0.05411 0.17772 0.16200 1.17437 0.81386 0.76156 0.33910 0.95388 0.80622 0.81173 -0.13438 -0.08538 0.19406 1.17428 0.81384 0.74556 0.49100 0.88299 0.92903 0.81743 -0.06809 -0.08128 0.23634 1.17451 0.81389 0.78742 0.23453 0.90215 0.82194 0.77009 0.08809 0.12995 0.14792 1.17459 0.81403 0.79301 0.26369 0.82888 0.88871 0.74264 0.06692 0.08227 0.13968 1.17439 0.81409 0.76523 0.30796 0.81739 0.84336 0.90715 -0.04945 0.03968 -0.11869 1.17429 0.81412 0.72539 0.68526 0.89459 0.83916 0.91670 0.15296 0.07975 0.18605 1.17436 0.81403 0.75454 0.53670 0.92603 0.93606 0.76067 0.13181 0.05655 0.22971 1.17439 0.81399 0.75506 0.57160 0.94997 0.92187 0.73567 0.08409 0.11315 0.21518 1.17443 0.81410 0.75811 0.54128 0.94229 0.91618 0.73860 0.11133 -0.01480 0.23871 1.17439 0.81415 0.75357 0.53960 0.91022 0.94163 0.75993 -0.03243 0.14147 0.24349 1.17430 0.81404 0.74516 0.54583 0.87802 0.86095 0.90351 0.08915 0.12407 0.20290 1.17436 0.81408 0.75501 0.54081 0.87610 0.86990 0.87533 0.09803 0.18312 0.16115 1.17428 0.81433 0.73263 0.70223 0.82145 0.96693 0.89179 0.11792 0.23707 0.18161 1.17430 0.81433 0.73414 0.68490 0.91268 0.82787 0.93306 0.20084 0.12700 0.20523 1.17450 0.81393 0.74822 0.66917 0.89717 0.79556 0.83842 0.04027 0.09299 0.02121 1.17442 0.81412 0.75708 0.53126 0.87711 0.83039 0.89609 0.08531 0.09410 0.14208 1.17437 0.81411 0.75276 0.53477 0.89737 0.85667 0.86568 0.17560 0.15953 0.03040 0.51774 0.21550 0.51175 0.21704 0.50522 0.29735 0.51052 0.23678 0.50948 0.20200 0.50977 0.21516 0.51488 0.25074 0.51494 0.24797 0.51306 0.22850 0.50968 0.20380 0.50943 0.21293 0.50878 0.31447 0.51313 0.26329 0.50910 0.30389 0.51329 0.25982 0.51258 0.25617 0.51406 0.24897 0.51089 0.22836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.064875 -0.242390 -0.225826 -0.229182 -0.259616 -0.078012 -0.461865 0.364973 0.058898 0.129508 0.205580 0.498889 -0.468260 -0.320468 -0.334976 -0.220228 -0.246011 -0.337940 -0.347888 -0.640235 -0.614357 -0.091442 -0.201969 -0.261269 0.266752 0.271212 0.197432 0.252700 0.288521 0.275068 0.234380 0.237086 0.258444 0.286527 0.277637 0.176750 0.223585 0.187004 0.226886 0.231245 0.236975 0.260757 0.00000 3.03395597e-01 5.77315099e-01 8.06352939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7712 1.4674 2.0495 2.6360 -152.7595 -140.2369 -147.8620 -6.7312 15.2446 -1.3284 -5.8067 6.7159 -0.9092 -6.7312 15.2446 -1.3284 15.7250 -90.3339 -84.2286 91.9195 -40.7774 -48.5173 -11.3440 -22.5592 -29.3654 21.3341 -6902.1476 -5206.7448 -754.9116 420.0730 448.7576 518.7691 -214.4687 169.2162 -142.7184 -2025.6246 -1342.3904 -1131.0989 -110.0603 58.8036 217.7341 0 -1470.0754444 5.886E-9 2.652E-5 -4.3171631,4.9931251,-0.6759621,-5.0045131,11.3339872,-0.9876216 C01 [X(C18H18Cl1N3O2)] 0.3033956 0.5773151 0.8063529 @ -0.000009540 0.000022380 0.000018382 0.000063997 0.000007849 0.000006961 0.000002955 -0.000020561 0.000001423 -0.000005364 0.000065199 0.000019336 0.000021490 -0.000006149 -0.000014538 -0.000028150 0.000018349 0.000053357 -0.000002688 -0.000019193 -0.000009785 0.000003346 -0.000079335 -0.000011048 0.000086312 -0.000015479 -0.000008553 -0.000119420 -0.000025923 0.000012405 -0.000001328 -0.000030072 -0.000023865 -0.000028043 0.000021013 0.000013524 0.000038445 0.000058844 -0.000106686 -0.000033482 0.000036259 0.000004456 -0.000046002 0.000048131 -0.000005038 0.000036507 -0.000003353 0.000005914 0.000003550 -0.000005032 0.000006596 0.000011003 -0.000012470 0.000008268 0.000018336 -0.000022685 -0.000000021 -0.000015793 0.000010301 -0.000045567 0.000026743 -0.000041035 -0.000006745 0.000004966 -0.000026669 -0.000032854 -0.000008597 0.000004794 -0.000016594 0.000015014 -0.000001918 0.000013369 -0.000003666 0.000010280 0.000015294 -0.000007827 0.000002749 0.000013675 -0.000018877 -0.000011744 0.000060991 0.000006038 0.000000027 0.000005122 0.000004889 -0.000001701 0.000007915 0.000013726 -0.000013672 0.000004396 -0.000003123 -0.000005193 -0.000001630 0.000003057 -0.000004548 -0.000002602 0.000005808 0.000010477 -0.000006576 -0.000004434 0.000023276 -0.000011657 0.000008050 -0.000002944 0.000004315 -0.000002042 0.000009754 0.000021318 -0.000001617 0.000001589 0.000005308 -0.000011706 0.000006731 0.000013554 -0.000010135 -0.000001142 -0.000008689 0.000000404 -0.000000720 -0.000002263 -0.000005155 -0.000001945 0.000003521 -0.000007645 -0.000004516 -0.000004689 325.66449999999975 AuxInfo=1/0/N:20,21,17,16,23,24,19,15,14,18,13,7,22,12,9,8,11,10,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42ClO1O1NNNCC3C3C3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s8;s2s5s9;s3s4;s5;s6s11;s8;s9;s14;s15s16;s12;s12;s6;s6;s1s18;s19;s22s23;s7;s7;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000064025 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.66449999999975 0 1 AuxInfo=1/0/N:20,21,17,16,23,24,19,15,14,18,13,7,22,12,9,8,11,10,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42ClO1O1NNNCC3C3C3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s8;s2s5s9;s3s4;s5;s6s11;s8;s9;s14;s15s16;s12;s12;s6;s6;s1s18;s19;s22s23;s7;s7;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20858.inp" -scrdir="/scratch/" chk=000064025-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 000064025 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000062 0.072825 0.026398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2111.9160414053 284 660 284 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.66449999999975 AuxInfo=1/0/N:20,21,17,16,23,24,19,15,14,18,13,7,22,12,9,8,11,10,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42ClO1O1NNNCC3C3C3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s8;s2s5s9;s3s4;s5;s6s11;s8;s9;s14;s15s16;s12;s12;s6;s6;s1s18;s19;s22s23;s7;s7;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.799706 0.000000 8.458778 6.015229 0.000000 6.784461 4.115769 2.333313 0.000000 5.245892 2.358288 4.571211 2.434227 0.000000 7.310658 7.375610 2.828565 3.795692 5.344208 0.000000 5.462165 3.646994 3.696352 1.472932 1.484733 4.383711 0.000000 7.822253 3.694950 2.866138 1.436624 2.872688 5.028733 2.414683 0.000000 7.645644 2.424915 4.176178 2.436530 2.453794 6.140210 2.713813 1.428742 0.000000 6.478919 1.266450 4.884348 2.870487 1.416549 6.272088 2.462848 2.559629 1.498090 0.000000 7.223840 5.318234 1.258572 1.419186 3.548448 2.516040 2.555630 2.515809 3.704879 4.130340 0.000000 4.110143 2.897118 5.597943 3.649344 1.434737 5.778304 2.531010 4.278348 3.813175 2.509151 4.501973 0.000000 6.353859 6.072992 2.469773 2.514175 3.952316 1.463534 2.926209 3.877906 4.885025 4.934425 1.546967 4.478864 0.000000 9.163100 4.855225 2.875662 2.513617 4.288209 5.490502 3.705670 1.415943 2.462628 3.844819 3.084684 5.692713 4.593872 0.000000 8.859083 2.861627 5.163821 3.742412 3.737426 7.408764 4.090950 2.459687 1.416637 2.499867 4.923935 4.997168 6.218712 2.835883 0.000000 10.178757 5.065926 4.184419 3.782721 5.112880 6.877316 4.791404 2.440839 2.822235 4.313960 4.471332 6.525374 5.986434 1.410482 2.438649 0.000000 10.051263 4.251582 5.176660 4.270420 4.902918 7.732880 4.954706 2.836662 2.450811 3.799807 5.239626 6.244674 6.688577 2.460937 1.406643 1.416735 0.000000 2.781864 4.176591 6.204731 4.285339 2.468979 5.845635 2.947349 5.161474 4.889877 3.718656 4.992486 1.421347 4.586600 6.548755 6.119653 7.492594 7.318112 0.000000 4.629649 2.897070 6.366274 4.654630 2.484674 6.575766 3.788691 5.106783 4.452453 3.034276 5.405358 1.421152 5.422248 6.480015 5.449015 7.180947 6.750916 2.454559 0.000000 8.397539 8.340445 3.041071 4.404786 6.332792 1.477587 5.164594 5.484384 6.770023 7.158315 3.096536 6.946267 2.468104 5.623787 7.934339 6.983833 8.033749 6.973418 7.859784 0.000000 6.878744 8.127447 4.264902 4.929135 6.010842 1.476503 5.189241 6.257781 7.228896 7.111328 3.810191 6.110451 2.437910 6.870389 8.563316 8.258295 9.023142 5.938788 6.810328 2.458457 0.000000 1.826967 5.123421 7.368735 5.603925 3.747858 6.660611 4.324815 6.507121 6.181411 4.899872 6.172528 2.437006 5.567592 7.901811 7.365321 8.839078 8.613585 1.406142 2.802787 7.877123 6.469969 0.000000 4.103040 4.168202 7.515907 5.896646 3.766488 7.314717 4.935769 6.472580 5.853019 4.417385 6.518178 2.447999 6.276844 7.853693 6.831277 8.586946 8.149378 2.819316 1.408617 8.672929 7.281551 2.412448 0.000000 2.796474 5.159235 7.983587 6.323289 4.289029 7.368847 5.180375 7.101689 6.622044 5.219386 6.874021 2.854755 6.359993 8.507661 7.707590 9.357017 9.014002 2.466281 2.464289 8.697212 7.135525 1.405316 1.415496 0.000000 4.742329 4.456440 3.911140 2.120173 2.110092 3.831175 1.094735 3.361588 3.780742 3.371737 2.657728 2.582599 2.399034 4.566881 5.173422 5.758944 6.018510 2.547426 3.879455 4.716876 4.400558 3.810038 4.799245 4.797626 0.000000 5.695396 3.941085 4.318762 2.101980 2.131940 5.126839 1.108625 2.666935 2.868174 2.809513 3.267741 3.156059 3.689121 3.797840 4.063988 4.750703 4.866424 3.357037 4.484340 5.690783 5.960373 4.751699 5.597438 5.735926 1.791702 0.000000 5.949770 6.324822 3.187541 2.755780 4.063092 2.160227 2.809665 4.144212 5.118769 5.147580 2.179270 4.565182 1.127228 4.880641 6.458652 6.264657 6.949315 4.395035 5.706789 2.741570 2.861018 5.408938 6.514857 6.406685 2.116767 3.294449 0.000000 5.587011 5.610834 3.172095 2.768189 3.485041 2.089015 2.812897 4.131144 4.867252 4.596694 2.167360 3.716195 1.108095 5.083466 6.251201 6.411360 6.918005 3.830239 4.529934 3.397261 2.532646 4.682067 5.276225 5.361423 2.147480 3.754479 1.791962 0.000000 9.509000 5.808558 2.329698 2.765289 4.936695 4.986626 4.109982 2.174849 3.450001 4.725810 2.847706 6.287905 4.314293 1.089991 3.925705 2.178778 3.449913 7.020575 7.137264 4.883162 6.432862 8.359889 8.465465 9.034281 4.785580 4.240368 4.610303 4.999633 0.000000 8.952138 2.515717 6.150386 4.591990 4.036682 8.264886 4.689189 3.437712 2.156198 2.656927 5.828594 5.101022 7.028163 3.929583 1.094629 3.444206 2.190338 6.265475 5.363103 8.888586 9.335868 7.407788 6.676540 7.621494 5.750313 4.639135 7.254360 6.931548 5.019144 0.000000 11.198500 6.135142 4.668050 4.672421 6.183403 7.433614 5.769641 3.429265 3.917714 5.408702 5.165700 7.598987 6.688486 2.165545 3.431911 1.095488 2.180932 8.539746 8.256212 7.358696 8.866539 9.894426 9.660966 10.430270 6.690441 5.694211 6.968864 7.219146 2.498765 4.355606 0.000000 10.989132 4.913552 6.185266 5.364750 5.870953 8.798124 6.007113 3.931226 3.443436 4.671519 6.316797 7.164963 7.777970 3.450380 2.174437 2.183693 1.094590 8.263798 7.581446 9.061291 10.100792 9.531666 8.959434 9.876058 7.081874 5.863235 8.036783 8.003716 4.352215 2.534438 2.515211 0.000000 2.878849 4.674597 6.049146 4.092062 2.724910 5.632907 2.675698 5.046810 4.949576 4.011979 4.798327 2.201808 4.335359 6.362031 6.201894 7.360518 7.299690 1.093751 3.457357 6.593442 5.780546 2.162419 3.911419 3.441734 2.151422 2.820124 3.889399 3.790800 6.752952 6.455225 8.365286 8.267440 0.000000 5.720096 2.380526 6.290330 4.712168 2.716340 6.872493 4.118026 4.905295 4.116001 2.774598 5.489316 2.179666 5.758697 6.193939 4.938424 6.748367 6.221705 3.443143 1.090552 8.131575 7.250962 3.893261 2.174194 3.449968 4.423631 4.840201 6.182805 4.933806 6.923123 4.777384 7.805185 6.981926 4.364191 0.000000 8.941983 8.057841 2.345135 4.034292 6.224291 2.116019 5.040942 4.892227 6.259031 6.858588 2.746218 7.039053 2.718218 4.803434 7.305561 6.109542 7.250019 7.235239 7.958698 1.100266 3.399227 8.270577 8.913378 9.073091 4.824078 5.504358 3.061231 3.744825 3.960628 8.313218 6.391360 8.238444 6.857821 8.112866 0.000000 8.173702 8.684041 3.762452 4.706587 6.553394 2.173669 5.257323 5.841742 7.109278 7.467810 3.591887 7.134036 2.811743 6.020742 8.295596 7.385233 8.421176 6.968272 8.180377 1.120766 2.817585 7.864459 8.951714 8.825234 4.719142 5.611535 2.615532 3.761131 5.295093 9.241285 7.767415 9.453509 6.433170 8.563679 1.811460 0.000000 9.169417 9.271470 3.805690 5.412623 7.306405 2.113578 6.206382 6.444955 7.734497 8.120998 4.047270 7.854476 3.404325 6.502171 8.869808 7.821985 8.916071 7.881308 8.676757 1.103789 2.658624 8.693578 9.423785 9.445774 5.730536 6.777865 3.764412 4.195387 5.702713 9.829538 8.120099 9.920095 7.553488 8.925113 1.783006 1.800481 0.000000 6.436175 8.483575 4.918755 5.274305 6.235848 2.183189 5.311258 6.669189 7.617307 7.444041 4.304437 6.257340 2.804828 7.333025 8.984899 8.739711 9.487159 5.838738 7.087652 2.820498 1.120197 6.310594 7.477862 7.131185 4.396046 5.940254 2.778587 2.935224 6.904912 9.741828 9.366917 10.576834 5.528324 7.662596 3.842724 2.721980 3.109131 0.000000 6.316510 7.672336 4.574461 4.965310 5.643553 2.126297 5.075689 6.286125 7.083565 6.770682 4.003180 5.543379 2.670882 7.059148 8.436132 8.408560 9.030200 5.410294 6.072077 3.410143 1.104885 5.795624 6.425283 6.305674 4.269033 5.962483 3.233787 2.285717 6.769591 9.114488 9.104953 10.103709 5.438846 6.524343 4.220725 3.839012 3.647769 1.802258 0.000000 7.848409 9.077142 4.806706 5.831110 7.031953 2.113288 6.224350 7.090411 8.120746 8.073451 4.596416 7.142703 3.382703 7.570844 9.412925 8.940286 9.784440 7.008632 7.759000 2.669699 1.104041 7.480021 8.192529 8.070556 5.480882 6.999709 3.855394 3.549098 7.034744 10.215873 9.464319 10.843283 6.878274 8.144111 3.639290 3.133686 2.391509 1.796452 1.784959 0.000000 4.966961 4.647447 8.231519 6.739081 4.647433 8.082186 5.892684 7.216523 6.521375 5.096946 7.320581 3.437033 7.129325 8.557697 7.381359 9.209289 8.697083 3.914193 2.166291 9.479163 8.014747 3.406686 1.094885 2.170974 5.808791 6.587150 7.464705 6.103433 9.198629 7.132704 10.271171 9.441806 5.006134 2.496117 9.709343 9.833878 10.173007 8.289704 7.090196 8.856378 0.000000 2.934452 6.160950 8.967444 7.381172 5.381942 8.157127 6.240684 8.188096 7.707617 6.292851 7.864744 3.947783 7.246063 9.591260 8.771895 10.445173 10.088787 3.454109 3.458596 9.504829 7.767463 2.179572 2.193963 1.093063 5.792015 6.779950 7.281351 6.222854 10.100441 8.645111 11.517884 10.935922 4.335993 4.358325 9.954562 9.613319 10.196332 7.716009 6.888725 8.645620 2.519738 0.000000 C18H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.66449999999975 AuxInfo=1/0/N:20,21,17,16,23,24,19,15,14,18,13,7,22,12,9,8,11,10,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:42ClO1O1NNNCC3C3C3C3C3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4;s8;s2s5s9;s3s4;s5;s6s11;s8;s9;s14;s15s16;s12;s12;s6;s6;s1s18;s19;s22s23;s7;s7;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2454596 0.1563825 0.1040917 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= 86462 LenC2= 14491 LenP2D= 45013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1469.59501698084 -1469.13061478981 0.464402191029 -1469.88869327316 -0.758078483349 -1469.97897854483 -0.090285271666 -1470.06695050355 -0.087971958718 -1470.07329449759 -0.006343994048 -1470.07514902914 -0.001854531548 -1470.07532395000 -0.000174920853 -1470.07537311738 -0.000049167384 -1470.07542203302 -0.000048915636 -1470.07542033610 0.000001696915 -1470.07542272535 -0.000002389248 -1470.07542278266 -0.000000057315 -1470.07542290985 -0.000000127185 -1470.07542291564 -0.000000005788 -1470.07542291610 -0.000000000459 -1470.07542291608 0.000000000019 -1470.07542291616 -0.000000000082 -1470.07542292 18 1.463845771688e+03 -7.668554204930e+03 2.622716968920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517624. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.38D+02 1.09D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.07D+02 2.05D+00. 126 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.90D-01 7.55D-02. 126 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 3.71D-04 1.36D-03. 97 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.87D-08 2.40D-05. 13 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.04D-11 2.69D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.37D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.656 29.561 248.375 8.676 -19.747 151.984 564.807 37.375 460.766 4.895 -63.345 292.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4986S Thu Jun 1 00:00:29 2017 -100.71164 -18.75608 -18.75089 -14.06675 -14.06416 -14.00168 -10.02458 -10.02060 -10.00518 -9.98026 -9.97720 -9.97283 -9.95252 -9.93526 -9.93520 -9.92842 -9.92811 -9.92421 -9.92134 -9.92133 -9.91958 -9.91914 -9.91895 -9.90845 -9.19065 -7.01641 -7.00267 -7.00237 -0.97671 -0.96672 -0.91512 -0.86776 -0.84916 -0.81773 -0.79299 -0.76939 -0.72073 -0.70882 -0.69633 -0.68948 -0.67561 -0.65492 -0.64144 -0.61590 -0.59909 -0.57071 -0.56116 -0.54881 -0.52279 -0.50708 -0.50635 -0.49021 -0.47237 -0.46563 -0.45646 -0.43902 -0.43619 -0.43258 -0.42318 -0.42106 -0.41255 -0.40623 -0.39671 -0.39512 -0.38623 -0.38487 -0.37340 -0.36742 -0.36512 -0.35663 -0.35113 -0.34758 -0.34282 -0.33598 -0.33513 -0.33254 -0.32828 -0.32340 -0.32040 -0.30466 -0.27843 -0.27446 -0.27196 -0.24329 -0.23799 -0.22303 -0.22164 -0.21689 -0.21220 -0.16953 -0.09515 -0.06436 -0.05899 -0.05090 -0.03154 -0.02629 -0.00121 0.05321 0.05501 0.05786 0.07431 0.08412 0.08825 0.09176 0.10012 0.10482 0.10755 0.11687 0.12496 0.12530 0.12667 0.13331 0.13817 0.13908 0.14102 0.14901 0.15595 0.15885 0.16141 0.17237 0.17880 0.18186 0.18690 0.18996 0.19537 0.20569 0.20853 0.21787 0.22123 0.22581 0.23681 0.24178 0.24679 0.25085 0.25639 0.25750 0.26468 0.26778 0.27375 0.27742 0.28458 0.29088 0.29783 0.30264 0.30827 0.31483 0.31769 0.32312 0.33067 0.33357 0.33717 0.34186 0.34473 0.35063 0.35331 0.35915 0.36160 0.36243 0.36884 0.37439 0.37846 0.38616 0.38724 0.39324 0.39618 0.40067 0.40412 0.40914 0.41298 0.42022 0.43614 0.43782 0.44799 0.45409 0.46534 0.46557 0.47026 0.48009 0.48670 0.49986 0.50751 0.51974 0.52037 0.53161 0.55009 0.57325 0.58011 0.59728 0.60119 0.60636 0.61102 0.61758 0.63350 0.64269 0.65523 0.66032 0.67555 0.67820 0.68684 0.69024 0.72103 0.73205 0.73906 0.75368 0.76915 0.78270 0.78361 0.81482 0.82374 0.83940 0.85405 0.86893 0.87766 0.89297 0.89764 0.90582 0.91960 0.92730 0.93452 0.94525 0.96070 0.97091 0.98062 0.98747 1.00158 1.00672 1.01067 1.02261 1.03272 1.03893 1.05827 1.07875 1.09984 1.12260 1.13094 1.13952 1.14008 1.15400 1.16070 1.16773 1.17514 1.21892 1.24107 1.24774 1.26103 1.27892 1.30452 1.32156 1.35731 1.44894 1.46022 1.50239 1.50808 1.53917 1.67723 1.70285 5.86704 5.89930 5.90278 8.80799 22.25341 22.31984 22.41910 22.49882 22.51668 22.52686 22.53962 22.54769 22.56712 22.59168 22.59589 22.61446 22.62411 22.66558 22.66690 22.67948 22.75536 22.76706 31.51215 31.52749 31.53763 41.54042 41.55806 217.71060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.064834 -0.242403 -0.225941 -0.229101 -0.259813 -0.077958 -0.461670 0.364443 0.059150 0.129470 0.205874 0.499023 -0.468175 -0.320420 -0.334970 -0.220221 -0.245968 -0.337874 -0.347727 -0.640107 -0.614408 -0.091514 -0.202063 -0.261298 0.266712 0.271184 0.197390 0.252655 0.288498 0.275050 0.234396 0.237080 0.258410 0.286406 0.277559 0.176713 0.223566 0.187006 0.226896 0.231246 0.237007 0.260732 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 Cl O O N N N C C C C C C C C C C C C C C C C C C -0.064834 -0.242403 -0.225941 -0.229101 -0.259813 -0.077958 0.076226 0.364443 0.059150 0.129470 0.205874 0.499023 -0.018130 -0.031922 -0.059919 0.014176 -0.008888 -0.079464 -0.061321 0.037731 0.030740 -0.091514 0.034944 -0.000566 0.00000 4.93716360e-02 6.77936092e-01 -7.83042133e-01 3.25656372e+02 2.95609891e+01 2.48374862e+02 8.67627832e+00 -1.97471428e+01 1.51983806e+02 -7.3248 -3.4506 -0.0017 -0.0007 0.0013 4.2534 19.0073 22.1951 34.2897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7686 22.0607 34.2882 48.2980 62.7676 73.2158 105.0093 116.8521 132.9489 147.8328 176.9233 192.5230 196.3375 226.1854 230.4919 247.9992 259.5756 279.1109 292.6635 326.7484 338.4601 357.5382 365.5808 377.7000 410.7916 414.4622 432.5728 440.1505 445.5164 488.0199 516.6886 556.1611 569.8490 576.9928 593.6686 640.0022 657.2238 677.4509 680.9789 704.4619 734.2058 765.8279 777.6636 783.3196 785.2966 828.6242 853.8669 859.5223 880.1273 888.4873 896.7155 968.9888 974.9382 975.1445 980.0408 997.8142 1009.2447 1031.6602 1037.6979 1051.0733 1065.6836 1077.2124 1091.8461 1092.2608 1105.1772 1122.4548 1131.4593 1147.4434 1163.7522 1175.9838 1183.8769 1194.4410 1228.3650 1237.2843 1276.6998 1290.4048 1293.4647 1302.4200 1326.1124 1330.5114 1365.2760 1374.6022 1387.9322 1398.4244 1417.8294 1428.1706 1431.1497 1447.3862 1452.5571 1462.9332 1466.5809 1469.9614 1474.2439 1484.3081 1488.9046 1492.9772 1568.2730 1573.7221 1592.8276 1604.7901 1609.2872 1626.5493 2769.6290 2846.7158 2861.3188 2976.2303 3000.2186 3021.6064 3044.3553 3081.5340 3113.8761 3139.3595 3149.9339 3150.1360 3154.8097 3163.2075 3171.6344 3179.1085 3203.8736 3209.2623 6.4743 4.8942 5.0141 4.7428 4.0603 4.9499 5.0965 3.2175 5.9364 5.0414 5.9250 4.0796 4.3058 1.2270 1.7142 1.9135 4.3813 3.8162 6.3731 3.4050 4.3818 2.8138 3.2536 7.1725 6.2578 4.3434 3.9084 3.0899 2.8434 5.6710 3.6873 5.2914 3.4883 6.1529 7.2983 5.7178 6.9418 3.0809 3.1060 5.7058 5.5918 2.3907 2.6606 1.7707 2.0971 5.1720 1.6593 4.1043 2.1797 2.0451 1.4465 1.3825 1.9646 1.4550 4.8147 1.3410 2.6888 2.5986 1.5640 2.6792 2.2271 2.0062 1.8673 1.3967 2.2834 3.0520 1.3784 2.6251 2.2055 1.1094 1.0910 2.2359 2.3129 2.4893 2.8777 1.4612 1.4714 1.5237 2.5579 1.6060 1.9636 4.8853 5.1144 1.7297 1.1459 2.6344 1.1972 2.3845 1.1426 1.0555 1.7287 1.2547 2.5690 1.0573 1.0538 1.1651 7.1511 7.2649 8.2220 6.8527 7.9924 8.5052 1.0697 1.0574 1.0573 1.0725 1.0841 1.0727 1.0739 1.1009 1.0991 1.0869 1.0892 1.0911 1.0914 1.0917 1.0988 1.0958 1.0955 1.0946 0.0013 0.0014 0.0035 0.0065 0.0094 0.0156 0.0331 0.0259 0.0618 0.0649 0.1093 0.0891 0.0978 0.0370 0.0537 0.0693 0.1739 0.1752 0.3216 0.2142 0.2957 0.2119 0.2562 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