Gaussian 09 GINC-KIMIK2023 CBGUSER 000058351 EM64L-G09RevD.01 22-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 267.06919999999985 0 1 AuxInfo=1/0/N:13,9,18,16,17,14,15,11,12,7,8,5,6,10,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:40ClClNNCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s1s7;s2s8;s9;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9621.inp" -scrdir="/scratch/" chk=000058351.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 000058351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 14 14 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 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 11 12 5 7 8 6 9 10 6 19 20 21 22 11 23 24 12 25 26 13 27 28 14 15 29 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 1.7799 1.78 1.4624 1.4625 1.4626 1.4435 1.4638 1.402 1.5233 1.0939 1.0967 1.0993 1.0917 1.5207 1.0929 1.098 1.5207 1.0935 1.098 1.5166 1.0957 1.0979 1.3992 1.3992 1.0946 1.0906 1.0946 1.0904 1.0957 1.0933 1.0947 1.3948 1.0844 1.3948 1.0845 1.3947 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 9 3 3 3 6 6 19 4 4 4 5 5 21 3 3 3 11 11 23 3 3 3 12 12 25 4 4 4 13 13 27 4 4 14 1 1 1 7 7 29 2 2 2 8 8 31 9 9 9 33 33 34 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 9 10 10 6 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 15 15 7 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 110.4585 110.4522 110.4549 118.5792 121.4325 119.9852 110.3768 111.6928 110.9211 104.8874 111.9533 106.8215 109.6322 109.7852 108.7679 108.6343 115.7829 104.0264 110.0039 111.6986 111.3145 105.4797 110.1771 107.9923 109.9977 111.6338 111.4472 104.9942 110.5314 108.0369 110.1461 112.5498 109.5031 112.1078 107.9939 104.2674 120.317 120.2922 119.3909 110.2868 107.7598 103.4861 111.9341 113.7094 109.1897 110.2869 107.7479 103.6561 111.8705 113.7606 109.0573 110.7849 113.0204 110.0224 107.3552 107.7509 107.7067 120.3089 123.5601 116.1306 120.2998 123.2781 116.4221 119.998 120.0602 119.9418 119.9975 120.057 119.9455 120.0049 120.0004 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 3 3 3 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 15 15 4 4 14 14 10 10 36 36 10 10 37 37 14 14 38 38 15 15 39 39 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 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 11 23 24 11 23 24 12 25 26 12 25 26 5 21 22 5 21 22 13 27 28 13 27 28 14 15 14 15 4 21 22 4 21 22 4 21 22 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 -60.0066 -176.2841 64.6705 177.4991 61.2216 -57.8239 -178.919 64.3017 -56.5031 -56.4262 -173.2056 65.9897 -58.9268 -175.0641 64.0266 178.5767 62.4395 -58.4699 98.0502 -21.215 -134.4359 -81.3161 159.4186 46.1978 99.7184 -134.38 -18.9025 -80.9059 44.9958 160.4733 179.3653 -0.6254 0.0077 -179.983 178.8385 -61.1909 55.3568 -60.7143 59.2563 175.804 54.7538 174.7244 -68.7279 -179.3242 -59.3619 64.9611 -58.7208 61.2415 -174.4355 57.59 177.5523 -58.1246 -179.329 -59.4234 64.7105 -59.0884 60.8171 -175.0489 57.1811 177.0866 -58.7794 -58.7533 61.7734 -177.7919 175.0955 -64.3778 56.0569 60.7886 -178.6847 -58.25 -179.9698 -0.2209 0.021 179.7699 179.9814 0.0404 -0.0093 -179.9504 -0.02 179.94 -179.7869 0.173 -0.0033 -179.9692 179.9417 -0.0242 0.0072 179.9889 -179.9528 0.0289 0.0044 -179.9773 179.9703 -0.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62570 LenC2= 11201 LenP2D= 34944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.42D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00167 0.00416 0.00438 0.00490 0.00534 0.00739 0.00869 0.01042 0.01172 0.01446 0.02010 0.02071 0.02101 0.02139 0.02154 0.02156 0.02157 0.02158 0.02289 0.02411 0.04232 0.04326 0.04453 0.04590 0.04993 0.05218 0.05428 0.05529 0.05536 0.05606 0.05661 0.05667 0.05692 0.05719 0.05799 0.05873 0.09020 0.09336 0.09480 0.09592 0.09719 0.12608 0.12739 0.12913 0.13008 0.13123 0.15411 0.15559 0.15967 0.15997 0.16000 0.16000 0.16007 0.16025 0.16046 0.16067 0.16098 0.16427 0.18771 0.20744 0.21675 0.21895 0.21970 0.22002 0.22045 0.22147 0.22323 0.22530 0.22908 0.23531 0.23666 0.25022 0.26082 0.27755 0.29947 0.30295 0.30711 0.30959 0.32558 0.33591 0.33863 0.33941 0.34016 0.34054 0.34175 0.34289 0.34307 0.34324 0.34373 0.34474 0.34485 0.34572 0.34673 0.34754 0.34848 0.35179 0.35246 0.35261 0.35325 0.35668 0.35820 0.36719 0.36848 0.36967 0.39225 0.40509 0.42116 0.42385 0.45106 0.46368 0.46527 0.46677 0.48070 RFO step: Lambda=-1.17055666D-08. 1 2 0.00048647 0.00000011 0.00000010 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.58777 3.58708 2.78830 2.78277 2.78225 2.77766 2.78905 2.66118 2.94110 2.09073 2.10244 2.09106 2.09158 2.90596 2.09020 2.09784 2.90661 2.08897 2.09896 2.92497 2.09023 2.09166 2.70535 2.70607 2.07844 2.07998 2.07859 2.08011 2.08854 2.08564 2.09016 2.66325 2.06698 2.66286 2.06812 2.67149 2.07210 2.67122 2.07207 2.06847 2.04826 2.05476 2.05613 2.03848 2.12181 2.12067 1.96676 1.89544 1.94527 1.89084 1.90111 1.86066 1.97082 1.90688 1.92431 1.88781 1.91639 1.85354 1.92573 1.91165 1.95230 1.90230 1.90660 1.86372 1.91960 1.91289 1.95461 1.90146 1.90691 1.86706 1.98633 1.91090 1.88267 1.92351 1.90605 1.84890 2.11842 2.11844 2.04632 1.91419 1.85201 1.83908 1.95614 1.96324 1.93204 1.91624 1.85204 1.83920 1.95724 1.96169 1.93039 1.93326 1.93822 1.93112 1.88102 1.88672 1.89173 2.11157 2.10323 2.06833 2.11287 2.10476 2.06552 2.11596 2.07408 2.09310 2.11472 2.07492 2.09352 2.06489 2.10938 2.10892 -1.38397 2.80428 0.75965 2.28255 0.18761 -1.85702 2.09544 0.00133 -2.06149 -1.57149 2.61758 0.55476 -1.51548 2.67766 0.60845 2.15342 0.06337 -2.00583 1.67014 -0.43145 -2.46221 -1.54202 2.63957 0.60881 1.60749 -2.51456 -0.51026 -1.46358 0.69756 2.70186 -3.02736 0.11931 0.04035 -3.09617 -3.13996 -1.02751 0.98800 -1.04237 1.07008 3.08559 0.97508 3.08754 -1.18014 3.13856 -1.09236 1.09800 -1.04489 1.00738 -3.08544 0.98550 3.03777 -1.05505 3.10105 -1.12783 1.05996 -1.08515 0.96916 -3.12624 0.94893 3.00324 -1.09215 -1.04800 1.04154 -3.14005 3.08089 -1.11275 0.98884 1.05668 -3.13696 -1.03537 -3.12969 0.02444 0.00703 -3.12203 3.13880 0.00754 0.00208 -3.12918 -0.01009 3.14129 3.11922 -0.01259 -0.00844 3.14092 3.12304 -0.01079 0.00369 -3.13678 3.13540 -0.00507 0.00550 -3.13722 3.13925 -0.00347 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00007 -0.00002 0.00002 0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00006 -0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00003 -0.00006 0.00002 0.00004 0.00001 -0.00001 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0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00022 0.00025 0.00026 -0.00006 -0.00003 -0.00002 -0.00071 -0.00074 -0.00071 -0.00045 -0.00047 -0.00044 -0.00014 -0.00017 -0.00016 -0.00041 -0.00044 -0.00042 -0.00014 -0.00013 -0.00013 0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 -0.00014 -0.00014 -0.00013 -0.00001 -0.00006 0.00017 0.00012 0.00022 0.00020 0.00026 0.00019 0.00017 0.00023 0.00021 0.00020 0.00025 0.00021 0.00019 0.00020 0.00025 0.00023 0.00023 0.00028 0.00026 0.00027 0.00017 0.00017 0.00016 0.00025 0.00024 0.00024 0.00025 0.00025 0.00024 0.00029 0.00028 0.00030 0.00030 0.00029 0.00031 0.00027 0.00027 0.00028 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00012 -0.00014 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00008 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00000 0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00009 -0.00001 -0.00001 -0.00003 -0.00006 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00011 0.00003 -0.00008 -0.00001 -0.00002 -0.00003 0.00010 0.00008 -0.00010 -0.00004 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00009 0.00000 -0.00011 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00033 0.00031 0.00031 0.00028 0.00026 0.00026 -0.00004 -0.00011 -0.00004 0.00001 -0.00006 0.00001 -0.00014 -0.00020 -0.00017 -0.00019 -0.00025 -0.00022 -0.00010 -0.00011 -0.00013 0.00031 0.00030 0.00028 0.00025 0.00022 0.00027 -0.00016 -0.00019 -0.00014 -0.00036 -0.00038 0.00007 0.00005 -0.00005 -0.00006 0.00000 -0.00002 -0.00003 0.00002 -0.00005 -0.00006 -0.00001 0.00015 0.00018 0.00011 0.00024 0.00028 0.00021 0.00019 0.00023 0.00016 0.00029 0.00035 0.00027 0.00042 0.00048 0.00040 0.00037 0.00042 0.00034 0.00054 0.00052 0.00054 0.00057 0.00055 0.00057 0.00052 0.00049 0.00051 0.00005 0.00006 0.00007 0.00008 -0.00005 -0.00012 -0.00007 -0.00014 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00009 0.00006 -0.00004 -0.00006 -0.00006 -0.00007 0.00004 0.00006 0.00007 0.00008 3.58766 3.58693 2.78829 2.78278 2.78224 2.77769 2.78910 2.66110 2.94115 2.09073 2.10244 2.09105 2.09158 2.90600 2.09022 2.09784 2.90668 2.08898 2.09894 2.92498 2.09022 2.09165 2.70538 2.70607 2.07844 2.07998 2.07860 2.08012 2.08854 2.08564 2.09015 2.66324 2.06699 2.66286 2.06813 2.67151 2.07210 2.67121 2.07207 2.06847 2.04826 2.05476 2.05615 2.03846 2.12182 2.12071 1.96685 1.89543 1.94525 1.89081 1.90105 1.86067 1.97079 1.90687 1.92429 1.88785 1.91639 1.85357 1.92584 1.91168 1.95222 1.90229 1.90658 1.86369 1.91970 1.91297 1.95451 1.90142 1.90689 1.86704 1.98629 1.91091 1.88266 1.92350 1.90607 1.84894 2.11843 2.11845 2.04630 1.91421 1.85205 1.83909 1.95609 1.96325 1.93201 1.91625 1.85214 1.83920 1.95713 1.96172 1.93037 1.93322 1.93822 1.93112 1.88102 1.88675 1.89173 2.11158 2.10322 2.06832 2.11288 2.10475 2.06551 2.11596 2.07408 2.09310 2.11473 2.07490 2.09353 2.06488 2.10938 2.10893 -1.38364 2.80459 0.75996 2.28282 0.18787 -1.85676 2.09540 0.00122 -2.06153 -1.57148 2.61752 0.55477 -1.51563 2.67746 0.60828 2.15323 0.06312 -2.00605 1.67004 -0.43156 -2.46234 -1.54171 2.63987 0.60910 1.60775 -2.51433 -0.50999 -1.46374 0.69737 2.70171 -3.02772 0.11892 0.04041 -3.09613 -3.14001 -1.02757 0.98800 -1.04239 1.07005 3.08561 0.97503 3.08747 -1.18015 3.13870 -1.09218 1.09812 -1.04465 1.00766 -3.08523 0.98569 3.03800 -1.05489 3.10134 -1.12747 1.06024 -1.08473 0.96964 -3.12583 0.94930 3.00367 -1.09181 -1.04746 1.04206 -3.13951 3.08146 -1.11221 0.98941 1.05720 -3.13647 -1.03486 -3.12964 0.02450 0.00710 -3.12194 3.13875 0.00742 0.00201 -3.12932 -0.01010 3.14129 3.11919 -0.01261 -0.00842 3.14091 3.12313 -0.01072 0.00365 -3.13684 3.13534 -0.00515 0.00554 -3.13716 3.13932 -0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002025 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.652028e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 11 12 5 7 8 6 9 10 6 19 20 21 22 11 23 24 12 25 26 13 27 28 14 15 29 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 1.8986 1.8982 1.4755 1.4726 1.4723 1.4699 1.4759 1.4082 1.5564 1.1064 1.1126 1.1065 1.1068 1.5378 1.1061 1.1101 1.5381 1.1054 1.1107 1.5478 1.1061 1.1069 1.4316 1.432 1.0999 1.1007 1.0999 1.1007 1.1052 1.1037 1.1061 1.4093 1.0938 1.4091 1.0944 1.4137 1.0965 1.4135 1.0965 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 9 3 3 3 6 6 19 4 4 4 5 5 21 3 3 3 11 11 23 3 3 3 12 12 25 4 4 4 13 13 27 4 4 14 1 1 1 7 7 29 2 2 2 8 8 31 9 9 9 33 33 34 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 9 10 10 6 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 15 15 7 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 117.3567 117.7289 117.8076 116.7963 121.5709 121.5055 112.6869 108.6005 111.4557 108.3369 108.9254 106.6078 112.9195 109.2562 110.2547 108.1638 109.801 106.2 110.336 109.5298 111.8587 108.994 109.2401 106.7834 109.9851 109.6007 111.9908 108.9457 109.2579 106.9745 113.8083 109.4866 107.8689 110.2088 109.2086 105.9342 121.3763 121.3776 117.2454 109.675 106.1123 105.3713 112.0784 112.4856 110.6979 109.7925 106.1142 105.3784 112.1414 112.3967 110.6029 110.7676 111.0517 110.6448 107.7744 108.1013 108.3879 120.9838 120.506 118.5064 121.0583 120.5938 118.3453 121.2353 118.8363 119.926 121.1646 118.8842 119.9497 118.3093 120.8585 120.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 3 3 3 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 15 15 4 4 14 14 10 10 36 36 10 10 37 37 14 14 38 38 15 15 39 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 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 6 19 20 11 23 24 11 23 24 12 25 26 12 25 26 5 21 22 5 21 22 13 27 28 13 27 28 14 15 14 15 4 21 22 4 21 22 4 21 22 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 -79.2955 160.6732 43.5249 130.7804 10.7491 -106.3992 120.0599 0.0761 -118.1145 -90.04 149.9762 31.7855 -86.8307 153.4184 34.8618 123.382 3.6311 -114.9256 95.692 -24.7203 -141.0741 -88.3514 151.2363 34.8825 92.1025 -144.0734 -29.2355 -83.8569 39.9672 154.8051 -173.4547 6.8359 2.3117 -177.3977 -179.9066 -58.8719 56.6083 -59.7236 61.3112 176.7913 55.8681 176.9029 -67.6169 179.8262 -62.5877 62.911 -59.8677 57.7185 -176.7828 56.4651 174.0513 -60.4501 177.6768 -64.6196 60.7314 -62.1747 55.5288 -179.1201 54.3697 172.0732 -62.5757 -60.0459 59.676 -179.9115 176.5219 -63.7561 56.6563 60.5432 -179.7348 -59.3224 -179.318 1.4002 0.4028 -178.8789 179.8399 0.4323 0.1191 -179.2886 -0.5779 179.9826 178.718 -0.7216 -0.4834 179.9613 178.9373 -0.618 0.2114 -179.724 179.6449 -0.2905 0.3153 -179.7492 179.8659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.06919999999985 AuxInfo=1/0/N:13,9,18,16,17,14,15,11,12,7,8,5,6,10,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:40ClClNNCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s1s7;s2s8;s9;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901626 0.000000 4.027845 4.027957 0.000000 6.627611 6.704108 3.713759 0.000000 5.113584 4.496679 1.462383 2.425173 0.000000 5.343010 5.949117 2.451560 1.443480 1.523261 0.000000 2.712477 5.113462 1.462462 4.177008 2.402586 2.868805 0.000000 4.480463 2.712521 1.462581 4.827542 2.402591 3.754475 2.402695 0.000000 7.838213 7.145135 4.616790 1.463809 3.358435 2.499591 5.336904 5.644761 0.000000 6.951612 7.363903 4.490376 1.401965 3.191830 2.481903 4.684820 5.481245 2.481841 0.000000 1.779868 5.276484 2.443984 5.640244 3.748821 4.267075 1.520743 2.823677 6.713743 6.200126 0.000000 5.939757 1.779958 2.443954 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0.74619 0.50802 0.89767 0.91538 0.85439 0.08433 0.19299 0.19683 1.17425 0.81407 0.74675 0.50137 0.92450 0.89255 0.85059 0.17638 0.08261 0.20806 1.17439 0.81407 0.75464 0.52428 0.91692 0.89630 0.80860 0.16893 0.03894 0.16894 1.17439 0.81407 0.75451 0.52575 0.90336 0.90779 0.81063 0.02138 0.16949 0.18607 1.17433 0.81417 0.75051 0.50825 0.90451 0.89851 0.83798 0.07555 0.07605 0.22465 0.52329 0.25125 0.51965 0.23626 0.51679 0.23639 0.52388 0.22907 0.52076 0.23770 0.51704 0.27593 0.52095 0.24263 0.51680 0.27344 0.52022 0.25233 0.52034 0.25776 0.51163 0.21092 0.51891 0.19821 0.51183 0.21200 0.51916 0.19924 0.51382 0.26374 0.51479 0.23320 0.51448 0.27260 0.52257 0.23726 0.52350 0.23595 0.52172 0.25151 0.52155 0.25149 0.52088 0.25069 -0.7973 -2.2300 1.5184 2.8132 -133.3286 -128.9269 -128.8997 3.2820 4.0195 -9.6707 -2.9436 1.4582 1.4854 3.2820 4.0195 -9.6707 -233.9400 -43.5639 28.8042 -112.7052 -14.9064 14.6379 -76.1981 4.1534 0.4649 -17.4452 -7164.4543 -2690.9507 -1470.9447 20.8211 336.5663 -160.6172 -263.5712 165.9859 -197.4348 -1802.5853 -1502.0495 -697.2322 -208.0921 63.6537 -9.7579 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 0 267.06919999999985 AuxInfo=1/0/N:13,9,18,16,17,14,15,11,12,7,8,5,6,10,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:40ClClNNCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s1s7;s2s8;s9;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.160319 0.000000 4.155580 4.152973 0.000000 6.634112 6.875778 3.827629 0.000000 5.159322 4.937146 1.475506 2.522817 0.000000 5.347434 5.836578 2.524049 1.469876 1.556364 0.000000 2.816954 5.194980 1.472580 4.574163 2.518440 3.263585 0.000000 4.978930 2.818905 1.472301 4.911890 2.523165 3.718480 2.521706 0.000000 7.843583 6.903014 4.682128 1.475904 3.417614 2.508952 5.691943 5.472272 0.000000 6.928220 8.089064 4.666644 1.408238 3.363030 2.512193 5.097675 5.880147 2.516688 0.000000 1.898568 5.507161 2.471266 5.247752 3.591511 3.830736 1.537768 3.321807 6.293945 5.849269 0.000000 5.717082 1.898199 2.466051 5.202142 3.285294 4.033186 3.614815 1.538113 5.425405 6.402267 3.908409 0.000000 8.415911 7.759089 5.715117 2.533463 4.633732 3.391075 6.623261 6.545630 1.547830 3.336106 6.922212 6.258986 0.000000 8.310509 9.232545 6.036927 2.476286 4.666256 3.827346 6.519741 7.172437 2.925547 1.431612 7.273118 7.624532 3.466327 0.000000 6.113097 8.427188 4.565178 2.476632 3.502207 2.927272 4.584274 5.911487 3.835110 1.431990 5.366768 6.691184 4.631325 2.444821 0.000000 8.888987 10.456186 7.037919 3.763587 5.718255 4.983003 7.315661 8.235798 4.334506 2.472459 8.096339 8.833397 4.780510 1.409333 2.813461 0.000000 6.893713 9.760471 5.836705 3.764319 4.825797 4.335275 5.674404 7.175912 4.989785 2.473518 6.451004 8.049453 5.673962 2.815136 1.409125 2.427339 0.000000 8.278251 10.715185 6.975148 4.287704 5.807088 5.210215 6.975242 8.259252 5.213221 2.879482 7.760232 9.042232 5.758346 2.459887 2.458724 1.413693 1.413547 0.000000 6.137094 4.473884 2.107739 2.763500 1.106367 2.174800 3.416704 2.535786 3.200566 3.768570 4.472698 3.062655 4.542425 4.880106 4.209011 6.029595 5.508558 6.317140 0.000000 5.298126 5.751905 2.148450 2.745872 1.112562 2.187069 2.714430 3.181920 3.840501 3.124425 4.026419 4.225405 5.157641 4.384908 2.970923 5.235306 4.138094 5.156370 1.779178 0.000000 5.591976 5.370278 2.753499 2.111343 2.172655 1.106541 3.663343 3.695354 2.564663 3.368069 3.911847 3.574620 3.125865 4.536510 3.950376 5.789410 5.344907 6.147306 2.491571 3.088717 0.000000 4.581451 6.455281 2.762110 2.124152 2.194174 1.106818 2.979803 4.152163 3.359268 2.680225 3.310555 4.580419 3.969546 4.055697 2.637406 5.015620 3.964496 5.001636 3.093017 2.571247 1.769990 0.000000 2.974707 6.157509 2.116820 4.176338 2.534592 3.064378 1.106088 3.395611 5.473132 4.415497 2.166875 4.513139 6.412155 5.815334 3.679915 6.467478 4.659589 6.001523 3.580616 2.371499 3.739575 2.578497 0.000000 2.947894 5.242782 2.148996 5.502434 3.259643 4.262283 1.110132 2.663719 6.604697 5.954746 2.173065 3.966497 7.633310 7.348443 5.346429 8.068023 6.316173 7.638185 4.006148 3.262542 4.685239 4.044838 1.779030 0.000000 4.591310 2.998386 2.116983 5.859286 3.409128 4.593036 2.544612 1.105435 6.523459 6.731728 3.188142 2.166068 7.564902 8.068769 6.582482 9.055408 7.773603 8.946664 3.576083 3.899306 4.602296 4.837152 3.553932 2.289620 0.000000 5.866303 2.931856 2.150834 5.037031 2.681125 4.085560 3.243389 1.110721 5.495909 5.949838 4.301915 2.174037 6.734742 7.138831 6.051280 8.179614 7.261647 8.255076 2.350002 3.125856 4.192731 4.683428 3.929682 3.229589 1.781182 0.000000 8.680349 7.502023 5.386768 2.119176 4.006579 3.363358 6.408388 6.102738 1.106099 2.696362 7.172610 6.160876 2.191361 2.654194 4.078034 3.986274 5.042588 5.027776 3.647467 4.207869 3.591415 4.209815 6.118203 7.237911 7.166198 5.943432 0.000000 7.775444 5.921222 4.259956 2.099036 3.142091 2.561321 5.468136 4.795236 1.106860 3.369018 6.074796 4.572357 2.179049 3.950347 4.543342 5.348666 5.798542 6.154772 2.655963 3.783884 2.333146 3.587397 5.460054 6.324774 5.882998 4.781622 1.766583 0.000000 2.444028 5.886548 2.777699 4.729431 3.574374 3.352539 2.201337 3.820122 5.734997 5.358972 1.099862 4.136970 6.164536 6.743057 4.990840 7.604906 6.114874 7.354796 4.478168 4.121053 3.313150 2.701397 2.517051 3.103361 3.945173 4.801027 6.689087 5.608686 0.000000 2.433906 4.867975 2.786617 5.938418 4.117036 4.474211 2.207008 3.152725 6.820098 6.700378 1.100677 3.481606 7.422169 8.119317 6.345615 9.029076 7.486086 8.771597 4.814095 4.698826 4.340719 4.133594 3.102985 2.546555 2.820394 4.221214 7.725927 6.441908 1.810229 0.000000 5.236572 2.443778 2.788427 5.562255 3.800138 4.266896 3.627899 2.202490 5.851556 6.755736 3.468697 1.099944 6.476241 8.026044 6.972903 9.225255 8.332605 9.382306 3.821953 4.778060 3.674974 4.608018 4.585622 4.055570 2.503750 3.103475 6.711915 5.076183 3.620600 2.856207 0.000000 6.353985 2.433723 2.761957 4.573639 3.081879 3.599902 4.111966 2.206267 4.557941 5.873591 4.471932 1.100746 5.355197 6.986756 6.383354 8.269793 7.772190 8.635545 2.629724 4.108339 3.011696 4.340898 4.833669 4.643427 3.102034 2.559793 5.279469 3.622053 4.470683 4.221616 1.809317 0.000000 7.821079 7.408681 5.418395 2.815412 4.571117 3.209076 6.257290 6.261064 2.197817 3.764010 6.327785 5.843617 1.105209 4.184609 4.863956 5.466877 5.995741 6.272738 4.609648 5.248386 2.675357 3.640291 6.139938 7.313271 7.219700 6.622412 3.110878 2.530995 5.485601 6.765454 5.886377 5.002529 0.000000 8.704506 8.748440 6.346000 2.816342 5.206466 3.870512 7.088572 7.323576 2.200262 3.147755 7.378362 7.172090 1.103674 2.958208 4.402472 4.107358 5.233491 5.134421 5.257115 5.561565 3.818727 4.234371 6.720618 8.113797 8.309560 7.521762 2.569990 3.104121 6.571552 7.993246 7.355925 6.326817 1.784464 0.000000 9.382907 8.008390 6.478212 3.479789 5.414966 4.317806 7.507519 7.137253 2.196899 4.297100 7.810594 6.690436 1.106064 4.235334 5.651407 5.516988 6.656853 6.622397 5.136314 5.984755 3.931297 4.995523 7.377214 8.488701 8.190716 7.252634 2.519837 2.521691 7.073813 8.217593 6.951760 5.693659 1.790106 1.792102 0.000000 9.062105 9.293544 6.488356 2.732580 5.082087 4.193343 7.156933 7.501403 2.583763 2.199023 7.873783 7.773290 2.928546 1.093801 3.448251 2.157321 3.908366 3.436185 5.094883 4.964958 4.696696 4.609117 6.568714 8.015641 8.474942 7.425355 2.082810 3.627539 7.297721 8.634811 8.206484 7.009753 3.844554 2.412658 3.478449 0.000000 5.047900 7.796696 3.757713 2.734641 2.957563 2.592634 3.567986 5.161566 4.205618 2.200800 4.350250 6.037376 5.054653 3.449356 1.094400 3.907293 2.155857 3.434711 3.865307 2.437234 3.633874 2.076851 2.615036 4.323283 5.722015 5.412875 4.632114 4.706860 4.069646 5.356456 6.250803 5.886106 5.090592 4.996271 6.102492 4.375552 0.000000 9.976292 11.330357 8.057902 4.637126 6.699260 5.947585 8.392739 9.210626 4.954391 3.455921 9.171047 9.753652 5.248169 2.163150 3.909884 1.096508 3.426312 2.178880 6.914954 6.237112 6.683601 6.039568 7.558336 9.142743 10.063616 9.105281 4.447143 5.988347 8.653819 10.090378 10.171614 9.126414 6.037220 4.478177 5.827940 2.460243 5.003792 0.000000 6.574213 10.157432 6.103108 4.637884 5.293977 4.957566 5.682628 7.455437 5.955624 3.457074 6.426959 8.451892 6.653335 3.911546 2.163475 3.426485 1.096494 2.178991 6.085208 4.525062 5.985334 4.427682 4.597674 6.204347 7.915520 7.582955 6.067909 6.694545 6.192406 7.499543 8.684316 8.305986 6.878861 6.236499 7.668050 5.004840 2.458405 4.341343 0.000000 8.982523 11.744660 7.951063 5.382290 6.825839 6.278290 7.849961 9.238664 6.280980 3.974070 8.628974 10.080252 6.773649 3.452788 3.451697 2.187246 2.186836 1.094588 7.350302 6.110182 7.224451 6.012160 6.830067 8.449350 9.878976 9.216498 6.039298 7.232978 8.251699 9.668218 10.415925 9.703403 7.298568 6.080041 7.606422 4.336683 4.334885 2.522183 2.521987 0.000000 0.3417956 0.1564543 0.1177010 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= 223 223 223 224 224 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62570 LenC2= 11087 LenP2D= 34337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.04D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1574.87453232498 -1574.97310670082 -0.098574375834 -1575.16320445159 -0.190097750776 -1575.16266000158 0.000544450012 -1575.18445949104 -0.021799489456 -1575.18548352855 -0.001024037514 -1575.18551812985 -0.000034601298 -1575.18552399794 -0.000005868089 -1575.18556191211 -0.000037914169 -1575.18556250965 -0.000000597548 -1575.18556243183 0.000000077827 -1575.18556275299 -0.000000321164 -1575.18556275971 -0.000000006719 -1575.18556276028 -0.000000000571 -1575.18556276040 -0.000000000119 -1575.18556276042 -0.000000000019 -1575.18556276 16 1.570527805187e+03 -6.803530772747e+03 2.110139557122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.13668781e-01 -8.77354366e-01 5.97372708e-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 17 17 7 7 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 1 1 -0.002269456 0.043064280 0.011077143 0.031029055 -0.008863352 -0.030474832 0.005589551 -0.006105931 0.006167612 -0.011844649 -0.009696425 -0.006279845 -0.000846886 0.001224282 0.012583892 -0.007045903 -0.003027800 0.006119465 0.012982837 0.003809690 0.009272250 0.006660376 -0.015106920 0.002499487 0.006804870 0.002888101 0.003228434 0.019565214 -0.016977488 0.017847905 0.008651552 -0.020257565 -0.007187917 -0.019494045 -0.002481281 0.013667111 -0.008095884 -0.007117185 0.009934748 -0.020751452 -0.007380029 -0.006073110 0.006188338 0.020061840 -0.007262834 -0.002643393 -0.001714223 -0.000978834 0.001384730 0.003513552 -0.000511152 -0.012077109 0.011662317 -0.011562103 0.003055391 -0.005344106 -0.000688029 -0.007468066 0.006463293 -0.009797338 0.001849070 -0.004068065 0.002315874 0.002216442 0.009349321 -0.003145972 -0.005650519 -0.001340801 0.003413636 -0.003916492 0.008621649 -0.010137248 0.004003271 0.004469959 0.002383548 -0.002288018 0.004668313 -0.012652786 -0.005470277 -0.000274558 -0.006384741 0.007334791 -0.000555347 0.000234621 -0.000656089 -0.004442876 0.002607353 0.002157752 -0.004704169 -0.004124569 0.000199004 0.000883803 0.005204140 -0.006566360 -0.000017297 0.001556063 0.003622939 0.002714229 0.003916929 -0.004440071 0.003707916 -0.002969000 -0.003519549 -0.006843998 0.004641566 0.002402863 -0.005778500 0.004448356 0.006534401 -0.001622365 0.003776356 -0.005792675 -0.002840339 -0.001075280 0.002628242 0.005690101 -0.001814483 -0.004023794 0.003767974 -0.003776415 0.043064280 0.009343434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1575.21825850631 -1575.21826492085 -0.000006414547 -1575.21826491810 0.000000002754 -1575.21826493644 -0.000000018337 -1575.21826493938 -0.000000002941 -1575.21826493969 -0.000000000313 -1575.21826493972 -0.000000000031 -1575.21826494 7 1.569150344295e+03 -6.723370631009e+03 2.070916773702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689232 -100.687715 -14.020947 -14.018521 -9.961687 -9.960055 -9.950116 -9.949953 -9.945801 -9.941801 -9.941750 -9.941324 -9.899628 -9.899407 -9.896332 -9.895150 -9.895007 -9.889420 -9.167833 -9.166314 -6.993398 -6.991874 -6.980117 -6.979889 -6.978604 -6.978369 -0.873686 -0.862329 -0.774954 -0.767222 -0.761387 -0.711103 -0.692121 -0.690688 -0.667874 -0.657253 -0.627000 -0.590206 -0.575208 -0.573882 -0.539106 -0.537680 -0.512934 -0.483696 -0.468171 -0.458494 -0.442581 -0.427731 -0.426291 -0.416740 -0.413165 -0.400798 -0.393411 -0.386727 -0.376877 -0.375045 -0.368862 -0.363872 -0.360087 -0.353358 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0.721811 0.728893 0.755444 0.793738 0.809155 0.854559 0.861286 0.873368 0.881407 0.898858 0.913262 0.920394 0.934285 0.942766 0.955239 0.966786 0.967734 0.991648 1.002869 1.014448 1.026761 1.029868 1.049266 1.062149 1.072142 1.081417 1.088532 1.098633 1.103379 1.112351 1.133022 1.135302 1.156896 1.166032 1.188315 1.222884 1.234597 1.253511 1.320595 1.326529 1.350737 1.402524 1.442329 1.498694 1.522311 1.571828 5.903076 5.904393 5.904918 5.906601 5.921080 5.925067 8.641936 8.674840 22.301349 22.451337 22.487605 22.511803 22.522135 22.565531 22.571599 22.577717 22.614705 22.616245 22.646061 22.648294 22.697473 22.786657 31.498371 31.562001 217.512800 217.551015 137.017168 137.017166 22.046982 22.049572 15.957770 15.957676 15.958513 15.958482 15.957613 15.957822 15.959191 15.958143 15.955919 15.955943 15.954813 15.954889 15.957113 15.956152 21.398413 21.398418 20.480096 20.480101 20.497353 20.497664 20.497349 20.497671 1.749553 1.784718 2.258141 2.382911 1.580217 1.538217 1.579513 2.143558 1.622335 1.770928 1.832532 1.549281 1.666674 1.536018 1.393735 1.393963 1.431612 1.050006 1.066191 1.167257 1.235521 1.281013 1.111851 1.245732 1.149496 1.260987 1.201737 1.280386 1.370533 1.327947 1.373375 1.258377 1.634831 1.440784 1.386411 1.287837 1.248672 1.396498 1.173467 1.167668 1.121596 1.385842 1.400265 2.290942 2.320052 2.315038 2.286181 1.351844 1.130266 1.771280 1.593390 2.476549 1.358767 2.529967 1.540022 1.150308 1.009603 1.198978 1.061329 1.135670 1.170425 1.488191 1.553050 1.383361 1.455322 1.302669 1.407792 1.453510 1.319713 1.165887 1.172317 1.151420 1.266485 1.199302 1.201910 1.034926 1.336511 1.187925 1.338271 1.401112 1.389181 1.294019 1.177082 1.401502 1.227251 1.385951 1.280533 1.476442 1.249470 1.283071 1.267868 1.317680 1.191005 1.316248 1.497886 1.562458 1.527047 1.411011 1.644549 1.407488 1.832315 1.605183 1.840676 1.896431 1.744116 1.539618 2.012875 1.968232 1.885686 2.011077 2.369993 1.848445 2.178435 2.348389 1.953399 2.281544 2.339028 1.862469 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl N N 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 H H -0.012999 -0.014100 -0.052813 -0.142308 -0.381296 -0.539032 -0.278400 -0.287406 -0.417237 0.476749 -0.702752 -0.690659 -0.680377 -0.384135 -0.371139 -0.266010 -0.267435 -0.264512 0.225453 0.244089 0.246819 0.247049 0.241543 0.207023 0.236423 0.209762 0.227444 0.221901 0.277453 0.282880 0.276164 0.281602 0.222436 0.252015 0.212919 0.240171 0.240556 0.226772 0.226961 0.228424 0.00000 -9.96005 -9.95012 -9.94995 -9.94580 -9.94180 -9.94175 -9.94132 -9.89963 -9.89941 -9.89633 -9.89515 -9.89501 -9.88942 -9.16783 -9.16631 -6.99340 -6.99187 -6.98012 -6.97989 -6.97860 -6.97837 -0.87369 -0.86233 -0.77495 -0.76722 -0.76139 -0.71110 -0.69212 -0.69069 -0.66787 -0.65725 -0.62700 -0.59021 -0.57521 -0.57388 -0.53911 -0.53768 -0.51293 -0.48370 -0.46817 -0.45849 -0.44258 -0.42773 -0.42629 -0.41674 -0.41316 -0.40080 -0.39341 -0.38673 -0.37688 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239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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|40 H 1S|2S 0.74383 1.22404 0.97392 1.01247 1.07998 0.92938 1.80215 1.78272 1.80255 0.22788 0.22935 0.22788 0.91011 0.66331 0.91456 0.97068 0.58642 0.99209 0.74383 1.22404 0.97391 1.01249 1.07991 0.92937 1.79249 1.79488 1.80005 0.22862 0.22844 0.22805 0.78728 0.81755 0.88313 0.77834 0.83740 0.93416 1.15917 0.83126 0.80808 0.69970 0.90872 0.91943 1.23823 0.03858 0.04916 0.44666 1.15907 0.83120 0.80426 0.72629 0.94547 0.94995 1.20225 0.07609 0.04595 0.40850 1.17436 0.81419 0.73532 0.63339 0.78859 0.93481 0.89956 0.03598 0.25003 0.14232 1.17434 0.81415 0.73407 0.64903 0.78642 0.94876 0.89579 0.06120 0.24369 0.13502 1.17435 0.81424 0.73653 0.61255 0.95139 0.78951 0.89049 0.19202 0.07263 0.10018 1.17435 0.81425 0.73710 0.61126 0.86373 0.87072 0.89640 0.14175 0.08350 0.14378 1.17432 0.81427 0.73370 0.63842 0.94583 0.78281 0.90269 0.18889 0.09404 0.11911 1.17442 0.81413 0.76790 0.30351 0.88784 0.88328 0.79399 -0.12630 -0.11218 0.16790 1.17455 0.81401 0.74210 0.76356 0.95576 0.68211 0.92545 0.25639 0.10578 0.15215 1.17455 0.81402 0.74247 0.75745 0.82081 0.83226 0.90965 0.18857 0.15130 0.17475 1.17425 0.81437 0.72632 0.68031 0.91883 0.92148 0.86561 0.22227 0.21496 0.12563 1.17431 0.81413 0.74584 0.52669 0.89163 0.92117 0.82344 0.05082 0.16859 0.25626 1.17431 0.81412 0.74628 0.51987 0.92716 0.88850 0.82022 0.14083 0.05380 0.26530 1.17443 0.81411 0.75495 0.53244 0.93005 0.90472 0.76524 0.14347 -0.00149 0.21887 1.17443 0.81411 0.75481 0.53397 0.91340 0.92044 0.76660 -0.01952 0.14882 0.23243 1.17437 0.81422 0.74978 0.52489 0.91258 0.90504 0.80083 0.06828 0.07169 0.25004 0.51587 0.26539 0.51357 0.23615 0.51464 0.25667 0.51612 0.25545 0.51358 0.25331 0.51230 0.25000 0.51342 0.25192 0.51192 0.25294 0.51564 0.26035 0.51708 0.26959 0.51078 0.22038 0.51179 0.22497 0.51054 0.22450 0.51227 0.22684 0.51025 0.27259 0.51025 0.24751 0.50891 0.27644 0.51874 0.25570 0.51946 0.26781 0.51697 0.26444 0.51685 0.26383 0.51605 0.25764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl N N 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 H H -0.073323 -0.073944 -0.098979 -0.149040 -0.408537 -0.442482 -0.333904 -0.336840 -0.394090 0.445519 -0.571857 -0.565818 -0.664037 -0.372867 -0.350390 -0.236784 -0.239461 -0.271711 0.218737 0.250276 0.228689 0.228424 0.233106 0.237703 0.234659 0.235141 0.224005 0.213330 0.268836 0.263235 0.264955 0.260884 0.217157 0.242238 0.214653 0.225559 0.212736 0.218584 0.219323 0.226313 0.00000 -5.33289976e-01 -8.19848372e-01 1.01745178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3555 -2.0838 0.2586 2.4993 -139.7003 -135.1031 -126.5430 6.5463 -0.7854 -7.7788 -5.9182 -1.3210 7.2392 6.5463 -0.7854 -7.7788 -294.0095 -14.9391 -42.3409 -152.2336 21.0546 -21.0567 -46.5081 -7.9471 -29.6386 -9.3280 -8175.9273 -3454.3435 -755.1091 548.5170 -39.0195 314.7984 -102.6728 -122.8376 -8.6821 -2180.3892 -1486.4512 -694.8013 -116.5727 -49.5293 98.8265 0 -1575.2182649 9.299E-9 8.632E-6 -4.4000227,-0.9821109,5.3821336,4.8670465,-0.5839345,-5.7833379 C01 [X(C14H22Cl2N2)] -0.53329 -0.8198484 0.1017452 @ -0.000002919 -0.000011500 0.000000157 -0.000012640 0.000012677 0.000001991 -0.000008771 -0.000004935 -0.000023181 -0.000030857 0.000031839 0.000006496 -0.000002071 -0.000000861 -0.000006320 0.000004329 -0.000000040 0.000002606 0.000002406 0.000011120 0.000009486 0.000012063 0.000007833 -0.000005399 0.000009379 -0.000022265 -0.000007219 0.000031041 -0.000017094 0.000003410 0.000008697 0.000026218 0.000002707 0.000025381 -0.000028425 -0.000004582 -0.000000475 -0.000002433 0.000004728 -0.000008114 0.000003020 -0.000001435 -0.000003731 -0.000006136 0.000000684 0.000000311 -0.000010928 0.000003935 -0.000004605 0.000001535 -0.000000052 -0.000000681 0.000004722 0.000003384 -0.000000587 -0.000000773 0.000003093 0.000002445 0.000002151 0.000002270 -0.000000956 -0.000000351 -0.000002618 -0.000005337 -0.000001754 -0.000001690 -0.000004189 0.000005701 0.000000530 -0.000004209 -0.000006479 -0.000000803 0.000006249 -0.000003202 -0.000006940 -0.000008705 0.000008369 0.000006153 -0.000001393 0.000004095 0.000001586 -0.000001376 0.000000131 -0.000000005 0.000000184 -0.000003149 -0.000002975 -0.000001753 0.000003913 0.000000329 -0.000005195 0.000009364 -0.000002020 0.000003156 -0.000003700 -0.000001157 0.000001343 0.000002901 -0.000002989 -0.000000223 -0.000004644 0.000000615 0.000004986 -0.000001038 0.000001368 -0.000001295 -0.000002613 0.000002778 0.000002121 0.000001366 0.000003724 -0.000000977 -0.000001230 0.000003510 -0.000001084 -0.000000917 0.000003172 -0.000001948 -0.000002489 0.000000672 267.06919999999985 AuxInfo=1/0/N:13,9,18,16,17,14,15,11,12,7,8,5,6,10,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:40ClClNNCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s1s7;s2s8;s9;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000058351 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.06919999999985 0 1 AuxInfo=1/0/N:13,9,18,16,17,14,15,11,12,7,8,5,6,10,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:40ClClNNCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s1s7;s2s8;s9;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20977.inp" -scrdir="/scratch/" chk=000058351-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 000058351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 14 14 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 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000059 0.110558 0.026748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.026690e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.0852168105 240 544 240 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.06919999999985 AuxInfo=1/0/N:13,9,18,16,17,14,15,11,12,7,8,5,6,10,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:40ClClNNCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s1s7;s2s8;s9;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.160320 0.000000 4.155580 4.152974 0.000000 6.634112 6.875778 3.827628 0.000000 5.159323 4.937146 1.475505 2.522816 0.000000 5.347434 5.836579 2.524048 1.469876 1.556363 0.000000 2.816954 5.194980 1.472580 4.574163 2.518440 3.263585 0.000000 4.978930 2.818905 1.472302 4.911889 2.523165 3.718480 2.521706 0.000000 7.843583 6.903015 4.682128 1.475905 3.417613 2.508953 5.691944 5.472272 0.000000 6.928221 8.089064 4.666644 1.408238 3.363030 2.512194 5.097676 5.880147 2.516688 0.000000 1.898568 5.507161 2.471266 5.247751 3.591511 3.830735 1.537769 3.321807 6.293946 5.849269 0.000000 5.717082 1.898200 2.466051 5.202142 3.285294 4.033186 3.614815 1.538113 5.425406 6.402267 3.908409 0.000000 8.415912 7.759090 5.715117 2.533463 4.633732 3.391075 6.623262 6.545631 1.547830 3.336106 6.922212 6.258987 0.000000 8.310510 9.232546 6.036927 2.476286 4.666256 3.827346 6.519742 7.172437 2.925547 1.431612 7.273118 7.624532 3.466327 0.000000 6.113097 8.427188 4.565178 2.476631 3.502207 2.927272 4.584274 5.911487 3.835110 1.431990 5.366768 6.691184 4.631325 2.444822 0.000000 8.888987 10.456187 7.037918 3.763586 5.718255 4.983003 7.315661 8.235797 4.334506 2.472458 8.096339 8.833397 4.780510 1.409333 2.813460 0.000000 6.893713 9.760472 5.836705 3.764318 4.825797 4.335275 5.674404 7.175913 4.989785 2.473518 6.451004 8.049454 5.673962 2.815136 1.409125 2.427338 0.000000 8.278250 10.715185 6.975147 4.287703 5.807087 5.210215 6.975242 8.259251 5.213220 2.879481 7.760231 9.042231 5.758345 2.459887 2.458724 1.413693 1.413546 0.000000 6.137093 4.473884 2.107738 2.763500 1.106366 2.174800 3.416704 2.535785 3.200566 3.768571 4.472698 3.062655 4.542425 4.880106 4.209011 6.029595 5.508558 6.317139 0.000000 5.298126 5.751906 2.148450 2.745872 1.112563 2.187070 2.714430 3.181920 3.840502 3.124426 4.026419 4.225405 5.157642 4.384909 2.970924 5.235306 4.138094 5.156369 1.779178 0.000000 5.591976 5.370279 2.753498 2.111343 2.172655 1.106541 3.663344 3.695354 2.564663 3.368069 3.911847 3.574621 3.125865 4.536510 3.950376 5.789409 5.344907 6.147305 2.491571 3.088718 0.000000 4.581451 6.455282 2.762110 2.124151 2.194175 1.106818 2.979804 4.152163 3.359268 2.680225 3.310555 4.580419 3.969547 4.055697 2.637406 5.015619 3.964496 5.001636 3.093017 2.571248 1.769990 0.000000 2.974707 6.157509 2.116821 4.176338 2.534593 3.064378 1.106088 3.395611 5.473133 4.415497 2.166875 4.513139 6.412155 5.815335 3.679915 6.467478 4.659590 6.001523 3.580616 2.371499 3.739575 2.578497 0.000000 2.947894 5.242783 2.148997 5.502433 3.259643 4.262283 1.110131 2.663719 6.604697 5.954747 2.173065 3.966497 7.633310 7.348443 5.346428 8.068022 6.316173 7.638185 4.006148 3.262542 4.685240 4.044838 1.779030 0.000000 4.591310 2.998387 2.116984 5.859286 3.409129 4.593036 2.544612 1.105436 6.523460 6.731729 3.188142 2.166067 7.564903 8.068769 6.582483 9.055408 7.773604 8.946664 3.576083 3.899307 4.602296 4.837153 3.553933 2.289620 0.000000 5.866303 2.931856 2.150834 5.037032 2.681125 4.085561 3.243388 1.110720 5.495909 5.949839 4.301915 2.174037 6.734743 7.138832 6.051281 8.179614 7.261647 8.255075 2.350003 3.125856 4.192732 4.683429 3.929682 3.229588 1.781181 0.000000 8.680349 7.502023 5.386768 2.119176 4.006578 3.363358 6.408388 6.102737 1.106099 2.696361 7.172610 6.160876 2.191361 2.654194 4.078034 3.986274 5.042588 5.027776 3.647467 4.207869 3.591414 4.209815 6.118203 7.237911 7.166198 5.943432 0.000000 7.775444 5.921223 4.259956 2.099036 3.142090 2.561322 5.468137 4.795236 1.106860 3.369018 6.074796 4.572358 2.179049 3.950348 4.543343 5.348666 5.798542 6.154771 2.655963 3.783885 2.333147 3.587398 5.460055 6.324774 5.882999 4.781623 1.766583 0.000000 2.444028 5.886549 2.777699 4.729431 3.574374 3.352539 2.201338 3.820123 5.734998 5.358972 1.099862 4.136971 6.164536 6.743057 4.990839 7.604905 6.114874 7.354795 4.478168 4.121053 3.313150 2.701397 2.517051 3.103361 3.945173 4.801027 6.689086 5.608686 0.000000 2.433905 4.867975 2.786617 5.938418 4.117037 4.474211 2.207008 3.152726 6.820099 6.700378 1.100677 3.481606 7.422170 8.119318 6.345615 9.029076 7.486087 8.771597 4.814095 4.698826 4.340719 4.133594 3.102986 2.546555 2.820394 4.221214 7.725927 6.441908 1.810230 0.000000 5.236572 2.443779 2.788427 5.562255 3.800138 4.266896 3.627898 2.202490 5.851556 6.755736 3.468697 1.099945 6.476241 8.026044 6.972903 9.225254 8.332605 9.382305 3.821953 4.778060 3.674974 4.608018 4.585622 4.055570 2.503749 3.103475 6.711915 5.076183 3.620600 2.856207 0.000000 6.353984 2.433723 2.761957 4.573639 3.081879 3.599902 4.111966 2.206266 4.557942 5.873592 4.471932 1.100747 5.355198 6.986757 6.383355 8.269793 7.772191 8.635545 2.629724 4.108340 3.011697 4.340898 4.833670 4.643427 3.102034 2.559794 5.279469 3.622053 4.470683 4.221616 1.809317 0.000000 7.821079 7.408681 5.418394 2.815412 4.571116 3.209076 6.257290 6.261063 2.197817 3.764010 6.327784 5.843617 1.105209 4.184609 4.863955 5.466877 5.995741 6.272737 4.609648 5.248386 2.675357 3.640291 6.139938 7.313271 7.219700 6.622412 3.110877 2.530994 5.485601 6.765455 5.886377 5.002529 0.000000 8.704506 8.748441 6.345999 2.816342 5.206465 3.870513 7.088572 7.323576 2.200262 3.147755 7.378362 7.172091 1.103674 2.958207 4.402472 4.107358 5.233491 5.134420 5.257115 5.561565 3.818727 4.234371 6.720618 8.113797 8.309561 7.521763 2.569990 3.104121 6.571552 7.993247 7.355925 6.326818 1.784464 0.000000 9.382907 8.008391 6.478211 3.479790 5.414966 4.317806 7.507520 7.137253 2.196899 4.297100 7.810594 6.690437 1.106064 4.235334 5.651407 5.516988 6.656853 6.622397 5.136314 5.984755 3.931297 4.995523 7.377215 8.488701 8.190716 7.252635 2.519837 2.521690 7.073813 8.217593 6.951760 5.693659 1.790106 1.792103 0.000000 9.062105 9.293544 6.488355 2.732580 5.082087 4.193343 7.156933 7.501403 2.583762 2.199023 7.873782 7.773290 2.928545 1.093801 3.448251 2.157321 3.908366 3.436185 5.094883 4.964958 4.696696 4.609116 6.568714 8.015640 8.474943 7.425355 2.082810 3.627539 7.297721 8.634811 8.206483 7.009753 3.844554 2.412657 3.478449 0.000000 5.047900 7.796697 3.757712 2.734640 2.957563 2.592634 3.567986 5.161566 4.205619 2.200801 4.350250 6.037376 5.054654 3.449356 1.094400 3.907293 2.155858 3.434710 3.865306 2.437234 3.633874 2.076851 2.615036 4.323283 5.722016 5.412875 4.632114 4.706861 4.069645 5.356456 6.250802 5.886106 5.090592 4.996271 6.102492 4.375553 0.000000 9.976292 11.330357 8.057901 4.637126 6.699259 5.947585 8.392739 9.210625 4.954391 3.455921 9.171047 9.753652 5.248169 2.163150 3.909884 1.096509 3.426312 2.178880 6.914953 6.237111 6.683600 6.039567 7.558336 9.142742 10.063616 9.105281 4.447142 5.988346 8.653818 10.090378 10.171614 9.126414 6.037220 4.478176 5.827940 2.460244 5.003792 0.000000 6.574214 10.157433 6.103108 4.637884 5.293977 4.957566 5.682629 7.455437 5.955624 3.457074 6.426959 8.451892 6.653336 3.911546 2.163475 3.426485 1.096495 2.178991 6.085209 4.525062 5.985334 4.427682 4.597674 6.204347 7.915521 7.582955 6.067909 6.694546 6.192405 7.499543 8.684316 8.305987 6.878861 6.236499 7.668050 5.004841 2.458405 4.341343 0.000000 8.982523 11.744660 7.951063 5.382289 6.825838 6.278289 7.849961 9.238663 6.280979 3.974069 8.628973 10.080251 6.773649 3.452788 3.451696 2.187246 2.186835 1.094588 7.350302 6.110182 7.224450 6.012160 6.830066 8.449349 9.878976 9.216498 6.039297 7.232978 8.251698 9.668218 10.415925 9.703402 7.298567 6.080040 7.606421 4.336683 4.334885 2.522183 2.521987 0.000000 C14H22Cl2N2 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 0 267.06919999999985 AuxInfo=1/0/N:13,9,18,16,17,14,15,11,12,7,8,5,6,10,1,2,3,4/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3/rA:40ClClNNCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4;s4;s1s7;s2s8;s9;s10;s10;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417956 0.1564543 0.1177010 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= 12880 NPrTT= 62570 LenC2= 11087 LenP2D= 34337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.04D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1574.92677584633 -1574.99673621505 -0.069960368728 -1575.16915935148 -0.172423136423 -1575.18841602504 -0.019256673560 -1575.21634262503 -0.027926599997 -1575.21793788226 -0.001595257225 -1575.21804616651 -0.000108284247 -1575.21806733379 -0.000021167282 -1575.21824932950 -0.000181995715 -1575.21824946879 -0.000000139289 -1575.21824962371 -0.000000154922 -1575.21824978889 -0.000000165172 -1575.21824981061 -0.000000021721 -1575.21824981173 -0.000000001127 -1575.21824981181 -0.000000000074 -1575.21824981179 0.000000000013 -1575.21824981 16 1.569150381980e+03 -6.723370663788e+03 2.070916815186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208058. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.44D+02 1.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 8.03D+01 1.96D+00. 120 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.21D-01 6.89D-02. 120 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.86D-05 8.05D-04. 62 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.31D-08 1.70D-05. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.06D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.97D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 547 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.524 -19.814 211.514 11.240 -12.629 126.133 371.988 -36.015 374.656 25.797 -27.908 201.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3250.500S 2017-05-22T19:05:38.000+02:00 -100.68923 -100.68771 -14.02093 -14.01855 -9.96168 -9.96006 -9.95012 -9.94996 -9.94579 -9.94180 -9.94176 -9.94132 -9.89962 -9.89940 -9.89633 -9.89514 -9.89501 -9.88942 -9.16783 -9.16631 -6.99339 -6.99187 -6.98011 -6.97988 -6.97860 -6.97837 -0.87369 -0.86233 -0.77495 -0.76722 -0.76138 -0.71111 -0.69212 -0.69069 -0.66787 -0.65725 -0.62700 -0.59021 -0.57521 -0.57388 -0.53911 -0.53768 -0.51293 -0.48370 -0.46817 -0.45850 -0.44258 -0.42773 -0.42630 -0.41674 -0.41317 -0.40080 -0.39341 -0.38673 -0.37688 -0.37504 -0.36886 -0.36387 -0.36008 -0.35336 -0.34707 -0.34009 -0.33400 -0.33056 -0.32478 -0.32018 -0.31162 -0.30795 -0.29057 -0.25980 -0.25583 -0.25553 -0.25397 -0.25120 -0.21870 -0.19117 -0.16223 -0.03596 -0.03117 -0.02629 -0.01515 0.04743 0.05767 0.06661 0.07242 0.07818 0.08689 0.08873 0.10054 0.10477 0.10882 0.11037 0.11791 0.12339 0.12387 0.12746 0.13917 0.14139 0.14439 0.14774 0.14925 0.15266 0.16140 0.16643 0.17530 0.17956 0.18951 0.19618 0.20114 0.20381 0.21234 0.21373 0.21916 0.22444 0.23607 0.24201 0.24813 0.25232 0.25986 0.26935 0.27839 0.28439 0.28958 0.29625 0.30116 0.30421 0.30900 0.32306 0.33264 0.33914 0.34873 0.35383 0.36948 0.37025 0.37567 0.38144 0.39025 0.39244 0.39632 0.39807 0.41036 0.41124 0.42054 0.42392 0.43164 0.44346 0.44438 0.45049 0.45486 0.46004 0.47880 0.48718 0.50958 0.51497 0.53032 0.55899 0.57004 0.61002 0.61499 0.63041 0.63457 0.64813 0.66831 0.67197 0.69888 0.70487 0.70677 0.71662 0.72180 0.72891 0.75544 0.79373 0.80915 0.85456 0.86129 0.87337 0.88140 0.89886 0.91326 0.92039 0.93429 0.94278 0.95524 0.96680 0.96774 0.99166 1.00287 1.01445 1.02678 1.02987 1.04927 1.06215 1.07214 1.08142 1.08856 1.09863 1.10338 1.11235 1.13302 1.13531 1.15689 1.16604 1.18832 1.22289 1.23460 1.25350 1.32060 1.32654 1.35073 1.40252 1.44231 1.49870 1.52231 1.57183 5.90307 5.90444 5.90493 5.90661 5.92108 5.92506 8.64193 8.67484 22.30136 22.45134 22.48761 22.51180 22.52213 22.56554 22.57161 22.57772 22.61470 22.61624 22.64607 22.64829 22.69748 22.78667 31.49835 31.56201 217.51280 217.55102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl N N 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 H H -0.073299 -0.073978 -0.099065 -0.148944 -0.408354 -0.442752 -0.333849 -0.336615 -0.394309 0.445708 -0.571853 -0.565978 -0.663994 -0.373024 -0.350284 -0.236789 -0.239516 -0.271730 0.218668 0.250276 0.228769 0.228448 0.233097 0.237678 0.234606 0.235121 0.224031 0.213389 0.268841 0.263215 0.264994 0.260898 0.217161 0.242250 0.214660 0.225580 0.212724 0.218578 0.219325 0.226315 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 Cl Cl N N C C C C C C C C C C C C C C -0.073299 -0.073978 -0.099065 -0.148944 0.060590 0.014465 0.136926 0.133112 0.043112 0.445708 -0.039797 -0.040085 0.010077 -0.147444 -0.137560 -0.018211 -0.020191 -0.045415 0.00000 -4.11281788e-01 -8.82734230e-01 1.34694426e-01 2.34524443e+02 -1.98135144e+01 2.11513577e+02 1.12397016e+01 -1.26294005e+01 1.26133007e+02 -4.7833 -1.9910 -0.0009 0.0009 0.0020 8.5309 12.3107 19.0716 25.6226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6339 18.9996 25.5371 29.1623 46.2636 62.6245 68.5369 83.0887 91.0305 104.3585 137.2331 172.9776 195.3287 196.8997 205.6572 238.4577 271.8909 289.6205 294.1367 360.0517 383.1307 390.3611 420.4592 451.1518 467.5263 506.6803 528.4755 573.4304 615.1126 657.2424 658.5325 691.2414 728.7126 751.8743 768.2135 775.9998 779.7173 790.5768 806.0780 840.1557 862.7180 897.7944 952.6706 973.4069 974.3096 992.0737 996.8470 998.7951 1027.1270 1031.5599 1041.7878 1059.5721 1065.1308 1079.1781 1093.2167 1102.1119 1109.8919 1137.0290 1171.8344 1176.5711 1202.4456 1216.7734 1236.7670 1243.6856 1254.2818 1258.8178 1279.0068 1288.0323 1306.3776 1321.2268 1330.0104 1335.9090 1347.5041 1359.7767 1366.3013 1377.2408 1380.9055 1387.2782 1389.1310 1448.1718 1449.7159 1451.2036 1466.2051 1466.7634 1471.2460 1471.6689 1478.8684 1487.7471 1494.7774 1507.2411 1576.6519 1620.9357 2936.0703 2953.8637 2959.3207 2982.4015 2983.1500 2989.4496 3024.4368 3035.1346 3039.9760 3048.5633 3050.6958 3055.1353 3055.9898 3078.4876 3093.1540 3121.2768 3127.0491 3142.4216 3144.3512 3150.4141 3156.6699 3169.3873 5.6103 7.7347 4.8392 7.8142 3.8491 3.9890 3.5749 2.4519 2.6101 2.9459 2.5903 2.7657 4.6690 5.3359 1.2330 3.4000 3.8121 2.6469 4.0139 4.3984 3.4151 2.8569 2.9151 2.6788 3.2011 2.7113 2.9505 3.7094 6.3647 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