Gaussian 09 GINC-KIMIK2021 CBGUSER 000190352 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.5469999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,10,11,15,16,12,13,17,7,9,14,6,8,1,2,3,5,4/E:(4,5)(6,7)(8,9)(10,11)(18,19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:40ClClClONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s2s3s6;s5;s7;s7;s10;s11;s4s12s13;s9;s9;;s15s17;s16s17;s17;s4;s21;s6;s5;s10;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23016.inp" -scrdir="/scratch/" chk=000190352.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190352 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 8 8 8 14 21 6 9 24 7 8 23 10 11 15 16 12 25 13 26 14 27 14 28 18 29 19 30 18 19 20 31 32 33 34 35 22 36 37 38 39 40 1.7552 1.7668 1.7606 1.3687 1.4667 1.4775 1.4281 1.0242 1.5126 1.5536 1.1338 1.4108 1.3986 1.4116 1.4081 1.3862 1.0917 1.3983 1.0916 1.414 1.088 1.401 1.0841 1.3931 1.0869 1.3939 1.089 1.4044 1.4034 1.4944 1.0894 1.0894 1.098 1.098 1.0998 1.5152 1.1033 1.1034 1.0959 1.0996 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 9 5 5 5 7 7 8 6 6 10 1 1 1 2 2 3 5 5 15 7 7 12 7 7 13 10 10 14 11 11 14 4 4 12 9 9 18 9 9 19 18 18 19 15 15 17 16 16 17 17 17 17 33 33 34 4 4 4 22 22 36 21 21 21 38 38 39 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 9 24 24 7 8 23 8 23 23 10 11 11 2 3 6 3 6 6 15 16 16 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 18 29 29 19 30 30 19 20 20 17 31 31 17 32 32 33 34 35 34 35 35 22 36 37 36 37 37 38 39 40 39 40 40 118.4292 119.2516 113.235 114.4627 115.1605 106.6748 109.0021 109.563 109.4075 106.6786 118.4065 122.157 119.433 107.7753 108.2553 111.2498 107.8848 109.5663 111.9613 118.3605 121.763 119.7015 120.7752 119.7823 119.4404 121.0098 120.4372 118.5528 118.7647 121.9167 119.318 118.5519 119.7021 121.7451 112.8838 125.6536 121.4626 119.7363 120.5505 119.7092 119.8282 120.2795 119.8864 119.0907 120.4136 120.4919 120.8298 119.3678 119.8021 120.8116 119.3302 119.8581 112.2483 112.211 110.7534 106.8126 107.2517 107.2744 102.9872 108.3021 108.3236 112.9323 112.9167 110.8908 111.4251 111.2869 111.3229 108.0721 108.0997 106.4223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 9 9 9 24 24 24 6 6 24 24 5 5 8 8 23 23 5 5 5 7 7 7 23 23 23 6 6 11 11 6 6 10 10 5 5 16 16 5 5 15 15 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 9 9 29 29 9 9 30 30 19 19 20 20 18 18 20 20 18 18 18 19 19 19 4 4 4 36 36 36 37 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 14 14 21 21 21 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 12 13 22 36 37 7 8 23 7 8 23 15 16 15 16 10 11 10 11 10 11 1 2 3 1 2 3 1 2 3 12 25 12 25 13 26 13 26 18 29 18 29 19 30 19 30 14 27 14 27 14 28 14 28 4 13 4 13 4 12 4 12 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 -179.2461 0.7977 179.5834 -60.5845 59.7593 96.362 -141.843 -27.0073 -42.8352 78.9597 -166.2045 -153.8335 30.9913 -15.1088 169.7161 -142.3451 38.3334 97.4325 -81.889 -19.1911 161.4874 60.1802 179.2479 -61.0991 -174.5484 -55.4807 64.1723 -56.2154 62.8523 -177.4947 -179.9016 -0.4232 -0.5612 178.9172 179.9485 0.1336 0.6338 -179.1811 -174.7696 4.4967 0.5079 179.7742 174.8532 -4.265 -0.2586 -179.3769 0.2041 179.9377 -179.2762 0.4575 -0.3459 179.9987 179.4725 -0.1829 -179.87 0.0883 0.3893 -179.6524 179.9332 -0.0195 -0.4188 179.6285 -0.4823 179.6762 -179.7548 0.4037 -0.0208 -179.879 179.101 -0.7573 0.2027 -179.9565 -179.0921 0.7487 0.0515 179.909 179.3457 -0.7967 -151.3865 -31.0825 88.7674 29.3286 149.6326 -90.5175 -179.857 -59.1578 59.3839 63.5595 -175.7413 -57.1996 -63.2553 57.4439 175.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 13275 LenP2D= 39909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00254 0.00354 0.00448 0.00564 0.00746 0.00834 0.01050 0.01514 0.01540 0.01939 0.01977 0.02014 0.02024 0.02032 0.02058 0.02065 0.02090 0.02092 0.02101 0.02103 0.02112 0.02114 0.02121 0.02142 0.02166 0.02202 0.04954 0.05485 0.05690 0.05773 0.05782 0.05817 0.06640 0.07111 0.07196 0.07641 0.09311 0.11056 0.13520 0.14757 0.15331 0.15941 0.15976 0.15989 0.15996 0.15998 0.16000 0.16001 0.16001 0.16002 0.16012 0.16034 0.16060 0.16106 0.16343 0.17774 0.19837 0.20943 0.22000 0.22021 0.22092 0.22648 0.23041 0.23093 0.24178 0.24445 0.24938 0.24968 0.25023 0.25206 0.27150 0.27783 0.28429 0.29238 0.30155 0.30507 0.30995 0.32771 0.33311 0.33327 0.33563 0.33726 0.33743 0.33843 0.33893 0.34050 0.34256 0.34452 0.34639 0.34879 0.34904 0.35009 0.35057 0.35231 0.35565 0.36151 0.36846 0.37758 0.41112 0.41137 0.41522 0.41645 0.43738 0.44399 0.44559 0.45118 0.45193 0.45501 0.45703 0.45763 0.47095 0.48769 0.51592 RFO step: Lambda=-5.60698441D-09. 1 2 0.00052097 0.00000049 0.00000061 0.00000039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.53235 3.53926 3.54406 2.64492 2.79337 2.74053 2.66540 1.92778 2.89865 2.98321 2.08669 2.68272 2.67408 2.69242 2.68543 2.65465 2.07157 2.66743 2.07040 2.67869 2.06727 2.68004 2.06656 2.65847 2.07487 2.66809 2.06786 2.68333 2.67617 2.87108 2.07356 2.07321 2.08654 2.08918 2.09342 2.88363 2.09661 2.09652 2.08843 2.08476 2.08476 2.05931 2.21226 2.02795 2.03248 1.97360 1.93182 1.89501 1.97597 1.87098 1.80593 2.07797 2.14130 2.06276 1.88457 1.87616 1.92046 1.89534 1.93360 1.95153 2.06384 2.15842 2.06092 2.11704 2.08881 2.07734 2.11777 2.10414 2.06114 2.09186 2.12011 2.07122 2.08724 2.08124 2.11470 2.01627 2.17722 2.08970 2.10923 2.08446 2.08950 2.09843 2.11277 2.07156 2.04436 2.11609 2.12269 2.12170 2.07665 2.08483 2.13159 2.07051 2.08102 1.94417 1.94718 1.94554 1.88078 1.87328 1.86906 1.86363 1.90812 1.90858 1.94308 1.94291 1.89700 1.92107 1.93122 1.93184 1.89373 1.89400 1.89098 3.14086 0.00205 -3.13973 -1.03567 1.03934 2.16853 -1.87655 0.09446 -0.81140 1.42671 -2.88547 -2.96959 0.17348 0.00997 -3.13015 -2.23055 0.85860 1.83766 -1.35638 -0.14262 2.94653 1.04528 3.12797 -1.03834 -3.00108 -0.91839 1.19848 -0.98180 1.10090 -3.06542 3.09490 -0.04889 0.00338 -3.14041 -3.09325 0.06684 -0.00366 -3.12676 3.13458 -0.00628 -0.00840 3.13392 -3.12717 0.04620 0.01590 -3.09392 -0.00094 -3.14023 -3.14035 0.00355 0.00152 -3.13595 3.12505 -0.01241 -3.14025 -0.00129 -0.00090 3.13806 3.13971 0.00101 -0.00609 3.13840 -0.00615 3.13883 3.13471 -0.00350 -0.00932 -3.13864 3.10124 -0.02808 0.01278 -3.13221 -3.11894 0.01926 -0.00510 3.12415 3.12659 -0.02735 -2.85303 -0.75041 1.33822 0.29888 2.40150 -1.79306 -3.13930 -1.04634 1.05019 1.06234 -3.12788 -1.03135 -1.05729 1.03567 3.13221 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 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 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-0.00003 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00010 -0.00007 0.00006 0.00008 0.00009 0.00010 -0.00007 -0.00006 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00003 0.00005 0.00002 0.00004 -0.00005 -0.00003 0.00191 0.00190 0.00192 0.00198 0.00198 0.00200 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 3.53230 3.53944 3.54384 2.64492 2.79338 2.74055 2.66538 1.92778 2.89869 2.98315 2.08668 2.68273 2.67407 2.69241 2.68545 2.65465 2.07157 2.66744 2.07040 2.67869 2.06727 2.68005 2.06656 2.65850 2.07487 2.66806 2.06786 2.68330 2.67620 2.87108 2.07356 2.07321 2.08655 2.08917 2.09342 2.88364 2.09661 2.09652 2.08843 2.08476 2.08476 2.05932 2.21227 2.02795 2.03249 1.97358 1.93180 1.89500 1.97601 1.87098 1.80595 2.07797 2.14131 2.06275 1.88454 1.87621 1.92046 1.89536 1.93351 1.95159 2.06386 2.15841 2.06092 2.11704 2.08880 2.07734 2.11777 2.10415 2.06112 2.09186 2.12011 2.07121 2.08725 2.08123 2.11470 2.01627 2.17723 2.08968 2.10923 2.08447 2.08949 2.09843 2.11274 2.07158 2.04436 2.11612 2.12266 2.12171 2.07664 2.08483 2.13159 2.07052 2.08101 1.94418 1.94716 1.94554 1.88078 1.87326 1.86909 1.86364 1.90813 1.90856 1.94308 1.94292 1.89700 1.92107 1.93123 1.93183 1.89373 1.89400 1.89099 3.14078 0.00201 -3.13982 -1.03575 1.03925 2.16850 -1.87656 0.09445 -0.81152 1.42661 -2.88557 -2.96940 0.17351 0.01025 -3.13003 -2.23053 0.85861 1.83769 -1.35636 -0.14263 2.94650 1.04528 3.12787 -1.03845 -3.00110 -0.91850 1.19836 -0.98178 1.10082 -3.06550 3.09485 -0.04893 0.00335 -3.14043 -3.09321 0.06685 -0.00364 -3.12677 3.13448 -0.00635 -0.00835 3.13400 -3.12708 0.04630 0.01583 -3.09398 -0.00092 -3.14020 -3.14034 0.00356 0.00151 -3.13596 3.12508 -0.01239 -3.14021 -0.00129 -0.00087 3.13805 3.13966 0.00101 -0.00613 3.13840 -0.00615 3.13881 3.13469 -0.00354 -0.00929 -3.13862 3.10126 -0.02807 0.01274 -3.13223 -3.11891 0.01931 -0.00507 3.12419 3.12654 -0.02738 -2.85112 -0.74851 1.34014 0.30087 2.40348 -1.79106 -3.13933 -1.04637 1.05017 1.06229 -3.12793 -1.03140 -1.05734 1.03562 3.13216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.003804 0.000521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131340e-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 R41 1 2 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 8 8 8 14 21 6 9 24 7 8 23 10 11 15 16 12 25 13 26 14 27 14 28 18 29 19 30 18 19 20 31 32 33 34 35 22 36 37 38 39 40 1.8692 1.8729 1.8754 1.3996 1.4782 1.4502 1.4105 1.0201 1.5339 1.5786 1.1042 1.4196 1.4151 1.4248 1.4211 1.4048 1.0962 1.4115 1.0956 1.4175 1.094 1.4182 1.0936 1.4068 1.098 1.4119 1.0943 1.42 1.4162 1.5193 1.0973 1.0971 1.1041 1.1055 1.1078 1.526 1.1095 1.1094 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 9 5 5 5 7 7 8 6 6 10 1 1 1 2 2 3 5 5 15 7 7 12 7 7 13 10 10 14 11 11 14 4 4 12 9 9 18 9 9 19 18 18 19 15 15 17 16 16 17 17 17 17 33 33 34 4 4 4 22 22 36 21 21 21 38 38 39 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 9 24 24 7 8 23 8 23 23 10 11 11 2 3 6 3 6 6 15 16 16 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 18 29 29 19 30 30 19 20 20 17 31 31 17 32 32 33 34 35 34 35 35 22 36 37 36 37 37 38 39 40 39 40 40 117.9899 126.7529 116.1929 116.4527 113.0792 110.6851 108.5763 113.2146 107.1994 103.4724 119.0591 122.6876 118.1876 107.9782 107.4958 110.0343 108.5952 110.7871 111.8147 118.2492 123.6685 118.0822 121.2974 119.6797 119.0228 121.3391 120.5581 118.0946 119.8546 121.4733 118.6719 119.5902 119.2462 121.1632 115.5235 124.7456 119.7307 120.8499 119.4306 119.7195 120.2311 121.0527 118.6918 117.1333 121.2432 121.621 121.5647 118.9832 119.4518 122.1308 118.6317 119.2338 111.3925 111.565 111.4712 107.7609 107.3309 107.0893 106.7782 109.327 109.3536 111.3302 111.3207 108.6899 110.0692 110.651 110.6863 108.5027 108.5182 108.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 9 9 9 24 24 24 6 6 24 24 5 5 8 8 23 23 5 5 5 7 7 7 23 23 23 6 6 11 11 6 6 10 10 5 5 16 16 5 5 15 15 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 9 9 29 29 9 9 30 30 19 19 20 20 18 18 20 20 18 18 18 19 19 19 4 4 4 36 36 36 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 14 14 21 21 21 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 12 13 22 36 37 7 8 23 7 8 23 15 16 15 16 10 11 10 11 10 11 1 2 3 1 2 3 1 2 3 12 25 12 25 13 26 13 26 18 29 18 29 19 30 19 30 14 27 14 27 14 28 14 28 4 13 4 13 4 12 4 12 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 33 34 35 33 34 35 38 39 40 38 39 40 38 39 179.9578 0.1175 -179.8931 -59.3393 59.5495 124.2474 -107.5183 5.412 -46.4898 81.7445 -165.3252 -170.1451 9.9394 0.5711 -179.3444 -127.8011 49.1942 105.2899 -77.7148 -8.1716 168.8237 59.8899 179.2195 -59.4927 -171.9494 -52.6198 68.668 -56.2528 63.0768 -175.6354 177.3245 -2.8013 0.1935 -179.9323 -177.2301 3.8298 -0.2099 -179.15 179.5983 -0.3598 -0.4815 179.5605 -179.1735 2.6471 0.9109 -177.2685 -0.0539 -179.9217 -179.929 0.2033 0.0869 -179.6767 179.0523 -0.7113 -179.923 -0.0741 -0.0516 179.7973 179.8921 0.058 -0.349 179.817 -0.3521 179.8418 179.6058 -0.2003 -0.534 -179.8307 177.688 -1.6087 0.7325 -179.4623 -178.7019 1.1033 -0.292 179.0006 179.1401 -1.5673 -163.4663 -42.9953 76.6742 17.1248 137.5958 -102.7347 -179.8686 -59.9508 60.1716 60.8678 -179.2144 -59.092 -60.5781 59.3397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.5469999999998 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3.771006 4.479281 5.633387 5.317288 2.456269 6.088399 6.572946 7.311650 7.728725 8.056680 2.802946 1.411891 1.416170 2.419917 0.000000 6.923714 9.129766 8.622962 11.258834 5.808917 6.811946 7.863303 7.673182 4.399912 8.369315 8.588137 9.469947 9.670855 10.077683 3.860932 3.870397 1.519310 2.561737 2.563200 0.000000 9.255990 7.353781 7.323289 1.478190 7.220969 6.677776 5.165732 7.431315 8.307331 4.908085 4.315746 3.740557 2.905030 2.466973 8.858432 9.114645 10.740296 10.056493 10.278754 12.092189 0.000000 10.665149 8.607767 8.798278 2.411605 8.664879 8.076376 6.547202 8.841462 9.701407 6.091794 5.804395 4.783510 4.401276 3.729177 10.252198 10.437066 12.036341 11.398760 11.561200 13.341740 1.525952 0.000000 2.876425 2.961293 3.785300 6.144346 2.083933 1.104228 2.138658 2.126896 2.649280 2.561924 3.447417 3.961673 4.594576 4.799071 4.043446 2.620616 5.039178 5.028201 3.983510 6.461396 7.215169 8.523593 0.000000 3.798595 4.630366 3.035168 6.341260 1.020137 2.109470 2.703622 2.945047 2.076542 4.000686 2.757889 4.987988 4.057016 5.015155 2.562168 3.380845 4.804032 3.965421 4.532771 6.297287 6.879222 8.363376 2.976579 0.000000 4.906510 3.467416 5.105647 4.543166 3.889610 2.735743 2.181340 3.684106 4.569875 1.096230 3.429268 2.160874 3.916353 3.430552 5.810826 4.527635 6.759158 6.770618 5.714130 8.083353 5.866014 6.943390 2.291634 4.494531 0.000000 4.952900 4.358436 2.835483 4.645694 2.910813 2.822921 2.186137 3.345472 4.233131 3.435142 1.095609 3.913492 2.156248 3.426954 4.789042 5.354231 7.016029 6.182688 6.626856 8.507376 4.950992 6.474545 3.857612 2.306037 4.349621 0.000000 7.187289 5.188953 6.575771 2.563443 5.724660 4.730546 3.459507 5.650752 6.545819 2.185139 3.912001 1.093952 3.435361 2.166575 7.552410 6.752570 8.733885 8.564361 7.870579 10.019205 4.038959 4.770851 4.647157 5.994683 2.507911 5.007139 0.000000 7.186115 5.803294 4.994791 2.790063 5.078280 4.754026 3.445239 5.408219 6.281629 3.913571 2.167186 3.451803 1.093577 2.193717 6.763546 7.299171 8.899294 8.073008 8.522100 10.329336 2.601001 4.117447 5.561478 4.556756 5.009793 2.461840 4.347664 0.000000 5.150657 6.750207 5.072930 8.051244 2.647388 4.088007 4.791978 4.970063 2.184688 5.872750 4.842572 6.804504 5.935907 6.836556 1.097974 3.437752 3.455465 2.171672 3.900879 4.732620 8.500115 9.917974 4.572148 2.328787 6.212780 4.369436 7.716049 6.294049 0.000000 3.105829 4.563232 5.100219 7.943829 2.777967 2.805778 4.045397 3.524870 2.195697 4.403429 5.227465 5.748500 6.412483 6.633900 3.445072 1.094264 3.449435 3.908715 2.162021 4.724894 9.018283 10.305133 2.042548 3.781194 3.913047 5.450400 6.304964 7.326839 4.360958 0.000000 6.516080 8.580424 7.264425 10.043536 4.595799 5.949481 6.820222 6.851189 3.448154 7.659205 7.120698 8.640286 8.167927 8.875797 2.163121 3.912670 2.180024 1.097282 3.420154 2.768976 10.595453 11.925017 6.057592 4.644650 7.743148 6.787073 9.400845 8.596369 2.482829 5.005861 0.000000 5.072268 6.988589 7.277207 9.919321 4.654965 5.137750 6.292687 5.883690 3.440668 6.572398 7.359090 7.802793 8.486922 8.685151 3.899916 2.163681 2.174096 3.419115 1.097093 2.769208 10.975749 12.207266 4.455182 5.497423 6.031596 7.502557 8.248545 9.344287 4.997871 2.463097 4.334899 0.000000 7.001344 9.246155 9.024173 11.769534 6.311741 7.155691 8.280987 7.920555 4.914937 8.691075 9.140096 9.842880 10.250254 10.573799 4.636881 4.095670 2.179732 3.462899 2.690980 1.104149 12.695026 13.928878 6.665959 6.922549 8.275200 9.121946 10.326077 10.980814 5.595948 4.755904 3.813014 2.451822 0.000000 7.338562 9.737925 8.942945 11.978169 6.300011 7.420490 8.517389 8.176118 4.921383 9.151709 9.136400 10.262899 10.254669 10.778561 4.159983 4.589423 2.182951 2.791436 3.385477 1.105545 12.727561 14.016582 7.185567 6.672771 8.937430 8.933522 10.878380 10.838855 4.878889 5.498701 2.644939 3.680258 1.784966 0.000000 7.733189 9.718086 9.267072 11.245691 6.283062 7.276928 8.166037 8.300566 4.904706 8.567811 8.851291 9.557923 9.819851 10.148715 4.297534 4.438925 2.183488 3.007018 3.190541 1.107790 12.066241 13.243773 6.912049 6.728764 8.298651 8.837648 10.045144 10.462160 5.092201 5.290175 3.048555 3.366463 1.781875 1.780230 0.000000 9.268042 7.690143 7.310218 2.121685 6.942003 6.618849 5.169878 7.495962 7.953840 5.094392 4.192661 4.071170 2.844442 2.750482 8.341857 8.858403 10.279903 9.504767 9.954738 11.595986 1.109479 2.188861 7.214394 6.503459 6.094717 4.698723 4.505101 2.354312 7.901342 8.894750 9.953196 10.717109 12.271663 12.181816 11.525117 0.000000 9.034293 7.036994 6.855375 2.121988 7.231135 6.639868 5.173416 7.175979 8.432215 5.097302 4.197807 4.072969 2.849179 2.752362 9.015124 9.298187 11.019371 10.289494 10.535183 12.427260 1.109432 2.188707 7.280345 6.831490 6.097058 4.698530 4.506640 2.357132 8.606471 9.173952 10.839721 11.258832 13.026487 13.015737 12.491020 1.802957 0.000000 11.403203 9.404570 9.339238 3.384736 9.345801 8.845730 7.335359 9.565418 10.404462 7.020127 6.443393 5.765949 5.034333 4.599312 10.861293 11.232056 12.750239 12.022611 12.353357 14.055665 2.169628 1.105150 9.376572 8.946004 7.924006 6.978888 5.836666 4.530841 10.432885 11.159297 12.480616 13.051578 14.695323 14.678186 13.951085 2.536026 2.533994 0.000000 10.809587 8.512221 9.002082 2.662550 9.077380 8.330840 6.802121 8.977810 10.157804 6.220894 6.182777 4.878580 4.822522 3.996398 10.830302 10.807992 12.560324 11.998980 11.976690 13.889275 2.175547 1.103205 8.719299 8.852571 6.992560 6.916562 4.720720 4.663160 10.560312 10.568380 12.595486 12.562689 14.412121 14.601315 13.831912 3.105347 2.533903 1.792274 0.000000 11.006210 9.057738 9.351575 2.664912 8.852349 8.316341 6.801585 9.235512 9.769383 6.221348 6.180726 4.880148 4.821000 3.997401 10.282631 10.437385 11.924076 11.340244 11.475854 13.158764 2.175993 1.103206 8.667266 8.605276 6.993683 6.917596 4.722915 4.662085 9.999683 10.331453 11.848610 12.086055 13.741417 13.870885 12.975370 2.533040 3.105555 1.792449 1.788925 0.000000 0.2830128 0.1148413 0.0927010 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= 260 260 262 263 263 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 13029 LenP2D= 38952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2167.03094447726 -2166.75632613892 0.274618338340 -2167.22954219576 -0.473216056841 -2167.38545263996 -0.155910444196 -2167.39495957016 -0.009506930200 -2167.41138946022 -0.016429890063 -2167.41332200229 -0.001932542067 -2167.41373397413 -0.000411971836 -2167.41376891877 -0.000034944641 -2167.41377250385 -0.000003585085 -2167.41399350473 -0.000221000882 -2167.41399374958 -0.000000244843 -2167.41399391604 -0.000000166464 -2167.41399435208 -0.000000436044 -2167.41399438326 -0.000000031174 -2167.41399438448 -0.000000001219 -2167.41399438458 -0.000000000102 -2167.41399438457 0.000000000012 -2167.41399438 18 2.160776428674e+03 -9.523179056528e+03 2.989233176904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.70932350e-01 1.19413473e+00 5.90984523e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048133691 -0.019493713 -0.009396287 0.034001642 -0.017863487 -0.034969903 0.014708876 -0.009183082 0.050004137 0.012318971 0.005899966 -0.001622359 0.004287463 0.012396235 -0.013355005 -0.011696598 -0.001973692 0.001590303 -0.006577321 0.004125904 -0.006823668 -0.003974410 0.024719697 -0.012842114 0.009362395 -0.015422839 0.010305796 -0.005148753 -0.000044887 -0.004755537 -0.004625461 0.000925746 0.005577824 0.000656708 -0.000053973 0.001426041 0.001465240 0.000230289 0.003850256 -0.002218669 -0.001727905 -0.012659791 0.001873739 -0.001515739 0.000284387 0.004776642 -0.003980474 -0.002401511 -0.006934055 0.003396444 -0.001766256 -0.001312141 0.002342648 0.002988680 -0.000508028 0.000833769 -0.003244553 -0.007771723 0.007426126 -0.002579715 0.001290889 0.000392224 -0.009627083 0.007979491 0.003723021 0.002135359 0.008109782 -0.005531057 0.018947851 -0.002355514 -0.001098384 0.000444536 -0.001887382 -0.000202893 -0.002237833 -0.000411652 0.000612605 0.002459386 0.002792859 0.001499460 -0.002010142 0.002973505 0.001681038 0.005383885 0.003057793 -0.001959358 0.006151911 -0.001589543 -0.001452808 -0.003504138 -0.002417269 0.003022614 0.002990640 -0.002079239 0.000710703 -0.004263705 -0.001486548 -0.001227897 -0.004213613 -0.002065782 0.001115651 0.004078817 0.000595656 0.005653439 -0.001492062 0.000792669 0.001760818 0.005055696 0.001649564 -0.000239515 0.004982532 0.003401942 0.001771546 0.005053154 0.000085561 -0.003935291 0.000132546 -0.002987607 0.002667051 -0.000078462 0.050004137 0.009950377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2167.44212821067 -2167.44213951072 -0.000011300055 -2167.44213945419 0.000000056529 -2167.44213953807 -0.000000083879 -2167.44213954018 -0.000000002110 -2167.44213954070 -0.000000000515 -2167.44213954080 -0.000000000106 -2167.44213954080 0.000000000004 -2167.44213954 8 2.159513229943e+03 -9.414338374413e+03 2.935575201899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719348 -100.715676 -100.715125 -18.797052 -14.023569 -10.072610 -9.984403 -9.973311 -9.963530 -9.948512 -9.926078 -9.920525 -9.917747 -9.916524 -9.911129 -9.901973 -9.899295 -9.899171 -9.898172 -9.897902 -9.897569 -9.885681 -9.198167 -9.194403 -9.193887 -7.024399 -7.020715 -7.020330 -7.010117 -7.009839 -7.006366 -7.006009 -7.005765 -7.005429 -0.973466 -0.880728 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1.217105 1.109871 1.497023 1.529173 2.194599 2.264579 1.472200 2.159169 1.855964 1.891722 2.422179 2.320841 2.553111 1.553595 1.192249 1.142474 1.741177 1.586555 2.954155 1.594089 2.037999 2.481048 1.478206 1.993966 1.678778 1.949398 1.414442 1.328789 1.291852 1.272585 1.728656 1.219451 1.572493 1.213282 1.180853 1.828937 1.111786 1.343240 1.404816 1.470149 1.303442 1.244164 1.376062 1.187762 1.564698 1.362582 1.176829 1.092326 1.065783 1.422024 1.345353 1.305440 1.342007 1.389505 1.351050 1.456049 1.578327 1.544626 1.293874 1.386423 1.437081 1.243776 1.710346 1.443176 1.495427 1.557841 1.407378 1.720591 1.600177 1.588522 1.629240 1.710120 1.812493 1.571322 1.925250 1.597285 1.531207 1.977995 1.886100 1.685491 1.956507 2.062662 1.693770 1.827183 1.996435 2.091527 1.847874 2.210464 1.940054 1.806475 1.767199 2.352006 2.027048 1.968207 1.637898 2.390384 2.159845 2.333458 1.972888 1.962002 2.037269 1.896447 2.279077 2.300812 2.274275 2.909004 2.411310 2.578343 3.052935 2.749227 2.989930 3.334811 2.794176 2.333861 2.466294 2.071918 2.648101 2.584507 2.419055 2.698655 2.645423 2.620648 2.757743 2.858343 2.550119 2.734885 2.735766 2.940870 2.732336 2.593938 2.868973 2.985243 2.936218 3.150707 3.055162 2.979201 2.909104 3.028793 3.032877 3.046459 3.040427 3.057027 3.441555 3.132576 2.871985 3.002975 3.085235 2.977373 3.056276 2.487143 2.685673 2.704996 2.594030 2.996162 2.835510 3.060460 2.770428 2.982844 2.653255 2.706178 2.760532 2.725426 2.588799 2.737826 2.771598 2.932100 2.858480 2.998644 3.042316 3.966029 5.391716 16.524969 16.527280 16.550601 16.519439 16.572355 16.515339 16.576237 16.510296 16.523147 34.769497 34.810247 34.819681 57.410080 57.409645 57.398554 57.404575 57.404639 57.410151 57.408466 57.407650 57.401219 57.398925 57.384424 57.384339 57.389200 57.397231 57.398943 57.383625 57.382046 80.070115 105.841773 561.671304 561.856435 561.873809 2.159513229943D+03 PT8492.400S 2017-10-23T12:30:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.208631 0.177380 0.168752 -0.248307 -0.368255 -0.294706 0.599523 -0.837510 0.482640 -0.379412 -0.363582 -0.394020 -0.409438 0.346340 -0.448638 -0.337196 0.472101 -0.384511 -0.418832 -0.823279 -0.249031 -0.695540 0.261959 0.281860 0.242402 0.215873 0.257522 0.251064 0.222478 0.213570 0.232774 0.232868 0.223629 0.222811 0.232625 0.211735 0.212610 0.209843 0.235808 0.235458 0.00000 -10.07261 -9.98440 -9.97331 -9.96353 -9.94851 -9.92608 -9.92053 -9.91775 -9.91652 -9.91113 -9.90197 -9.89929 -9.89917 -9.89817 -9.89790 -9.89757 -9.88568 -9.19817 -9.19440 -9.19389 -7.02440 -7.02071 -7.02033 -7.01012 -7.00984 -7.00637 -7.00601 -7.00576 -7.00543 -0.97347 -0.88073 -0.83853 -0.78923 -0.76657 -0.75819 -0.75488 -0.72379 -0.70383 -0.68945 -0.67622 -0.66993 -0.64542 -0.60712 -0.58849 -0.56649 -0.55677 -0.54555 -0.53068 -0.52080 -0.49477 -0.48633 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71935 -100.71568 -100.71512 -18.79705 -14.02357 -10.07261 -9.98440 -9.97331 -9.96353 -9.94851 -9.92608 -9.92053 -9.91775 -9.91652 -9.91113 -9.90197 -9.89929 -9.89917 -9.89817 -9.89790 -9.89757 -9.88568 -9.19817 -9.19440 -9.19389 -7.02440 -7.02071 -7.02033 -7.01012 -7.00984 -7.00637 -7.00601 -7.00576 -7.00543 -0.97347 -0.88073 -0.83853 -0.78923 -0.76657 -0.75819 -0.75488 -0.72379 -0.70383 -0.68945 -0.67622 -0.66993 -0.64542 -0.60712 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9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74387 1.22397 0.97497 1.01078 1.09520 0.90398 1.78331 1.80142 1.80188 0.22923 0.22725 0.22724 0.67158 0.90835 0.91405 0.54328 0.91820 0.91054 0.74387 1.22397 0.97495 1.01081 1.09469 0.90581 1.79464 1.79786 1.79412 0.22807 0.22768 0.22812 0.81889 0.86118 0.81214 0.76641 0.86051 0.76476 0.74386 1.22398 0.97483 1.01097 1.09231 0.90987 1.80220 1.80125 1.78331 0.22719 0.22743 0.22930 0.91827 0.90400 0.67081 0.91735 0.93527 0.55833 1.13234 0.85933 0.94554 0.90818 1.04079 1.26718 1.11943 0.24303 0.43954 0.30603 1.15904 0.83124 0.80721 0.74576 1.01686 1.13697 0.97710 0.19732 0.36918 0.16287 1.17435 0.81396 0.72454 0.62938 0.87903 0.79954 0.91700 0.10801 -0.01805 0.24400 1.17434 0.81399 0.74910 0.38685 0.86432 0.81620 0.91816 -0.14502 0.16873 -0.34616 1.17513 0.81335 0.73779 0.95450 0.72683 0.86390 0.72083 0.20621 0.16885 0.20712 1.17441 0.81412 0.76872 0.29248 0.81491 0.82124 0.93064 -0.00097 0.05655 -0.16659 1.17440 0.81402 0.75394 0.55813 0.90182 0.77841 0.92912 0.13126 0.21647 0.15947 1.17437 0.81395 0.74978 0.56845 0.89824 0.78284 0.93258 0.11972 0.21995 0.12115 1.17434 0.81409 0.74880 0.55435 0.90382 0.80524 0.92082 0.09533 0.22449 0.12877 1.17431 0.81410 0.74549 0.53608 0.90328 0.81672 0.91979 0.08260 0.24542 0.13460 1.17447 0.81402 0.77747 0.31094 0.77040 0.79663 0.96131 -0.00575 0.16507 -0.10254 1.17432 0.81412 0.74513 0.54422 0.88645 0.84155 0.90383 0.17287 0.19339 0.15917 1.17432 0.81413 0.74791 0.51008 0.88087 0.86093 0.89345 0.15806 0.21066 0.09986 1.17439 0.81411 0.75416 0.38192 0.85852 0.82760 0.89610 -0.02293 0.07228 -0.20312 1.17440 0.81407 0.75254 0.54193 0.86987 0.82656 0.91200 0.13674 0.21610 0.10489 1.17441 0.81403 0.75203 0.55559 0.86786 0.82177 0.91603 0.16243 0.17330 0.18049 1.17420 0.81433 0.72338 0.72820 0.88708 0.91307 0.92781 0.17557 0.21698 0.25022 1.17442 0.81421 0.74795 0.60969 0.86613 0.95451 0.75893 0.07087 0.16303 0.08610 1.17422 0.81433 0.72516 0.69143 0.86989 0.92615 0.92391 0.13666 0.21919 0.20300 0.51176 0.21862 0.49765 0.19763 0.51618 0.24864 0.51608 0.25686 0.51136 0.23564 0.51632 0.23762 0.51581 0.27175 0.51764 0.25824 0.51648 0.25774 0.51688 0.25807 0.51120 0.26637 0.50955 0.26735 0.50792 0.26174 0.51469 0.27628 0.51456 0.27472 0.50745 0.28397 0.50824 0.25806 0.50831 0.25871 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.110919 0.091515 0.069464 -0.261389 -0.403535 -0.271758 0.599485 -0.574516 0.494492 -0.417044 -0.381033 -0.370055 -0.372376 0.337987 -0.435053 -0.350270 0.446969 -0.349097 -0.417952 -0.810854 -0.245850 -0.683940 0.269625 0.304713 0.235171 0.227064 0.252998 0.246063 0.212438 0.224119 0.225781 0.225048 0.222435 0.223096 0.230337 0.209030 0.210724 0.208576 0.233698 0.232975 0.00000 9.22258180e-01 1.15285909e+00 6.65111021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3441 2.9303 1.6905 4.1158 -134.3731 -161.2897 -137.8230 -0.8694 10.9327 4.4511 10.1222 -16.7944 6.6723 -0.8694 10.9327 4.4511 132.0590 107.0073 15.2393 15.1398 93.5755 46.6819 21.2318 34.8021 13.0651 7.2956 -9899.7358 -3709.7750 -1066.6382 52.1229 25.1859 18.9544 -38.3759 -341.6226 -49.3189 -2290.9591 -1851.7399 -791.5837 79.5999 -117.7312 8.5898 0 -2167.4421395 3.531E-9 7.025E-6 7.525584,-12.4862534,4.9606694,-0.6463455,8.1282218,3.3093131 C01 [X(C17H18Cl3N1O1)] 0.9222582 1.1528591 0.665111 @ 0.000011520 0.000005357 -0.000001046 0.000012765 -0.000008411 -0.000015877 -0.000005814 0.000010184 -0.000030935 0.000000703 -0.000001133 -0.000003955 -0.000001491 0.000005485 -0.000007043 -0.000009432 -0.000003193 -0.000000982 0.000008608 0.000004513 0.000003348 -0.000023235 -0.000001941 0.000047568 0.000006358 -0.000016332 0.000012480 0.000002979 -0.000000749 -0.000000983 -0.000008860 -0.000003794 -0.000007359 -0.000002168 -0.000000517 0.000003090 0.000001681 0.000000411 0.000001016 0.000002032 -0.000002063 0.000000039 0.000002566 0.000002408 -0.000002144 -0.000003936 0.000004406 -0.000007302 -0.000003286 0.000000848 0.000005391 0.000000175 0.000003928 -0.000005279 0.000006932 -0.000002806 -0.000001722 -0.000001466 0.000004241 -0.000002249 0.000002813 0.000003169 0.000005630 0.000001648 -0.000001155 -0.000001058 -0.000000386 0.000001367 0.000001679 -0.000003881 -0.000002044 -0.000002172 0.000000429 -0.000000281 0.000000502 0.000002450 0.000001180 0.000002317 0.000000513 0.000000418 -0.000000176 -0.000001304 -0.000001478 0.000001301 -0.000000292 0.000000999 0.000000165 0.000001450 -0.000000389 0.000000171 -0.000000838 0.000000033 0.000000716 -0.000000496 0.000001707 -0.000000663 0.000000742 0.000000845 -0.000000641 -0.000000166 0.000000603 -0.000000043 0.000001863 0.000000436 -0.000001320 0.000000659 -0.000000793 0.000001690 -0.000001564 -0.000001846 -0.000000426 -0.000000070 -0.000001124 0.000002573 0.000000145 -0.000001191 0.000001940 -0.000000346 -0.000001300 0.000001761 340.5469999999998 AuxInfo=1/0/N:22,20,21,18,19,10,11,15,16,12,13,17,7,9,14,6,8,1,2,3,5,4/E:(4,5)(6,7)(8,9)(10,11)(18,19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:40ClClClONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s2s3s6;s5;s7;s7;s10;s11;s4s12s13;s9;s9;;s15s17;s16s17;s17;s4;s21;s6;s5;s10;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000190352 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.5469999999998 0 1 AuxInfo=1/0/N:22,20,21,18,19,10,11,15,16,12,13,17,7,9,14,6,8,1,2,3,5,4/E:(4,5)(6,7)(8,9)(10,11)(18,19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:40ClClClONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s2s3s6;s5;s7;s7;s10;s11;s4s12s13;s9;s9;;s15s17;s16s17;s17;s4;s21;s6;s5;s10;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24228.inp" -scrdir="/scratch/" chk=000190352-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 000190352 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000047 0.090365 0.027131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.394174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.8077928968 280 636 280 93 93 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 0 340.5469999999998 AuxInfo=1/0/N:22,20,21,18,19,10,11,15,16,12,13,17,7,9,14,6,8,1,2,3,5,4/E:(4,5)(6,7)(8,9)(10,11)(18,19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:40ClClClONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s2s3s6;s5;s7;s7;s10;s11;s4s12s13;s9;s9;;s15s17;s16s17;s17;s4;s21;s6;s5;s10;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027035 0.000000 3.019798 3.043869 0.000000 8.391160 6.400652 6.851277 0.000000 3.161343 4.153407 3.200926 6.486731 0.000000 2.829843 2.845779 2.865271 5.775388 1.450227 0.000000 4.236350 3.188565 3.395380 4.244462 2.489986 1.533899 0.000000 1.869241 1.872895 1.875439 6.610346 2.492520 1.578645 2.598835 0.000000 3.565533 5.171670 4.420221 7.518662 1.410471 2.557441 3.667048 3.549090 0.000000 5.077870 3.530219 4.637717 3.681716 3.625499 2.546284 1.419637 3.562631 4.541421 0.000000 5.095007 4.043896 3.375743 3.760013 3.055990 2.588378 1.415061 3.364013 4.341652 2.432199 0.000000 6.421540 4.558896 5.584548 2.382853 4.802056 3.851200 2.461860 4.794303 5.740417 1.404781 2.818204 0.000000 6.441355 4.974973 4.587024 2.496580 4.390535 3.885278 2.464262 4.653197 5.588323 2.820161 1.411545 2.452465 0.000000 7.013248 5.194072 5.567454 1.399629 5.117000 4.380449 2.847935 5.246405 6.191364 2.442383 2.445574 1.417500 1.418218 0.000000 4.694962 6.476136 5.233727 8.235703 2.433454 3.810089 4.720389 4.749197 1.424766 5.661788 5.085228 6.719154 6.242576 6.977338 0.000000 3.549139 5.286446 5.239069 8.150179 2.496248 3.072846 4.287130 3.948249 1.421067 4.832049 5.271322 6.115180 6.476519 6.840440 2.440407 0.000000 5.595995 7.706946 7.140828 9.914383 4.289993 5.316799 6.387019 6.203324 2.880743 6.977234 7.104496 8.113630 8.229772 8.687543 2.467125 2.475043 0.000000 5.573733 7.604193 6.536128 9.393362 3.731057 5.009757 5.968119 5.928846 2.462660 6.762667 6.426602 7.822397 7.536799 8.174588 1.406804 2.815508 1.419957 0.000000 4.662679 6.632071 6.544396 9.316360 3.771006 4.479281 5.633388 5.317289 2.456270 6.088399 6.572946 7.311650 7.728725 8.056681 2.802947 1.411892 1.416170 2.419918 0.000000 6.923713 9.129766 8.622963 11.258834 5.808916 6.811946 7.863303 7.673182 4.399912 8.369316 8.588137 9.469947 9.670855 10.077683 3.860932 3.870398 1.519309 2.561737 2.563200 0.000000 9.255990 7.353781 7.323289 1.478189 7.220969 6.677776 5.165732 7.431315 8.307331 4.908084 4.315745 3.740557 2.905030 2.466973 8.858432 9.114644 10.740296 10.056493 10.278754 12.092189 0.000000 10.665149 8.607766 8.798277 2.411605 8.664879 8.076376 6.547202 8.841462 9.701406 6.091794 5.804394 4.783510 4.401276 3.729177 10.252198 10.437066 12.036341 11.398759 11.561200 13.341739 1.525952 0.000000 2.876425 2.961292 3.785301 6.144346 2.083933 1.104229 2.138658 2.126896 2.649281 2.561924 3.447417 3.961673 4.594576 4.799071 4.043446 2.620616 5.039179 5.028202 3.983511 6.461396 7.215168 8.523593 0.000000 3.798595 4.630365 3.035168 6.341259 1.020137 2.109470 2.703622 2.945047 2.076542 4.000686 2.757889 4.987988 4.057015 5.015155 2.562168 3.380845 4.804033 3.965422 4.532772 6.297287 6.879221 8.363376 2.976579 0.000000 4.906509 3.467416 5.105648 4.543167 3.889610 2.735743 2.181341 3.684106 4.569875 1.096230 3.429268 2.160874 3.916353 3.430552 5.810826 4.527634 6.759158 6.770618 5.714130 8.083352 5.866014 6.943390 2.291633 4.494531 0.000000 4.952900 4.358436 2.835483 4.645694 2.910813 2.822921 2.186138 3.345472 4.233130 3.435142 1.095610 3.913492 2.156249 3.426955 4.789042 5.354231 7.016029 6.182687 6.626856 8.507375 4.950992 6.474544 3.857612 2.306037 4.349622 0.000000 7.187289 5.188952 6.575771 2.563443 5.724661 4.730546 3.459508 5.650752 6.545819 2.185139 3.912001 1.093952 3.435360 2.166574 7.552410 6.752570 8.733885 8.564361 7.870580 10.019206 4.038958 4.770851 4.647157 5.994682 2.507912 5.007140 0.000000 7.186114 5.803294 4.994790 2.790063 5.078280 4.754026 3.445239 5.408219 6.281629 3.913571 2.167185 3.451803 1.093577 2.193717 6.763545 7.299171 8.899294 8.073008 8.522100 10.329336 2.601001 4.117446 5.561478 4.556755 5.009793 2.461840 4.347663 0.000000 5.150657 6.750207 5.072930 8.051245 2.647389 4.088007 4.791978 4.970064 2.184687 5.872750 4.842573 6.804504 5.935908 6.836557 1.097973 3.437752 3.455465 2.171671 3.900879 4.732619 8.500115 9.917974 4.572149 2.328787 6.212780 4.369436 7.716049 6.294049 0.000000 3.105828 4.563232 5.100220 7.943830 2.777967 2.805778 4.045397 3.524871 2.195698 4.403429 5.227466 5.748500 6.412484 6.633901 3.445072 1.094264 3.449436 3.908716 2.162021 4.724893 9.018283 10.305133 2.042548 3.781195 3.913047 5.450400 6.304965 7.326839 4.360959 0.000000 6.516080 8.580424 7.264426 10.043536 4.595798 5.949481 6.820222 6.851190 3.448153 7.659205 7.120697 8.640285 8.167926 8.875796 2.163121 3.912670 2.180023 1.097281 3.420153 2.768976 10.595453 11.925016 6.057592 4.644650 7.743147 6.787073 9.400844 8.596368 2.482829 5.005861 0.000000 5.072268 6.988589 7.277208 9.919322 4.654965 5.137750 6.292687 5.883690 3.440669 6.572399 7.359090 7.802792 8.486922 8.685152 3.899917 2.163682 2.174096 3.419115 1.097093 2.769208 10.975749 12.207266 4.455182 5.497423 6.031596 7.502557 8.248546 9.344286 4.997871 2.463096 4.334898 0.000000 7.001344 9.246156 9.024174 11.769534 6.311741 7.155691 8.280988 7.920556 4.914938 8.691076 9.140097 9.842880 10.250254 10.573800 4.636882 4.095671 2.179733 3.462901 2.690980 1.104150 12.695027 13.928878 6.665959 6.922550 8.275200 9.121946 10.326078 10.980814 5.595948 4.755904 3.813014 2.451823 0.000000 7.338562 9.737925 8.942946 11.978170 6.300011 7.420490 8.517389 8.176119 4.921384 9.151710 9.136401 10.262899 10.254669 10.778562 4.159984 4.589424 2.182951 2.791437 3.385477 1.105545 12.727561 14.016582 7.185568 6.672772 8.937430 8.933522 10.878380 10.838855 4.878889 5.498701 2.644939 3.680258 1.784967 0.000000 7.733189 9.718085 9.267072 11.245691 6.283061 7.276928 8.166036 8.300566 4.904706 8.567811 8.851291 9.557922 9.819851 10.148715 4.297534 4.438925 2.183488 3.007018 3.190540 1.107790 12.066241 13.243772 6.912049 6.728764 8.298650 8.837647 10.045144 10.462160 5.092201 5.290174 3.048555 3.366463 1.781876 1.780230 0.000000 9.268042 7.690142 7.310219 2.121685 6.942004 6.618849 5.169878 7.495962 7.953840 5.094392 4.192661 4.071170 2.844442 2.750482 8.341857 8.858403 10.279904 9.504767 9.954739 11.595986 1.109479 2.188860 7.214395 6.503459 6.094718 4.698724 4.505100 2.354313 7.901343 8.894751 9.953196 10.717109 12.271664 12.181817 11.525116 0.000000 9.034293 7.036994 6.855375 2.121988 7.231136 6.639868 5.173416 7.175979 8.432215 5.097301 4.197807 4.072969 2.849179 2.752362 9.015124 9.298187 11.019371 10.289494 10.535184 12.427261 1.109433 2.188707 7.280345 6.831490 6.097058 4.698530 4.506639 2.357133 8.606472 9.173952 10.839721 11.258832 13.026488 13.015737 12.491020 1.802958 0.000000 11.403202 9.404569 9.339237 3.384735 9.345801 8.845730 7.335359 9.565417 10.404461 7.020126 6.443392 5.765949 5.034332 4.599312 10.861292 11.232055 12.750239 12.022610 12.353356 14.055664 2.169628 1.105149 9.376572 8.946003 7.924006 6.978887 5.836665 4.530841 10.432885 11.159296 12.480615 13.051577 14.695323 14.678186 13.951084 2.536025 2.533994 0.000000 10.809587 8.512220 9.002081 2.662550 9.077380 8.330840 6.802121 8.977810 10.157803 6.220894 6.182777 4.878580 4.822522 3.996397 10.830302 10.807991 12.560325 11.998979 11.976690 13.889275 2.175547 1.103205 8.719299 8.852571 6.992561 6.916563 4.720720 4.663161 10.560312 10.568380 12.595485 12.562689 14.412122 14.601315 13.831911 3.105346 2.533903 1.792273 0.000000 11.006210 9.057737 9.351575 2.664911 8.852349 8.316341 6.801585 9.235512 9.769383 6.221348 6.180726 4.880148 4.820999 3.997401 10.282631 10.437385 11.924077 11.340244 11.475854 13.158764 2.175993 1.103205 8.667266 8.605276 6.993684 6.917596 4.722915 4.662085 9.999684 10.331454 11.848610 12.086055 13.741417 13.870885 12.975370 2.533040 3.105555 1.792449 1.788925 0.000000 C17H18Cl3NO 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 0 340.5469999999998 AuxInfo=1/0/N:22,20,21,18,19,10,11,15,16,12,13,17,7,9,14,6,8,1,2,3,5,4/E:(4,5)(6,7)(8,9)(10,11)(18,19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:40ClClClONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s2s3s6;s5;s7;s7;s10;s11;s4s12s13;s9;s9;;s15s17;s16s17;s17;s4;s21;s6;s5;s10;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2830128 0.1148413 0.0927010 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 13029 LenP2D= 38952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.21D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 262 262 262 262 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2167.06826291713 -2165.29053396838 1.777728948751 -2167.06649717163 -1.775963203256 -2167.40516053757 -0.338663365938 -2167.41444852127 -0.009287983695 -2167.44130982018 -0.026861298909 -2167.44190838429 -0.000598564110 -2167.44200694617 -0.000098561884 -2167.44201457293 -0.000007626762 -2167.44210311824 -0.000088545312 -2167.44209951358 0.000003604669 -2167.44210512497 -0.000005611392 -2167.44210527001 -0.000000145043 -2167.44210533090 -0.000000060886 -2167.44210536165 -0.000000030751 -2167.44210536243 -0.000000000784 -2167.44210536247 -0.000000000036 -2167.44210536249 -0.000000000024 -2167.44210536 18 2.159513422243e+03 -9.414338718730e+03 2.935575398227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943440. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.05D+02 7.84D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.48D+02 1.97D+00. 120 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.78D-01 1.33D-01. 120 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 6.21D-04 1.94D-03. 87 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 8.77D-08 2.07D-05. 9 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.01D-11 2.09D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.40D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.025 -21.097 194.354 -9.669 -11.532 199.679 529.422 -36.463 312.839 -23.355 -34.731 440.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3862.300S 2017-10-23T12:46:17.000+02:00 -100.71933 -100.71568 -100.71513 -18.79705 -14.02357 -10.07260 -9.98440 -9.97331 -9.96353 -9.94851 -9.92607 -9.92052 -9.91775 -9.91652 -9.91113 -9.90197 -9.89929 -9.89917 -9.89817 -9.89790 -9.89757 -9.88568 -9.19815 -9.19440 -9.19389 -7.02438 -7.02072 -7.02033 -7.01010 -7.00982 -7.00637 -7.00601 -7.00577 -7.00543 -0.97347 -0.88073 -0.83853 -0.78923 -0.76657 -0.75819 -0.75488 -0.72379 -0.70383 -0.68945 -0.67622 -0.66993 -0.64541 -0.60712 -0.58849 -0.56649 -0.55677 -0.54555 -0.53068 -0.52080 -0.49477 -0.48633 -0.46672 -0.44660 -0.43977 -0.43650 -0.42246 -0.41495 -0.41117 -0.40577 -0.39865 -0.38733 -0.38271 -0.37469 -0.36792 -0.36499 -0.35888 -0.35782 -0.35042 -0.33968 -0.33168 -0.32665 -0.32577 -0.32130 -0.30916 -0.30066 -0.29970 -0.29170 -0.28891 -0.28613 -0.28342 -0.27560 -0.26947 -0.26106 -0.25382 -0.23682 -0.21923 -0.20260 -0.16941 -0.08820 -0.04943 -0.04839 -0.04022 -0.03225 -0.02846 -0.01067 0.04692 0.05696 0.07690 0.08042 0.08473 0.09038 0.09273 0.10259 0.10647 0.11278 0.12667 0.13852 0.14077 0.14323 0.14954 0.15362 0.15595 0.15796 0.16140 0.16545 0.17453 0.17595 0.17803 0.18273 0.18549 0.19409 0.19849 0.20476 0.22254 0.22482 0.24818 0.25343 0.25633 0.25649 0.26363 0.26720 0.27284 0.27916 0.28480 0.29229 0.29604 0.30257 0.30629 0.31035 0.31732 0.32371 0.33118 0.33812 0.34136 0.34500 0.34891 0.35202 0.35589 0.36994 0.37438 0.37469 0.38114 0.38636 0.39305 0.40050 0.40260 0.41002 0.41239 0.41926 0.42142 0.42568 0.43297 0.43834 0.44160 0.45037 0.45263 0.46235 0.47575 0.48227 0.49233 0.50026 0.52280 0.52461 0.53917 0.54019 0.56787 0.59853 0.60544 0.61424 0.61811 0.62271 0.63583 0.64242 0.65187 0.65557 0.66621 0.66787 0.69622 0.70779 0.72890 0.73977 0.74395 0.75067 0.76654 0.77918 0.79516 0.80497 0.81283 0.82565 0.82856 0.84712 0.86031 0.86889 0.89242 0.90177 0.90776 0.91313 0.93054 0.94374 0.96115 0.96696 0.97517 0.98691 1.00585 1.01804 1.03722 1.04196 1.04519 1.05621 1.06525 1.07310 1.07379 1.07908 1.09067 1.11450 1.12850 1.14430 1.15362 1.18283 1.21531 1.24866 1.26503 1.27676 1.28773 1.34544 1.35936 1.38752 1.47657 1.48315 1.54774 1.79187 5.86064 5.86707 5.87855 5.90601 5.91053 5.91308 5.91535 5.92376 5.93489 8.58929 8.75113 8.76621 22.28323 22.31362 22.44431 22.49189 22.53999 22.54947 22.56907 22.58190 22.61553 22.61880 22.62124 22.66372 22.66927 22.71186 22.71571 22.77857 22.78894 31.54552 41.55935 217.46804 217.63692 217.65476 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.110927 0.091439 0.069376 -0.261385 -0.403538 -0.271581 0.599598 -0.574435 0.494382 -0.417196 -0.381057 -0.370052 -0.372291 0.337930 -0.435031 -0.350238 0.447004 -0.349033 -0.418021 -0.810890 -0.245874 -0.683952 0.269598 0.304705 0.235191 0.227059 0.252996 0.246036 0.212446 0.224129 0.225790 0.225043 0.222437 0.223110 0.230344 0.209049 0.210720 0.208577 0.233703 0.232984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl O N C C C C C C C C C C C C C C C C C 0.110927 0.091439 0.069376 -0.261385 -0.098833 -0.001983 0.599598 -0.574435 0.494382 -0.182005 -0.153997 -0.117055 -0.126256 0.337930 -0.222585 -0.126109 0.447004 -0.123244 -0.192978 -0.134998 0.173896 -0.008689 0.00000 -9.73117577e-01 -1.17304288e+00 5.47097211e-01 3.35025013e+02 -2.10974176e+01 1.94354089e+02 -9.66935849e+00 -1.15317064e+01 1.99679305e+02 -11.5223 -4.1315 -0.0014 -0.0004 0.0014 1.9282 6.2709 16.9856 29.9461 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 -10.6216 16.8956 29.8795 30.4278 39.7237 46.1702 70.8214 81.0916 114.0145 121.6616 129.0891 158.9599 163.3230 181.5803 192.1751 216.2818 241.3782 247.1469 265.7054 277.0534 313.1395 316.9778 344.7290 347.5963 364.4922 406.2903 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