Gaussian 09 GINC-KIMIK2110 CBGUSER 000160543 EM64L-G09RevD.01 5-Sep-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 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21821.inp" -scrdir="/scratch/" chk=000160543.chk nprocshared=8 mem=21GB #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 000160543 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 14 37 17 6 9 12 11 13 17 6 8 11 20 10 21 8 9 13 22 23 24 25 26 14 27 28 29 30 15 31 32 16 15 33 34 35 18 36 19 19 38 39 1.4222 0.9724 1.231 1.4746 1.469 1.4668 1.4687 1.3988 1.4071 1.5551 1.5252 1.5385 1.0976 1.5428 1.0993 1.5257 1.5449 1.5175 1.0981 1.0976 1.0955 1.0971 1.0977 1.5279 1.0974 1.0967 1.0988 1.0973 1.5275 1.0978 1.0969 1.3441 1.5247 1.0966 1.0974 1.0969 1.4356 1.0849 1.4899 1.3355 1.0842 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 14 6 6 9 11 11 13 6 6 6 8 8 11 3 3 3 5 5 10 8 8 8 9 9 13 5 5 5 7 7 23 3 3 3 7 7 25 6 6 6 14 14 27 4 4 4 5 5 29 3 3 3 15 15 31 4 4 7 1 1 1 10 10 15 12 12 12 14 14 34 13 13 18 2 2 4 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 9 12 12 13 17 17 8 11 20 11 20 20 5 10 21 10 21 21 9 13 22 13 22 22 7 23 24 23 24 24 7 25 26 25 26 26 14 27 28 27 28 28 5 29 30 29 30 30 15 31 32 31 32 32 7 16 16 10 15 33 15 33 33 14 34 35 34 35 35 18 36 36 4 19 19 19 38 38 18 39 39 107.5833 113.1105 112.2719 112.7499 121.1301 116.8699 121.8207 111.6584 111.9818 108.1029 107.9396 109.3685 107.6939 111.892 112.3739 107.1909 111.5704 106.7655 106.6405 109.6674 110.7945 108.0621 110.4201 108.307 109.522 106.9291 110.6446 111.2888 110.842 110.6476 106.5424 111.7615 111.3167 109.3459 108.8457 108.8451 106.563 111.357 110.1205 111.6862 109.0326 109.1031 105.339 117.0675 105.5202 108.6118 108.5158 110.6822 105.748 114.0044 108.174 110.3441 108.7953 109.7885 105.3474 119.2923 120.1775 120.5214 109.9472 108.9098 107.8758 110.481 109.488 110.0953 111.0987 110.6452 109.8104 110.0409 109.6534 105.4382 120.7707 121.6541 117.5595 125.0168 118.587 116.3934 120.9846 118.1981 120.8143 119.8373 118.3541 121.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 37 37 37 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 13 13 13 17 17 17 11 11 17 17 11 11 13 13 8 8 8 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 3 3 3 5 5 5 21 21 21 9 9 9 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 9 9 22 22 6 6 6 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 7 7 1 1 1 10 10 10 33 33 33 13 13 36 36 2 2 4 4 16 16 38 38 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 10 15 33 5 10 21 5 10 21 7 25 26 7 25 26 15 31 32 15 31 32 5 29 30 5 29 30 7 16 7 16 2 19 2 19 3 10 21 3 10 21 3 10 21 7 23 24 7 23 24 7 23 24 4 29 30 4 29 30 4 29 30 14 27 28 14 27 28 14 27 28 5 23 24 5 23 24 5 23 24 3 25 26 3 25 26 3 25 26 4 16 4 16 4 16 1 15 33 1 15 33 1 15 33 14 34 35 14 34 35 14 34 35 18 36 18 36 12 34 35 12 34 35 12 34 35 19 38 19 38 18 39 18 39 17 39 17 39 -179.66 59.1559 -60.3223 -50.7387 75.6943 -167.465 -179.7244 -53.2915 63.5492 54.0147 -67.9315 174.5962 -177.2454 60.8084 -56.6639 53.4409 -67.7171 177.5226 -75.7327 163.1093 48.349 11.5292 -109.2702 137.7291 -173.2512 65.9494 -47.0513 -6.8465 174.2253 178.1726 -0.7555 3.8693 -175.5119 179.0535 -0.3278 53.9327 -72.936 170.9156 -67.2447 165.8866 49.7382 174.2796 47.411 -68.7375 -58.4243 -179.2287 62.519 65.0726 -55.7318 -173.984 -178.027 61.1686 -57.0837 82.4686 -158.32 -42.702 -40.832 78.3794 -166.0026 -158.8134 -39.602 76.016 54.1056 175.181 -68.1479 -179.2883 -58.2129 58.4582 -63.0636 58.0118 174.6829 60.6373 -178.684 -60.7126 -61.5074 59.1712 177.1426 178.504 -60.8173 57.1541 -59.5607 63.7954 179.5661 62.8072 -173.8368 -58.066 -177.2748 -53.9187 61.8521 32.302 -148.7737 -89.402 89.5223 151.4143 -29.6614 -173.8023 -53.565 67.85 64.4883 -175.2744 -53.8595 -50.0694 70.1678 -168.4172 -53.319 69.2217 -174.7965 67.4931 -169.9662 -53.9844 -177.699 -55.1583 60.8235 0.9988 179.5237 -177.916 0.6089 173.563 50.6735 -64.8677 52.7057 -70.1837 174.275 -68.3488 168.7617 53.2204 -0.0957 179.2837 -178.6793 0.7001 -178.2184 1.0499 1.2045 -179.5273 -1.0147 179.743 179.6221 0.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10958 LenP2D= 36297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00584 0.00662 0.00778 0.00937 0.01129 0.01274 0.01339 0.01356 0.01629 0.01650 0.01896 0.01933 0.02168 0.02293 0.02469 0.02544 0.03023 0.03187 0.03712 0.04004 0.04141 0.04246 0.04323 0.04570 0.04588 0.04743 0.04851 0.04965 0.05071 0.05125 0.05296 0.05428 0.05646 0.05721 0.05981 0.06220 0.06401 0.06561 0.06761 0.07222 0.07406 0.07615 0.07865 0.07932 0.08317 0.08518 0.08961 0.09275 0.09566 0.09888 0.10432 0.11132 0.12192 0.13415 0.14523 0.15038 0.16010 0.16096 0.16160 0.16637 0.17125 0.18499 0.19472 0.21773 0.23077 0.23157 0.23944 0.24890 0.25229 0.26223 0.27117 0.27253 0.27678 0.28041 0.28287 0.28846 0.29164 0.30119 0.31519 0.32119 0.33714 0.33798 0.33816 0.33919 0.33940 0.33944 0.33947 0.33958 0.33975 0.34000 0.34006 0.34019 0.34042 0.34093 0.34146 0.34164 0.34519 0.34993 0.35330 0.35418 0.35590 0.35656 0.36073 0.39485 0.42301 0.43417 0.53021 0.53566 0.56611 0.91481 RFO step: Lambda=-1.73704113D-07. 1 2 0.00118319 0.00000083 0.00000066 0.00000040 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 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 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.79031 1.87399 2.41179 2.81494 2.79153 2.79633 2.82378 2.61915 2.74404 2.93502 2.91972 2.91531 2.09207 2.94798 2.10113 2.91847 2.94111 2.87527 2.08854 2.09018 2.08839 2.11559 2.08995 2.90378 2.09053 2.09064 2.09153 2.08680 2.94717 2.09574 2.08854 2.63619 2.91654 2.10772 2.09242 2.09611 2.69924 2.06604 2.73938 2.62573 2.07132 2.06592 1.89909 2.00163 1.94429 2.00145 2.15524 1.97706 2.15062 1.94295 1.96381 1.86781 1.90668 1.91901 1.86129 1.93094 1.96127 1.85257 1.97651 1.86815 1.86632 1.89776 1.93878 1.93038 1.93864 1.87629 1.88118 1.86332 1.92625 1.94233 1.93732 1.92161 1.87390 1.92924 1.98815 1.88408 1.87246 1.91655 1.87212 1.92130 1.92652 1.94694 1.90570 1.88922 1.87288 2.00739 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0.00011 0.00018 0.00006 0.00003 0.00010 -0.00003 -0.00006 -0.00013 0.00003 -0.00015 -0.00022 -0.00005 -0.00006 -0.00013 0.00003 -0.00007 0.00003 -0.00075 -0.00065 0.00018 0.00014 0.00010 0.00019 0.00014 0.00010 0.00021 0.00017 0.00013 -0.00005 0.00012 -0.00015 0.00002 -0.00013 0.00005 -0.00040 -0.00021 0.00030 0.00011 0.00013 -0.00006 2.79021 1.87407 2.41190 2.81499 2.79176 2.79655 2.82371 2.61928 2.74409 2.93508 2.91964 2.91549 2.09210 2.94805 2.10116 2.91855 2.94093 2.87528 2.08861 2.09019 2.08837 2.11559 2.08997 2.90387 2.09054 2.09061 2.09149 2.08682 2.94712 2.09574 2.08856 2.63618 2.91669 2.10779 2.09246 2.09614 2.69933 2.06607 2.73933 2.62569 2.07131 2.06598 1.89911 2.00150 1.94427 2.00133 2.15535 1.97699 2.15059 1.94296 1.96347 1.86782 1.90692 1.91912 1.86125 1.93082 1.96157 1.85237 1.97675 1.86809 1.86610 1.89800 1.93847 1.93044 1.93909 1.87610 1.88093 1.86326 1.92637 1.94235 1.93714 1.92165 1.87396 1.92932 1.98808 1.88387 1.87257 1.91657 1.87219 1.92127 1.92640 1.94705 1.90576 1.88910 1.87298 2.00748 1.86144 1.86610 1.93001 1.94540 1.84408 1.97331 1.88479 1.90045 1.90492 1.92703 1.87008 2.07735 2.08990 2.11581 1.85435 1.95756 1.91251 1.94183 1.90138 1.89538 1.91970 1.92852 1.91273 1.89766 1.92871 1.87610 2.09275 2.07545 2.11498 2.07757 2.19789 2.00772 2.10307 2.08713 2.09297 2.12210 2.02601 2.13503 3.13300 1.00778 -1.09859 -0.89940 1.32925 -2.91992 3.07425 -0.98029 1.05373 0.95846 -1.15138 3.05486 -3.04257 1.13077 -0.94617 0.97505 -1.13443 3.12377 -1.33457 2.83914 0.81415 0.12298 -2.02365 2.29306 -3.04216 1.09440 -0.87208 -0.04263 3.11530 3.12481 -0.00044 0.00424 -3.13489 3.12236 -0.01677 0.94712 -1.27320 2.95782 -1.19997 2.86290 0.81073 3.04459 0.82427 -1.22790 -1.05182 3.12437 1.04552 1.12733 -0.97967 -3.05852 -3.11873 1.05747 -1.02138 1.49662 -2.67701 -0.63114 -0.67053 1.43902 -2.79829 -2.74403 -0.63448 1.41140 0.96980 3.07478 -1.12772 -3.10931 -1.00432 1.07636 -1.05598 1.04901 3.12969 1.08603 -3.09706 -1.02456 -1.05302 1.04707 3.11957 -3.14076 -1.04067 1.03183 -1.04721 1.13001 -3.12389 1.09147 -3.01450 -0.98521 -3.13774 -0.96052 1.06877 0.51989 -2.63829 -1.59520 1.52980 2.63694 -0.52125 -3.08454 -0.94931 1.13966 1.08129 -3.06667 -0.97770 -0.95234 1.18289 -3.01132 -0.95267 1.14257 -3.07637 1.14535 -3.04260 -0.97836 -3.08659 -0.99135 1.07289 0.01482 -3.12625 -3.11006 0.03205 3.01156 0.89770 -1.15748 0.93716 -1.17670 3.05131 -1.15538 3.01396 0.95878 -0.01099 3.13570 3.13007 -0.00642 -3.11848 0.01318 0.02045 -3.13107 -0.00747 -3.13852 3.12900 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000020 0.006562 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.753589e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 14 37 17 6 9 12 11 13 17 6 8 11 20 10 21 8 9 13 22 23 24 25 26 14 27 28 29 30 15 31 32 16 15 33 34 35 18 36 19 19 38 39 1.4766 0.9917 1.2763 1.4896 1.4772 1.4798 1.4943 1.386 1.4521 1.5531 1.545 1.5427 1.1071 1.56 1.1119 1.5444 1.5564 1.5215 1.1052 1.1061 1.1051 1.1195 1.106 1.5366 1.1063 1.1063 1.1068 1.1043 1.5596 1.109 1.1052 1.395 1.5434 1.1154 1.1073 1.1092 1.4284 1.0933 1.4496 1.3895 1.0961 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 14 6 6 9 11 11 13 6 6 6 8 8 11 3 3 3 5 5 10 8 8 8 9 9 13 5 5 5 7 7 23 3 3 3 7 7 25 6 6 6 14 14 27 4 4 4 5 5 29 3 3 3 15 15 31 4 4 7 1 1 1 10 10 15 12 12 12 14 14 34 13 13 18 2 2 4 16 16 19 17 17 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 9 12 12 13 17 17 8 11 20 11 20 20 5 10 21 10 21 21 9 13 22 13 22 22 7 23 24 23 24 24 7 25 26 25 26 26 14 27 28 27 28 28 5 29 30 29 30 30 15 31 32 31 32 32 7 16 16 10 15 33 15 33 33 14 34 35 34 35 35 18 36 36 4 19 19 19 38 38 18 39 39 108.8099 114.6848 111.3994 114.6745 123.4862 113.277 123.2216 111.3226 112.518 107.0175 109.2449 109.9512 106.6439 110.6345 112.3725 106.1445 113.2456 107.0371 106.9321 108.7334 111.084 110.6028 111.0758 107.5033 107.7839 106.7604 110.3659 111.2873 111.0005 110.1002 107.3663 110.5373 113.9124 107.9497 107.2842 109.8104 107.2648 110.0825 110.3817 111.5514 109.1884 108.2443 107.3083 115.0149 106.6516 106.9227 110.5639 111.4873 105.6542 113.0563 107.9968 108.8912 109.1448 110.4108 107.143 119.0292 119.7482 121.2152 106.2484 112.1546 109.5767 111.2599 108.9378 108.6038 109.991 110.491 109.5935 108.7332 110.51 107.4865 119.8983 118.9175 121.1842 119.0388 125.9304 115.0306 120.5021 119.5899 119.9074 121.585 116.1006 122.3117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 37 37 37 9 9 9 12 12 12 6 6 6 12 12 12 6 6 6 9 9 9 13 13 13 17 17 17 11 11 17 17 11 11 13 13 8 8 8 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 3 3 3 5 5 5 21 21 21 9 9 9 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 9 9 22 22 6 6 6 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 4 4 7 7 1 1 1 10 10 10 33 33 33 13 13 36 36 2 2 4 4 16 16 38 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 14 14 14 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 10 15 33 5 10 21 5 10 21 7 25 26 7 25 26 15 31 32 15 31 32 5 29 30 5 29 30 7 16 7 16 2 19 2 19 3 10 21 3 10 21 3 10 21 7 23 24 7 23 24 7 23 24 4 29 30 4 29 30 4 29 30 14 27 28 14 27 28 14 27 28 5 23 24 5 23 24 5 23 24 3 25 26 3 25 26 3 25 26 4 16 4 16 4 16 1 15 33 1 15 33 1 15 33 14 34 35 14 34 35 14 34 35 18 36 18 36 12 34 35 12 34 35 12 34 35 19 38 19 38 18 39 18 39 17 39 17 179.614 57.8475 -62.8421 -51.5145 76.1512 -167.2957 176.1409 -56.1934 60.3598 54.9204 -65.9551 175.0387 -174.3063 64.8182 -54.188 55.8864 -64.9799 178.997 -76.4634 162.6704 46.6473 7.1844 -115.7815 131.5505 -174.1928 62.8412 -49.8268 -2.509 178.4654 179.0034 -0.0222 0.2693 -179.6035 178.8962 -0.9766 54.2374 -72.9485 169.4611 -68.7775 164.0366 46.4462 174.4053 47.2193 -70.3711 -60.2619 179.0057 59.9059 64.6086 -56.1238 -175.2237 -178.6813 60.5863 -58.5136 85.6456 -153.5046 -36.2849 -38.5254 82.3244 -160.456 -157.3146 -36.4648 80.7548 55.5807 176.1885 -64.6039 -178.1513 -57.5434 61.6642 -60.4996 60.1082 179.3158 62.2427 -177.4311 -58.6849 -60.2855 60.0407 178.7869 -179.932 -59.6058 59.1404 -60.0205 64.722 -179.0167 62.5126 -172.7448 -56.4835 -179.7933 -55.0508 61.2106 29.7615 -151.2277 -91.401 87.6097 151.0755 -29.9137 -176.7301 -54.3946 65.3019 61.9467 -175.7179 -56.0214 -54.5666 67.7688 -172.5347 -54.5803 65.472 -176.2651 65.6322 -174.3155 -56.0526 -176.8452 -56.793 61.4699 0.8534 -179.1225 -178.1504 1.8737 172.5389 51.4267 -66.324 53.6842 -67.4279 174.8213 -66.2105 172.6774 54.9266 -0.627 179.6557 179.3483 -0.369 -178.6685 0.7524 1.1942 -179.385 -0.4453 -179.8299 179.2711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.741549 0.000000 4.228218 5.023047 0.000000 7.050253 2.341606 3.191488 0.000000 4.976455 4.319708 2.510552 2.565242 0.000000 3.781726 4.998364 1.474621 3.327685 1.555091 0.000000 5.782790 4.858681 2.495525 2.517307 2.451336 2.911854 0.000000 5.396063 5.000035 2.952129 2.847510 1.525199 2.548585 1.525665 0.000000 4.754659 5.518761 1.469047 3.325724 2.891798 2.456251 1.544900 2.510161 0.000000 2.416578 6.497111 2.507311 4.770210 2.561741 1.542772 3.778116 3.175608 3.141641 0.000000 6.294131 2.794744 3.095800 1.468732 1.538468 2.564418 2.905460 2.477622 3.575986 3.917113 0.000000 3.752457 6.105774 1.466828 4.524966 3.828314 2.442472 3.817443 4.322998 2.444644 2.900974 4.430900 0.000000 6.896560 3.599114 2.994966 1.398828 2.908512 3.515442 1.517536 2.504891 2.515071 4.767483 2.497635 4.320699 0.000000 1.422240 7.401322 2.947421 5.796173 3.919876 2.536025 4.817214 4.545326 3.753401 1.527881 5.087075 2.516929 5.747811 0.000000 2.398554 7.397299 2.511565 5.691462 4.378662 2.923721 4.541557 4.764850 3.147523 2.507868 5.360669 1.527536 5.407798 1.524715 0.000000 7.967107 4.046628 3.976660 2.377706 4.251987 4.754414 2.486205 3.703587 3.303301 5.978485 3.723944 5.106736 1.344078 6.833076 6.272482 0.000000 8.268408 1.230961 4.312059 1.407129 3.838544 4.520526 3.828509 4.225984 4.558913 6.025467 2.450579 5.479896 2.452018 6.950276 6.788658 2.816644 0.000000 9.099326 3.541166 4.943633 2.781905 5.161469 5.690694 3.817293 4.872787 4.551829 7.059856 4.247312 5.988201 2.417018 7.871563 7.306718 1.435634 2.446122 0.000000 9.244731 2.343151 5.088273 2.462498 5.026922 5.617827 4.327858 5.091955 5.053006 7.098919 3.801972 6.152581 2.810813 7.937421 7.535615 2.412194 1.489941 1.335502 0.000000 5.009891 4.856473 3.432780 3.436239 1.097577 2.164184 3.415892 2.154358 3.873525 2.681220 2.144291 4.599610 3.914725 4.124894 4.914310 5.251683 4.583128 6.110426 5.873041 0.000000 4.082419 4.772550 2.083582 3.592048 2.147819 1.099340 3.829146 3.463218 3.368245 2.135430 2.682400 2.687704 4.115563 2.757490 3.276364 5.325837 4.542941 6.049228 5.755111 2.509652 0.000000 6.342190 5.673312 3.422946 3.372863 3.406141 3.902739 1.098117 2.138317 2.158317 4.537817 3.888455 4.597052 2.150004 5.540835 5.175487 2.630423 4.569387 4.049285 4.812316 4.254798 4.878218 0.000000 6.379677 4.945110 3.964881 2.993588 2.170553 3.506165 2.173449 1.097569 3.476622 4.145046 2.682813 5.377069 2.756802 5.577549 5.860578 3.820399 4.219063 4.868668 5.044807 2.506456 4.294511 2.488015 0.000000 4.837959 6.071213 3.321285 3.921437 2.177054 2.829071 2.169430 1.095482 2.760853 2.884628 3.449703 4.488420 3.460418 4.245947 4.575082 4.565576 5.311365 5.832310 6.146755 2.489067 3.840380 2.460340 1.757676 0.000000 4.151549 6.526101 2.129187 4.293770 3.331821 2.797959 2.164546 2.765146 1.097079 2.907032 4.344570 2.730473 3.454782 3.430082 2.864903 4.213508 5.589457 5.540147 6.105165 4.128998 3.808622 2.434418 3.760982 2.563359 0.000000 5.463528 5.784228 2.105106 3.711548 3.876790 3.394773 2.165002 3.456945 1.097710 4.118489 4.295855 2.668766 2.727380 4.476999 3.540306 3.072298 4.740027 4.250336 4.931354 4.907049 4.166159 2.486281 4.308250 3.757866 1.759305 0.000000 2.700049 6.758375 3.446694 5.234574 2.791645 2.179266 4.505106 3.580357 4.120463 1.097390 4.131253 3.886330 5.424794 2.152264 3.452896 6.708628 6.441641 7.732990 7.646611 2.459096 2.452936 5.267192 4.371285 3.253345 3.906772 5.141871 0.000000 2.590183 6.977384 2.856601 5.008377 2.817282 2.198455 3.485305 2.870241 2.948489 1.096662 4.302131 3.359589 4.737025 2.152629 2.822661 5.882568 6.361578 7.105051 7.319110 2.975269 3.066879 4.018281 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5.463446 2.169261 1.107264 6.268074 7.205715 7.412149 7.809468 5.228488 3.991538 4.858141 5.796597 4.330801 2.445761 3.303190 3.839573 2.670042 6.733419 5.901685 3.110671 2.532402 3.082199 0.000000 2.828912 8.160322 3.477186 6.653250 5.449154 3.936710 5.647298 5.921079 4.187110 3.505625 6.332466 2.196099 6.403297 2.193618 1.109213 7.198792 7.675840 8.128722 8.332617 5.953591 4.058815 6.282488 7.023800 5.718338 4.001355 4.371039 4.335524 3.844497 7.354060 6.158183 2.497010 2.549382 2.483703 1.787312 0.000000 8.270797 5.240050 4.382504 3.389117 4.934092 5.332265 2.734223 4.137080 3.410742 6.415594 4.682472 5.389098 2.148572 7.177208 6.475552 1.093301 3.966917 2.202904 3.440356 5.955080 6.008970 2.430404 4.311212 4.811467 4.138134 2.979952 7.235003 6.169801 5.251929 5.359834 6.031305 5.076306 7.734997 6.226847 7.311421 0.000000 0.991674 9.351341 4.858569 7.829533 5.860259 4.543449 6.643338 6.341110 5.476351 3.283796 7.094967 4.140662 7.689913 2.026799 2.674454 8.742362 9.014937 9.806588 9.922264 5.918899 4.714755 7.240157 7.350510 5.800093 4.946318 6.053608 3.566568 3.500319 7.908033 7.015169 4.401413 4.852374 2.407080 2.917253 2.586876 8.878572 0.000000 10.108296 4.576955 5.866141 3.890967 6.258308 6.744059 4.727594 5.900136 5.396858 8.114044 5.382247 6.775735 3.431977 8.828096 8.148513 2.188122 3.469643 1.096094 2.156572 7.228130 7.081443 4.758697 5.892687 6.815398 6.345144 4.932532 8.839088 8.130835 5.763233 5.775236 7.071477 6.424422 9.131747 8.158141 8.875207 2.535788 10.674583 0.000000 10.257829 2.680031 6.066657 3.428559 5.961598 6.563041 5.442549 6.156276 6.154238 8.098635 4.623865 7.012014 3.921779 8.863571 8.482546 3.453443 2.165871 2.179386 1.093235 6.741393 6.546512 5.900701 6.070300 7.233468 7.230168 5.999910 8.604283 8.407187 4.777663 4.681036 6.954668 6.941918 8.889353 8.787893 9.195276 4.367874 10.846944 2.520488 0.000000 0.8605447 0.2306898 0.2191855 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= 222 222 222 223 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10940 LenP2D= 36161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.033113296130 -842.152183836505 -0.119070540374 -842.237861923813 -0.085678087308 -839.584947476172 2.652914447640 -842.111636661655 -2.526689185483 -842.381258045945 -0.269621384290 -842.411795476897 -0.030537430953 -842.423911894565 -0.012116417667 -842.424767157907 -0.000855263343 -842.424781896269 -0.000014738362 -842.424789355933 -0.000007459665 -842.424733128249 0.000056227685 -842.424733872868 -0.000000744619 -842.424733572761 0.000000300107 -842.424734000640 -0.000000427879 -842.424734021628 -0.000000020988 -842.424734022441 -0.000000000813 -842.424734022657 -0.000000000216 -842.424734022654 0.000000000003 -842.424734023 19 8.393740765726e+02 -5.033751642622e+03 1.816646413913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49086421e+00 1.26932588e+00 -5.03623904e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018522879 -0.008111614 -0.029168931 0.004475517 -0.063036942 0.020663319 -0.010285958 0.003997914 -0.001428176 0.012003403 0.015007249 -0.009789776 -0.004224390 0.006293564 0.009229780 0.001504687 -0.005871603 -0.004953435 0.000480779 -0.001773525 0.000937539 0.003875086 -0.001096692 -0.003894493 -0.004127398 0.001606872 -0.000254461 0.008118224 -0.004394351 -0.004600280 0.001810939 -0.016347493 0.000205408 -0.003804252 -0.000387686 0.011528463 0.023378995 -0.020003233 -0.006312408 -0.017690603 0.005347704 0.003304080 0.000106302 0.003904494 0.003190131 -0.030142894 0.029095826 0.006002652 -0.032472657 0.054702838 -0.001853073 0.008062168 0.037499458 -0.018417943 0.012792068 -0.035068859 0.007415116 0.001692210 -0.005983091 0.001305268 -0.001023419 -0.003997782 0.006884518 -0.003586767 0.005924019 0.000603160 -0.004158496 -0.002643877 -0.003276415 0.005485729 0.002034274 -0.003167873 0.008285660 0.004263815 -0.010775647 -0.001774897 0.003349853 0.004548787 0.001247443 -0.006776888 -0.000557813 0.000955165 0.006100358 -0.003819111 -0.001993409 -0.006972194 -0.002847817 -0.000557511 -0.000808621 0.005121171 -0.000709749 -0.005832663 0.005841948 -0.004818954 0.005010495 -0.000805221 -0.006221016 -0.006908264 0.011143550 0.000766868 0.001054994 -0.007633860 0.004288447 0.002199509 0.007659678 0.004852472 0.003323745 -0.004800274 0.013962825 0.005709115 0.008134665 -0.005968029 0.006643829 0.000157536 -0.003107470 -0.007054549 0.004480236 0.063036942 0.012796047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.446027791682 -842.446053641184 -0.000025849502 -842.446052306694 0.000001334490 -842.446053891430 -0.000001584736 -842.446053922002 -0.000000030572 -842.446053931024 -0.000000009022 -842.446053932252 -0.000000001229 -842.446053932293 -0.000000000040 -842.446053932324 -0.000000000031 -842.446053932 9 8.382729941839e+02 -5.004832277767e+03 1.802919413994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 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 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 -18.760165 -18.710402 -14.051462 -13.995503 -9.981148 -9.957822 -9.955697 -9.937012 -9.933624 -9.932647 -9.929671 -9.926163 -9.919589 -9.915687 -9.909571 -9.901875 -9.901070 -9.897749 -9.896492 -0.930902 -0.926918 -0.873319 -0.854251 -0.757694 -0.749558 -0.725455 -0.706443 -0.677438 -0.661013 -0.633782 -0.588255 -0.581695 -0.569893 -0.564609 -0.551977 -0.516306 -0.480371 -0.464275 -0.459360 -0.450327 -0.444330 -0.435768 -0.417066 -0.414674 -0.407847 -0.400935 -0.391181 -0.381880 -0.375241 -0.369412 -0.362511 -0.357321 -0.352890 -0.344296 -0.332857 -0.326037 -0.324412 -0.317035 -0.314922 -0.301615 -0.291042 -0.287538 -0.285034 -0.275677 -0.269309 -0.249838 -0.221493 -0.187910 -0.178426 -0.168597 -0.060562 -0.017292 0.036981 0.060675 0.073152 0.074845 0.076808 0.085884 0.094176 0.096669 0.105556 0.107388 0.113701 0.118126 0.127254 0.128974 0.135455 0.139169 0.140785 0.142854 0.149762 0.157027 0.159644 0.167297 0.169648 0.178488 0.185733 0.187321 0.190728 0.197488 0.201658 0.209843 0.214610 0.218802 0.220160 0.225662 0.233308 0.242465 0.247354 0.256382 0.260454 0.264507 0.279282 0.285446 0.287967 0.297231 0.306298 0.315950 0.320267 0.325832 0.330427 0.344622 0.349994 0.356119 0.361965 0.370561 0.375226 0.379126 0.380518 0.391681 0.397657 0.404961 0.412318 0.418051 0.429319 0.432547 0.439024 0.458498 0.465834 0.467911 0.470764 0.476769 0.482501 0.497745 0.505573 0.513014 0.524686 0.541566 0.549723 0.563297 0.575993 0.580165 0.587422 0.609093 0.621545 0.632420 0.654742 0.681310 0.699366 0.715130 0.747073 0.784198 0.789817 0.792471 0.800944 0.809981 0.841678 0.864351 0.873273 0.885922 0.905686 0.909274 0.917358 0.932656 0.946239 0.948915 0.957604 0.964336 0.982547 0.997411 1.015622 1.020922 1.039668 1.045345 1.048581 1.078015 1.090021 1.104038 1.113833 1.127198 1.140325 1.148656 1.162379 1.174066 1.181276 1.199491 1.217050 1.229670 1.249778 1.264819 1.309283 1.373110 1.390413 1.407509 1.448150 1.469557 1.547307 1.582635 1.597771 1.735763 1.739945 22.350874 22.458371 22.489589 22.537304 22.543858 22.573371 22.602144 22.621784 22.651720 22.657219 22.660078 22.686292 22.691564 22.701337 22.755957 31.534257 31.558897 41.526461 41.598370 29.118246 29.117745 22.044824 22.048296 15.956876 15.955568 15.960495 15.958578 15.957267 15.957769 15.958206 15.956539 15.956967 15.955799 15.956533 15.956728 15.954093 15.954319 15.955720 2.249178 2.514485 2.035588 1.820479 1.434948 1.555832 1.554576 1.607054 1.514771 1.684085 1.542360 1.460830 1.490738 1.519400 1.473682 1.623639 1.375609 1.335600 1.259744 1.325350 1.304024 1.233763 1.164280 1.189870 1.171239 1.179975 1.312035 1.263450 1.193987 1.363029 1.461465 1.307137 1.431013 1.402639 1.280157 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-0.02856 0.01703 0.06317 0.02472 -0.02213 -0.00218 -0.03272 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13238 0.85942 0.94704 0.91968 0.96775 1.31949 1.14347 0.23398 0.51095 0.40583 1.13250 0.85921 0.96923 0.86707 1.24599 1.04623 1.08766 0.43687 0.26140 0.38706 1.15934 0.83091 0.82487 0.75626 1.14729 0.90296 0.97733 0.34643 0.02545 0.10133 1.15928 0.83087 0.83048 0.74363 1.00734 0.98528 1.06420 0.20694 0.08042 0.31091 1.17428 0.81401 0.71633 0.63150 0.86201 0.90313 0.86544 0.00510 0.15097 0.00885 1.17438 0.81402 0.72710 0.59849 0.86740 0.81248 0.90272 0.06645 -0.00600 0.13337 1.17427 0.81401 0.71955 0.62842 0.85508 0.89816 0.88805 0.03257 0.12647 0.11740 1.17425 0.81417 0.71740 0.66830 0.92335 0.86277 0.88532 0.28116 0.07795 0.14185 1.17434 0.81414 0.72966 0.64579 0.89522 0.87232 0.85953 0.15145 0.15074 0.11862 1.17426 0.81413 0.72279 0.61861 0.86355 0.92561 0.88482 0.08067 0.24476 0.14944 1.17430 0.81415 0.73214 0.66191 0.85037 0.82489 0.96287 0.09146 0.10821 0.19676 1.17433 0.81418 0.73214 0.63788 0.83253 0.93624 0.86111 0.10536 0.22525 0.12862 1.17442 0.81397 0.76631 0.32730 0.91085 0.84054 0.79966 -0.05749 -0.14117 0.06501 1.17447 0.81406 0.73976 0.55118 0.73654 0.90647 0.88731 0.02788 0.08709 0.14505 1.17430 0.81421 0.72480 0.61522 0.87094 0.87572 0.91699 0.12300 0.13431 0.19196 1.17426 0.81417 0.73989 0.54792 0.88635 0.91264 0.85865 0.06421 0.21074 0.23438 1.17451 0.81403 0.78872 0.23899 0.83017 0.88905 0.78185 0.13964 0.03994 0.17108 1.17444 0.81411 0.75966 0.50225 0.88594 0.92141 0.78884 0.09241 0.06651 0.14413 1.17434 0.81413 0.74869 0.55392 0.89809 0.89017 0.83971 0.19449 0.02065 0.21255 0.51518 0.26484 0.51790 0.25753 0.51539 0.25022 0.51374 0.25019 0.51468 0.25045 0.51377 0.29095 0.51624 0.25505 0.51196 0.26608 0.51277 0.25792 0.51153 0.23317 0.50876 0.23215 0.51489 0.26328 0.51546 0.26849 0.51668 0.29802 0.51177 0.25938 0.51221 0.29484 0.51527 0.25018 0.49003 0.17845 0.51539 0.25639 0.51063 0.24740 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.439981 -0.293220 -0.072170 -0.219356 -0.131628 -0.090423 -0.253982 -0.546532 -0.411799 -0.478645 -0.417068 -0.447635 0.500607 -0.069806 -0.441452 -0.443215 0.132011 -0.149723 -0.346736 0.219982 0.224567 0.234383 0.236071 0.234875 0.195283 0.228714 0.221958 0.229305 0.255295 0.259084 0.221830 0.216046 0.185302 0.228845 0.192954 0.234548 0.331519 0.228219 0.241971 0.00000 1.44994148e+00 1.43513431e+00 -4.53202268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6854 3.6477 -1.1519 5.3118 -121.6105 -112.8358 -111.8913 -9.1983 15.3624 4.0667 -6.1646 2.6101 3.5545 -9.1983 15.3624 4.0667 -7.8516 18.6717 0.8671 8.4415 72.7792 53.7490 8.4489 3.3140 -14.5681 -16.4409 -4901.0253 -1063.7377 -777.0762 -39.9154 269.8824 -80.0482 20.4879 1.6574 1.0736 -1096.4030 -979.6321 -313.5208 55.0499 41.8100 -6.0676 0 -842.4460539 7.777E-9 4.844E-5 -4.5832607,1.9405425,2.6427182,-6.8387176,11.4215398,3.023476 C01 [X(C15H20N2O2)] 1.4499415 1.4351343 -0.4532023 @ -0.000031196 -0.000040385 -0.000032079 -0.000034837 -0.000232865 0.000092972 -0.000082921 -0.000060391 0.000036168 -0.000049839 -0.000088200 0.000034309 -0.000005579 0.000050892 -0.000021718 0.000008827 -0.000002438 -0.000034378 0.000030628 -0.000030458 0.000064886 0.000011619 -0.000053933 -0.000007985 -0.000025170 0.000057531 -0.000115140 0.000018421 -0.000027638 -0.000049667 -0.000011258 -0.000042069 0.000007267 0.000084118 0.000040566 0.000057403 0.000033943 0.000077659 -0.000058390 0.000039775 0.000000848 -0.000021336 -0.000018824 0.000066258 0.000027407 -0.000031461 -0.000051709 0.000027288 0.000060378 0.000293560 -0.000072702 -0.000035908 -0.000001109 0.000028554 0.000016831 0.000024531 -0.000036006 -0.000001690 -0.000023421 0.000007595 0.000009184 0.000009376 0.000015501 -0.000015704 0.000017734 -0.000005671 -0.000011596 -0.000001426 0.000009526 -0.000009103 -0.000004811 0.000008416 0.000000941 -0.000007312 -0.000009437 -0.000001933 -0.000010127 0.000011043 -0.000009872 -0.000002320 0.000015014 0.000002830 0.000007358 0.000018225 -0.000003169 -0.000002526 0.000027875 0.000019007 0.000025035 0.000014750 -0.000000708 -0.000001831 -0.000017685 -0.000003780 0.000014035 -0.000021017 -0.000001644 0.000003215 0.000016102 -0.000003632 -0.000006253 -0.000027091 0.000001369 0.000002425 -0.000003435 0.000006192 0.000001984 -0.000013684 0.000028582 0.000042401 0.000013100 0.000012453 0.000001847 -0.000012975 0.000004729 -0.000046035 0.000026992 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000160543 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11606.inp" -scrdir="/scratch/" chk=000160543-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 000160543 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000295 0.000049 0.011859 0.003735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.895578e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.1938253242 230 536 230 70 70 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 39 39 39 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 0 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.695202 0.000000 4.296113 5.026063 0.000000 7.114552 2.352982 3.211618 0.000000 5.010081 4.210883 2.502363 2.561722 0.000000 3.805364 4.940368 1.489604 3.356577 1.553148 0.000000 5.892843 4.857142 2.493504 2.506527 2.479616 2.947261 0.000000 5.457836 4.941974 2.939175 2.841448 1.545047 2.558238 1.544387 0.000000 4.864230 5.556363 1.477214 3.353651 2.920455 2.497803 1.556368 2.520187 0.000000 2.410627 6.444729 2.534075 4.819850 2.599695 1.560007 3.849492 3.220659 3.201147 0.000000 6.322268 2.674458 3.107900 1.494281 1.542715 2.574392 2.950511 2.517623 3.626509 3.953353 0.000000 3.863606 6.079230 1.479752 4.531223 3.827147 2.452977 3.847991 4.343355 2.489357 2.940958 4.418294 0.000000 6.987949 3.631898 2.998311 1.385994 2.925714 3.545321 1.521530 2.528008 2.537805 4.828289 2.537561 4.325345 0.000000 1.476567 7.333097 2.963086 5.825640 3.940756 2.537915 4.882137 4.589814 3.809551 1.536611 5.093551 2.541658 5.789034 0.000000 2.506193 7.385265 2.535657 5.734509 4.413135 2.947636 4.611253 4.819423 3.207548 2.542245 5.386659 1.559574 5.455571 1.543368 0.000000 8.107114 4.147458 4.007912 2.405367 4.320002 4.823578 2.541880 3.788683 3.354295 6.082640 3.803046 5.124460 1.395013 6.907735 6.341344 0.000000 8.353076 1.276262 4.373533 1.452084 3.852921 4.570696 3.873369 4.262339 4.640511 6.096355 2.460966 5.509940 2.496964 6.995360 6.856637 2.873755 0.000000 9.203312 3.671229 4.961055 2.795000 5.191711 5.729215 3.851196 4.927895 4.594302 7.130682 4.286211 5.979577 2.443932 7.909361 7.347288 1.428379 2.478303 0.000000 9.306358 2.429304 5.102721 2.447688 5.007412 5.623966 4.350144 5.108892 5.101926 7.133384 3.777452 6.137521 2.829052 7.943055 7.563455 2.446560 1.449619 1.389477 0.000000 5.016563 4.708911 3.430954 3.437654 1.107074 2.155068 3.457570 2.186340 3.910619 2.707077 2.141014 4.601811 3.943103 4.140329 4.948363 5.333988 4.587642 6.150283 5.849696 0.000000 4.094179 4.687505 2.091947 3.616003 2.158807 1.111868 3.859375 3.488167 3.402155 2.163374 2.678219 2.655720 4.130224 2.741800 3.270097 5.367312 4.568705 6.054536 5.724429 2.519426 0.000000 6.498861 5.673939 3.425551 3.349329 3.461034 3.957135 1.105209 2.192687 2.162973 4.641928 3.944805 4.640248 2.136296 5.641589 5.269769 2.649786 4.597082 4.056705 4.821431 4.332705 4.925041 0.000000 6.435561 4.883544 3.964612 2.990623 2.190901 3.520274 2.198386 1.106077 3.498040 4.189057 2.731132 5.404643 2.794345 5.624358 5.922526 3.926345 4.253640 4.945714 5.073089 2.534540 4.324814 2.546175 0.000000 4.883698 6.015447 3.287522 3.922019 2.201875 2.822191 2.186213 1.105127 2.745060 2.909712 3.492380 4.499070 3.485259 4.281331 4.613720 4.652202 5.355519 5.893176 6.173262 2.534747 3.858666 2.529082 1.781687 0.000000 4.318168 6.564328 2.185443 4.327288 3.378952 2.875555 2.170477 2.763111 1.119520 3.004842 4.409941 2.860151 3.479102 3.557246 3.006094 4.266601 5.679456 5.589384 6.163584 4.183275 3.892101 2.428452 3.758269 2.521818 0.000000 5.575246 5.854292 2.100541 3.743085 3.904310 3.424996 2.193657 3.486572 1.105955 4.169211 4.342885 2.681885 2.758452 4.514594 3.574130 3.117066 4.827043 4.294529 4.995321 4.944442 4.175352 2.502225 4.354570 3.766854 1.792036 0.000000 2.657010 6.682492 3.483520 5.289795 2.840472 2.204432 4.582759 3.633551 4.186411 1.106261 4.171378 3.931147 5.492592 2.168505 3.494047 6.823318 6.508838 7.810635 7.677451 2.494132 2.501239 5.381571 4.419287 3.294449 4.002023 5.201343 0.000000 2.580431 6.958353 2.856307 5.071561 2.890430 2.219347 3.566853 2.945246 2.983200 1.106317 4.375593 3.377446 4.811761 2.156279 2.827627 6.001339 6.455835 7.195235 7.380534 3.054643 3.102270 4.138636 3.903895 2.304663 2.448456 3.974886 1.782130 0.000000 7.084587 2.633544 4.178584 2.098973 2.191907 3.489368 3.652469 2.958898 4.574537 4.697006 1.106790 5.502634 3.187998 5.953220 6.391260 4.350220 2.702201 4.692764 4.046434 2.342442 3.557823 4.505567 2.761972 3.909237 5.279295 5.315187 4.710562 5.066176 0.000000 6.332285 2.448835 3.236282 2.100706 2.201697 2.683181 3.787497 3.470295 4.125872 4.107830 1.104289 4.287952 3.275812 5.016149 5.334793 4.424221 2.605219 4.702497 3.985677 2.637755 2.323385 4.843724 3.806499 4.350803 4.958429 4.756834 4.277692 4.765387 1.761823 0.000000 4.215982 5.844045 2.105622 4.701073 4.113235 2.719587 4.574401 4.946348 3.400973 3.346854 4.465918 1.109016 4.792381 2.820343 2.190126 5.608245 5.474683 6.253907 6.190479 4.791280 2.443155 5.477584 5.951246 5.219736 3.897082 3.589077 4.146971 4.051113 5.530216 4.060752 0.000000 4.689384 6.431345 2.114276 4.852305 4.613955 3.403915 4.079825 4.906913 2.644156 3.945062 5.054180 1.105208 4.440690 3.505794 2.203633 4.952783 5.724890 5.768858 6.098432 5.499934 3.659241 4.711906 5.936318 5.100023 3.063158 2.361679 4.981036 4.204884 6.156753 4.969004 1.781562 0.000000 2.127892 7.193063 3.364081 6.011571 4.235596 2.809548 5.514613 5.184756 4.501681 2.172013 5.170008 2.816370 6.201353 1.115358 2.173554 7.338540 7.027385 8.189556 8.052802 4.345525 2.548142 6.389184 6.172268 5.038392 4.460268 5.160100 2.467804 3.074884 6.007379 4.859645 2.638548 3.827645 0.000000 2.685605 7.873079 2.853303 5.981883 4.656586 3.388885 4.408707 4.705057 2.984250 2.833761 5.757939 2.206199 5.463446 2.169262 1.107264 6.268073 7.205715 7.412149 7.809468 5.228488 3.991537 4.858140 5.796597 4.330800 2.445760 3.303190 3.839573 2.670042 6.733419 5.901685 3.110671 2.532402 3.082199 0.000000 2.828912 8.160322 3.477186 6.653250 5.449154 3.936710 5.647298 5.921079 4.187111 3.505625 6.332465 2.196099 6.403297 2.193618 1.109213 7.198792 7.675839 8.128722 8.332617 5.953591 4.058815 6.282488 7.023800 5.718337 4.001355 4.371040 4.335524 3.844498 7.354059 6.158183 2.497010 2.549383 2.483702 1.787312 0.000000 8.270797 5.240051 4.382505 3.389118 4.934093 5.332265 2.734223 4.137080 3.410742 6.415594 4.682472 5.389099 2.148572 7.177208 6.475553 1.093301 3.966917 2.202904 3.440356 5.955080 6.008970 2.430404 4.311212 4.811467 4.138135 2.979953 7.235004 6.169802 5.251930 5.359835 6.031306 5.076306 7.734997 6.226847 7.311421 0.000000 0.991674 9.351340 4.858569 7.829532 5.860258 4.543449 6.643338 6.341110 5.476351 3.283795 7.094966 4.140661 7.689912 2.026799 2.674453 8.742361 9.014937 9.806587 9.922264 5.918899 4.714754 7.240156 7.350509 5.800092 4.946317 6.053608 3.566567 3.500318 7.908032 7.015168 4.401413 4.852374 2.407079 2.917253 2.586876 8.878573 0.000000 10.108296 4.576955 5.866142 3.890968 6.258309 6.744059 4.727594 5.900136 5.396858 8.114044 5.382247 6.775735 3.431977 8.828096 8.148513 2.188122 3.469644 1.096095 2.156572 7.228130 7.081443 4.758697 5.892687 6.815399 6.345144 4.932533 8.839089 8.130835 5.763234 5.775237 7.071477 6.424422 9.131747 8.158141 8.875207 2.535789 10.674583 0.000000 10.257830 2.680030 6.066657 3.428559 5.961598 6.563041 5.442549 6.156277 6.154238 8.098635 4.623866 7.012014 3.921779 8.863570 8.482546 3.453444 2.165871 2.179386 1.093235 6.741392 6.546513 5.900701 6.070300 7.233468 7.230168 5.999910 8.604284 8.407187 4.777663 4.681037 6.954668 6.941917 8.889353 8.787893 9.195276 4.367875 10.846944 2.520488 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,16,19,15,12,8,10,9,11,7,5,14,13,6,17,3,4,1,2/CRV:1.3,2.3,3.3,13.3,15.3,19.1/rA:39OO1NNCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s5s7;s3s7;s6;s4s5;s3;s4s7;s1s10;s12s14;s13;s2s4;s16;s17s18;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s16;s1;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8605447 0.2306898 0.2191855 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= 11935 NPrTT= 60490 LenC2= 10940 LenP2D= 36161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.075822503025 -842.174205709484 -0.098383206458 -842.225134925038 -0.050929215554 -839.781141536619 2.443993388419 -842.169432970873 -2.388291434254 -842.367930644171 -0.198497673298 -842.407123975484 -0.039193331313 -842.443763579504 -0.036639604021 -842.445927744688 -0.002164165184 -842.446082249802 -0.000154505114 -842.446106164620 -0.000023914818 -842.446063007193 0.000043157427 -842.446061691157 0.000001316037 -842.446063749524 -0.000002058367 -842.446063794142 -0.000000044618 -842.446063911374 -0.000000117232 -842.446063915485 -0.000000004111 -842.446063915819 -0.000000000334 -842.446063915861 -0.000000000042 -842.446063915866 -0.000000000005 -842.446063916 20 8.382729543304e+02 -5.004832258300e+03 1.802919414729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037408. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.10D+02 1.00D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.11D+02 2.58D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.21D-01 4.29D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.12D-04 1.13D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.07D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.35D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.17D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.804 5.885 169.358 14.208 -8.296 138.678 319.079 3.219 356.615 49.288 -49.661 258.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3784.400S Tue Sep 5 16:43:01 2017 -18.76016 -18.71040 -14.05146 -13.99550 -9.98115 -9.95782 -9.95570 -9.93701 -9.93362 -9.93265 -9.92967 -9.92616 -9.91959 -9.91569 -9.90957 -9.90187 -9.90107 -9.89775 -9.89649 -0.93090 -0.92692 -0.87332 -0.85425 -0.75770 -0.74956 -0.72545 -0.70644 -0.67744 -0.66101 -0.63378 -0.58825 -0.58170 -0.56989 -0.56461 -0.55198 -0.51631 -0.48037 -0.46428 -0.45936 -0.45033 -0.44433 -0.43577 -0.41707 -0.41467 -0.40785 -0.40093 -0.39118 -0.38188 -0.37524 -0.36941 -0.36251 -0.35732 -0.35289 -0.34430 -0.33286 -0.32604 -0.32441 -0.31704 -0.31492 -0.30161 -0.29104 -0.28754 -0.28503 -0.27568 -0.26931 -0.24984 -0.22149 -0.18791 -0.17843 -0.16860 -0.06056 -0.01729 0.03698 0.06068 0.07315 0.07485 0.07681 0.08588 0.09418 0.09667 0.10556 0.10739 0.11370 0.11813 0.12726 0.12897 0.13546 0.13917 0.14078 0.14285 0.14976 0.15703 0.15964 0.16730 0.16965 0.17849 0.18573 0.18732 0.19073 0.19749 0.20166 0.20984 0.21461 0.21880 0.22016 0.22566 0.23331 0.24247 0.24735 0.25638 0.26045 0.26451 0.27928 0.28545 0.28796 0.29723 0.30630 0.31595 0.32027 0.32583 0.33043 0.34463 0.34999 0.35612 0.36197 0.37056 0.37523 0.37913 0.38052 0.39168 0.39766 0.40496 0.41232 0.41805 0.42932 0.43255 0.43902 0.45850 0.46583 0.46791 0.47076 0.47677 0.48250 0.49775 0.50557 0.51301 0.52469 0.54156 0.54972 0.56330 0.57599 0.58017 0.58742 0.60909 0.62154 0.63242 0.65474 0.68131 0.69937 0.71513 0.74707 0.78420 0.78981 0.79247 0.80094 0.80998 0.84168 0.86435 0.87327 0.88592 0.90569 0.90927 0.91736 0.93266 0.94624 0.94892 0.95760 0.96434 0.98255 0.99741 1.01562 1.02092 1.03967 1.04534 1.04858 1.07802 1.09002 1.10404 1.11383 1.12720 1.14032 1.14866 1.16238 1.17407 1.18128 1.19949 1.21705 1.22967 1.24978 1.26482 1.30928 1.37311 1.39041 1.40751 1.44815 1.46956 1.54731 1.58264 1.59777 1.73576 1.73995 22.35087 22.45837 22.48959 22.53730 22.54386 22.57337 22.60214 22.62178 22.65172 22.65722 22.66008 22.68629 22.69156 22.70134 22.75596 31.53426 31.55890 41.52646 41.59837 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.439983 -0.293218 -0.072168 -0.219374 -0.131608 -0.090442 -0.253972 -0.546549 -0.411808 -0.478635 -0.417059 -0.447645 0.500618 -0.069812 -0.441425 -0.443207 0.132013 -0.149726 -0.346738 0.219981 0.224564 0.234381 0.236073 0.234878 0.195287 0.228714 0.221958 0.229300 0.255298 0.259081 0.221835 0.216047 0.185301 0.228837 0.192951 0.234540 0.331519 0.228221 0.241972 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 O O N N C C C C C C C C C C C C C C C -0.108465 -0.293218 -0.072168 -0.219374 0.088372 0.134122 -0.019591 -0.075597 0.012192 -0.027377 0.097319 -0.009763 0.500618 0.115489 -0.019636 -0.208667 0.132013 0.078495 -0.104766 0.00000 1.44772550e+00 -1.43291819e+00 4.67091961e-01 2.10804019e+02 5.88506962e+00 1.69358066e+02 1.42080423e+01 -8.29633045e+00 1.38677983e+02 -12.2492 -8.0551 -5.9839 -0.0005 0.0005 0.0007 43.3767 66.4360 73.7198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2121 66.3693 73.7094 125.5043 174.4075 182.2643 202.4198 227.2325 242.9976 288.3897 294.9356 317.6950 341.7735 353.7972 362.4205 396.7861 435.4772 447.2810 461.9488 478.0391 489.8756 501.9639 530.4590 586.5790 594.3500 608.6175 639.7476 696.0155 716.4782 730.3005 768.1730 791.8085 803.6660 818.9608 852.9340 869.1215 877.6409 889.8741 923.7206 930.4851 942.2509 952.6297 973.6646 977.0415 1006.1277 1019.1498 1030.6540 1046.5309 1057.5076 1059.8544 1071.0504 1094.7249 1104.3154 1119.1195 1125.4512 1139.4497 1154.9280 1167.7351 1180.7882 1189.1637 1206.0120 1212.5414 1229.8216 1236.2552 1251.1281 1266.2733 1271.3158 1282.5504 1303.6789 1310.7974 1321.7073 1328.9113 1335.7641 1339.7776 1348.3222 1353.5405 1354.4167 1365.8904 1376.5984 1390.3136 1396.7057 1430.8107 1459.0329 1460.2143 1468.1952 1474.6988 1482.1202 1484.5931 1547.7906 1560.1216 1644.7819 2848.9177 2917.8929 2948.1539 2971.3350 2978.4870 2994.6657 2997.7460 2999.8014 3016.7121 3020.9308 3029.8738 3038.9169 3053.0456 3054.7853 3057.2571 3062.0362 3132.6918 3164.4046 3182.3984 3546.9032 4.9670 5.1980 5.6022 3.0230 3.6591 3.2017 3.6974 5.0910 3.0387 2.4303 1.2450 3.1027 3.3059 2.5833 2.1924 4.0162 4.3168 3.7505 2.3892 3.3988 3.2099 4.1283 5.3603 3.1594 3.5928 3.6025 4.7327 4.3034 3.0562 2.5447 3.3645 1.9722 1.9326 3.0847 1.4862 2.2830 3.0422 2.6096 1.9415 2.0204 2.7398 2.2328 1.9195 1.3065 3.0545 2.9693 2.1040 2.3056 2.3839 2.2859 2.1031 2.1392 1.4074 1.6896 1.5713 1.5751 1.6523 2.5004 1.2840 1.7643 1.5040 1.6446 1.6040 1.3004 1.2556 1.3171 1.3449 1.6497 1.6958 1.4231 1.3984 1.2434 1.5254 1.4114 1.4600 1.4879 1.4386 1.5405 1.3976 1.6477 2.1525 1.7367 1.0853 1.0871 1.1017 1.1011 1.2818 1.1865 6.4081 7.4771 7.5786 1.0710 1.0835 1.0837 1.0632 1.0624 1.0681 1.0603 1.0616 1.0802 1.0870 1.0854 1.0992 1.1013 1.1012 1.1012 1.1021 1.0884 1.0936 1.0966 1.0659 0.0055 0.0135 0.0179 0.0281 0.0656 0.0627 0.0893 0.1549 0.1057 0.1191 0.0638 0.1845 0.2275 0.1905 0.1697 0.3725 0.4823 0.4421 0.3004 0.4576 0.4539 0.6129 0.8887 0.6405 0.7478 0.7862 1.1412 1.2283 0.9243 0.7996 1.1698 0.7285 0.7354 1.2190 0.6370 1.0161 1.3806 1.2175 0.9761 1.0306 1.4332 1.1938 1.0721 0.7348 1.8218 1.8171 1.3168 1.4878 1.5707 1.5129 1.4215 1.5105 1.0113 1.2468 1.1727 1.2049 1.2985 2.0089 1.0548 1.4700 1.2888 1.4247 1.4293 1.1710 1.1580 1.2443 1.2807 1.5988 1.6981 1.4407 1.4393 1.2938 1.6036 1.4927 1.5639 1.6060 1.5549 1.6933 1.5604 1.8765 2.4740 2.0948 1.3612 1.3656 1.3992 1.4108 1.6590 1.5407 9.0450 10.7226 12.0796 5.1215 5.4355 5.5498 5.5305 5.5532 5.6438 5.6138 5.6284 5.7918 5.8449 5.8708 5.9809 6.0481 6.0548 6.0642 6.0884 6.2931 6.4520 6.5433 7.9006 0.8814 1.8107 3.9443 0.9655 1.4656 4.4647 1.7438 0.8068 2.4264 19.3564 117.3592 13.7453 5.3587 0.6620 7.6148 3.0593 1.2685 3.4746 5.5262 1.0758 2.9641 0.9035 2.6364 0.5051 25.4411 15.6137 0.2064 2.1389 7.8969 10.3417 11.1974 63.5017 2.5865 2.7320 2.3935 1.7847 0.5998 4.8385 2.1086 0.6602 21.9280 4.0585 21.9195 1.0102 62.9722 5.2508 7.1759 5.2782 3.0062 18.8815 13.3163 30.3030 8.1932 43.8533 12.5415 5.9140 26.0371 26.8149 11.5079 2.5831 28.2825 1.7054 11.6429 4.4146 10.8101 22.6414 13.0006 11.5826 4.2161 8.9604 8.7180 30.3956 4.7494 3.6971 6.5935 6.2549 11.5355 11.0980 4.3919 6.3814 3.4443 15.0354 4.6484 11.9549 15.3339 7.9321 6.7114 15.2520 117.7678 172.4850 227.5600 92.3341 43.8002 30.9452 31.0060 61.4749 9.6515 1.4260 22.5689 52.1635 37.0059 29.6150 38.8037 26.2733 15.2750 39.6734 50.1711 19.9060 8.6307 8.1133 1.4774 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.03 0.19 -0.12 0.01 0.08 0.07 0.02 -0.10 -0.03 -0.02 -0.05 0.00 -0.01 -0.11 0.05 0.01 -0.06 0.03 -0.01 -0.11 0.00 -0.01 -0.11 0.02 0.00 -0.12 0.02 0.00 0.02 0.02 -0.04 -0.16 0.13 0.03 -0.04 -0.01 -0.02 -0.06 0.08 0.00 0.09 0.10 0.01 0.05 -0.05 0.00 0.04 -0.10 0.01 0.07 -0.12 0.03 0.16 -0.15 0.03 0.18 -0.03 0.01 -0.10 0.10 0.02 -0.05 0.05 -0.02 -0.12 -0.02 -0.02 -0.12 -0.01 0.01 -0.09 0.01 -0.03 -0.12 0.01 0.02 -0.15 0.00 0.00 0.04 -0.04 0.01 0.03 0.03 0.04 -0.26 0.05 -0.16 -0.20 0.19 0.04 -0.04 0.15 0.03 -0.08 0.16 0.00 0.10 0.04 0.00 0.05 0.15 0.01 0.09 -0.03 0.00 0.03 0.08 -0.03 0.24 -0.15 0.05 0.24 -0.21 0.06 0.28 0.04 0.24 -0.12 -0.08 0.12 0.17 0.05 -0.13 0.05 -0.02 0.02 -0.01 0.01 -0.05 -0.04 -0.01 -0.09 -0.04 -0.04 -0.02 -0.01 -0.03 -0.02 -0.02 -0.01 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