Gaussian 09 GINC-KIMIK2029 CBGUSER 000244466 EM64L-G09RevD.01 24-Jan-2018 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 294.4968999999998 0 1 AuxInfo=1/0/N:17,15,13,11,10,8,6,7,9,12,14,16,18,1,2,3,5,4/E:(14,15,16)/CRV:1.3,2.3,12.3,17.1/rA:39ClClClOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s9;s11;s4s12;s13;s4s5;s15;s1s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23907.inp" -scrdir="/scratch/" chk=000244466.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 000244466 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 14 16 16 7 8 19 20 9 21 22 10 23 24 12 25 26 11 27 28 13 29 30 14 31 32 15 33 34 35 36 17 37 18 38 39 1.7447 1.7492 1.7499 1.4736 1.356 1.1997 1.5348 1.5345 1.1078 1.1071 1.5338 1.107 1.1075 1.5347 1.1073 1.107 1.5333 1.1111 1.1073 1.5343 1.1071 1.1074 1.5358 1.1077 1.1071 1.5218 1.1119 1.1089 1.5005 1.111 1.109 1.1064 1.1034 1.3316 1.0919 1.5411 1.0798 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 12 12 25 8 8 8 11 11 27 10 10 10 13 13 29 9 9 9 14 14 31 11 11 11 15 15 33 4 4 4 12 12 35 13 13 17 4 4 5 15 15 38 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 16 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 17 37 37 5 18 18 38 39 39 2 3 16 3 16 16 118.2592 111.4173 109.8312 109.9511 109.8802 109.9008 105.7028 111.2321 109.8687 109.746 110.0636 109.9362 105.8539 111.3758 109.8765 109.9173 109.8248 109.8875 105.8087 111.4143 110.0129 109.943 109.8994 110.0246 105.3746 111.3814 109.901 109.8303 109.9216 109.8944 105.7594 111.401 109.9835 109.9235 109.5335 109.9906 105.8588 112.6819 110.1018 109.9079 109.0665 109.5834 105.2273 111.636 110.066 109.7636 108.794 111.0514 105.3358 109.0524 99.963 108.933 113.1836 114.0089 110.7028 123.695 114.8565 121.4436 126.7183 106.7994 126.4789 123.2115 123.9488 112.8397 109.5219 109.4994 109.5624 109.3457 109.5485 109.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 33 33 34 34 13 13 37 37 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 14 14 14 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 12 35 36 5 18 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 14 31 32 14 31 32 14 31 32 13 29 30 13 29 30 13 29 30 15 33 34 15 33 34 15 33 34 4 35 36 4 35 36 4 35 36 17 37 17 37 17 37 38 39 38 39 1 2 3 1 2 3 86.6854 -154.398 -38.3121 2.7541 -177.8861 179.9536 -57.923 58.0752 57.9641 -179.9125 -63.9143 -57.948 64.1753 -179.8265 -179.8438 -57.9211 58.126 -57.8827 64.0401 -179.9129 58.0288 179.9515 -64.0014 179.9838 -57.8791 57.7361 57.9734 -179.8894 -64.2742 -58.2484 63.8888 179.5039 -179.9143 -57.8483 58.1028 58.133 -179.801 -63.8499 -57.8668 64.1991 -179.8497 175.3654 53.3618 -62.1061 53.1626 -68.841 175.6912 -62.434 175.5624 60.0945 -179.9225 -58.2781 57.8955 58.0235 179.6679 -64.1585 -57.9767 63.6676 179.8412 179.9089 -59.169 56.3263 58.0036 178.9257 -65.579 -57.9477 62.9744 178.4697 -96.9952 152.6997 24.9833 25.5911 -84.7139 147.5697 140.2942 29.9891 -97.7272 -137.2263 43.5722 101.1134 -78.0882 -14.3754 166.423 -178.9897 1.0595 0.1611 -179.7896 -179.4007 -59.235 60.5839 -0.039 120.1268 -120.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 63273 LenC2= 9785 LenP2D= 29231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.29D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00263 0.00296 0.00304 0.00308 0.00313 0.00317 0.00364 0.00411 0.00582 0.00692 0.01684 0.02620 0.02987 0.02994 0.03407 0.03423 0.03424 0.03443 0.03461 0.03498 0.03916 0.04078 0.04766 0.04771 0.04776 0.04777 0.04787 0.04794 0.04819 0.04995 0.05445 0.05670 0.05796 0.08310 0.08346 0.08372 0.08401 0.08427 0.08442 0.08637 0.09400 0.11228 0.11327 0.11577 0.12135 0.12205 0.12235 0.12258 0.12279 0.12305 0.12355 0.12859 0.13277 0.14967 0.15975 0.16002 0.17968 0.21794 0.21839 0.21906 0.21908 0.21910 0.21952 0.21997 0.22358 0.22559 0.23120 0.24710 0.25143 0.25191 0.26118 0.28063 0.28390 0.28902 0.28977 0.28995 0.29007 0.29036 0.29238 0.29935 0.30403 0.30693 0.31358 0.31564 0.32412 0.32498 0.32698 0.32718 0.32738 0.32828 0.32851 0.32852 0.32883 0.32890 0.32903 0.32909 0.32915 0.32916 0.32925 0.32982 0.33003 0.33327 0.33503 0.34611 0.35870 0.36041 0.36574 0.55151 0.59324 1.01818 RFO step: Lambda=-6.02912337D-08. 1 2 0.00089413 0.00000039 0.00000026 0.00000006 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 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 3.47744 3.52024 3.53155 2.84601 2.59198 2.35225 2.91994 2.91987 2.09750 2.09761 2.91949 2.09829 2.09804 2.92017 2.09785 2.09809 2.91952 2.09412 2.09547 2.91941 2.09830 2.09771 2.93390 2.09464 2.09763 2.89535 2.09226 2.09782 2.86126 2.10004 2.09308 2.08245 2.08711 2.56463 2.08335 2.94066 2.07120 2.07403 2.05093 1.97894 1.90540 1.90750 1.90646 1.90785 1.85349 1.97047 1.90844 1.90628 1.91065 1.90890 1.85556 1.97471 1.90774 1.90869 1.90674 1.90759 1.85451 1.96645 1.89979 1.91285 1.91024 1.91224 1.85915 1.97734 1.90780 1.90668 1.90750 1.90669 1.85376 1.96914 1.91542 1.90979 1.90274 1.90660 1.85673 1.99224 1.91965 1.91520 1.90681 1.86324 1.86152 1.96927 1.88917 1.91393 1.90900 1.91679 1.86242 1.91489 1.80887 1.88811 1.95684 1.95804 1.93004 2.19035 2.01768 2.07513 2.21222 1.90626 2.16471 2.12534 2.11973 2.03811 1.90705 1.90538 1.92790 1.90895 1.91298 1.90146 1.85553 -2.33494 -0.28561 0.04294 -3.10303 3.13884 -1.01279 1.01108 1.00910 3.14065 -1.11866 -1.01128 1.12027 -3.13904 -3.13257 -1.00366 1.01992 -1.00342 1.12549 -3.13412 1.01775 -3.13652 -1.11294 -3.11029 -0.98809 1.03889 1.04259 -3.11840 -1.09143 -0.98400 1.13820 -3.11801 3.13416 -1.01730 1.00428 1.00468 3.13641 -1.12520 -1.01772 1.11401 3.13559 -3.07300 1.05994 -0.98268 1.09393 -1.05632 -3.09894 -0.93864 -3.08889 1.15168 3.14104 -1.01662 1.01461 1.00914 3.13467 -1.11729 -1.01228 1.11325 -3.13871 -3.11027 -0.99520 1.03032 1.04025 -3.12787 -1.10235 -0.98203 1.13304 -3.12463 -1.13676 -3.13667 0.96237 1.02043 -0.97948 3.11956 3.02714 1.02723 -1.15691 -2.13302 1.00025 2.04640 -1.10352 0.00798 3.14125 3.13676 -0.00543 0.00374 -3.13845 -3.12992 -1.02772 1.06045 0.00744 2.10964 -2.08537 -0.00003 0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00007 -0.00007 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00004 -0.00001 -0.00002 -0.00027 0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00003 0.00000 0.00001 0.00000 0.00007 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00007 -0.00009 0.00001 0.00006 0.00012 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00000 0.00012 -0.00002 0.00003 -0.00020 0.00009 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00002 -0.00020 0.00012 -0.00008 -0.00001 0.00015 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00004 0.00001 0.00000 0.00004 -0.00004 -0.00009 0.00005 0.00003 -0.00005 0.00030 -0.00024 -0.00134 -0.00138 -0.00136 0.00049 -0.00001 0.00026 0.00028 0.00029 0.00029 0.00031 0.00032 0.00026 0.00029 0.00029 0.00027 0.00025 0.00025 0.00025 0.00023 0.00023 0.00025 0.00023 0.00023 0.00004 0.00000 -0.00007 0.00001 -0.00003 -0.00009 0.00003 -0.00001 -0.00007 0.00002 0.00003 0.00006 0.00004 0.00004 0.00007 0.00003 0.00003 0.00006 -0.00014 0.00006 0.00009 -0.00001 0.00018 0.00021 -0.00009 0.00010 0.00013 0.00038 0.00032 0.00031 0.00037 0.00030 0.00030 0.00036 0.00029 0.00029 0.00011 0.00015 0.00011 0.00014 0.00019 0.00015 0.00016 0.00020 0.00016 0.00034 0.00032 0.00020 0.00024 0.00022 0.00011 0.00015 0.00014 0.00002 0.00062 0.00058 0.00059 0.00056 0.00058 0.00055 -0.00006 -0.00005 -0.00002 -0.00001 0.00011 0.00021 0.00018 -0.00038 -0.00028 -0.00031 3.47739 3.52033 3.53137 2.84611 2.59201 2.35224 2.91992 2.91988 2.09749 2.09761 2.91953 2.09829 2.09804 2.92016 2.09785 2.09809 2.91943 2.09416 2.09545 2.91943 2.09830 2.09770 2.93393 2.09465 2.09762 2.89523 2.09228 2.09783 2.86124 2.10005 2.09308 2.08247 2.08708 2.56461 2.08333 2.94039 2.07120 2.07401 2.05091 1.97889 1.90541 1.90753 1.90646 1.90786 1.85350 1.97054 1.90843 1.90627 1.91064 1.90884 1.85557 1.97473 1.90773 1.90868 1.90672 1.90760 1.85453 1.96637 1.89970 1.91286 1.91029 1.91235 1.85913 1.97732 1.90782 1.90668 1.90750 1.90668 1.85378 1.96915 1.91542 1.90980 1.90268 1.90664 1.85673 1.99237 1.91963 1.91524 1.90660 1.86333 1.86149 1.96927 1.88918 1.91389 1.90903 1.91681 1.86241 1.91470 1.80899 1.88803 1.95683 1.95819 1.93004 2.19035 2.01763 2.07517 2.21217 1.90629 2.16471 2.12534 2.11978 2.03807 1.90696 1.90542 1.92793 1.90890 1.91328 1.90122 1.85418 -2.33633 -0.28697 0.04343 -3.10305 3.13910 -1.01251 1.01137 1.00938 3.14097 -1.11834 -1.01103 1.12056 -3.13875 -3.13230 -1.00341 1.02017 -1.00318 1.12572 -3.13389 1.01800 -3.13629 -1.11271 -3.11025 -0.98810 1.03882 1.04260 -3.11843 -1.09152 -0.98397 1.13819 -3.11809 3.13418 -1.01728 1.00433 1.00472 3.13645 -1.12512 -1.01769 1.11404 3.13565 -3.07313 1.06000 -0.98260 1.09392 -1.05614 -3.09873 -0.93873 -3.08879 1.15181 3.14142 -1.01630 1.01492 1.00951 3.13498 -1.11699 -1.01192 1.11354 -3.13842 -3.11016 -0.99505 1.03044 1.04039 -3.12768 -1.10220 -0.98188 1.13323 -3.12447 -1.13642 -3.13635 0.96258 1.02067 -0.97926 3.11967 3.02729 1.02736 -1.15689 -2.13240 1.00084 2.04699 -1.10296 0.00856 -3.14139 3.13671 -0.00548 0.00372 -3.13846 -3.12981 -1.02751 1.06063 0.00706 2.10936 -2.08568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.005412 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.927769e-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 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 14 16 16 7 8 19 20 9 21 22 10 23 24 12 25 26 11 27 28 13 29 30 14 31 32 15 33 34 35 36 17 37 18 38 39 1.8402 1.8628 1.8688 1.506 1.3716 1.2448 1.5452 1.5451 1.1099 1.11 1.5449 1.1104 1.1102 1.5453 1.1101 1.1103 1.5449 1.1082 1.1089 1.5449 1.1104 1.1101 1.5526 1.1084 1.11 1.5322 1.1072 1.1101 1.5141 1.1113 1.1076 1.102 1.1045 1.3571 1.1025 1.5561 1.096 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 12 12 25 8 8 8 11 11 27 10 10 10 13 13 29 9 9 9 14 14 31 11 11 11 15 15 33 4 4 4 12 12 35 13 13 17 4 4 5 15 15 38 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 16 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 17 37 37 5 18 18 38 39 39 2 3 16 3 16 16 117.5098 113.3848 109.1713 109.2917 109.2323 109.312 106.1974 112.8997 109.3456 109.2218 109.4722 109.3717 106.3157 113.1425 109.3054 109.36 109.2481 109.2967 106.2558 112.669 108.85 109.5983 109.4485 109.5632 106.5214 113.2934 109.3086 109.2445 109.2916 109.2455 106.2127 112.8234 109.7456 109.4231 109.0191 109.2399 106.383 114.1472 109.9878 109.733 109.2519 106.756 106.657 112.8309 108.2416 109.6601 109.3774 109.8239 106.709 109.7154 103.6407 108.1805 112.1186 112.1876 110.5832 125.4976 115.6043 118.8964 126.7506 109.2204 124.0285 121.7732 121.4519 116.775 109.2659 109.1701 110.4606 109.3747 109.6057 108.9456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 16 16 16 14 14 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 11 11 33 33 34 34 13 13 37 37 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 14 14 14 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 12 35 36 5 18 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 14 31 32 14 31 32 14 31 32 13 29 30 13 29 30 13 29 30 15 33 34 15 33 34 15 33 34 4 35 36 4 35 36 4 35 36 17 37 17 37 17 37 38 39 38 39 1 2 3 1 2 106.3138 -133.7824 -16.3644 2.4602 -177.7908 179.8422 -58.0287 57.9305 57.8171 179.9462 -64.0946 -57.9423 64.1868 -179.854 -179.4831 -57.5052 58.4371 -57.492 64.4859 -179.5718 58.3127 -179.7094 -63.767 -178.2063 -56.6135 59.5238 59.7358 -178.6714 -62.5341 -56.379 65.2138 -178.6489 179.5739 -58.2871 57.5408 57.5639 179.703 -64.4691 -58.311 63.8281 179.656 -176.0698 60.7301 -56.3036 62.6775 -60.5225 -177.5562 -53.7801 -176.9802 65.9861 179.9683 -58.2479 58.1327 57.8197 179.6035 -64.0158 -57.9992 63.7846 -179.8348 -178.2053 -57.0206 59.0332 59.6017 -179.2136 -63.1598 -56.2664 64.9183 -179.0279 -65.1315 -179.7181 55.1399 58.4664 -56.1202 178.7378 173.4424 58.8558 -66.2862 -122.2129 57.3104 117.2498 -63.2269 0.4571 -180.0196 179.7234 -0.3112 0.2144 -179.8202 -179.331 -58.884 60.7595 0.4264 120.8734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.4968999999998 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1.544945 6.497333 7.734995 0.000000 11.336542 12.709999 9.986452 10.545682 10.338574 5.159409 6.510073 3.966348 7.734557 2.580278 1.552555 9.063749 0.000000 5.255739 4.446701 4.414207 1.506045 2.832762 5.157641 3.952316 6.500795 2.582831 7.736794 9.066399 1.532153 10.317048 0.000000 12.817479 14.102810 11.352778 11.892587 11.789515 6.476217 7.718337 5.135752 9.038377 3.930768 2.554840 10.289572 1.514114 11.609864 0.000000 2.794603 2.799470 2.793272 1.371619 1.244756 5.616392 4.955536 7.123615 3.465128 8.018653 9.494479 3.406295 10.501392 2.461264 11.922693 0.000000 13.568412 14.871356 12.016536 12.813355 12.763269 7.513522 8.758116 6.196290 10.064539 4.983129 3.659302 11.314052 2.553582 12.633002 1.357143 12.831747 0.000000 1.840183 1.862828 1.868814 2.389183 2.477675 6.421819 5.925176 7.873521 4.580704 8.639833 10.099997 4.617103 11.010300 3.810511 12.438016 1.556131 13.223596 0.000000 6.516123 7.502844 4.993295 5.302909 5.333853 1.109948 2.178520 2.179279 2.799892 2.803117 4.244121 4.229853 5.268463 5.285726 6.651285 5.296105 7.553417 5.860983 0.000000 7.092371 8.200204 6.130002 5.682575 5.316517 1.110006 2.180124 2.180355 2.802794 2.810831 4.254175 4.251257 5.279951 5.272018 6.651834 5.625341 7.768746 6.545057 1.775233 0.000000 7.851136 8.016247 6.368484 5.082170 5.612355 2.181090 1.110366 2.813800 2.182520 4.257248 5.289633 2.815412 6.699334 4.224827 7.805072 5.623387 8.930557 6.750284 3.095230 2.537013 0.000000 7.333994 7.302166 5.282625 4.655827 5.629538 2.179387 1.110234 2.811030 2.181120 4.249225 5.278841 2.787292 6.687088 4.245236 7.801646 5.294968 8.740646 6.089414 2.532639 3.095134 1.777125 0.000000 8.906129 9.435693 6.945202 7.000985 7.518461 2.180367 2.808982 1.110136 4.248620 2.179760 2.806761 5.262638 4.254319 6.681248 5.262721 7.364775 6.174933 8.000066 2.537381 3.095966 3.132721 2.580144 0.000000 9.336710 10.003295 7.805126 7.298319 7.508730 2.181167 2.817174 1.110260 4.256010 2.180482 2.813422 5.287655 4.258691 6.677199 5.254690 7.608568 6.428208 8.516787 3.095790 2.534598 2.591969 3.142377 1.776266 0.000000 4.863252 5.245640 3.373832 2.762544 3.215259 2.784619 2.172809 4.230274 1.108160 5.247125 6.657419 2.180586 7.783856 2.856666 9.141817 2.937872 10.072180 3.772983 2.549959 3.102965 3.091583 2.536592 4.429044 4.772762 0.000000 5.619475 6.185630 4.903215 3.408585 3.182237 2.819568 2.183036 4.260183 1.108874 5.289908 6.698364 2.182599 7.831351 2.790522 9.178966 3.484784 10.271623 4.761689 3.145116 2.590856 2.531564 3.098019 4.792919 4.452780 1.776654 0.000000 9.075101 10.465133 8.027063 8.141624 7.729767 2.810764 4.255412 2.180722 5.276309 1.110375 2.180153 6.687463 2.805104 7.818619 4.206432 8.029688 5.353259 8.736258 3.129287 2.585350 4.453893 4.787467 3.095852 2.534343 5.427116 5.176204 0.000000 8.621361 9.915279 7.185221 7.868232 7.729709 2.803777 4.244970 2.179658 5.263316 1.110062 2.179322 6.661634 2.805674 7.814922 4.224882 7.789993 5.054846 8.224064 2.569509 3.130276 4.785269 4.435114 2.536793 3.095542 5.119390 5.463823 1.775797 0.000000 10.861300 11.744362 9.038241 9.471153 9.731348 4.257775 5.289292 2.819138 6.690117 2.184574 1.108436 7.816047 2.181900 9.204230 2.796776 9.682136 3.616697 10.203387 4.444073 4.794427 5.475510 5.168807 2.588798 3.146937 6.791818 7.056035 3.098416 2.538344 0.000000 11.220776 12.206960 9.716390 9.693584 9.726237 4.256721 5.291148 2.813812 6.694181 2.181590 1.110017 7.831475 2.185943 9.201000 2.774989 9.870672 4.029240 10.615701 4.784905 4.452622 5.181383 5.467626 3.132738 2.589499 7.021093 6.829834 2.536770 3.096201 1.776189 0.000000 6.377662 5.485537 4.480522 2.708850 4.454515 4.255373 2.830005 5.296058 2.186796 6.690540 7.833861 1.107176 9.207309 2.166100 10.372619 3.835811 11.317731 4.769182 4.420519 4.796179 3.185664 2.590457 5.169723 5.502994 2.521793 3.100212 7.051538 6.789394 7.757585 7.981415 0.000000 7.035711 6.451845 5.759567 3.421285 4.499195 4.247694 2.792392 5.271822 2.185718 6.685810 7.820074 1.110119 9.206069 2.135549 10.356824 4.333346 11.447612 5.643519 4.771191 4.463511 2.578493 3.085706 5.429062 5.169717 3.099004 2.558115 6.829765 7.023023 7.935966 7.758547 1.778434 0.000000 11.261050 12.810743 10.189921 10.622311 10.186768 5.250658 6.663725 4.229292 7.786867 2.784552 2.173834 9.171863 1.111294 10.348599 2.155011 10.479754 3.242556 11.056889 5.420976 5.134331 6.798966 7.014859 4.766637 4.427060 7.876886 7.725165 2.549035 3.106292 3.088524 2.531829 9.444576 9.282670 0.000000 10.942774 12.408454 9.582296 10.456843 10.231535 5.287318 6.695271 4.263035 7.819371 2.821337 2.189596 9.192728 1.107611 10.387401 2.157966 10.341386 2.678543 10.700423 5.160847 5.470717 7.055932 6.814810 4.453755 4.799724 7.710658 7.963088 3.143991 2.591363 2.535112 3.101742 9.288446 9.463632 1.780326 0.000000 5.927034 4.578986 5.046738 2.065271 3.669896 6.090333 4.765605 7.347075 3.543967 8.658955 9.927462 2.198483 11.234486 1.101987 12.481050 3.191731 13.502914 4.382357 6.261694 6.261839 4.914582 4.918264 7.444692 7.452625 3.858756 3.814465 8.785650 8.772317 10.007964 10.013066 2.508199 2.487868 11.302679 11.332949 0.000000 5.173413 4.807107 4.933322 2.127431 2.369623 5.301896 4.261990 6.702936 2.836903 7.842689 9.220851 2.201225 10.403192 1.104454 11.732262 2.510503 12.810531 4.038521 5.493516 5.181910 4.434296 4.797628 7.053995 6.819895 3.198977 2.591271 7.767194 7.965850 9.486306 9.313915 3.103516 2.539894 10.316218 10.509089 1.813829 0.000000 13.382647 14.583345 11.931121 12.215425 12.134441 6.746052 7.888410 5.340832 9.262069 4.306181 2.867527 10.446277 2.225019 11.800666 1.102461 12.307100 2.122090 12.937562 7.088287 6.871328 7.819000 8.007874 5.516795 5.227102 9.491804 9.365004 4.492908 4.835313 3.181105 2.637634 10.563339 10.396023 2.591252 3.121661 12.633574 11.894276 0.000000 14.644497 15.890968 13.039011 13.789011 13.792232 8.467436 9.653120 7.089645 11.006795 5.956701 4.546259 12.210255 3.549723 13.564607 2.146997 13.852122 1.096030 14.263721 8.560705 8.734706 9.759663 9.601201 7.021469 7.224845 11.057046 11.227640 6.324157 6.099671 4.433464 4.743632 12.189539 12.292577 4.164192 3.771527 14.405990 13.755988 2.467234 0.000000 13.206127 14.578528 11.653718 12.704442 12.638349 7.578772 8.869971 6.375954 10.098137 5.106206 3.985398 11.384249 2.824617 12.653673 2.144948 12.664357 1.097530 12.931981 7.456922 7.873439 9.173897 8.815406 6.304380 6.783433 9.985001 10.338354 5.527388 4.935468 3.862366 4.600255 11.352995 11.622036 3.551759 2.490956 13.547519 12.857915 3.111235 1.868063 0.000000 0.5343510 0.0733434 0.0685734 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 63273 LenC2= 9777 LenP2D= 29083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.29D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2036.95770133440 -2029.54204248403 7.415658850369 -2036.80595360941 -7.263911125380 -2037.33017169896 -0.524218089557 -2037.29813089404 0.032040804925 -2037.40442643273 -0.106295538693 -2037.41093165557 -0.006505222839 -2037.41173577563 -0.000804120058 -2037.41179220193 -0.000056426297 -2037.41180250845 -0.000010306521 -2037.41179923929 0.000003269161 -2037.41179944880 -0.000000209509 -2037.41179929931 0.000000149485 -2037.41179971564 -0.000000416326 -2037.41179974798 -0.000000032340 -2037.41179974919 -0.000000001212 -2037.41179974935 -0.000000000160 -2037.41179974932 0.000000000029 -2037.41179975 18 2.031407314544e+03 -8.095508601386e+03 2.384274776270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52016993e-01 -1.16101187e+00 9.01763681e-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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006494448 0.047694915 -0.024389559 -0.053620237 -0.018140159 -0.004274271 0.020812108 0.000649252 0.053321018 -0.008195131 -0.002379445 0.007186072 0.037411035 0.016922271 -0.056393036 0.000560141 -0.001579918 0.005520754 -0.001569927 0.001334871 -0.005438043 -0.000868828 0.002438947 -0.005717090 0.000898537 0.004405150 0.002212040 0.001060360 -0.001935985 0.005538988 -0.001230229 0.001693588 -0.003642568 0.004249307 -0.005298396 0.001399774 -0.000970085 0.000239679 -0.003332064 -0.011031596 -0.012408984 0.005757904 -0.012913742 -0.009072974 -0.005521692 -0.032698983 -0.011291580 0.043797740 0.018740899 0.014217523 0.005068055 0.016939500 -0.013002272 -0.018343795 -0.000412491 0.001194085 0.000965736 0.000436368 -0.001907716 -0.000711542 0.000858493 -0.002245424 -0.000369903 -0.000555263 0.001651551 0.000650379 -0.000427355 0.001691168 0.000654074 0.000540874 -0.001944755 -0.000731910 0.002201798 -0.003228873 0.001831772 0.000349854 -0.001827557 -0.000378300 0.000554250 -0.001854795 -0.000925441 -0.000357129 0.001553819 0.000841674 -0.000307924 0.001214375 -0.000002594 0.000505872 -0.001930000 -0.000662417 -0.001631961 -0.001163833 -0.002583091 0.000411415 -0.000194018 -0.001669771 -0.002199828 -0.002715840 0.000363126 0.001660033 -0.000089789 0.001442380 0.005217497 -0.002286545 -0.003950869 0.002133757 -0.001207145 -0.000786926 0.004272781 -0.004220808 0.003519211 0.010389358 -0.003571335 0.007375905 -0.007707977 0.008596951 -0.007621721 0.056393036 0.013166397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2037.44068003415 -2037.44069990321 -0.000019869065 -2037.44069990404 -0.000000000828 -2037.44070014536 -0.000000241326 -2037.44070017187 -0.000000026504 -2037.44070018090 -0.000000009034 -2037.44070018141 -0.000000000510 -2037.44070018143 -0.000000000019 -2037.44070018 8 2.030174010817e+03 -8.036692942583e+03 2.355654807155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.00028 0.00014 0.00006 0.00009 -0.00008 -0.00025 -0.00005 0.00007 -0.00123 -0.03069 0.00550 -0.00127 0.00611 -0.01542 0.02146 0.02585 -0.02560 0.02070 -0.02475 -0.00047 0.08324 0.00028 0.00021 -0.00007 -0.00002 0.00002 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74388 1.22395 0.97500 1.01090 1.09938 0.90328 1.80294 1.79364 1.78985 0.22702 0.22799 0.22838 0.92908 0.80830 0.75873 0.92496 0.75443 0.65129 0.74388 1.22395 0.97493 1.01123 1.09707 0.90950 1.78496 1.80308 1.79830 0.22907 0.22715 0.22760 0.69337 0.92915 0.86752 0.57710 0.94088 0.84282 0.74388 1.22395 0.97495 1.01115 1.09689 0.90978 1.79262 1.80037 1.79335 0.22825 0.22751 0.22819 0.79279 0.89319 0.80225 0.72945 0.89483 0.74990 1.13240 0.85928 0.95210 0.89410 1.22433 1.02248 1.17024 0.43516 0.19533 0.33808 1.13257 0.85908 0.98227 0.85718 1.03122 1.26827 1.06498 0.36215 0.41190 0.22204 1.17431 0.81422 0.72334 0.62109 0.86143 0.89321 0.89806 0.05940 0.16329 0.17631 1.17430 0.81420 0.72266 0.62619 0.85863 0.89486 0.89916 0.05002 0.16403 0.17329 1.17431 0.81421 0.72350 0.61980 0.86093 0.89279 0.89808 0.05964 0.16201 0.17966 1.17428 0.81423 0.72293 0.62564 0.86019 0.89932 0.90081 0.04695 0.15512 0.16066 1.17431 0.81422 0.72372 0.61919 0.86093 0.89386 0.89733 0.05515 0.16559 0.16854 1.17432 0.81423 0.72524 0.61645 0.85623 0.89020 0.90117 0.05992 0.15055 0.19340 1.17429 0.81422 0.72628 0.61515 0.84575 0.90709 0.91302 0.02518 0.17120 0.17791 1.17429 0.81421 0.72623 0.64919 0.86288 0.90312 0.90222 0.07059 0.17178 0.18201 1.17447 0.81408 0.74906 0.65371 0.90730 0.67829 0.98227 0.11148 0.06757 0.18590 1.17452 0.81412 0.76238 0.44653 0.88235 0.91590 0.76136 0.01851 0.06929 0.18976 1.17458 0.81413 0.80496 0.13693 0.76666 0.84568 0.83994 0.13120 -0.05645 0.05512 1.17446 0.81429 0.75424 0.58526 0.91357 0.91140 0.78329 0.21466 0.17957 0.26723 1.17484 0.81361 0.70654 1.07989 0.76824 0.84858 0.77157 0.18132 0.19028 0.19432 0.51346 0.28955 0.51361 0.28998 0.51369 0.29525 0.51340 0.29250 0.51371 0.29086 0.51380 0.29314 0.51371 0.27917 0.51267 0.28225 0.51350 0.29486 0.51379 0.28942 0.51348 0.27445 0.51389 0.29175 0.51137 0.26432 0.50915 0.28595 0.50996 0.29098 0.51295 0.28186 0.51447 0.24869 0.50837 0.24901 0.51564 0.27267 0.51326 0.27287 0.51298 0.26964 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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.146996 0.118432 0.106696 -0.223490 -0.191668 -0.384657 -0.377340 -0.384932 -0.360122 -0.372836 -0.381718 -0.370089 -0.456518 -0.324132 -0.034712 0.487243 -0.597966 -0.729187 0.196995 0.196416 0.191065 0.194099 0.195428 0.193059 0.207120 0.205084 0.191644 0.196791 0.212079 0.194359 0.224313 0.204899 0.199057 0.205191 0.236848 0.242623 0.211690 0.213868 0.217372 0.00000 3.94811872e-01 -1.20069038e+00 3.95642401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0035 -3.0519 1.0056 3.3663 -144.1355 -124.1480 -136.6368 6.4659 -3.5576 0.0357 -9.1621 10.8254 -1.6633 6.4659 -3.5576 0.0357 125.6196 -138.2472 8.7500 43.1433 -98.5065 17.7019 59.8933 -39.9700 0.5918 15.9310 -17927.2324 -1968.7177 -698.6965 266.9276 168.3005 463.0910 65.9936 34.5316 67.1548 -3176.5945 -3182.4598 -444.7587 83.2934 53.7689 97.8553 0 -2037.4407002 8.394E-9 1.578E-5 -6.8117741,8.0484226,-1.2366485,4.8072494,-2.6449948,0.0265139 C01 [X(C13H21Cl3O2)] 0.3948119 -1.2006904 0.3956424 @ -0.000000329 -0.000016059 0.000030021 -0.000006898 0.000024358 0.000014757 -0.000021701 -0.000038585 -0.000022254 -0.000005368 0.000026691 0.000011095 -0.000017750 0.000000942 0.000002033 -0.000009648 -0.000002084 0.000000788 0.000019019 0.000003698 -0.000002075 0.000006372 -0.000002412 -0.000000126 -0.000040982 -0.000018619 0.000001821 -0.000006740 0.000000712 -0.000000641 -0.000001175 -0.000005392 -0.000002808 -0.000012026 0.000029888 -0.000035903 0.000009372 -0.000002987 0.000003753 0.000030679 -0.000045326 0.000006461 0.000013140 0.000004509 0.000001694 0.000076620 0.000078524 0.000024419 -0.000021215 -0.000016576 -0.000008449 -0.000004029 -0.000016801 -0.000015402 0.000003426 -0.000000981 0.000000431 -0.000000906 0.000002745 -0.000001726 -0.000000668 -0.000001565 -0.000004191 -0.000002475 0.000000904 0.000001151 0.000000232 -0.000001519 -0.000000982 -0.000002245 -0.000001757 -0.000005254 0.000002445 0.000011209 0.000002641 0.000003571 0.000006606 0.000000049 0.000000071 -0.000000242 -0.000001115 0.000002957 -0.000001251 0.000000650 0.000001963 -0.000003847 0.000001965 -0.000002338 -0.000000469 -0.000003708 -0.000011698 -0.000001188 0.000003035 0.000001914 -0.000003505 0.000001265 -0.000001081 0.000000086 -0.000003344 -0.000002194 -0.000000517 -0.000002028 -0.000000404 -0.000011562 -0.000001564 -0.000010036 0.000009492 0.000009281 -0.000003982 -0.000001710 -0.000010407 0.000005701 -0.000002336 0.000001994 0.000008405 -0.000003073 0.000002672 294.4968999999998 AuxInfo=1/0/N:17,15,13,11,10,8,6,7,9,12,14,16,18,1,2,3,5,4/E:(14,15,16)/CRV:1.3,2.3,12.3,17.1/rA:39ClClClOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s9;s11;s4s12;s13;s4s5;s15;s1s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000244466 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H21Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.4968999999998 0 1 AuxInfo=1/0/N:17,15,13,11,10,8,6,7,9,12,14,16,18,1,2,3,5,4/E:(14,15,16)/CRV:1.3,2.3,12.3,17.1/rA:39ClClClOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s9;s11;s4s12;s13;s4s5;s15;s1s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24695.inp" -scrdir="/scratch/" chk=000244466-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 000244466 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 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000034 0.148952 0.026999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092361e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.4234975183 246 552 246 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.4968999999998 AuxInfo=1/0/N:17,15,13,11,10,8,6,7,9,12,14,16,18,1,2,3,5,4/E:(14,15,16)/CRV:1.3,2.3,12.3,17.1/rA:39ClClClOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s9;s11;s4s12;s13;s4s5;s15;s1s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019690 0.000000 3.022791 3.045058 0.000000 4.017839 3.055999 3.066012 0.000000 2.977620 3.779290 3.762958 2.339628 0.000000 7.172134 8.001066 5.741740 5.487495 5.553264 0.000000 7.006130 7.278612 5.380110 4.502269 5.053394 1.545166 0.000000 8.634840 9.415899 7.016470 6.899905 7.096421 1.545130 2.582668 0.000000 5.705340 5.915238 4.392842 3.075253 3.558068 2.575292 1.544928 3.960910 0.000000 9.133625 10.305038 7.730580 8.001643 7.889878 2.579171 3.963597 1.545284 5.154411 0.000000 10.636953 11.723508 9.089055 9.390077 9.403844 3.962428 5.163816 2.581209 6.503523 1.544887 0.000000 6.057592 5.510654 4.649809 2.484455 3.746775 3.953625 2.571664 5.154099 1.544945 6.497333 7.734995 0.000000 11.336541 12.709999 9.986452 10.545682 10.338574 5.159409 6.510073 3.966348 7.734557 2.580278 1.552555 9.063749 0.000000 5.255739 4.446701 4.414208 1.506045 2.832762 5.157642 3.952316 6.500796 2.582831 7.736795 9.066400 1.532154 10.317048 0.000000 12.817478 14.102810 11.352778 11.892586 11.789515 6.476216 7.718337 5.135751 9.038377 3.930768 2.554839 10.289571 1.514114 11.609864 0.000000 2.794603 2.799470 2.793272 1.371619 1.244755 5.616393 4.955536 7.123616 3.465128 8.018654 9.494479 3.406296 10.501392 2.461264 11.922693 0.000000 13.568412 14.871356 12.016536 12.813355 12.763268 7.513521 8.758115 6.196289 10.064539 4.983128 3.659302 11.314051 2.553582 12.633002 1.357143 12.831747 0.000000 1.840183 1.862828 1.868813 2.389183 2.477675 6.421820 5.925176 7.873521 4.580704 8.639833 10.099997 4.617104 11.010300 3.810511 12.438016 1.556131 13.223596 0.000000 6.516122 7.502843 4.993296 5.302909 5.333852 1.109949 2.178519 2.179279 2.799892 2.803118 4.244121 4.229853 5.268463 5.285726 6.651285 5.296105 7.553417 5.860982 0.000000 7.092371 8.200204 6.130003 5.682575 5.316517 1.110006 2.180124 2.180356 2.802795 2.810832 4.254175 4.251257 5.279951 5.272019 6.651834 5.625342 7.768746 6.545058 1.775234 0.000000 7.851136 8.016247 6.368485 5.082170 5.612355 2.181090 1.110366 2.813801 2.182520 4.257248 5.289633 2.815412 6.699334 4.224827 7.805072 5.623387 8.930557 6.750284 3.095230 2.537014 0.000000 7.333994 7.302166 5.282626 4.655828 5.629538 2.179387 1.110233 2.811030 2.181120 4.249224 5.278841 2.787292 6.687087 4.245237 7.801645 5.294968 8.740645 6.089414 2.532639 3.095133 1.777125 0.000000 8.906128 9.435692 6.945202 7.000985 7.518461 2.180366 2.808981 1.110136 4.248621 2.179760 2.806761 5.262637 4.254320 6.681248 5.262721 7.364776 6.174934 8.000066 2.537382 3.095967 3.132721 2.580143 0.000000 9.336709 10.003294 7.805127 7.298319 7.508730 2.181166 2.817174 1.110260 4.256011 2.180482 2.813422 5.287655 4.258691 6.677200 5.254690 7.608568 6.428208 8.516787 3.095790 2.534597 2.591970 3.142376 1.776266 0.000000 4.863251 5.245640 3.373832 2.762544 3.215258 2.784620 2.172810 4.230275 1.108160 5.247126 6.657420 2.180586 7.783856 2.856666 9.141817 2.937872 10.072180 3.772983 2.549959 3.102966 3.091583 2.536592 4.429044 4.772763 0.000000 5.619475 6.185629 4.903215 3.408585 3.182237 2.819568 2.183036 4.260183 1.108873 5.289908 6.698364 2.182599 7.831351 2.790522 9.178965 3.484784 10.271622 4.761689 3.145116 2.590856 2.531564 3.098019 4.792918 4.452779 1.776654 0.000000 9.075100 10.465132 8.027063 8.141624 7.729767 2.810763 4.255412 2.180721 5.276309 1.110375 2.180153 6.687462 2.805104 7.818619 4.206432 8.029688 5.353259 8.736258 3.129287 2.585349 4.453893 4.787466 3.095852 2.534342 5.427116 5.176203 0.000000 8.621360 9.915279 7.185221 7.868232 7.729709 2.803777 4.244970 2.179657 5.263317 1.110062 2.179322 6.661634 2.805673 7.814923 4.224882 7.789993 5.054846 8.224064 2.569510 3.130277 4.785269 4.435113 2.536793 3.095542 5.119391 5.463823 1.775797 0.000000 10.861300 11.744362 9.038242 9.471154 9.731348 4.257775 5.289292 2.819138 6.690118 2.184574 1.108436 7.816047 2.181900 9.204231 2.796776 9.682136 3.616697 10.203387 4.444074 4.794427 5.475510 5.168806 2.588798 3.146937 6.791819 7.056035 3.098416 2.538344 0.000000 11.220775 12.206960 9.716390 9.693584 9.726237 4.256720 5.291147 2.813811 6.694181 2.181589 1.110017 7.831474 2.185943 9.201000 2.774989 9.870672 4.029239 10.615700 4.784905 4.452621 5.181383 5.467625 3.132738 2.589499 7.021093 6.829833 2.536770 3.096200 1.776188 0.000000 6.377661 5.485537 4.480523 2.708850 4.454515 4.255373 2.830005 5.296059 2.186796 6.690540 7.833861 1.107176 9.207308 2.166101 10.372618 3.835811 11.317731 4.769182 4.420519 4.796179 3.185664 2.590458 5.169722 5.502994 2.521793 3.100212 7.051537 6.789394 7.757585 7.981414 0.000000 7.035711 6.451845 5.759568 3.421286 4.499196 4.247694 2.792392 5.271823 2.185719 6.685811 7.820074 1.110119 9.206069 2.135550 10.356824 4.333347 11.447612 5.643520 4.771192 4.463512 2.578493 3.085707 5.429061 5.169717 3.099004 2.558115 6.829765 7.023023 7.935966 7.758546 1.778434 0.000000 11.261049 12.810743 10.189922 10.622311 10.186768 5.250658 6.663725 4.229292 7.786867 2.784552 2.173835 9.171863 1.111295 10.348599 2.155011 10.479755 3.242555 11.056890 5.420977 5.134331 6.798967 7.014858 4.766638 4.427061 7.876886 7.725165 2.549036 3.106292 3.088524 2.531829 9.444576 9.282670 0.000000 10.942774 12.408454 9.582296 10.456843 10.231535 5.287318 6.695270 4.263034 7.819371 2.821337 2.189597 9.192727 1.107610 10.387402 2.157966 10.341387 2.678543 10.700423 5.160847 5.470717 7.055932 6.814809 4.453756 4.799724 7.710659 7.963088 3.143991 2.591363 2.535112 3.101742 9.288446 9.463632 1.780325 0.000000 5.927033 4.578985 5.046738 2.065270 3.669895 6.090333 4.765606 7.347075 3.543967 8.658955 9.927463 2.198483 11.234486 1.101986 12.481050 3.191731 13.502914 4.382357 6.261694 6.261839 4.914582 4.918265 7.444692 7.452625 3.858756 3.814465 8.785649 8.772317 10.007964 10.013066 2.508200 2.487869 11.302679 11.332949 0.000000 5.173413 4.807106 4.933322 2.127430 2.369624 5.301896 4.261990 6.702937 2.836903 7.842689 9.220851 2.201225 10.403192 1.104454 11.732262 2.510502 12.810531 4.038521 5.493515 5.181910 4.434296 4.797628 7.053994 6.819895 3.198977 2.591271 7.767194 7.965850 9.486306 9.313915 3.103516 2.539894 10.316218 10.509088 1.813828 0.000000 13.382647 14.583345 11.931121 12.215425 12.134441 6.746052 7.888410 5.340831 9.262070 4.306181 2.867527 10.446277 2.225020 11.800666 1.102461 12.307101 2.122089 12.937562 7.088288 6.871328 7.819000 8.007874 5.516796 5.227102 9.491805 9.365005 4.492908 4.835314 3.181105 2.637635 10.563339 10.396024 2.591252 3.121660 12.633574 11.894276 0.000000 14.644496 15.890968 13.039011 13.789012 13.792232 8.467435 9.653119 7.089644 11.006795 5.956700 4.546259 12.210255 3.549723 13.564607 2.146997 13.852122 1.096030 14.263721 8.560705 8.734706 9.759663 9.601200 7.021469 7.224845 11.057046 11.227639 6.324157 6.099671 4.433464 4.743632 12.189538 12.292578 4.164192 3.771527 14.405990 13.755988 2.467234 0.000000 13.206127 14.578528 11.653719 12.704442 12.638349 7.578772 8.869971 6.375954 10.098138 5.106206 3.985399 11.384249 2.824617 12.653674 2.144948 12.664358 1.097530 12.931981 7.456922 7.873439 9.173898 8.815406 6.304381 6.783434 9.985001 10.338354 5.527389 4.935468 3.862366 4.600255 11.352995 11.622036 3.551759 2.490956 13.547519 12.857915 3.111235 1.868063 0.000000 C13H21Cl3O2 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 0 294.4968999999998 AuxInfo=1/0/N:17,15,13,11,10,8,6,7,9,12,14,16,18,1,2,3,5,4/E:(14,15,16)/CRV:1.3,2.3,12.3,17.1/rA:39ClClClOO1CCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s10;s9;s11;s4s12;s13;s4s5;s15;s1s2s3s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5343510 0.0733434 0.0685734 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= 13203 NPrTT= 63273 LenC2= 9777 LenP2D= 29083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.29D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2036.98842331831 -2026.75252250952 10.235900808793 -2036.77860539270 -10.026082883185 -2037.36783682743 -0.589231434725 -2037.31018240444 0.057654422989 -2037.43420676115 -0.124024356718 -2037.44005823982 -0.005851478661 -2037.44072398962 -0.000665749801 -2037.44082749481 -0.000103505192 -2037.44084174975 -0.000014254942 -2037.44064370546 0.000198044296 -2037.44064333489 0.000000370562 -2037.44064378411 -0.000000449219 -2037.44064398584 -0.000000201727 -2037.44064403772 -0.000000051880 -2037.44064403935 -0.000000001630 -2037.44064403942 -0.000000000069 -2037.44064403944 -0.000000000020 -2037.44064404 18 2.030174010065e+03 -8.036692903529e+03 2.355654751906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063906. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.17D+02 5.12D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.33D+02 2.32D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 7.52D-01 2.03D-01. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 5.51D-04 2.59D-03. 59 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.27D-07 3.43D-05. 7 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.30D-11 8.89D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 5.57D-15 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.63D-15 Solved reduced A of dimension 537 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.508 -12.126 166.370 -10.549 -3.026 149.512 287.282 -21.566 272.854 -17.655 -6.488 304.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2438.800S 2018-01-24T12:50:21.000+01:00 -100.73292 -100.73261 -100.73256 -18.83602 -18.79724 -10.09358 -10.07178 -9.97433 -9.91459 -9.90159 -9.89910 -9.89489 -9.89401 -9.89054 -9.89033 -9.88931 -9.88892 -9.88708 -9.21146 -9.21124 -9.21117 -7.03827 -7.03826 -7.03806 -7.02326 -7.02292 -7.02285 -7.02278 -7.02246 -7.02237 -1.04465 -0.96845 -0.86682 -0.77357 -0.77310 -0.74631 -0.73197 -0.71444 -0.68997 -0.66334 -0.63861 -0.60930 -0.57467 -0.54233 -0.52019 -0.51852 -0.51369 -0.49085 -0.48814 -0.46073 -0.44801 -0.43419 -0.42704 -0.42193 -0.41587 -0.40754 -0.40053 -0.38581 -0.37924 -0.37398 -0.36583 -0.35095 -0.34842 -0.33549 -0.32429 -0.31836 -0.31501 -0.31305 -0.31072 -0.30504 -0.29907 -0.29539 -0.29256 -0.28912 -0.28687 -0.28246 -0.28132 -0.27964 -0.27565 -0.27345 -0.26421 -0.25785 -0.21871 -0.10844 -0.09993 -0.05367 -0.01872 -0.00713 0.03051 0.07337 0.07909 0.08314 0.09206 0.09897 0.10877 0.11378 0.11809 0.12807 0.13170 0.13363 0.14046 0.14597 0.15446 0.15785 0.16165 0.16643 0.16966 0.17471 0.17969 0.18645 0.19124 0.19536 0.19764 0.19856 0.20303 0.22314 0.22710 0.22888 0.23073 0.23363 0.24861 0.25411 0.26561 0.27434 0.28166 0.28885 0.29244 0.29446 0.30328 0.30382 0.31190 0.31385 0.32163 0.32717 0.33487 0.34623 0.35519 0.36246 0.36548 0.37018 0.37516 0.38535 0.39060 0.40420 0.41883 0.42223 0.43371 0.44319 0.45025 0.46279 0.47904 0.48743 0.49438 0.50207 0.50962 0.52357 0.53925 0.54822 0.55364 0.56216 0.57387 0.57774 0.59455 0.60286 0.61338 0.64181 0.65913 0.66992 0.68483 0.70703 0.71158 0.71744 0.74780 0.76303 0.78730 0.79907 0.82489 0.83219 0.84888 0.86220 0.86996 0.88772 0.90804 0.91549 0.94018 0.94854 0.96995 0.97571 0.97952 0.98656 1.00183 1.01643 1.02923 1.03962 1.05011 1.06515 1.09931 1.10731 1.11742 1.13211 1.14189 1.15672 1.16977 1.17089 1.18285 1.19631 1.21222 1.22890 1.27406 1.29913 1.34126 1.37381 1.44585 1.54315 1.65688 1.70887 5.84054 5.84304 5.86224 5.86748 5.87968 5.88522 5.88751 5.89121 5.89311 8.54738 8.67138 8.71480 22.32469 22.41771 22.47024 22.49235 22.52734 22.56515 22.59927 22.63018 22.65406 22.67315 22.68419 22.68896 22.69562 41.48612 41.50729 217.41807 217.54857 217.59918 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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.146967 0.118454 0.106722 -0.223508 -0.191695 -0.384655 -0.377334 -0.384934 -0.360106 -0.372860 -0.381736 -0.370111 -0.456500 -0.324098 -0.034801 0.487333 -0.597841 -0.729246 0.197000 0.196409 0.191075 0.194094 0.195424 0.193069 0.207099 0.205075 0.191648 0.196805 0.212088 0.194369 0.224304 0.204893 0.199061 0.205186 0.236850 0.242618 0.211691 0.213847 0.217343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O C C C C C C C C C C C C C 0.146967 0.118454 0.106722 -0.223508 -0.191695 0.008754 0.007835 0.003560 0.052068 0.015593 0.024721 0.059086 -0.052253 0.155370 0.176889 0.487333 -0.166651 -0.729246 0.00000 4.48100350e-01 1.22091053e+00 -2.51096543e-01 2.13508438e+02 -1.21256860e+01 1.66369693e+02 -1.05491605e+01 -3.02594718e+00 1.49511613e+02 -3.6447 -0.0018 -0.0016 0.0012 1.1644 6.0578 13.7167 15.9681 27.0493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5097 15.7974 26.9516 30.8776 42.2494 47.9864 61.8323 75.8810 84.8680 108.7101 116.9848 120.3580 135.3772 148.5326 153.0362 186.0928 197.2529 214.0086 225.8384 255.7692 265.1617 296.2170 322.3475 334.8545 374.0068 392.7644 403.9978 451.6334 465.0040 517.2727 606.3879 636.9531 691.4197 719.8469 722.4762 732.6439 749.7275 754.2319 780.6643 810.4565 839.9390 884.4310 913.9234 921.7028 937.4353 942.0942 984.3710 991.8304 1003.6635 1004.5187 1036.7021 1045.2695 1049.5086 1071.9795 1080.4258 1081.4475 1102.0515 1150.2898 1163.8712 1176.4414 1203.4152 1210.8307 1233.4273 1241.8689 1258.5594 1269.3034 1280.3474 1284.7142 1287.6862 1294.6195 1295.9884 1301.3660 1317.9393 1339.5210 1353.6113 1356.6170 1359.4524 1366.8784 1424.4423 1447.5260 1458.1853 1459.0375 1461.2641 1463.0718 1465.3451 1473.0722 1481.8315 1488.0412 1646.7581 1657.4561 2950.0954 2951.5595 2952.3910 2953.8964 2961.2316 2967.6170 2970.4730 2977.7395 2985.0612 2991.9645 3003.3352 3013.2809 3020.8935 3028.1996 3034.6037 3044.2540 3053.0338 3069.6635 3088.6105 3108.1147 3192.3012 7.3557 19.0098 3.9493 2.5505 4.4373 6.0230 3.7904 1.8060 3.6555 3.5501 2.3631 2.4412 3.9469 2.2170 2.1578 4.8914 6.5816 3.1342 7.3852 8.6525 15.8010 5.0515 3.3881 3.6824 5.7118 15.2644 2.7773 2.9236 2.5064 2.5975 11.6961 1.5329 6.0931 1.1853 1.3074 1.5042 1.6597 10.0702 1.5494 2.9888 1.5425 1.5855 1.9089 2.5830 1.8764 1.5733 1.7480 2.6896 1.4658 2.1800 1.7660 1.6835 3.0609 2.2556 2.3131 2.1452 3.1352 1.9201 6.3724 1.9188 1.3439 1.4233 1.2776 1.3379 1.2667 1.2116 1.1431 1.1229 1.1512 1.2255 1.0966 1.1113 1.3087 1.4056 1.5476 1.4417 1.4470 1.5680 1.1794 1.0809 1.0927 1.0964 1.0717 1.0756 1.0750 1.0981 1.1010 1.1010 10.7719 4.7556 1.0591 1.0593 1.0613 1.0594 1.0598 1.0605 1.0605 1.0609 1.0961 1.0981 1.0990 1.0990 1.0930 1.0784 1.0926 1.1029 1.1016 1.0793 1.0742 1.1088 1.1144 0.0008 0.0028 0.0017 0.0014 0.0047 0.0082 0.0085 0.0061 0.0155 0.0247 0.0191 0.0208 0.0426 0.0288 0.0298 0.0998 0.1509 0.0846 0.2219 0.3335 0.6546 0.2612 0.2074 0.2433 0.4707 1.3874 0.2671 0.3514 0.3193 0.4095 2.5339 0.3664 1.7162 0.3619 0.4021 0.4757 0.5496 3.3752 0.5563 1.1567 0.6412 0.7307 0.9394 1.2929 0.9715 0.8227 0.9979 1.5589 0.8699 1.2961 1.1183 1.0838 1.9864 1.5271 1.5909 1.4782 2.2435 1.4969 5.0859 1.5647 1.1467 1.2295 1.1452 1.2157 1.1821 1.1501 1.1041 1.0920 1.1247 1.2102 1.0852 1.1089 1.3393 1.4860 1.6707 1.5633 1.5756 1.7260 1.4100 1.3345 1.3689 1.3751 1.3483 1.3566 1.3600 1.4039 1.4244 1.4364 17.2109 7.6973 5.4305 5.4372 5.4506 5.4464 5.4753 5.5028 5.5132 5.5427 5.7545 5.7915 5.8405 5.8795 5.8770 5.8263 5.9281 6.0219 6.0497 5.9921 6.0376 6.3111 6.6912 0.0998 0.0091 0.1850 0.1197 0.5387 0.8167 0.2235 0.0410 0.0450 0.1293 0.0178 0.3072 0.4680 0.0632 0.0260 1.4544 0.1171 0.5871 0.7035 1.5046 0.9035 3.6700 8.7367 0.5505 5.1201 2.4572 1.2415 3.5945 1.1123 1.7167 139.1758 16.4040 33.9197 9.6888 24.1828 30.4323 45.6429 57.8620 29.7725 19.6507 0.9332 8.2402 0.5918 17.6048 52.7042 94.2927 29.8175 2.9661 13.4579 7.0255 12.3130 15.7003 3.0798 5.1172 6.5343 1.2046 2.5286 8.3198 267.4768 3.6196 19.3494 5.4034 8.1718 0.8899 4.6784 0.8554 1.7801 1.2143 0.1758 0.2920 0.2834 0.5738 1.6994 0.7641 0.0584 1.2926 1.7046 0.7993 3.6285 5.3863 4.2568 17.9735 0.9648 0.8227 0.2589 3.4900 0.2363 26.8512 141.7281 21.9042 0.2385 11.0408 8.7665 1.3369 21.1051 111.6320 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