Gaussian 09 GINC-KIMIK2076 CBGUSER 000210407 EM64L-G09RevD.01 10-Nov-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 412.1280095999997 0 1 AuxInfo=1/0/N:20,19,21,18,17,16,14,12,28,24,25,13,27,26,11,22,10,9,15,23,2,1,3,4,5,7,8,6/E:(10,11)(13,14)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s25;s2s24;s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4822.inp" -scrdir="/scratch/" chk=000210407.chk nprocshared=4 mem=3GB #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 000210407 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 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 27 28 26 27 23 23 23 15 9 11 29 15 22 36 10 14 15 16 12 17 13 30 18 23 19 31 20 32 21 33 21 34 20 35 37 38 24 25 27 39 26 40 28 28 41 1.7259 1.7239 1.3427 1.3453 1.3442 1.2227 1.402 1.424 1.0382 1.4164 1.4253 1.0251 1.4232 1.4202 1.4829 1.4094 1.4058 1.4136 1.4005 1.0922 1.3969 1.5092 1.3844 1.0902 1.3863 1.0925 1.3913 1.0906 1.4022 1.0903 1.4079 1.0925 1.0877 1.0918 1.407 1.4145 1.3933 1.0986 1.3925 1.0882 1.3962 1.3974 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 15 15 22 7 7 10 9 9 15 7 7 12 11 11 13 12 12 18 9 9 19 6 6 8 10 10 20 11 11 21 13 13 21 14 14 20 16 16 19 17 17 18 8 8 24 3 3 3 4 4 5 22 22 27 22 22 26 1 1 25 2 2 24 26 26 27 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 29 29 22 36 36 10 14 14 15 16 16 12 17 17 13 30 30 18 23 23 19 31 31 8 10 10 20 32 32 21 33 33 21 34 34 20 35 35 19 37 37 18 38 38 24 25 25 4 5 13 5 13 13 27 39 39 26 40 40 25 28 28 24 28 28 27 41 41 125.8631 117.556 116.5514 126.1369 118.145 115.6769 119.3088 121.4752 119.1884 120.2663 118.9565 120.7433 121.9586 117.8257 120.1447 119.1644 120.1873 120.6372 121.0519 117.9191 121.0278 120.2568 119.9947 119.7004 121.1638 123.6658 115.1448 121.2698 119.4174 119.3074 119.5178 120.3132 120.1683 119.2767 121.4794 119.2435 120.7149 119.8439 119.4351 119.5514 120.609 119.8361 120.8271 119.727 119.4454 122.6768 117.0248 120.2966 103.4379 103.5605 116.4341 103.8193 113.9603 114.1244 118.5285 120.8046 120.6665 118.491 121.3733 120.1355 118.5866 118.6086 122.8048 118.6604 118.4625 122.8771 117.0019 121.5054 121.4927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 29 29 9 9 29 29 22 22 36 36 15 15 36 36 7 7 14 14 7 7 10 10 9 9 16 16 9 9 15 15 7 7 17 17 7 7 12 12 11 11 30 30 12 12 23 23 12 12 12 18 18 18 9 9 31 31 10 10 32 32 11 11 33 33 13 13 34 34 14 14 35 35 8 8 25 25 8 8 24 24 22 22 39 39 22 22 40 40 1 1 25 25 2 2 24 24 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 9 11 11 11 11 15 15 15 15 22 22 22 22 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 10 14 10 14 12 17 12 17 6 10 6 10 24 25 24 25 15 16 15 16 19 31 19 31 6 8 6 8 20 32 20 32 13 30 13 30 21 33 21 33 18 23 18 23 21 34 21 34 3 4 5 3 4 5 20 35 20 35 19 37 19 37 18 38 18 38 17 38 17 38 16 37 16 37 27 39 27 39 26 40 26 40 2 28 2 28 1 28 1 28 27 41 27 41 26 41 26 41 -162.1751 19.7521 19.8758 -158.1971 35.0437 -148.0185 -146.9888 29.9489 -4.7812 176.9951 172.7751 -5.4486 -3.0472 177.4304 179.3436 -0.1788 2.5914 -175.3081 -179.2913 2.8093 176.8805 -0.5896 -1.1946 -178.6647 -35.045 143.1287 142.8165 -39.0098 -2.7506 176.398 179.3603 -1.4911 178.4186 -0.3775 1.5504 -177.2457 -177.9176 2.3847 -0.9219 179.3804 -1.0767 179.3268 177.7139 -1.8827 -0.0331 -179.823 179.5509 -0.239 -177.9669 -57.6403 61.3994 2.4364 122.7631 -118.1972 -0.5677 -179.6652 176.9098 -2.1877 1.0096 -179.6737 -178.1399 1.1768 -0.2058 -179.945 179.4924 -0.2468 0.683 -179.5771 -179.5224 0.2176 0.6815 -178.6406 179.7826 0.4606 -179.4357 0.7882 0.0716 -179.7046 179.4629 -0.7068 -0.0715 179.7588 179.976 -0.0122 -0.2475 179.7643 -179.9663 0.0118 0.2012 -179.8207 -179.9767 -0.0299 0.0452 179.992 179.9666 0.0198 -0.0452 -179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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 41 41 41 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= 20503 NPrTT= 104821 LenC2= 15347 LenP2D= 46795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.29D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00565 0.00868 0.01054 0.01317 0.01385 0.01503 0.01582 0.01647 0.01792 0.01811 0.01876 0.01941 0.01964 0.02006 0.02024 0.02040 0.02043 0.02071 0.02075 0.02098 0.02101 0.02122 0.02127 0.02133 0.02138 0.02148 0.02150 0.02155 0.02169 0.02213 0.02361 0.02422 0.02589 0.04449 0.05491 0.10416 0.11402 0.14317 0.15496 0.15805 0.15849 0.15978 0.15989 0.15997 0.16000 0.16004 0.16007 0.16025 0.16153 0.16221 0.17880 0.20280 0.21683 0.21940 0.22002 0.22522 0.22965 0.23235 0.23506 0.23681 0.23718 0.24170 0.24352 0.24564 0.24802 0.24909 0.24992 0.25028 0.25389 0.26021 0.29215 0.32199 0.33026 0.33312 0.34274 0.34528 0.34584 0.34602 0.34644 0.34749 0.34831 0.34855 0.34994 0.35099 0.35197 0.36430 0.36976 0.38538 0.39500 0.40619 0.40820 0.41257 0.41735 0.41840 0.41997 0.42736 0.43112 0.43282 0.43751 0.44606 0.44664 0.44854 0.45309 0.45911 0.46263 0.46513 0.46714 0.46847 0.47680 0.48120 0.49898 0.53456 0.54864 0.59724 0.79861 0.82591 RFO step: Lambda=-2.85717922D-08. 1 2 0.00080858 0.00000045 0.00000036 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.44000 3.43933 2.66992 2.70004 2.68215 2.42766 2.64092 2.66518 1.96369 2.63867 2.68178 1.93074 2.73535 2.69870 2.81798 2.69155 2.68328 2.69423 2.66880 2.06521 2.66972 2.83817 2.65127 2.06445 2.65345 2.07327 2.65881 2.07101 2.66987 2.06565 2.67962 2.06996 2.06714 2.06855 2.68630 2.68983 2.65473 2.05913 2.65106 2.06921 2.66146 2.66246 2.06290 2.25655 1.96728 2.05851 2.24705 2.02399 2.01102 2.08199 2.13435 2.06591 2.09377 2.07438 2.11475 2.15574 2.05489 2.07088 2.09029 2.10588 2.08563 2.12283 2.06606 2.09399 2.11462 2.08519 2.08191 2.11810 2.13666 2.02821 2.12859 2.09143 2.06177 2.10758 2.07851 2.09710 2.06703 2.10335 2.11271 2.10788 2.08030 2.09457 2.07444 2.10265 2.10569 2.10731 2.08638 2.08944 2.14907 2.03798 2.09612 1.84543 1.86151 1.97566 1.83575 1.96428 1.97026 2.05967 2.09432 2.12915 2.07698 2.11123 2.09497 2.06939 2.07104 2.14275 2.06318 2.06050 2.15950 2.03134 2.12543 2.12641 -2.84565 0.34315 0.25004 -2.84434 0.47683 -2.72798 -2.61684 0.46154 -0.09479 3.06878 2.99306 -0.12655 -0.02913 3.11599 -3.11732 0.02780 0.04871 -3.06767 -3.13824 0.02857 3.08984 0.00678 -0.00496 -3.08801 -0.36062 2.75874 2.75516 -0.40867 -0.03700 3.04676 3.13013 -0.06930 3.10536 0.02061 0.02753 -3.05722 -3.09432 0.04981 -0.01279 3.13135 -0.01681 3.09858 3.06860 -0.09919 -0.00927 -3.13601 -3.12425 0.03220 2.79548 -1.39636 0.67853 -0.37187 1.71948 -2.48882 -0.01185 -3.12141 3.07132 -0.03824 0.02044 3.13192 -3.06426 0.04722 -0.01345 3.13924 3.12557 -0.00492 0.02432 -3.12838 -3.13220 -0.00172 0.00440 -3.10703 3.11370 0.00227 -3.13447 0.01688 0.00347 -3.12836 3.13774 -0.00305 -0.00044 -3.14122 3.13984 -0.00446 -0.01172 3.12716 3.14111 -0.00195 -0.00128 3.13884 3.14125 -0.00213 0.00113 3.14093 3.14107 0.00127 0.00218 -3.13762 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00004 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 -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 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00001 -0.00009 -0.00009 -0.00003 -0.00004 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00009 0.00009 0.00001 0.00000 -0.00007 -0.00008 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00004 -0.00003 0.00006 -0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00007 0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00003 -0.00005 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00002 0.00012 0.00001 0.00005 -0.00006 0.00005 -0.00008 0.00004 -0.00003 -0.00006 0.00010 -0.00006 0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00005 0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00003 -0.00006 0.00009 0.00003 0.00004 -0.00007 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00011 0.00006 -0.00025 -0.00030 0.00040 0.00036 0.00078 0.00073 -0.00007 0.00008 0.00001 0.00016 0.00007 0.00012 -0.00001 0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00007 0.00040 0.00024 0.00036 0.00021 0.00000 0.00003 0.00003 0.00006 0.00002 0.00017 0.00006 0.00022 0.00002 0.00008 -0.00003 0.00003 -0.00001 -0.00044 -0.00016 -0.00060 -0.00008 0.00009 0.00036 0.00054 -0.00167 -0.00170 -0.00166 -0.00210 -0.00213 -0.00209 0.00001 0.00003 0.00006 0.00008 0.00000 0.00000 -0.00004 -0.00004 -0.00006 -0.00003 -0.00012 -0.00009 0.00012 0.00008 -0.00006 -0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00004 0.00003 -0.00005 0.00011 0.00006 -0.00002 0.00011 0.00004 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00003 0.00002 -0.00006 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00000 -0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00000 0.00009 -0.00001 0.00007 -0.00005 0.00008 -0.00010 0.00002 -0.00003 -0.00006 0.00009 -0.00003 0.00000 0.00004 0.00000 -0.00005 0.00005 -0.00005 0.00001 0.00002 0.00002 -0.00007 0.00006 -0.00004 -0.00007 0.00011 0.00003 0.00004 -0.00007 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00040 -0.00030 0.00021 0.00044 0.00058 0.00081 -0.00008 -0.00002 0.00014 0.00019 0.00023 0.00019 0.00001 -0.00003 -0.00007 0.00006 -0.00017 -0.00004 -0.00004 -0.00017 0.00006 -0.00007 0.00052 0.00047 0.00039 0.00033 -0.00002 0.00011 0.00011 0.00024 0.00023 0.00031 0.00000 0.00009 -0.00013 -0.00013 0.00008 0.00009 -0.00002 -0.00063 -0.00010 -0.00071 -0.00005 0.00010 0.00057 0.00073 -0.00160 -0.00159 -0.00166 -0.00220 -0.00219 -0.00226 -0.00003 -0.00008 0.00010 0.00005 0.00005 0.00007 -0.00007 -0.00005 -0.00015 -0.00012 -0.00016 -0.00012 0.00013 0.00010 -0.00002 -0.00006 -0.00002 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00005 0.00007 0.00000 -0.00004 -0.00004 -0.00008 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00005 0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 3.44004 3.43937 2.66996 2.69998 2.68225 2.42772 2.64091 2.66529 1.96373 2.63868 2.68178 1.93075 2.73539 2.69873 2.81800 2.69157 2.68330 2.69417 2.66880 2.06520 2.66974 2.83820 2.65121 2.06445 2.65341 2.07326 2.65884 2.07101 2.66985 2.06564 2.67964 2.06996 2.06713 2.06855 2.68630 2.68983 2.65473 2.05913 2.65105 2.06921 2.66145 2.66245 2.06290 2.25644 1.96728 2.05860 2.24705 2.02406 2.01097 2.08207 2.13425 2.06593 2.09374 2.07432 2.11484 2.15572 2.05489 2.07091 2.09030 2.10582 2.08567 2.12278 2.06608 2.09402 2.11464 2.08512 2.08196 2.11806 2.13659 2.02832 2.12862 2.09147 2.06171 2.10755 2.07851 2.09713 2.06706 2.10334 2.11269 2.10785 2.08033 2.09456 2.07446 2.10264 2.10568 2.10731 2.08639 2.08943 2.14909 2.03797 2.09611 1.84541 1.86153 1.97572 1.83571 1.96427 1.97023 2.05967 2.09432 2.12915 2.07699 2.11123 2.09497 2.06940 2.07104 2.14275 2.06317 2.06051 2.15950 2.03134 2.12543 2.12641 -2.84570 0.34321 0.24963 -2.84464 0.47703 -2.72755 -2.61625 0.46235 -0.09487 3.06875 2.99320 -0.12636 -0.02891 3.11618 -3.11732 0.02777 0.04864 -3.06760 -3.13841 0.02853 3.08980 0.00661 -0.00489 -3.08809 -0.36010 2.75920 2.75554 -0.40834 -0.03702 3.04687 3.13024 -0.06906 3.10559 0.02092 0.02753 -3.05714 -3.09446 0.04969 -0.01271 3.13144 -0.01683 3.09795 3.06850 -0.09991 -0.00932 -3.13591 -3.12367 0.03292 2.79388 -1.39795 0.67687 -0.37407 1.71729 -2.49108 -0.01188 -3.12148 3.07141 -0.03819 0.02049 3.13199 -3.06434 0.04716 -0.01360 3.13913 3.12542 -0.00505 0.02446 -3.12829 -3.13222 -0.00178 0.00437 -3.10707 3.11371 0.00227 -3.13447 0.01690 0.00352 -3.12829 3.13774 -0.00309 -0.00047 -3.14130 3.13984 -0.00449 -0.01174 3.12712 3.14111 -0.00196 -0.00123 3.13888 3.14127 -0.00214 0.00115 3.14093 3.14103 0.00126 0.00217 -3.13760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.005410 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.441252e-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 R42 R43 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 27 28 26 27 23 23 23 15 9 11 29 15 22 36 10 14 15 16 12 17 13 30 18 23 19 31 20 32 21 33 21 34 20 35 37 38 24 25 27 39 26 40 28 28 41 1.8204 1.82 1.4129 1.4288 1.4193 1.2847 1.3975 1.4104 1.0391 1.3963 1.4191 1.0217 1.4475 1.4281 1.4912 1.4243 1.4199 1.4257 1.4123 1.0929 1.4128 1.5019 1.403 1.0925 1.4041 1.0971 1.407 1.0959 1.4128 1.0931 1.418 1.0954 1.0939 1.0946 1.4215 1.4234 1.4048 1.0896 1.4029 1.095 1.4084 1.4089 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 11 15 15 22 7 7 10 9 9 15 7 7 12 11 11 13 12 12 18 9 9 19 6 6 8 10 10 20 11 11 21 13 13 21 14 14 20 16 16 19 17 17 18 8 8 24 3 3 3 4 4 5 22 22 27 22 22 26 1 1 25 2 2 24 26 26 27 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 29 29 22 36 36 10 14 14 15 16 16 12 17 17 13 30 30 18 23 23 19 31 31 8 10 10 20 32 32 21 33 33 21 34 34 20 35 35 19 37 37 18 38 38 24 25 25 4 5 13 5 13 13 27 39 39 26 40 40 25 28 28 24 28 28 27 41 41 129.2905 112.7167 117.944 128.7467 115.966 115.2232 119.2891 122.2892 118.3682 119.9642 118.8534 121.1663 123.515 117.7363 118.6524 119.7651 120.6578 119.4977 121.6294 118.3768 119.9768 121.1591 119.4727 119.2844 121.3582 122.4215 116.2078 121.9593 119.8299 118.1309 120.7553 119.0898 120.1547 118.432 120.5132 121.0492 120.7725 119.1923 120.0098 118.8569 120.4731 120.6472 120.7401 119.5409 119.716 123.1329 116.7678 120.0989 105.7353 106.6568 113.1967 105.1809 112.5447 112.8874 118.0103 119.996 121.9912 119.0024 120.9647 120.0329 118.5676 118.6618 122.7706 118.2116 118.0582 123.7301 116.3872 121.7784 121.8343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 29 29 9 9 29 29 22 22 36 36 15 15 36 36 7 7 14 14 7 7 10 10 9 9 16 16 9 9 15 15 7 7 17 17 7 7 12 12 11 11 30 30 12 12 23 23 12 12 12 18 18 18 9 9 31 31 10 10 32 32 11 11 33 33 13 13 34 34 14 14 35 35 8 8 25 25 8 8 24 24 22 22 39 39 22 22 40 40 1 1 25 25 2 2 24 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 9 11 11 11 11 15 15 15 15 22 22 22 22 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 10 14 10 14 12 17 12 17 6 10 6 10 24 25 24 25 15 16 15 16 19 31 19 31 6 8 6 8 20 32 20 32 13 30 13 30 21 33 21 33 18 23 18 23 21 34 21 34 3 4 5 3 4 5 20 35 20 35 19 37 19 37 18 38 18 38 17 38 17 38 16 37 16 37 27 39 27 39 26 40 26 40 2 28 2 28 1 28 1 28 27 41 27 41 26 41 26 -163.0439 19.6613 14.3261 -162.9687 27.3201 -156.3019 -149.9336 26.4443 -5.4313 175.8279 171.4899 -7.2509 -1.6693 178.5331 -178.6095 1.5928 2.7907 -175.7644 -179.8082 1.6368 177.0347 0.3886 -0.2839 -176.9301 -20.6622 158.064 157.8588 -23.4151 -2.1198 174.5667 179.3431 -3.9704 177.924 1.1809 1.5772 -175.1659 -177.2918 2.8541 -0.7328 179.4131 -0.9632 177.5355 175.8179 -5.6834 -0.531 -179.6802 -179.0061 1.8447 160.1693 -80.0056 38.8769 -21.3064 98.5187 -142.5988 -0.679 -178.8436 175.9734 -2.1912 1.1713 179.4458 -175.5692 2.7053 -0.7704 179.8654 179.0822 -0.282 1.3937 -179.2432 -179.4618 -0.0988 0.2519 -178.0194 178.4016 0.1302 -179.5922 0.9672 0.199 -179.2416 179.7791 -0.1746 -0.0251 -179.9787 179.8994 -0.2557 -0.6718 179.1732 179.9725 -0.1118 -0.0734 179.8423 179.9802 -0.1221 0.0646 179.9623 179.9703 0.0726 0.1251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,12,28,24,25,13,27,26,11,22,10,9,15,23,2,1,3,4,5,7,8,6/E:(10,11)(13,14)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s25;s2s24;s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370574 0.000000 13.834925 12.721524 0.000000 12.955932 12.337436 2.110002 0.000000 12.051684 11.536962 2.110939 2.116768 0.000000 6.876370 4.887466 8.724187 7.925767 7.655804 0.000000 9.037256 7.410431 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5.677891 4.132282 4.410655 5.035204 2.721908 5.871895 2.183603 3.462116 2.806756 2.581828 3.691326 1.092461 4.722860 3.904561 4.030753 4.693024 2.159002 3.434987 4.819393 7.208999 4.291105 7.725868 8.254009 9.567348 9.127102 10.002071 3.712282 2.206042 0.000000 6.669952 7.690073 10.017987 8.900632 8.302352 3.992221 4.633651 2.594726 3.469404 2.187905 5.953778 6.486474 7.897646 3.908620 2.761941 1.097125 7.042257 8.749449 3.415343 2.151275 8.355983 3.815011 8.680164 4.963887 4.260524 5.624747 6.155037 6.484883 4.652640 5.994637 4.998212 0.000000 10.803949 7.610476 6.118368 6.070464 6.099401 3.845849 2.631593 6.083883 3.970332 4.872321 2.180157 3.438428 3.900924 4.816186 4.772444 6.209825 1.095934 3.443020 6.160954 6.772222 2.174820 6.760282 5.402309 6.359643 8.160583 9.037925 7.499839 8.790811 2.428871 4.352145 4.639448 6.989442 0.000000 14.117175 11.430031 2.466247 3.509858 3.980806 7.552512 5.359563 9.368649 6.379338 7.709879 3.951351 3.454403 2.181489 6.427040 8.113225 8.818885 3.445515 1.093093 7.725441 8.843964 2.187246 10.242923 2.742051 10.087823 11.504670 12.487865 11.234988 12.406632 5.878388 4.343027 5.630734 9.826521 4.351156 0.000000 10.832964 11.086859 7.640635 5.827400 5.994737 6.212306 4.631640 6.175482 3.450576 3.937974 5.145559 4.890924 5.984355 2.160406 5.429180 3.425254 6.423167 7.109447 1.095376 2.182717 7.288039 7.592500 6.238869 8.461943 8.320317 9.715040 9.831170 10.440680 5.448533 4.171249 2.471894 4.320220 6.901096 7.998944 0.000000 5.125472 6.134132 10.084676 9.392895 8.411928 3.217367 4.665692 1.021703 3.921611 2.540992 5.981141 6.623669 7.994921 4.845117 2.059822 2.488187 6.934146 8.736744 4.792721 3.789560 8.247351 2.072099 8.870682 3.375812 2.519726 3.918161 4.494847 4.765161 4.383596 6.233868 5.883300 1.991241 6.794187 9.805718 5.806047 0.000000 8.899713 10.087085 9.639132 8.088763 7.812069 5.831965 5.356817 4.926798 3.961078 3.462200 6.367664 6.475466 7.782475 3.443951 4.712937 2.173959 7.633589 8.845607 2.188300 1.093883 8.765214 6.239153 8.233483 7.356087 6.645260 8.020607 8.599245 8.941552 5.815584 5.761846 4.336513 2.476706 7.849516 9.844015 2.523464 4.284917 0.000000 13.015463 9.608253 4.855329 5.429129 5.753337 6.221851 4.593528 8.380432 5.891725 7.033871 3.449840 3.920936 3.422860 6.375186 7.090304 8.320226 2.167145 2.174294 7.769408 8.657337 1.094629 9.055817 4.694746 8.623582 10.424083 11.269550 9.678266 10.973320 4.710438 5.011556 5.825827 9.206786 2.497222 2.519275 8.289895 9.029409 9.725850 0.000000 5.726386 2.922642 10.294507 10.149452 9.305205 2.153691 4.743270 2.752915 5.050533 4.265213 5.814972 6.976610 8.080893 6.451583 2.792406 5.225300 5.992669 8.223223 7.094616 6.580061 7.249162 2.181017 9.354991 1.089643 3.451684 3.906059 2.186964 3.469114 3.794599 7.168590 7.181384 5.117405 5.358189 9.216051 8.185950 3.755172 7.375790 7.627924 0.000000 2.895489 5.709966 12.082569 11.558347 10.381229 4.881897 6.804492 2.646345 6.195076 4.823378 8.085535 8.751121 10.076803 7.133069 4.039174 4.646782 8.918214 10.762599 6.984676 5.843330 10.213901 2.197466 10.939129 3.462916 1.094980 2.169036 3.889968 3.450788 6.363503 8.369264 8.171361 3.849400 8.672243 11.809088 7.940074 2.296205 6.079001 10.916668 4.365060 0.000000 2.933769 2.920738 14.138492 14.112159 12.914028 6.328235 8.886320 5.364916 8.897286 7.752063 9.993739 10.985033 12.107421 10.185131 6.372544 8.163007 10.266812 12.345113 10.465409 9.541562 11.455145 3.947612 13.236845 3.469336 3.458897 2.189649 2.190713 1.091638 8.039553 10.979316 11.077404 7.542477 9.675168 13.300397 11.530594 5.836343 9.998135 11.804063 4.371178 4.352226 0.000000 0.2604712 0.0526857 0.0475997 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= 288 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 20503 NPrTT= 104821 LenC2= 15192 LenP2D= 46214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.94D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2172.16266819120 -2172.18029306651 -0.017624875304 -2172.51774684135 -0.337453774845 -2172.40400221500 0.113744626347 -2172.63134368396 -0.227341468956 -2172.63911106329 -0.007767379332 -2172.64061212356 -0.001501060273 -2172.64103141482 -0.000419291253 -2172.64105843205 -0.000027017237 -2172.64129126558 -0.000232833522 -2172.64130317741 -0.000011911836 -2172.64130023866 0.000002938750 -2172.64130406950 -0.000003830835 -2172.64130410643 -0.000000036928 -2172.64130410837 -0.000000001949 -2172.64130410857 -0.000000000195 -2172.64130410864 -0.000000000070 -2172.64130410862 0.000000000016 -2172.64130411 18 2.165778755763e+03 -1.042952687489e+04 3.435190693197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 402653184 MDV= 402440283 LenX= 402440283 LenY= 402336158 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60983890e-01 1.00111255e+00 -1.30116010e-02 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 17 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027243034 -0.006101576 0.034946443 -0.011044745 -0.015802780 -0.040173905 0.051889432 -0.031478383 -0.038055077 0.009814155 0.070555343 0.023185190 -0.040057169 -0.042011948 0.047366955 0.003917680 -0.028118188 -0.068448977 0.005854832 -0.007190110 -0.005621253 -0.000270169 0.001293483 -0.003108265 0.002165173 -0.008522422 -0.009986053 -0.002922927 0.001528420 0.002348816 -0.019310707 0.007858919 0.000467199 -0.000259690 0.002304368 0.005783601 0.007729026 -0.001402391 0.007053660 0.004841731 -0.007604421 -0.007135384 -0.008587369 0.020543018 0.067561200 -0.011724390 -0.004032773 0.002496187 -0.004481223 0.001126566 -0.000920432 0.009910118 -0.006043864 -0.006166265 0.003570022 0.010117673 0.008614009 0.004724756 0.011204772 0.007995886 0.003845514 -0.005642405 -0.009186679 0.011022579 0.008452364 0.006615036 -0.022880889 0.003262027 -0.030958440 0.009313905 0.002279935 -0.012756819 0.005342471 0.001960139 -0.002506603 0.014178176 0.003303047 -0.017330150 0.004464632 0.008765191 0.025290992 -0.004361517 -0.002826175 -0.001852760 0.003343422 0.007083163 0.006547237 0.000029398 -0.000524912 0.000911050 0.000965667 -0.000281824 -0.000986849 -0.002857293 0.000878501 0.000146356 -0.002799306 0.001622892 -0.001328439 0.002976648 -0.000635844 0.002033855 0.001928279 0.001014290 -0.000115400 0.002014480 -0.000051918 -0.003506840 -0.001374027 0.003615394 0.002503021 0.000472728 -0.000605202 -0.001852795 -0.003777742 -0.000744715 0.006171106 0.001340731 0.001789749 0.003906080 -0.001703356 -0.000937405 0.000053506 0.070555343 0.017200010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2172.67598464127 -2172.67605614292 -0.000071501657 -2172.67605629572 -0.000000152801 -2172.67605651109 -0.000000215372 -2172.67605660414 -0.000000093048 -2172.67605662183 -0.000000017692 -2172.67605662185 -0.000000000018 -2172.67605662199 -0.000000000134 -2172.67605662206 -0.000000000070 -2172.67605662 9 2.164181375857e+03 -1.034307888410e+04 3.392903980180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 402653184 MDV= 402440283 LenX= 402440283 LenY= 402336158 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. Fock matrices will be formed incrementally for 20 cycles. (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 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-9.992657 -9.992048 -9.988681 -9.983486 -9.976770 -9.952234 -9.947016 -9.943442 -9.940453 -9.940304 -9.934245 -9.933464 -9.931781 -9.931632 -9.930653 -9.930438 -9.926646 -9.925991 -9.199427 -9.193857 -7.025354 -7.019784 -7.011364 -7.011022 -7.005862 -7.005387 -1.186901 -1.113832 -1.105161 -0.983702 -0.898838 -0.890412 -0.836974 -0.812042 -0.803735 -0.794186 -0.765948 -0.734509 -0.724902 -0.710798 -0.698659 -0.689158 -0.681425 -0.643711 -0.627676 -0.596981 -0.591292 -0.581869 -0.572434 -0.556973 -0.544130 -0.524274 -0.519916 -0.513368 -0.511315 -0.495472 -0.482148 -0.474281 -0.463518 -0.460224 -0.449092 -0.436637 -0.427892 -0.425673 -0.417533 -0.415367 -0.408198 -0.407336 -0.403695 -0.389037 -0.388590 -0.385796 -0.380742 -0.372082 -0.368026 -0.363403 -0.361232 -0.358604 -0.354693 -0.351039 -0.347116 -0.345961 -0.342168 -0.333173 -0.329655 -0.325796 -0.318118 -0.307187 -0.287757 -0.278748 -0.270230 -0.258663 -0.256513 -0.253843 -0.241621 -0.236977 -0.227343 -0.194113 -0.105320 -0.079383 -0.070090 -0.067357 -0.059398 -0.048366 -0.035695 -0.012754 -0.006893 0.029791 0.031962 0.042300 0.042588 0.067505 0.073709 0.084692 0.089573 0.098102 0.103134 0.103478 0.114258 0.118208 0.124829 0.131365 0.137585 0.139063 0.149270 0.150252 0.152486 0.158044 0.164224 0.176303 0.179724 0.191824 0.198087 0.202209 0.209806 0.210598 0.221222 0.229963 0.235211 0.243744 0.248235 0.251391 0.257046 0.262311 0.265803 0.269980 0.273956 0.277756 0.282505 0.288408 0.294408 0.301637 0.302006 0.309885 0.313011 0.317070 0.322810 0.329556 0.331847 0.338299 0.339762 0.344211 0.349461 0.351281 0.355849 0.359527 0.366085 0.369206 0.373185 0.378983 0.381347 0.382524 0.385359 0.389958 0.391335 0.394067 0.397160 0.402282 0.407844 0.413749 0.414227 0.422808 0.432291 0.438360 0.449445 0.451477 0.457619 0.459550 0.466514 0.491107 0.495993 0.500215 0.503878 0.514174 0.519938 0.524716 0.538780 0.565248 0.576307 0.586279 0.588049 0.597229 0.599276 0.608095 0.612812 0.620704 0.627642 0.629761 0.634971 0.644140 0.650896 0.669195 0.675302 0.684038 0.690132 0.697956 0.698742 0.714399 0.729890 0.748983 0.760269 0.772100 0.781415 0.797326 0.799545 0.834116 0.842343 0.861621 0.871369 0.874607 0.886367 0.891916 0.907946 0.914268 0.917198 0.933810 0.941136 0.944772 0.958573 0.966129 0.973173 0.984026 0.990301 1.000987 1.007517 1.014622 1.027124 1.043054 1.049937 1.079299 1.096980 1.109002 1.114432 1.123727 1.134207 1.143107 1.160769 1.169722 1.184070 1.191835 1.207730 1.233069 1.255091 1.263427 1.292401 1.317002 1.342166 1.421818 1.436134 1.459462 1.462469 1.513720 1.699244 1.794008 1.858381 2.175308 5.854951 5.867137 5.884662 5.892764 5.901576 5.906463 8.761136 8.847422 22.217416 22.244272 22.308279 22.405004 22.486880 22.496449 22.524882 22.532694 22.542255 22.552791 22.586617 22.626683 22.628812 22.650210 22.660745 22.673583 22.684822 22.747181 22.758235 22.760385 31.477936 31.539516 41.535638 52.907671 52.934945 53.058925 217.655977 217.758986 137.016873 137.016864 37.166628 37.166838 37.167210 29.117275 22.044273 22.044130 15.964872 15.956799 15.957174 15.956481 15.956151 15.956104 15.956792 15.953376 15.953194 15.953661 15.953961 15.954600 15.953175 15.955647 15.955501 15.953293 15.954650 15.954700 15.954029 15.955476 21.398121 21.398132 20.478894 20.478885 20.497706 20.497714 20.497614 20.497803 3.299331 3.870898 3.883606 2.403886 1.983756 1.984791 1.899242 1.559013 2.560429 1.608361 2.339707 1.769330 1.815081 1.709290 1.824843 2.057824 1.739460 2.228863 1.734662 1.544073 1.654944 1.689335 2.001321 1.599697 1.792222 1.558588 1.740591 2.696599 2.270581 1.466398 1.497781 1.389658 1.446639 1.641628 1.509167 1.440564 1.459272 1.504368 1.749525 1.403944 1.523019 1.437347 1.422499 3.020307 2.714496 2.061970 1.506284 1.506227 1.666399 2.144488 2.414542 3.020640 1.747499 1.781563 1.735334 1.720472 3.354536 1.630327 1.846054 1.762697 1.677201 1.311105 2.408775 2.422353 2.159404 1.323674 1.330705 1.278578 2.325001 1.777905 1.597169 1.538256 1.734044 1.682752 1.420579 1.585708 1.590366 2.725968 1.665171 1.912560 2.644634 1.539829 3.174309 3.924669 2.357187 1.800752 1.781013 1.623623 1.645801 1.557166 1.426330 2.006709 1.433070 1.333713 1.324078 1.577453 1.654928 1.621036 1.618319 1.851709 1.687460 1.471166 1.378664 1.741948 1.850833 1.540522 1.692688 1.355336 1.629723 1.408051 1.656632 1.352622 1.471628 1.398386 1.458383 1.434047 1.399022 1.283728 1.413566 1.397078 1.540317 1.345813 1.543247 1.481491 1.475467 1.673309 2.047089 1.487880 1.517559 1.708571 1.713199 1.822342 1.933095 1.880822 1.894702 1.706152 1.646298 2.134219 1.591528 1.587108 1.649411 1.810566 1.918743 1.933484 1.854352 2.163716 1.755061 2.140008 1.891112 2.229959 2.109872 2.022625 1.878933 2.050803 2.090575 2.121553 1.971039 2.007819 1.722663 1.820607 2.168595 1.888976 2.094306 2.283733 2.103484 2.333223 2.266983 2.274903 1.936148 2.221963 1.966085 2.503805 2.847274 2.107297 2.434313 2.843499 3.091987 2.669225 2.368902 2.152245 3.025802 2.516594 2.373132 2.284559 2.647871 2.947603 2.617323 2.771471 3.186803 2.650949 2.757225 2.722459 2.713708 2.595390 2.868899 3.053646 2.960866 2.870697 3.033489 2.729816 2.700421 2.848816 3.051891 2.888211 2.767996 2.949819 2.868904 2.805180 2.886469 2.819454 2.968281 3.057030 3.042893 2.836129 2.818123 2.994797 3.011894 3.054641 2.980002 3.074272 3.032818 3.144715 3.187758 3.102466 3.311924 3.079708 3.132518 3.134462 3.102138 2.895260 2.997688 3.102462 3.155622 2.922839 2.924547 2.817915 2.998088 2.844182 2.756126 2.998966 2.926029 3.108541 3.767307 3.014678 3.057972 3.936955 5.136658 6.318305 6.358189 6.453182 16.518872 16.517426 16.539840 16.561559 16.568848 16.517849 34.836095 34.895741 57.407765 57.407580 57.409278 57.395669 57.405300 57.405327 57.406858 57.408293 57.404850 57.403010 57.405731 57.393579 57.395483 57.396074 57.399018 57.397281 57.399035 57.384074 57.383646 57.382369 80.071698 80.070753 105.843837 135.441558 135.437529 135.432487 561.878186 561.990422 2.164181375857D+03 PT32962.100S 2017-11-10T22:54:44.000+01:00 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 41 Cl Cl F F F O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.009086 -0.002491 -0.139680 -0.143751 -0.139996 -0.274295 -0.531810 -0.499400 0.269502 0.079038 0.491252 -0.497935 0.283305 -0.372188 0.176706 -0.367514 -0.449810 -0.423373 -0.227811 -0.269139 -0.173076 0.562827 0.234930 -0.296936 -0.483565 -0.062004 -0.106181 -0.267713 0.367169 0.303926 0.281190 0.245052 0.257273 0.267767 0.239020 0.327969 0.239744 0.239133 0.333390 0.257237 0.281325 0.00000 -18.77209 -14.07396 -14.04017 -10.15267 -10.04000 -9.99266 -9.99205 -9.98868 -9.98349 -9.97677 -9.95223 -9.94702 -9.94344 -9.94045 -9.94030 -9.93424 -9.93346 -9.93178 -9.93163 -9.93065 -9.93044 -9.92665 -9.92599 -9.19943 -9.19386 -7.02535 -7.01978 -7.01136 -7.01102 -7.00586 -7.00539 -1.18690 -1.11383 -1.10516 -0.98370 -0.89884 -0.89041 -0.83697 -0.81204 -0.80374 -0.79419 -0.76595 -0.73451 -0.72490 -0.71080 -0.69866 -0.68916 -0.68143 -0.64371 -0.62768 -0.59698 -0.59129 -0.58187 -0.57243 -0.55697 -0.54413 -0.52427 -0.51992 -0.51337 -0.51132 -0.49547 -0.48215 -0.47428 -0.46352 -0.46022 -0.44909 -0.43664 -0.42789 -0.42567 -0.41753 -0.41537 -0.40820 -0.40734 -0.40369 -0.38904 -0.38859 -0.38580 -0.38074 -0.37208 -0.36803 -0.36340 -0.36123 -0.35860 -0.35469 -0.35104 -0.34712 -0.34596 -0.34217 -0.33317 -0.32966 -0.32580 -0.31812 -0.30719 -0.28776 -0.27875 -0.27023 -0.25866 -0.25651 -0.25384 -0.24162 -0.23698 -0.22734 -0.19411 -0.10532 -0.07938 -0.07009 -0.06736 -0.05940 -0.04837 -0.03569 -0.01275 -0.00689 0.02979 0.03196 0.04230 0.04259 0.06751 0.07371 0.08469 0.08957 0.09810 0.10313 0.10348 0.11426 0.11821 0.12483 0.13136 0.13759 0.13906 0.14927 0.15025 0.15249 0.15804 0.16422 0.17630 0.17972 0.19182 0.19809 0.20221 0.20981 0.21060 0.22122 0.22996 0.23521 0.24374 0.24824 0.25139 0.25705 0.26231 0.26580 0.26998 0.27396 0.27776 0.28251 0.28841 0.29441 0.30164 0.30201 0.30989 0.31301 0.31707 0.32281 0.32956 0.33185 0.33830 0.33976 0.34421 0.34946 0.35128 0.35585 0.35953 0.36608 0.36921 0.37319 0.37898 0.38135 0.38252 0.38536 0.38996 0.39134 0.39407 0.39716 0.40228 0.40784 0.41375 0.41423 0.42281 0.43229 0.43836 0.44944 0.45148 0.45762 0.45955 0.46651 0.49111 0.49599 0.50022 0.50388 0.51417 0.51994 0.52472 0.53878 0.56525 0.57631 0.58628 0.58805 0.59723 0.59928 0.60810 0.61281 0.62070 0.62764 0.62976 0.63497 0.64414 0.65090 0.66919 0.67530 0.68404 0.69013 0.69796 0.69874 0.71440 0.72989 0.74898 0.76027 0.77210 0.78141 0.79733 0.79955 0.83412 0.84234 0.86162 0.87137 0.87461 0.88637 0.89192 0.90795 0.91427 0.91720 0.93381 0.94114 0.94477 0.95857 0.96613 0.97317 0.98403 0.99030 1.00099 1.00752 1.01462 1.02712 1.04305 1.04994 1.07930 1.09698 1.10900 1.11443 1.12373 1.13421 1.14311 1.16077 1.16972 1.18407 1.19184 1.20773 1.23307 1.25509 1.26343 1.29240 1.31700 1.34217 1.42182 1.43613 1.45946 1.46247 1.51372 1.69924 1.79401 1.85838 2.17531 5.85495 5.86714 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97471 1.01019 1.08994 0.93017 1.79232 1.80280 1.79230 0.22810 0.22762 0.22814 0.79076 0.92063 0.79017 0.76248 0.97501 0.76415 0.74384 1.22401 0.97474 1.01010 1.09033 0.92991 1.80278 1.79764 1.78699 0.22724 0.22805 0.22858 0.92442 0.85463 0.72227 0.95607 0.87784 0.66535 1.13102 0.86124 1.03065 0.91076 1.27258 1.24350 1.39510 0.41598 0.40953 0.49346 1.13104 0.86124 1.03092 0.91368 1.31692 1.17802 1.40961 0.44864 0.37753 0.50130 1.13103 0.86124 1.03002 0.91458 1.39093 1.39422 1.12395 0.48828 0.49760 0.33659 1.13247 0.85925 0.96225 0.88989 1.26559 1.08906 1.03533 0.46451 0.37158 0.26789 1.15905 0.83115 0.81279 0.77917 1.00255 1.06510 1.06999 0.19220 0.30406 0.29824 1.15911 0.83112 0.82138 0.75790 0.99270 1.11278 1.02079 0.16652 0.39730 0.22058 1.17440 0.81392 0.76347 0.36029 0.93344 0.82093 0.80919 -0.12696 0.08601 0.06694 1.17424 0.81388 0.73977 0.50973 0.88428 0.88142 0.86685 -0.10019 0.03400 0.11725 1.17438 0.81411 0.76517 0.30954 0.84165 0.81072 0.92276 -0.06639 0.14729 -0.19969 1.17430 0.81397 0.74650 0.57581 0.88907 0.81443 0.93359 0.09341 0.22455 0.23177 1.17429 0.81402 0.75527 0.40563 0.87678 0.85276 0.90016 -0.10068 0.13500 -0.13411 1.17432 0.81408 0.75014 0.53414 0.93396 0.85059 0.85112 0.16841 0.11635 0.17697 1.17451 0.81392 0.78604 0.26316 0.85637 0.81168 0.82152 0.09237 0.12453 0.06140 1.17438 0.81401 0.75126 0.56234 0.93760 0.85483 0.81943 0.16401 0.08067 0.17099 1.17437 0.81408 0.75133 0.56754 0.91689 0.81008 0.89178 0.18629 0.20541 0.11777 1.17436 0.81408 0.75045 0.57199 0.92597 0.80562 0.88780 0.17010 0.21618 0.07509 1.17444 0.81410 0.75864 0.53971 0.92827 0.85015 0.81789 0.05631 0.13669 0.14851 1.17437 0.81416 0.75030 0.53569 0.90297 0.87100 0.84572 -0.00165 0.18304 0.20732 1.17441 0.81414 0.75740 0.51695 0.88948 0.79200 0.92522 -0.02310 0.19387 0.13984 1.17440 0.81411 0.76793 0.29217 0.82412 0.82126 0.92408 -0.06917 0.09149 -0.17963 1.17490 0.81367 0.81358 0.38159 0.81699 0.68601 0.77548 0.10218 0.08704 0.10599 1.17430 0.81404 0.74928 0.54957 0.92140 0.81265 0.90680 0.04586 0.14943 0.17549 1.17428 0.81409 0.74326 0.55381 0.88446 0.85040 0.91081 0.10219 0.23358 0.19782 1.17450 0.81398 0.75207 0.62702 0.83991 0.86198 0.83344 -0.02913 0.15906 -0.00501 1.17450 0.81391 0.74902 0.66993 0.93496 0.81321 0.78404 -0.03650 0.16316 -0.00674 1.17433 0.81408 0.74968 0.53014 0.92771 0.83826 0.86713 0.16919 0.18815 0.01305 0.46498 0.15506 0.51190 0.18977 0.51487 0.20965 0.51775 0.26901 0.51321 0.23481 0.51151 0.22123 0.51478 0.24731 0.49499 0.17962 0.51483 0.24746 0.51452 0.24778 0.49938 0.16015 0.51053 0.23509 0.50637 0.20802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl F F F O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.047327 -0.044803 -0.163832 -0.168905 -0.168444 -0.337831 -0.514295 -0.480188 0.298375 0.078748 0.480470 -0.497406 0.320862 -0.370081 0.194496 -0.329515 -0.435531 -0.391627 -0.224701 -0.282923 -0.180207 0.539227 0.242577 -0.298822 -0.464699 -0.027827 -0.059495 -0.271720 0.379959 0.298332 0.275487 0.213234 0.251979 0.267263 0.237910 0.325393 0.237713 0.237702 0.340467 0.254374 0.285608 0.00000 -6.11657290e-01 1.15457868e+00 2.17943876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5547 2.9346 0.5540 3.3669 -207.6760 -170.9069 -166.3856 -1.4558 -15.3993 12.7409 -26.0198 10.7493 15.2706 -1.4558 -15.3993 12.7409 149.8077 73.7349 2.6828 93.0943 42.6511 -44.2099 126.4979 19.5860 34.6395 22.7938 -22950.0165 -2538.1267 -2521.4160 -170.2494 616.5254 -326.4328 -549.9025 607.7734 -554.4052 -3960.5501 -4006.1166 -795.4322 -52.4406 222.2101 -239.6253 0 -2172.6760566 4.925E-9 1.396E-5 -19.3451208,7.9918246,11.3532961,-1.0823648,-11.4490232,9.4725339 C01 [X(C20H13Cl2F3N2O1)] -0.6116573 1.1545787 0.2179439 @ 0.000001058 0.000000568 0.000001084 0.000001712 -0.000001220 0.000006245 0.000012337 -0.000005941 0.000008268 -0.000016158 -0.000017174 0.000003775 -0.000013568 0.000000181 0.000052742 0.000012287 -0.000021984 -0.000027905 -0.000009135 0.000035713 -0.000010374 0.000005663 -0.000006915 -0.000000615 -0.000001680 -0.000012517 0.000000997 -0.000003553 -0.000008554 0.000009725 0.000028641 -0.000034333 -0.000013479 0.000014358 0.000008950 0.000002853 -0.000005757 -0.000023037 0.000008992 0.000000768 0.000027147 0.000008123 -0.000021930 0.000029648 0.000018770 0.000012216 0.000020413 -0.000000141 -0.000011142 0.000012888 0.000009068 -0.000007836 0.000013615 -0.000018941 0.000012377 -0.000010502 -0.000017788 -0.000016893 -0.000009167 -0.000007464 0.000009631 -0.000000926 0.000000813 -0.000001600 0.000002931 -0.000002114 0.000037120 0.000040901 -0.000061834 0.000000042 0.000001282 0.000006272 -0.000003127 -0.000000740 -0.000001831 -0.000002327 0.000000246 0.000009028 -0.000008977 -0.000006778 -0.000004126 0.000014398 0.000004902 0.000002831 -0.000018696 -0.000012849 0.000003683 -0.000008431 -0.000004612 -0.000000980 -0.000001330 -0.000008968 -0.000004360 0.000005864 0.000000986 0.000004059 0.000001100 0.000001249 0.000002691 -0.000009806 -0.000003581 0.000003029 -0.000003087 0.000001813 -0.000001404 -0.000007215 0.000001644 0.000004804 0.000000469 0.000000681 -0.000004386 -0.000000795 -0.000005270 0.000002937 0.000001586 -0.000005509 0.000002266 0.000002462 -0.000002871 0.000000508 -0.000001048 -0.000002310 0.000004180 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,12,28,24,25,13,27,26,11,22,10,9,15,23,2,1,3,4,5,7,8,6/E:(10,11)(13,14)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s25;s2s24;s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210407 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H13Cl2F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.1280095999997 0 1 AuxInfo=1/0/N:20,19,21,18,17,16,14,12,28,24,25,13,27,26,11,22,10,9,15,23,2,1,3,4,5,7,8,6/E:(10,11)(13,14)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s25;s2s24;s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7152.inp" -scrdir="/scratch/" chk=000210407-Freq.chk nprocshared=4 mem=3GB #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 000210407 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 35 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000043 0.150777 0.026939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.297569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2613.3175691933 322 748 322 108 108 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,12,28,24,25,13,27,26,11,22,10,9,15,23,2,1,3,4,5,7,8,6/E:(10,11)(13,14)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s25;s2s24;s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552154 0.000000 14.515961 12.675495 0.000000 14.221668 12.813471 2.265515 0.000000 12.910503 11.854250 2.271625 2.262314 0.000000 7.053344 5.047996 8.513232 8.128833 7.462729 0.000000 9.321551 7.548254 6.151783 5.531434 5.173943 2.640473 0.000000 5.193530 5.272884 9.873107 9.309818 8.376167 2.338167 4.223864 0.000000 8.914323 7.965900 6.792893 5.808665 5.442599 2.937809 1.397517 3.751013 0.000000 7.576650 7.156654 8.108159 7.186524 6.617211 2.434801 2.455100 2.452054 1.447483 0.000000 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1.412754 5.423437 7.031756 7.750518 2.451092 0.000000 9.872061 9.993851 7.572098 5.983031 5.914949 5.139798 3.752783 5.105040 2.466013 2.842720 4.478105 4.442694 5.689753 1.402990 4.333930 2.429858 5.773666 6.755919 0.000000 8.720852 9.383493 8.761184 7.313248 7.006545 4.886638 4.263665 4.277341 2.867435 2.473352 5.290259 5.465953 6.804745 2.452507 3.837542 1.404147 6.552409 7.825602 1.417993 0.000000 12.445106 9.462570 4.205563 4.574419 4.797823 5.644973 3.726185 7.677234 4.968928 6.180696 2.462499 2.826356 2.427472 5.382932 6.375281 7.428064 1.406984 1.412836 6.777846 7.700959 0.000000 4.107148 4.095627 10.877948 10.503765 9.473514 2.954917 5.295973 1.419138 5.048032 3.825003 6.555962 7.461846 8.731371 6.271376 2.538530 4.270004 7.155825 9.199735 6.521998 5.661339 8.466711 0.000000 13.476393 11.895302 1.412863 1.428798 1.419331 7.458262 4.996585 8.711293 5.491855 6.821817 3.812417 2.503266 1.501894 5.117971 7.585316 7.628312 4.306459 2.524259 6.160050 7.360645 3.809260 9.800040 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5.318196 7.860466 4.273390 7.823675 6.663924 9.002782 9.980295 11.137780 9.100312 5.296215 7.080019 9.345362 11.427419 9.374472 8.461827 10.567942 2.855980 12.257015 2.481266 2.467899 1.408383 1.408915 0.000000 8.710564 6.554488 6.897401 6.471707 6.027435 1.770523 1.039138 3.744820 2.038254 2.540151 2.107711 3.363743 4.523097 3.339363 2.396886 3.944284 2.630323 4.804780 4.488946 4.744092 4.013384 4.628351 5.839420 4.591680 5.977048 7.019853 5.917422 7.041799 0.000000 11.015069 9.909229 4.028490 3.207832 2.541599 5.164579 2.766077 6.140182 2.915373 4.172815 2.189314 1.092861 2.169968 2.665750 5.052601 4.955364 3.445747 3.446293 3.780455 4.814593 3.917228 7.328326 2.692079 7.730093 8.373927 9.597833 9.057016 9.948015 3.718958 0.000000 10.972779 10.079465 5.677891 4.132282 4.410656 5.035203 2.721908 5.871895 2.183603 3.462116 2.806757 2.581829 3.691326 1.092461 4.722859 3.904561 4.030752 4.693024 2.159002 3.434986 4.819393 7.208999 4.291105 7.725868 8.254009 9.567348 9.127101 10.002070 3.712281 2.206042 0.000000 6.669953 7.690073 10.017987 8.900632 8.302352 3.992221 4.633651 2.594726 3.469403 2.187905 5.953779 6.486475 7.897646 3.908619 2.761942 1.097125 7.042256 8.749449 3.415343 2.151275 8.355983 3.815012 8.680164 4.963887 4.260524 5.624747 6.155037 6.484883 4.652640 5.994637 4.998212 0.000000 10.803949 7.610476 6.118368 6.070463 6.099401 3.845850 2.631594 6.083883 3.970332 4.872322 2.180157 3.438429 3.900924 4.816187 4.772445 6.209825 1.095934 3.443020 6.160954 6.772222 2.174820 6.760282 5.402310 6.359643 8.160584 9.037926 7.499838 8.790811 2.428871 4.352145 4.639449 6.989443 0.000000 14.117175 11.430030 2.466248 3.509858 3.980806 7.552512 5.359563 9.368649 6.379338 7.709879 3.951350 3.454402 2.181490 6.427041 8.113225 8.818885 3.445515 1.093093 7.725441 8.843964 2.187246 10.242923 2.742052 10.087823 11.504670 12.487866 11.234988 12.406632 5.878387 4.343027 5.630734 9.826522 4.351156 0.000000 10.832964 11.086859 7.640635 5.827401 5.994737 6.212306 4.631640 6.175482 3.450576 3.937974 5.145559 4.890924 5.984355 2.160406 5.429179 3.425253 6.423167 7.109447 1.095376 2.182716 7.288039 7.592501 6.238869 8.461943 8.320317 9.715040 9.831169 10.440680 5.448532 4.171250 2.471894 4.320219 6.901096 7.998944 0.000000 5.125471 6.134132 10.084676 9.392895 8.411928 3.217367 4.665692 1.021703 3.921611 2.540993 5.981142 6.623670 7.994921 4.845117 2.059822 2.488187 6.934146 8.736745 4.792722 3.789561 8.247351 2.072099 8.870682 3.375812 2.519725 3.918161 4.494846 4.765160 4.383597 6.233869 5.883300 1.991241 6.794188 9.805718 5.806047 0.000000 8.899714 10.087085 9.639132 8.088763 7.812069 5.831965 5.356817 4.926799 3.961077 3.462200 6.367665 6.475466 7.782475 3.443950 4.712937 2.173959 7.633589 8.845607 2.188299 1.093884 8.765214 6.239154 8.233483 7.356088 6.645260 8.020608 8.599245 8.941552 5.815584 5.761846 4.336512 2.476706 7.849516 9.844015 2.523463 4.284918 0.000000 13.015463 9.608252 4.855329 5.429129 5.753337 6.221851 4.593528 8.380432 5.891725 7.033871 3.449840 3.920936 3.422861 6.375186 7.090304 8.320226 2.167146 2.174294 7.769408 8.657337 1.094630 9.055817 4.694746 8.623581 10.424082 11.269551 9.678266 10.973319 4.710438 5.011556 5.825827 9.206786 2.497222 2.519275 8.289895 9.029409 9.725850 0.000000 5.726385 2.922641 10.294507 10.149452 9.305206 2.153691 4.743270 2.752915 5.050533 4.265213 5.814973 6.976611 8.080893 6.451583 2.792406 5.225300 5.992669 8.223224 7.094616 6.580062 7.249163 2.181017 9.354992 1.089643 3.451684 3.906060 2.186964 3.469114 3.794600 7.168591 7.181384 5.117405 5.358190 9.216051 8.185950 3.755171 7.375791 7.627924 0.000000 2.895489 5.709966 12.082569 11.558347 10.381230 4.881898 6.804492 2.646346 6.195076 4.823378 8.085536 8.751122 10.076803 7.133069 4.039174 4.646782 8.918215 10.762600 6.984676 5.843331 10.213901 2.197467 10.939129 3.462917 1.094980 2.169036 3.889969 3.450788 6.363504 8.369265 8.171361 3.849401 8.672244 11.809089 7.940075 2.296205 6.079001 10.916668 4.365060 0.000000 2.933768 2.920739 14.138492 14.112159 12.914029 6.328236 8.886320 5.364916 8.897286 7.752063 9.993739 10.985034 12.107422 10.185131 6.372544 8.163008 10.266812 12.345114 10.465409 9.541563 11.455146 3.947612 13.236846 3.469336 3.458897 2.189649 2.190714 1.091639 8.039554 10.979317 11.077404 7.542477 9.675168 13.300397 11.530594 5.836343 9.998135 11.804063 4.371178 4.352226 0.000000 C20H13Cl2F3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,12,28,24,25,13,27,26,11,22,10,9,15,23,2,1,3,4,5,7,8,6/E:(10,11)(13,14)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s25;s2s24;s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604713 0.0526857 0.0475997 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= 20503 NPrTT= 104821 LenC2= 15192 LenP2D= 46214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.94D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 289 289 289 289 289 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2172.21047907304 -2172.16270713175 0.047771941287 -2172.53245119994 -0.369744068192 -2172.45351298277 0.078938217179 -2172.66224376621 -0.208730783447 -2172.67353542656 -0.011291660350 -2172.67527899077 -0.001743564203 -2172.67592344748 -0.000644456713 -2172.67597317639 -0.000049728915 -2172.67608289183 -0.000109715436 -2172.67609225920 -0.000009367373 -2172.67608693899 0.000005320210 -2172.67609410368 -0.000007164687 -2172.67609437536 -0.000000271679 -2172.67609438310 -0.000000007738 -2172.67609438347 -0.000000000372 -2172.67609438339 0.000000000075 -2172.67609438344 -0.000000000051 -2172.67609438 18 2.164181236660e+03 -1.034307885280e+04 3.392903952561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334072 IEndB= 334072 NGot= 402653184 MDV= 402439759 LenX= 402439759 LenY= 402335634 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.06D+03 2.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.80D+02 2.48D+00. 123 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.08D+00 1.19D-01. 123 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.17D-03 2.88D-03. 114 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 2.92D-07 3.91D-05. 25 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 2.96D-11 5.97D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 6.47D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 634 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.124 -21.923 318.410 -19.832 19.669 137.821 708.940 -55.221 665.649 -33.713 69.750 237.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7641S 2017-11-10T23:27:38.000+01:00 -100.72043 -100.71488 -24.30635 -24.30355 -24.29785 -18.77210 -14.07396 -14.04016 -10.15266 -10.04000 -9.99265 -9.99205 -9.98869 -9.98349 -9.97677 -9.95224 -9.94702 -9.94345 -9.94046 -9.94031 -9.93424 -9.93348 -9.93178 -9.93163 -9.93065 -9.93044 -9.92666 -9.92600 -9.19942 -9.19387 -7.02535 -7.01980 -7.01136 -7.01101 -7.00588 -7.00540 -1.18690 -1.11383 -1.10516 -0.98371 -0.89884 -0.89041 -0.83698 -0.81205 -0.80374 -0.79419 -0.76595 -0.73451 -0.72490 -0.71080 -0.69866 -0.68916 -0.68142 -0.64371 -0.62768 -0.59698 -0.59129 -0.58187 -0.57243 -0.55697 -0.54413 -0.52428 -0.51991 -0.51336 -0.51131 -0.49548 -0.48215 -0.47428 -0.46352 -0.46022 -0.44909 -0.43664 -0.42789 -0.42567 -0.41754 -0.41537 -0.40820 -0.40733 -0.40370 -0.38903 -0.38859 -0.38580 -0.38074 -0.37208 -0.36803 -0.36340 -0.36123 -0.35859 -0.35469 -0.35104 -0.34712 -0.34596 -0.34216 -0.33317 -0.32965 -0.32580 -0.31812 -0.30719 -0.28776 -0.27875 -0.27023 -0.25866 -0.25651 -0.25384 -0.24163 -0.23698 -0.22735 -0.19411 -0.10532 -0.07937 -0.07009 -0.06736 -0.05940 -0.04837 -0.03570 -0.01276 -0.00689 0.02979 0.03197 0.04231 0.04259 0.06748 0.07369 0.08469 0.08956 0.09811 0.10313 0.10349 0.11425 0.11821 0.12482 0.13136 0.13759 0.13905 0.14925 0.15024 0.15248 0.15804 0.16422 0.17630 0.17972 0.19181 0.19807 0.20220 0.20981 0.21058 0.22121 0.22996 0.23522 0.24375 0.24820 0.25138 0.25704 0.26228 0.26581 0.26994 0.27397 0.27768 0.28247 0.28842 0.29443 0.30163 0.30201 0.30982 0.31301 0.31707 0.32282 0.32956 0.33183 0.33829 0.33977 0.34422 0.34946 0.35126 0.35587 0.35954 0.36609 0.36922 0.37317 0.37895 0.38135 0.38251 0.38532 0.38994 0.39132 0.39405 0.39717 0.40220 0.40784 0.41373 0.41425 0.42280 0.43229 0.43835 0.44943 0.45148 0.45761 0.45956 0.46653 0.49110 0.49597 0.50019 0.50387 0.51421 0.51997 0.52471 0.53879 0.56527 0.57631 0.58630 0.58806 0.59722 0.59928 0.60810 0.61281 0.62073 0.62764 0.62980 0.63495 0.64416 0.65091 0.66918 0.67528 0.68406 0.69013 0.69797 0.69873 0.71436 0.72989 0.74894 0.76028 0.77210 0.78142 0.79734 0.79956 0.83419 0.84234 0.86163 0.87139 0.87459 0.88638 0.89190 0.90791 0.91426 0.91718 0.93380 0.94112 0.94475 0.95857 0.96612 0.97311 0.98402 0.99025 1.00099 1.00753 1.01460 1.02711 1.04303 1.04994 1.07929 1.09697 1.10900 1.11442 1.12373 1.13417 1.14305 1.16070 1.16974 1.18405 1.19184 1.20773 1.23310 1.25512 1.26345 1.29237 1.31699 1.34219 1.42181 1.43613 1.45948 1.46248 1.51376 1.69922 1.79403 1.85842 2.17531 5.85494 5.86715 5.88467 5.89274 5.90157 5.90646 8.76114 8.84742 22.21742 22.24427 22.30827 22.40501 22.48687 22.49645 22.52488 22.53270 22.54226 22.55278 22.58661 22.62668 22.62881 22.65020 22.66074 22.67358 22.68482 22.74718 22.75824 22.76038 31.47793 31.53953 41.53563 52.90768 52.93496 53.05893 217.65598 217.75898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl F F F O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.047277 -0.044760 -0.163860 -0.168929 -0.168445 -0.337734 -0.514206 -0.480035 0.298341 0.078870 0.480304 -0.497324 0.320642 -0.370090 0.194180 -0.329535 -0.435446 -0.391547 -0.224708 -0.282880 -0.180178 0.539268 0.242711 -0.299091 -0.464553 -0.027898 -0.059682 -0.271539 0.379962 0.298288 0.275509 0.213249 0.251931 0.267281 0.237922 0.325364 0.237692 0.237690 0.340552 0.254388 0.285573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl F F F O N N C C C C C C C C C C C C C C C C C C C C -0.047277 -0.044760 -0.163860 -0.168929 -0.168445 -0.337734 -0.134244 -0.154672 0.298341 0.078870 0.480304 -0.199036 0.320642 -0.094581 0.194180 -0.116286 -0.183515 -0.124266 0.013214 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