Gaussian 09 GINC-KIMIK2076 CBGUSER 000217458 EM64L-G09RevD.01 11-Dec-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 332.6871095999998 0 1 AuxInfo=1/0/N:9,18,14,15,22,8,19,12,21,17,16,11,10,13,20,1,3,4,5,6,7,2/E:(17,18,19)/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:38ClSFFFNN2CCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s2s9;s7s11;s11;s10;;s13s16;s14s16;s7s15;s3s4s5s16;s2;s1s21;s8;s8;s9;s9;s6;s12;s12;s14;s15;s17;s18;s19;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3386.inp" -scrdir="/scratch/" chk=000217458.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 000217458 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 35 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 19 21 21 21 22 22 22 12 21 20 20 20 8 10 27 13 19 9 23 24 12 25 26 11 15 13 14 28 29 17 18 30 19 31 17 18 20 32 33 34 22 35 36 37 38 1.9037 1.8989 1.8975 1.4149 1.4211 1.423 1.4678 1.3679 1.0179 1.388 1.3475 1.543 1.1111 1.1107 1.5377 1.1081 1.1078 1.4554 1.4022 1.448 1.4299 1.1041 1.1043 1.4267 1.3951 1.0961 1.4217 1.0935 1.3983 1.4272 1.5026 1.0941 1.0931 1.0967 1.5239 1.1023 1.1014 1.099 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 10 13 6 6 6 9 9 23 8 8 8 12 12 25 6 6 11 10 10 13 2 2 2 9 9 28 7 7 11 11 11 18 10 10 19 17 17 18 13 13 16 14 14 16 7 7 15 3 3 3 4 4 5 2 2 2 22 22 35 1 1 1 21 21 37 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 27 27 19 9 23 24 23 24 24 12 25 26 25 26 26 11 15 15 13 14 14 9 28 29 28 29 29 11 17 17 18 30 30 19 31 31 18 20 20 16 32 32 16 33 33 15 34 34 4 5 16 5 16 16 22 35 36 35 36 36 21 37 38 37 38 38 99.4899 123.4836 117.3555 119.1605 115.8896 110.2555 110.0191 109.9914 109.7911 109.6815 107.0464 111.5318 109.3712 109.6051 109.4325 109.3382 107.4721 120.9611 121.4676 117.5713 117.593 123.7314 118.6755 108.7711 108.7062 107.8828 110.9068 111.2118 109.2779 123.8761 116.9987 119.1252 121.3715 121.074 117.5544 119.8226 121.2248 118.9526 120.6403 118.9884 120.3705 120.6084 117.1922 122.1992 119.579 120.6146 119.8064 125.2473 115.7515 119.0012 106.297 106.1153 112.9632 105.2984 112.7568 112.7932 109.8414 108.45 106.1044 111.9765 111.5529 108.6993 109.2892 105.5596 105.2846 112.5325 113.0165 110.6191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 12 12 12 10 10 10 27 27 27 8 8 27 27 19 19 13 13 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 15 15 6 6 11 11 10 10 14 14 10 10 13 13 7 7 11 11 11 11 30 30 10 10 31 31 18 18 20 20 17 17 20 20 17 17 17 18 18 18 2 2 2 35 35 35 36 36 36 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 12 12 12 21 21 21 8 8 8 8 8 8 10 10 10 10 13 13 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 28 29 22 35 36 9 23 24 9 23 24 11 15 11 15 11 17 15 34 12 25 26 12 25 26 12 25 26 2 28 29 2 28 29 2 28 29 13 14 13 14 19 31 19 31 7 17 7 17 18 30 18 30 16 32 16 32 16 33 16 33 7 34 7 34 13 32 13 32 14 33 14 33 3 4 5 3 4 5 1 37 38 1 37 38 1 37 38 -175.3448 -54.4814 63.9113 86.2281 -36.441 -153.063 -179.266 59.4972 -58.1841 0.9811 -120.2557 122.063 -179.8044 0.2013 -0.0557 179.95 -0.0759 179.8905 0.0086 -179.9783 -179.5156 59.2969 -58.2888 -58.1431 -179.3306 63.0837 59.2177 -61.9698 -179.5555 -178.0071 62.4923 -59.335 -56.8554 -176.356 61.8167 60.6109 -58.8897 179.283 -179.9203 0.1503 0.0742 -179.8552 179.8573 -0.1199 -0.1372 179.8856 0.0346 -179.9312 179.9677 0.0019 179.9276 -0.0389 -0.0012 -179.9676 -179.9401 -0.0922 0.028 179.8759 -0.0286 -179.9111 179.9389 0.0565 0.101 -179.9124 -179.9212 0.0653 -0.0587 -179.8988 -179.7354 0.4245 0.0589 179.9423 179.7311 -0.3855 -176.6417 -56.0954 63.0236 3.6808 124.227 -116.6539 -178.4041 64.6672 -61.5239 -57.8448 -174.7735 59.0354 64.2354 -52.6933 -178.8844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 10837 LenP2D= 33443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.85D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00089 0.00227 0.00266 0.00444 0.00531 0.00661 0.00990 0.01323 0.01545 0.01636 0.01697 0.01822 0.01862 0.01893 0.01923 0.01974 0.02035 0.02052 0.02118 0.02138 0.02171 0.02417 0.03626 0.04356 0.04780 0.05054 0.05343 0.05398 0.05422 0.05542 0.05618 0.05829 0.08058 0.09020 0.10294 0.11078 0.11308 0.11400 0.12016 0.12593 0.13661 0.13697 0.14528 0.15707 0.15949 0.15997 0.16017 0.16078 0.16102 0.16236 0.19388 0.19630 0.19735 0.21378 0.21684 0.22068 0.22152 0.22207 0.22433 0.22474 0.22923 0.23140 0.23539 0.24390 0.24987 0.25230 0.25351 0.25784 0.26387 0.27919 0.28289 0.28734 0.29583 0.30057 0.32439 0.32502 0.32781 0.32807 0.33218 0.33278 0.33442 0.33535 0.33629 0.33747 0.33796 0.34042 0.34081 0.34326 0.34472 0.34663 0.35506 0.35685 0.36572 0.38494 0.40348 0.40659 0.41246 0.41430 0.43097 0.43949 0.44698 0.45582 0.45911 0.48036 0.48841 0.54183 0.54651 RFO step: Lambda=-3.76600046D-08. 1 2 3 0.00165527 0.00000177 0.00000000 0.00000093 0.00000053 0.00000053 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 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 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 3.59755 3.58818 3.58573 2.69137 2.66271 2.69480 2.77436 2.61208 1.92475 2.62875 2.55041 2.91594 2.09930 2.09905 2.90602 2.09399 2.09336 2.75329 2.67216 2.73560 2.70496 2.08640 2.08685 2.70304 2.63529 2.07211 2.68634 2.06457 2.63585 2.70351 2.83536 2.06572 2.06769 2.07289 2.87986 2.08305 2.08129 2.07679 2.07869 1.73668 2.15863 2.04474 2.07982 2.02564 1.92517 1.91929 1.92013 1.91561 1.91440 1.86844 1.94612 1.90965 1.91251 1.90954 1.90875 1.87593 2.10881 2.12645 2.04792 2.05443 2.15713 2.07163 1.89870 1.89744 1.88294 1.93538 1.94084 1.90727 2.16277 2.04137 2.07905 2.11766 2.11269 2.05284 2.09212 2.11638 2.07469 2.10647 2.11260 2.06403 2.10450 2.04912 2.12956 2.08706 2.10314 2.09298 2.18349 2.02120 2.07849 1.85974 1.83287 1.96011 1.85518 1.98326 1.96203 1.91765 1.89295 1.85152 1.95436 1.94667 1.89711 1.90728 1.84234 1.83736 1.96401 1.97285 1.93073 -3.07246 -0.96310 1.10336 1.50352 -0.63790 -2.67316 -3.13841 1.02959 -1.02419 0.00122 -2.11396 2.11544 -3.14071 0.00080 0.00288 -3.13879 -0.00012 -3.14059 -0.00092 3.14138 -3.13724 1.03115 -1.02151 -1.01987 -3.13467 1.09586 1.02831 -1.08648 -3.13914 -3.11275 1.08456 -1.04141 -0.99789 -3.08376 1.07345 1.05252 -1.03335 3.12386 3.14104 0.00049 -0.00048 -3.14103 3.14122 0.00019 -0.00044 -3.14148 0.00080 3.14125 3.14141 -0.00133 -3.14141 0.00083 0.00123 -3.13971 -3.14151 -0.00193 0.00115 3.14073 -0.00090 -3.13809 3.14007 0.00287 0.00123 -3.14109 -3.14090 -0.00004 -0.00082 -3.14031 -3.12820 0.01550 0.00068 3.13790 3.12844 -0.01752 -2.22963 -0.11702 1.99103 0.92585 3.03845 -1.13668 -3.11485 1.12771 -1.07507 -1.01014 -3.05076 1.02964 1.12027 -0.92035 -3.12313 0.00000 0.00000 0.00001 -0.00005 -0.00003 0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 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0.00043 0.00039 0.00038 0.00009 0.00005 0.00006 0.00011 0.00007 0.00008 0.00011 0.00008 0.00008 0.00041 0.00030 0.00040 0.00028 -0.00016 -0.00016 -0.00014 -0.00015 -0.00034 -0.00005 -0.00023 0.00005 0.00014 0.00015 0.00002 0.00004 0.00018 0.00015 -0.00009 -0.00012 -0.00006 -0.00003 -0.00008 -0.00004 -0.00022 0.00035 -0.00022 0.00035 0.00004 0.00008 -0.00009 -0.00005 0.00003 0.00000 0.00016 0.00013 -0.00040 -0.00034 -0.00036 -0.00053 -0.00048 -0.00049 -0.00006 -0.00006 -0.00008 -0.00009 -0.00008 -0.00011 -0.00008 -0.00008 -0.00010 -0.00003 0.00003 0.00005 -0.00013 -0.00007 0.00025 0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00010 0.00004 0.00007 0.00000 0.00003 0.00018 -0.00026 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00008 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00015 0.00016 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00003 0.00010 -0.00007 0.00008 -0.00006 0.00005 -0.00010 -0.00002 -0.00004 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00052 -0.00050 -0.00053 -0.00089 -0.00084 -0.00085 0.00198 0.00178 0.00183 0.00402 0.00381 0.00386 0.00032 0.00048 -0.00175 -0.00159 -0.00004 -0.00034 0.00047 -0.00013 -0.00002 -0.00009 -0.00010 0.00027 0.00019 0.00018 0.00029 0.00022 0.00021 -0.00066 -0.00061 -0.00064 -0.00064 -0.00060 -0.00063 -0.00063 -0.00058 -0.00061 0.00090 0.00084 0.00075 0.00069 -0.00053 -0.00063 -0.00038 -0.00048 -0.00057 -0.00027 -0.00051 -0.00021 0.00028 0.00045 0.00021 0.00039 0.00033 0.00028 0.00004 -0.00001 -0.00006 0.00019 -0.00022 0.00002 -0.00026 0.00035 -0.00016 0.00045 0.00012 0.00017 0.00061 0.00066 -0.00011 -0.00036 -0.00059 -0.00083 -0.00240 -0.00217 -0.00229 -0.00192 -0.00169 -0.00181 -0.00015 -0.00017 -0.00014 -0.00022 -0.00023 -0.00021 -0.00020 -0.00021 -0.00019 3.59752 3.58822 3.58578 2.69124 2.66264 2.69505 2.77440 2.61211 1.92476 2.62877 2.55039 2.91593 2.09935 2.09900 2.90601 2.09396 2.09339 2.75331 2.67218 2.73558 2.70495 2.08639 2.08685 2.70303 2.63530 2.07211 2.68636 2.06458 2.63586 2.70351 2.83536 2.06572 2.06769 2.07289 2.87986 2.08305 2.08128 2.07679 2.07870 1.73667 2.15853 2.04477 2.07988 2.02564 1.92520 1.91947 1.91987 1.91566 1.91440 1.86843 1.94608 1.90964 1.91253 1.90962 1.90869 1.87593 2.10888 2.12639 2.04792 2.05443 2.15713 2.07163 1.89874 1.89737 1.88294 1.93542 1.94084 1.90728 2.16277 2.04137 2.07905 2.11765 2.11268 2.05286 2.09211 2.11637 2.07471 2.10646 2.11245 2.06419 2.10451 2.04911 2.12957 2.08707 2.10319 2.09292 2.18350 2.02122 2.07846 1.85984 1.83279 1.96019 1.85513 1.98331 1.96193 1.91763 1.89291 1.85155 1.95435 1.94669 1.89711 1.90730 1.84235 1.83737 1.96400 1.97284 1.93073 -3.07298 -0.96360 1.10283 1.50263 -0.63875 -2.67401 -3.13642 1.03137 -1.02236 0.00524 -2.11015 2.11930 -3.14039 0.00128 0.00113 -3.14038 -0.00016 -3.14093 -0.00045 3.14126 -3.13726 1.03106 -1.02161 -1.01960 -3.13447 1.09604 1.02860 -1.08627 -3.13894 -3.11341 1.08395 -1.04206 -0.99853 -3.08436 1.07282 1.05189 -1.03393 3.12325 -3.14124 0.00132 0.00028 -3.14034 3.14069 -0.00045 -0.00083 3.14122 0.00023 3.14098 3.14090 -0.00154 -3.14113 0.00128 0.00144 -3.13933 -3.14118 -0.00165 0.00120 3.14073 -0.00095 -3.13790 3.13984 0.00289 0.00097 -3.14074 -3.14107 0.00041 -0.00070 -3.14014 -3.12759 0.01616 0.00057 3.13755 3.12785 -0.01835 -2.23203 -0.11919 1.98874 0.92392 3.03676 -1.13849 -3.11500 1.12755 -1.07521 -1.01036 -3.05100 1.02943 1.12007 -0.92056 -3.12332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.007080 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191756e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 19 21 21 21 22 22 22 12 21 20 20 20 8 10 27 13 19 9 23 24 12 25 26 11 15 13 14 28 29 17 18 30 19 31 17 18 20 32 33 34 22 35 36 37 38 1.9037 1.8988 1.8975 1.4242 1.409 1.426 1.4681 1.3823 1.0185 1.3911 1.3496 1.543 1.1109 1.1108 1.5378 1.1081 1.1078 1.457 1.414 1.4476 1.4314 1.1041 1.1043 1.4304 1.3945 1.0965 1.4216 1.0925 1.3948 1.4306 1.5004 1.0931 1.0942 1.0969 1.524 1.1023 1.1014 1.099 1.1 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 10 13 6 6 6 9 9 23 8 8 8 12 12 25 6 6 11 10 10 13 2 2 2 9 9 28 7 7 11 11 11 18 10 10 19 17 17 18 13 13 16 14 14 16 7 7 15 3 3 3 4 4 5 2 2 2 22 22 35 1 1 1 21 21 37 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 10 27 27 19 9 23 24 23 24 24 12 25 26 25 26 26 11 15 15 13 14 14 9 28 29 28 29 29 11 17 17 18 30 30 19 31 31 18 20 20 16 32 32 16 33 33 15 34 34 4 5 16 5 16 16 22 35 36 35 36 36 21 37 38 37 38 38 99.5043 123.6805 117.1548 119.1646 116.0606 110.3041 109.9671 110.0151 109.7564 109.6872 107.0535 111.5044 109.415 109.5786 109.4085 109.3632 107.4827 120.8261 121.8368 117.3371 117.7099 123.5945 118.6955 108.7876 108.7152 107.8848 110.8892 111.2022 109.2787 123.9177 116.9617 119.1205 121.3329 121.0482 117.6189 119.8697 121.2595 118.8708 120.6921 121.0432 118.2599 120.5791 117.4058 122.015 119.5798 120.501 119.9187 125.1049 115.8064 119.0886 106.5552 105.0154 112.306 106.2942 113.6325 112.416 109.8735 108.4578 106.0842 111.9764 111.5358 108.6962 109.279 105.5583 105.273 112.5295 113.0362 110.6229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 12 12 12 10 10 10 27 27 27 8 8 27 27 19 19 13 13 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 15 15 6 6 11 11 10 10 14 14 10 10 13 13 7 7 11 11 11 11 30 30 10 10 31 31 18 18 20 20 17 17 20 20 17 17 17 18 18 18 2 2 2 35 35 35 36 36 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 12 12 12 21 21 21 8 8 8 8 8 8 10 10 10 10 13 13 19 19 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 28 29 22 35 36 9 23 24 9 23 24 11 15 11 15 11 17 15 34 12 25 26 12 25 26 12 25 26 2 28 29 2 28 29 2 28 29 13 14 13 14 19 31 19 31 7 17 7 17 18 30 18 30 16 32 16 32 16 33 16 33 7 34 7 34 13 32 13 32 14 33 14 33 3 4 5 3 4 5 1 37 38 1 37 38 1 37 -176.0389 -55.1817 63.218 86.1451 -36.5491 -153.1608 -179.8176 58.9913 -58.6816 0.07 -121.1211 121.2059 -179.9494 0.0461 0.1651 -179.8394 -0.007 -179.9426 -0.0525 179.988 -179.7508 59.0803 -58.5284 -58.4342 -179.6032 62.7881 58.9181 -62.2509 -179.8596 -178.3477 62.1409 -59.6685 -57.1749 -176.6864 61.5042 60.3047 -59.2067 178.9838 -180.0316 0.0279 -0.0273 -179.9678 179.9789 0.0106 -0.0254 180.0063 0.0459 179.9802 179.9894 -0.0763 -179.9897 0.0477 0.0704 -179.8923 -179.9952 -0.1104 0.066 179.9508 -0.0513 -179.7995 179.9125 0.1644 0.0705 -179.9712 -179.9605 -0.0022 -0.0471 -179.9265 -179.2324 0.8882 0.0391 179.7887 179.2465 -1.0038 -127.7484 -6.7048 114.0776 53.047 174.0906 -65.1269 -178.468 64.6132 -61.5968 -57.877 -174.7958 58.9941 64.1867 -52.7321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.6871095999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97399 1.01250 1.08117 0.93017 1.78737 1.79792 1.80199 0.22902 0.22822 0.22796 0.72201 0.85619 0.90700 0.67874 0.88489 0.98435 0.74106 1.22732 0.97805 1.00829 1.07585 0.87403 1.78794 1.79714 1.80948 0.21268 0.21168 0.20962 0.56307 0.67602 0.83547 0.32688 0.59141 0.90131 1.13102 0.86124 1.03031 0.91013 1.41732 1.10497 1.38975 0.49853 0.33028 0.49429 1.13104 0.86124 1.03065 0.91489 1.33861 1.40169 1.16638 0.44945 0.50327 0.36699 1.13104 0.86124 1.03081 0.91476 1.30606 1.34033 1.25946 0.43244 0.46852 0.41998 1.15904 0.83124 0.81232 0.73121 0.95081 0.99583 1.18985 0.10205 0.19735 0.44850 1.15978 0.83026 0.88857 0.76585 1.07887 0.96617 0.87438 0.14991 0.04507 0.27829 1.17430 0.81426 0.73080 0.63515 0.77768 0.90537 0.95233 0.03412 0.12695 0.18685 1.17426 0.81422 0.71950 0.64469 0.84773 0.88730 0.93414 0.06064 0.14912 0.18221 1.17437 0.81396 0.76951 0.26674 0.87701 0.92144 0.78620 -0.09387 -0.06298 0.16486 1.17428 0.81381 0.74756 0.47526 0.90286 0.90762 0.81369 -0.14436 -0.15545 0.18617 1.17434 0.81420 0.71605 0.78343 0.83970 0.85783 0.93569 0.09173 0.17279 0.27372 1.17437 0.81379 0.76317 0.40558 0.92814 0.86683 0.78791 -0.02621 0.09682 0.21129 1.17434 0.81401 0.74808 0.55100 0.93142 0.90654 0.78574 0.14197 0.04048 0.24013 1.17425 0.81412 0.74230 0.53638 0.93542 0.89609 0.82747 0.10434 0.03129 0.26241 1.17428 0.81406 0.75491 0.40225 0.86842 0.92473 0.84048 -0.14841 -0.14748 0.20202 1.17439 0.81388 0.75550 0.58502 0.94382 0.91446 0.75146 0.20993 0.06785 0.19406 1.17436 0.81402 0.74851 0.58901 0.90820 0.93723 0.77289 0.07335 0.19061 0.22641 1.17443 0.81407 0.76842 0.51415 0.87916 0.94386 0.75528 0.15978 0.16417 0.21539 1.17490 0.81367 0.81395 0.36869 0.88270 0.70840 0.68842 0.11060 0.10255 0.08222 1.17436 0.81424 0.72128 0.75400 0.82494 0.92659 0.88644 0.16594 0.21562 0.12061 1.17452 0.81411 0.73980 0.73632 0.75190 0.91091 0.90672 0.13795 0.22789 0.11611 0.51228 0.26593 0.51231 0.26480 0.50995 0.25853 0.51002 0.25970 0.49912 0.18352 0.51090 0.23898 0.51022 0.22969 0.51912 0.28309 0.51581 0.24589 0.50764 0.20085 0.51188 0.22275 0.51705 0.24502 0.50738 0.22261 0.50742 0.20901 0.50900 0.21061 0.51110 0.22250 6.4309 0.4464 0.9849 6.5212 -199.3333 -143.2784 -148.0630 0.1223 3.2022 -0.7008 -35.7750 20.2798 15.4952 0.1223 3.2022 -0.7008 -587.1512 24.0466 -16.3880 -116.1718 12.8886 53.9061 -142.5946 10.3747 -4.7176 -11.3824 -28812.4548 -1626.2098 -592.7422 1002.5690 682.2386 208.4741 -183.2463 -85.6068 -213.5543 -4286.8622 -4116.5800 -379.8427 -166.1773 -45.7634 76.2556 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 0 332.6871095999998 AuxInfo=1/0/N:9,18,14,15,22,8,19,12,21,17,16,11,10,13,20,1,3,4,5,6,7,2/E:(17,18,19)/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:38ClSFFFNN2CCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s2s9;s7s11;s11;s10;;s13s16;s14s16;s7s15;s3s4s5s16;s2;s1s21;s8;s8;s9;s9;s6;s12;s12;s14;s15;s17;s18;s19;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.544323 0.000000 15.624532 11.787986 0.000000 16.273576 12.591436 2.270992 0.000000 15.912700 11.859788 2.261482 2.268584 0.000000 8.830903 5.267831 7.168711 7.530720 7.196795 0.000000 12.415660 9.438171 5.904101 4.989451 5.789878 4.286715 0.000000 7.475737 4.221705 8.623705 8.940656 8.644834 1.468129 5.239914 0.000000 6.587782 2.801965 9.301268 9.908693 9.358026 2.471559 6.655525 1.543050 0.000000 9.930165 6.598047 6.477766 6.509179 6.465728 1.382254 2.904489 2.513325 3.797372 0.000000 11.244963 7.695451 5.053392 5.099513 5.045860 2.469294 2.505598 3.844001 4.922186 1.456979 0.000000 5.140891 1.898784 10.813816 11.358246 10.862828 3.837638 7.771616 2.546667 1.537800 5.046792 6.304586 0.000000 12.378063 9.029359 4.758293 4.219253 4.686108 3.761718 1.391074 4.999089 6.232054 2.485934 1.447616 7.530089 0.000000 11.606391 7.732950 4.278398 4.875622 4.344572 2.957310 3.779240 4.424130 5.123202 2.545503 1.431402 6.628537 2.476768 0.000000 9.988007 7.157982 7.335745 6.997414 7.279378 2.443817 2.459451 2.942405 4.456249 1.414049 2.452457 5.402712 2.779597 3.794123 0.000000 13.932733 10.163863 2.429350 2.435491 2.432402 5.178577 3.692402 6.621987 7.505083 4.301085 2.845172 8.977427 2.453882 2.441541 5.074053 0.000000 13.674238 10.168489 3.565307 2.789975 3.476830 4.948536 2.405286 6.287053 7.402812 3.795794 2.481321 8.778379 1.430386 2.831014 4.209870 1.394832 0.000000 12.955779 9.020306 2.952479 3.743289 3.055359 4.351038 4.241926 5.818357 6.479128 3.815861 2.463670 7.997268 2.852740 1.394536 4.914066 1.430636 2.455478 0.000000 11.290444 8.579222 7.038794 6.304778 6.939656 3.731333 1.349617 4.363597 5.871289 2.454091 2.791783 6.813600 2.325109 4.219591 1.421551 4.778020 3.621728 5.027962 0.000000 15.363096 11.517527 1.424213 1.409044 1.426027 6.645083 4.925257 8.098954 8.917929 5.801296 4.345052 10.411778 3.837074 3.798468 6.541242 1.500409 2.520962 2.516068 6.123912 0.000000 2.804006 1.897485 13.505979 14.194855 13.586352 6.711073 10.646035 5.441466 4.288095 7.943238 9.179948 2.897528 10.425389 9.393259 8.241980 11.790715 11.659106 10.725374 9.633200 13.191680 0.000000 1.903740 2.808721 13.848849 14.602593 14.160295 7.200339 11.017265 5.937158 4.886059 8.384853 9.625364 3.556416 10.836333 9.869360 8.628417 12.233168 12.075279 11.194303 9.988583 13.634452 1.523956 0.000000 7.195794 4.548348 8.946254 9.222408 9.172883 2.122115 5.267114 1.110900 2.184939 2.830007 4.201024 2.781317 5.203801 4.931607 2.919342 6.991800 6.537444 6.298665 4.276957 8.476359 5.523500 5.755335 0.000000 7.603640 4.528939 9.150170 9.245587 8.933064 2.122622 5.264710 1.110772 2.183951 2.828741 4.201008 2.784067 5.203022 4.933487 2.915326 6.992824 6.537210 6.300556 4.272961 8.473894 5.554473 6.221971 1.786523 0.000000 7.149489 2.936818 9.192868 9.832820 9.044711 2.714719 6.897230 2.178439 1.108092 4.040020 4.996110 2.173752 6.351233 5.013190 4.853863 7.410630 7.428967 6.308883 6.226752 8.769889 4.594549 5.443032 3.098453 2.528262 0.000000 6.717737 2.965739 8.985167 9.808026 9.277274 2.712748 6.899921 2.180304 1.107760 4.040646 4.994192 2.172920 6.350985 5.006997 4.858461 7.406212 7.427310 6.302296 6.231665 8.768363 4.559117 4.905235 2.535247 3.098917 1.786764 0.000000 9.052151 5.162616 6.797568 7.430840 6.860839 1.018535 4.869147 2.134888 2.526996 2.078512 2.650021 4.046670 4.080519 2.600141 3.355474 5.008330 5.058991 3.952719 4.531375 6.398283 6.793858 7.314262 2.869939 2.870794 2.517040 2.510982 0.000000 4.676305 2.483886 11.099565 11.621026 11.319547 4.170484 7.847868 2.824290 2.189655 5.260129 6.570902 1.104077 7.716781 7.007388 5.450969 9.289860 9.004602 8.381517 6.821141 10.741932 2.991189 3.179401 2.603708 3.172038 3.097963 2.517289 4.501875 0.000000 5.282839 2.472407 11.271249 11.637472 11.129108 4.165254 7.828243 2.809330 2.193786 5.247881 6.564987 1.104316 7.705741 7.011848 5.426385 9.290485 8.997662 8.387799 6.795234 10.741852 3.056656 3.971567 3.139596 2.589677 2.537807 3.100724 4.507056 1.801000 0.000000 10.931338 6.900228 4.947938 5.835925 5.052912 2.679765 4.699017 4.060340 4.450717 2.816482 2.206870 5.986900 3.482489 1.096515 4.210439 3.422985 3.926929 2.136550 4.922262 4.652094 8.637665 9.139819 4.677389 4.680747 4.250134 4.240506 1.981602 6.441965 6.453008 0.000000 9.162387 6.677287 8.401189 8.085428 8.346161 2.720756 3.416694 2.627262 4.161039 2.190083 3.462309 4.828849 3.869758 4.719444 1.092523 6.155848 5.299416 5.920745 2.171216 7.629070 7.559573 7.923680 2.409819 2.403621 4.686810 4.693722 3.732529 4.780634 4.747802 4.972926 0.000000 14.523587 11.146367 3.878634 2.459127 3.736061 5.890094 2.578368 7.161072 8.360120 4.647795 3.457569 9.686769 2.163416 3.923843 4.803208 2.181090 1.093135 3.459464 3.921564 2.771439 12.579930 12.976022 7.338930 7.338499 8.420113 8.419237 6.086349 9.867984 9.858141 5.019940 5.859111 0.000000 13.346142 9.266972 2.759283 4.095293 2.957123 5.018932 5.335595 6.458587 6.904950 4.707910 3.456568 8.442268 3.946842 2.165841 5.901882 2.192134 3.440958 1.094174 6.103429 2.712649 11.049097 11.530381 6.997089 7.000657 6.640491 6.630873 4.433491 8.881651 8.894297 2.458390 6.867875 4.361123 0.000000 11.504227 9.146585 7.947913 7.023120 7.827259 4.616118 2.076936 5.005203 6.546217 3.441498 3.888680 7.309619 3.309095 5.315889 2.177207 5.730347 4.480094 6.088382 1.096925 7.000919 10.029150 10.344685 4.783646 4.778576 6.967959 6.974677 5.491115 7.227023 7.194996 6.009501 2.482344 4.574630 7.171639 0.000000 2.983268 2.477891 13.632202 14.147737 13.603209 6.622756 10.339314 5.257307 4.331797 7.760929 9.073465 2.829828 10.240520 9.430373 7.899433 11.774160 11.530517 10.794090 9.252454 13.210330 1.102301 2.189703 5.324274 5.166676 4.653546 4.831435 6.847038 2.916465 2.608990 8.763163 7.127120 12.402076 11.206783 9.556598 0.000000 3.035241 2.443653 14.226673 14.975490 14.240097 7.550812 11.563884 6.341196 5.096715 8.819376 10.009803 3.807185 11.289924 10.134800 9.181267 12.553860 12.489431 11.436623 10.580182 13.924810 1.101369 2.183507 6.524593 6.415328 5.219914 5.354838 7.549621 4.048321 3.882536 9.323757 8.527533 13.433517 11.692652 11.000181 1.790643 0.000000 2.440149 3.061065 13.949146 14.862092 14.360331 7.611972 11.547198 6.471460 5.290305 8.847778 9.997984 4.153623 11.260964 10.106456 9.222551 12.486486 12.434161 11.380453 10.594577 13.839805 2.194004 1.098988 6.318962 6.889608 5.795397 5.104754 7.597921 3.839888 4.738748 9.308384 8.603903 13.370749 11.626235 11.023539 3.114510 2.517917 0.000000 2.436693 3.040994 13.250827 13.941900 13.647021 6.611635 10.245634 5.338214 4.480889 7.714095 8.978037 3.216209 10.128238 9.314334 7.875448 11.616724 11.387967 10.647999 9.198450 13.034219 2.200995 1.099996 4.988069 5.685866 5.226161 4.460257 6.816717 2.535408 3.729400 8.660847 7.152528 12.252866 11.050181 9.519081 2.570175 3.116322 1.808132 0.000000 0.6252649 0.0508381 0.0481168 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 74428 LenC2= 10837 LenP2D= 33405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1846.69157930643 -1846.73138490164 -0.039805595204 -1846.97386118661 -0.242476284975 -1846.94626278793 0.027598398686 -1847.01155462846 -0.065291840534 -1847.02121716788 -0.009662539415 -1847.02144438326 -0.000227215388 -1847.02155196138 -0.000107578114 -1847.02156027101 -0.000008309637 -1847.02158087839 -0.000020607376 -1847.02158271968 -0.000001841287 -1847.02158229289 0.000000426788 -1847.02158292548 -0.000000632588 -1847.02158293218 -0.000000006701 -1847.02158293318 -0.000000001006 -1847.02158293328 -0.000000000092 -1847.02158293331 -0.000000000030 -1847.02158293 17 1.840056473572e+03 -8.046392647544e+03 2.513112152932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. 2.53012678e+00 1.75613029e-01 3.87483899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 16 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000008670 0.000006635 0.000001403 -0.000004338 -0.000014927 -0.000002325 -0.000057691 0.000077736 -0.000029150 -0.000056859 -0.000032944 -0.000008037 -0.000038747 0.000024666 0.000053144 0.009250361 0.006714931 0.002763094 -0.000026760 -0.002184441 -0.000650877 0.000730037 0.001065321 0.000401129 0.000090403 -0.000049111 -0.000019930 -0.006989567 0.001597207 -0.000113400 -0.001983125 0.001207286 0.000187735 0.000002107 0.000069411 0.000027214 -0.000105530 0.002266040 0.000663280 0.001078278 -0.001169183 -0.000248195 -0.000398348 -0.009290073 -0.002810206 -0.000104041 0.000217033 0.000025015 -0.001138711 0.000896152 0.000101308 -0.001211557 0.000332426 0.000085744 0.000875588 -0.002428802 -0.000646149 0.000151379 -0.000020115 0.000014220 0.000007713 -0.000001871 0.000001605 0.000007057 0.000000352 0.000003087 -0.000055653 0.000061837 0.000039292 -0.000035192 0.000085825 -0.000000998 0.000017761 0.000008006 -0.000021460 0.000013577 -0.000018076 0.000027737 0.000801704 0.000687695 0.000291793 0.000015107 -0.000003471 -0.000023849 0.000005609 -0.000020338 0.000009050 0.000339219 0.000191255 0.000081921 -0.001158045 -0.000115702 -0.000141450 0.000015896 0.000069319 0.000014122 -0.000072433 0.000002461 -0.000011186 0.000046328 -0.000235392 -0.000067002 -0.000000864 0.000005744 0.000001663 0.000000678 -0.000001101 0.000000471 -0.000000134 -0.000001923 0.000001289 -0.000002535 0.000000134 -0.000001106 0.009290073 0.001671290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1847.02264274676 -1847.02266303319 -0.000020286424 -1847.02266305358 -0.000000020395 -1847.02266311363 -0.000000060053 -1847.02266313144 -0.000000017808 -1847.02266313344 -0.000000002003 -1847.02266313354 -0.000000000098 -1847.02266313361 -0.000000000070 -1847.02266313 8 1.839967524386e+03 -8.042315028492e+03 2.511128589081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695499 -88.102860 -24.304933 -24.298314 -24.296641 -14.049202 -13.996853 -10.150274 -9.982860 -9.973596 -9.968695 -9.957468 -9.956844 -9.954943 -9.950562 -9.945128 -9.944596 -9.941432 -9.938447 -9.936491 -9.930955 -9.920171 -9.174056 -7.703475 -6.999717 -6.986353 -6.986039 -5.726937 -5.722303 -5.712210 -1.184470 -1.111227 -1.102716 -0.896499 -0.867981 -0.802984 -0.789555 -0.770370 -0.746183 -0.723368 -0.714111 -0.697484 -0.669263 -0.647273 -0.616500 -0.603711 -0.584522 -0.573654 -0.566521 -0.552351 -0.529945 -0.514516 -0.510890 -0.501431 -0.484792 -0.468451 -0.468277 -0.454262 -0.434782 -0.424432 -0.416988 -0.413989 -0.412521 -0.406296 -0.396336 -0.390906 -0.387160 -0.383879 -0.383132 -0.374637 -0.373406 -0.359154 -0.358595 -0.355384 -0.353581 -0.342627 -0.339965 -0.338691 -0.328853 -0.325609 -0.321480 -0.311500 -0.298660 -0.263467 -0.261430 -0.252129 -0.248286 -0.216907 -0.210596 -0.200822 -0.094333 -0.073809 -0.050725 -0.027551 -0.021761 0.006465 0.007364 0.018418 0.036065 0.046812 0.058678 0.063854 0.073275 0.080846 0.082937 0.092988 0.102072 0.111052 0.117776 0.120022 0.123350 0.134784 0.138896 0.147973 0.150553 0.154875 0.157316 0.162443 0.171444 0.176545 0.185094 0.188648 0.196471 0.198609 0.210398 0.221263 0.229196 0.232877 0.235173 0.243791 0.249414 0.253743 0.255478 0.263249 0.265554 0.274068 0.276090 0.280828 0.288725 0.289825 0.294467 0.297938 0.311789 0.320585 0.324350 0.332207 0.334985 0.337810 0.348717 0.352363 0.354742 0.362611 0.366187 0.375024 0.382180 0.383270 0.399733 0.400664 0.405243 0.412361 0.422666 0.424789 0.437215 0.443450 0.456153 0.465584 0.484505 0.489665 0.510986 0.533789 0.538134 0.542333 0.565921 0.579171 0.596879 0.604953 0.609778 0.618151 0.625790 0.627423 0.647407 0.667658 0.677433 0.693528 0.703704 0.710706 0.728090 0.745835 0.755826 0.770400 0.776188 0.792343 0.806353 0.814574 0.818930 0.855276 0.864875 0.875919 0.882376 0.897930 0.923193 0.925442 0.945137 0.949882 0.957209 0.969289 0.974883 0.978772 0.995166 1.009994 1.016265 1.026479 1.035650 1.044598 1.060956 1.063254 1.075992 1.086673 1.087545 1.092905 1.122217 1.152164 1.161270 1.168784 1.175970 1.192264 1.226939 1.230782 1.287476 1.339322 1.367831 1.406672 1.420690 1.482819 1.512609 1.769250 1.866602 2.198506 5.125158 5.132841 5.245050 5.893720 5.895631 5.914060 7.380382 8.644202 22.223680 22.395412 22.451340 22.474320 22.476038 22.539605 22.560506 22.566506 22.585722 22.609291 22.623487 22.664305 22.710514 22.720881 22.769124 31.508649 31.551270 52.900101 52.940856 53.066694 191.622697 217.512545 137.017165 121.096307 37.166549 37.167016 37.167117 22.045831 22.045931 15.964815 15.955883 15.958410 15.958822 15.953606 15.957618 15.957377 15.953271 15.955040 15.952880 15.957301 15.954222 15.954317 15.952936 15.953716 21.398442 18.393251 20.480022 20.497391 20.497815 17.453276 17.460629 17.473918 3.299552 3.867846 3.884901 1.808117 1.834882 1.613336 1.968349 1.687960 1.900497 1.917638 1.813691 1.718198 1.818970 2.183604 2.044404 1.573513 1.902260 1.626137 1.565152 1.634418 1.655619 2.449722 2.707183 1.518548 1.631202 0.929941 1.418224 0.995799 1.549759 1.542978 1.343507 1.161738 1.403640 1.516682 1.303244 1.614447 2.597783 2.918061 1.546873 1.445439 1.555025 1.763788 2.782242 2.602447 2.401782 1.271257 3.093120 2.113809 1.784638 1.946368 1.379275 1.258059 1.811745 2.344637 2.308183 1.388186 1.237808 1.877776 1.893063 1.555865 1.639107 1.573991 2.530951 1.703433 1.893427 2.109056 2.000267 1.450447 3.175094 3.909952 0.992828 1.220830 1.077785 1.280256 2.678804 1.386103 1.460290 1.160310 1.196698 1.324370 2.034356 1.809713 1.302780 1.313902 1.385016 1.454904 1.380224 1.377735 1.410374 1.601091 1.467510 1.580509 1.682061 1.681548 1.278212 1.608548 1.566549 1.110286 1.190211 1.433595 1.869969 1.330125 1.173255 1.370428 1.284743 1.498693 1.510007 1.608339 1.889484 1.427845 1.422573 1.486795 1.836835 1.437515 2.089940 2.061723 1.480328 1.516679 1.665578 2.290678 1.740547 1.560697 1.946560 2.168204 2.345564 2.191288 2.170450 1.547295 1.473319 2.294395 2.273574 2.160638 1.557328 2.440222 2.319529 2.404623 1.603517 2.488385 2.334495 1.665555 2.775091 3.066721 2.471717 2.550092 2.522150 3.329729 2.447712 2.390358 2.359153 2.857721 2.687955 2.049097 2.851579 3.109771 2.318935 3.060626 2.460317 2.533525 2.568313 3.253352 2.759849 2.475060 2.957227 2.752584 2.798964 2.865605 2.876847 3.274318 2.866510 2.844586 2.946371 2.965359 2.977220 3.025066 3.427808 2.949114 3.106708 3.023051 2.930806 2.660048 2.920965 2.909293 2.868555 2.702615 2.979536 2.729647 2.633620 2.872278 3.239783 3.015285 3.039554 2.697870 2.926820 3.070332 2.788323 3.233103 2.751498 2.904054 2.781376 2.941782 2.953417 3.080901 3.016415 3.840785 3.753542 6.301245 6.375266 6.459512 13.870514 13.860118 13.874426 16.520390 16.529068 16.564422 29.730372 34.743255 57.408261 57.398366 57.408555 57.406058 57.409691 57.405799 57.398285 57.399050 57.384895 57.407877 57.377578 57.399502 57.392846 57.399097 57.381299 80.070555 80.068895 135.443196 135.436971 135.431816 495.180276 561.695500 1.839967524386D+03 PT11040.900S 2017-12-11T14:51:12.000+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 Cl S F F F N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.071351 0.172705 -0.167835 -0.164218 -0.164642 -0.418198 -0.037145 -0.337821 -0.413816 0.382763 0.278567 -0.659474 -0.021701 -0.333725 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9PZ 10PX 10PY 10PZ 2 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97399 1.01250 1.08116 0.93017 1.78725 1.79801 1.80201 0.22903 0.22822 0.22796 0.72059 0.85731 0.90729 0.67678 0.88676 0.98455 0.74106 1.22732 0.97805 1.00829 1.07583 0.87404 1.78796 1.79738 1.80921 0.21268 0.21164 0.20966 0.56331 0.67922 0.83205 0.32812 0.59678 0.89472 1.13103 0.86124 1.03019 0.91515 1.41437 1.15938 1.33309 0.50174 0.36111 0.46207 1.13102 0.86123 1.03095 0.91018 1.24585 1.30223 1.36382 0.39890 0.43934 0.47624 1.13104 0.86124 1.03063 0.91472 1.39112 1.39291 1.12143 0.48935 0.49224 0.34355 1.15905 0.83124 0.81156 0.73691 0.94662 0.99946 1.18318 0.10636 0.20674 0.44338 1.15979 0.83026 0.88871 0.76787 1.07855 0.96063 0.87697 0.15216 0.05200 0.27321 1.17431 0.81427 0.73097 0.63384 0.77678 0.90669 0.95156 0.03323 0.12757 0.18490 1.17426 0.81422 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0.88754 0.16434 0.21541 0.12237 1.17452 0.81411 0.73981 0.73633 0.74987 0.91186 0.90779 0.13628 0.22756 0.11812 0.51238 0.26679 0.51235 0.26561 0.50996 0.25890 0.51000 0.25905 0.49890 0.18443 0.51093 0.23894 0.51019 0.22996 0.51891 0.28340 0.51595 0.24711 0.50704 0.19697 0.51253 0.22790 0.51670 0.24490 0.50737 0.22283 0.50741 0.20904 0.50900 0.21062 0.51110 0.22236 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 Cl S F F F N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.071445 0.172671 -0.169377 -0.159771 -0.168229 -0.424508 -0.040144 -0.334112 -0.413236 0.374447 0.281138 -0.658922 -0.018277 -0.336019 -0.319302 0.326580 -0.475402 -0.375158 -0.384727 0.253503 -0.603925 -0.516244 0.220824 0.222039 0.231142 0.230947 0.316664 0.250128 0.259846 0.197692 0.236941 0.295991 0.259573 0.238401 0.269806 0.283547 0.280378 0.266541 0.00000 2.47249076e+00 6.64488817e-02 3.54259662e-01 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-0.000003043 -0.000000149 332.6871095999998 AuxInfo=1/0/N:9,18,14,15,22,8,19,12,21,17,16,11,10,13,20,1,3,4,5,6,7,2/E:(17,18,19)/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:38ClSFFFNN2CCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s2s9;s7s11;s11;s10;;s13s16;s14s16;s7s15;s3s4s5s16;s2;s1s21;s8;s8;s9;s9;s6;s12;s12;s14;s15;s17;s18;s19;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000217458 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16ClF3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.6871095999998 0 1 AuxInfo=1/0/N:9,18,14,15,22,8,19,12,21,17,16,11,10,13,20,1,3,4,5,6,7,2/E:(17,18,19)/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:38ClSFFFNN2CCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s2s9;s7s11;s11;s10;;s13s16;s14s16;s7s15;s3s4s5s16;s2;s1s21;s8;s8;s9;s9;s6;s12;s12;s14;s15;s17;s18;s19;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22669.inp" -scrdir="/scratch/" chk=000217458-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 000217458 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 35 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000044 0.116677 0.027949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.117339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.1962485138 268 616 268 90 90 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 38 38 38 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 0 332.6871095999998 AuxInfo=1/0/N:9,18,14,15,22,8,19,12,21,17,16,11,10,13,20,1,3,4,5,6,7,2/E:(17,18,19)/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:38ClSFFFNN2CCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s2s9;s7s11;s11;s10;;s13s16;s14s16;s7s15;s3s4s5s16;s2;s1s21;s8;s8;s9;s9;s6;s12;s12;s14;s15;s17;s18;s19;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.544323 0.000000 15.624533 11.787986 0.000000 16.273577 12.591437 2.270992 0.000000 15.912700 11.859788 2.261481 2.268584 0.000000 8.830903 5.267831 7.168711 7.530720 7.196795 0.000000 12.415661 9.438171 5.904102 4.989451 5.789878 4.286716 0.000000 7.475738 4.221705 8.623706 8.940657 8.644834 1.468129 5.239915 0.000000 6.587783 2.801965 9.301268 9.908693 9.358025 2.471559 6.655525 1.543049 0.000000 9.930165 6.598047 6.477766 6.509180 6.465728 1.382254 2.904489 2.513325 3.797372 0.000000 11.244964 7.695451 5.053392 5.099513 5.045859 2.469294 2.505598 3.844001 4.922186 1.456979 0.000000 5.140892 1.898784 10.813816 11.358246 10.862827 3.837637 7.771616 2.546667 1.537800 5.046791 6.304585 0.000000 12.378064 9.029360 4.758293 4.219253 4.686107 3.761719 1.391075 4.999090 6.232054 2.485935 1.447616 7.530089 0.000000 11.606392 7.732950 4.278397 4.875622 4.344572 2.957310 3.779240 4.424131 5.123202 2.545504 1.431402 6.628537 2.476769 0.000000 9.988007 7.157982 7.335745 6.997415 7.279378 2.443817 2.459451 2.942405 4.456249 1.414048 2.452457 5.402711 2.779597 3.794123 0.000000 13.932733 10.163863 2.429350 2.435492 2.432402 5.178577 3.692402 6.621987 7.505083 4.301085 2.845172 8.977427 2.453882 2.441540 5.074053 0.000000 13.674238 10.168489 3.565306 2.789975 3.476829 4.948537 2.405287 6.287053 7.402812 3.795795 2.481321 8.778378 1.430386 2.831013 4.209871 1.394832 0.000000 12.955780 9.020306 2.952479 3.743290 3.055359 4.351038 4.241925 5.818357 6.479128 3.815861 2.463669 7.997267 2.852740 1.394535 4.914066 1.430635 2.455478 0.000000 11.290444 8.579222 7.038794 6.304779 6.939656 3.731333 1.349617 4.363597 5.871289 2.454091 2.791783 6.813600 2.325109 4.219591 1.421551 4.778020 3.621728 5.027962 0.000000 15.363097 11.517527 1.424213 1.409044 1.426026 6.645084 4.925258 8.098954 8.917929 5.801296 4.345052 10.411778 3.837073 3.798468 6.541242 1.500409 2.520962 2.516068 6.123912 0.000000 2.804006 1.897485 13.505980 14.194856 13.586352 6.711073 10.646036 5.441466 4.288095 7.943238 9.179949 2.897529 10.425390 9.393259 8.241980 11.790715 11.659106 10.725374 9.633200 13.191680 0.000000 1.903741 2.808720 13.848849 14.602593 14.160294 7.200338 11.017265 5.937158 4.886058 8.384853 9.625364 3.556417 10.836334 9.869360 8.628417 12.233167 12.075278 11.194303 9.988582 13.634451 1.523956 0.000000 7.195794 4.548348 8.946254 9.222408 9.172883 2.122115 5.267115 1.110900 2.184938 2.830007 4.201024 2.781317 5.203801 4.931607 2.919342 6.991799 6.537444 6.298665 4.276957 8.476359 5.523500 5.755335 0.000000 7.603640 4.528939 9.150170 9.245588 8.933064 2.122623 5.264710 1.110772 2.183951 2.828741 4.201008 2.784066 5.203022 4.933488 2.915326 6.992824 6.537210 6.300556 4.272960 8.473895 5.554473 6.221971 1.786523 0.000000 7.149490 2.936818 9.192868 9.832820 9.044710 2.714718 6.897230 2.178439 1.108092 4.040020 4.996109 2.173751 6.351233 5.013190 4.853863 7.410630 7.428967 6.308882 6.226752 8.769889 4.594550 5.443032 3.098453 2.528262 0.000000 6.717737 2.965739 8.985167 9.808026 9.277274 2.712747 6.899921 2.180303 1.107759 4.040646 4.994192 2.172920 6.350985 5.006997 4.858460 7.406211 7.427309 6.302295 6.231664 8.768363 4.559118 4.905235 2.535246 3.098917 1.786763 0.000000 9.052151 5.162616 6.797569 7.430840 6.860839 1.018535 4.869147 2.134888 2.526995 2.078512 2.650021 4.046670 4.080520 2.600141 3.355474 5.008330 5.058991 3.952719 4.531375 6.398284 6.793858 7.314262 2.869938 2.870794 2.517039 2.510982 0.000000 4.676306 2.483886 11.099565 11.621026 11.319546 4.170483 7.847868 2.824289 2.189655 5.260129 6.570901 1.104078 7.716781 7.007388 5.450969 9.289859 9.004602 8.381516 6.821140 10.741932 2.991190 3.179401 2.603707 3.172038 3.097963 2.517289 4.501874 0.000000 5.282840 2.472408 11.271249 11.637472 11.129108 4.165254 7.828243 2.809330 2.193787 5.247880 6.564987 1.104316 7.705741 7.011848 5.426385 9.290484 8.997662 8.387799 6.795233 10.741852 3.056656 3.971567 3.139597 2.589676 2.537807 3.100723 4.507056 1.801001 0.000000 10.931339 6.900228 4.947938 5.835925 5.052911 2.679765 4.699018 4.060340 4.450717 2.816482 2.206870 5.986900 3.482490 1.096515 4.210439 3.422984 3.926929 2.136550 4.922261 4.652093 8.637665 9.139819 4.677388 4.680748 4.250134 4.240506 1.981603 6.441965 6.453008 0.000000 9.162387 6.677287 8.401189 8.085428 8.346161 2.720757 3.416695 2.627263 4.161039 2.190083 3.462310 4.828848 3.869758 4.719445 1.092523 6.155848 5.299416 5.920745 2.171215 7.629071 7.559574 7.923680 2.409820 2.403621 4.686810 4.693722 3.732530 4.780634 4.747802 4.972927 0.000000 14.523588 11.146367 3.878634 2.459128 3.736061 5.890094 2.578368 7.161072 8.360120 4.647795 3.457568 9.686768 2.163415 3.923842 4.803207 2.181090 1.093135 3.459464 3.921564 2.771440 12.579930 12.976021 7.338930 7.338498 8.420112 8.419237 6.086349 9.867983 9.858141 5.019940 5.859111 0.000000 13.346143 9.266973 2.759283 4.095293 2.957122 5.018933 5.335595 6.458588 6.904950 4.707910 3.456568 8.442267 3.946842 2.165841 5.901882 2.192134 3.440958 1.094175 6.103429 2.712648 11.049098 11.530381 6.997089 7.000658 6.640491 6.630873 4.433492 8.881651 8.894297 2.458390 6.867875 4.361123 0.000000 11.504227 9.146584 7.947913 7.023120 7.827258 4.616118 2.076936 5.005203 6.546217 3.441497 3.888679 7.309618 3.309094 5.315888 2.177207 5.730347 4.480094 6.088381 1.096924 7.000920 10.029150 10.344685 4.783645 4.778576 6.967958 6.974676 5.491115 7.227022 7.194996 6.009501 2.482343 4.574629 7.171638 0.000000 2.983269 2.477891 13.632202 14.147738 13.603208 6.622756 10.339314 5.257307 4.331797 7.760929 9.073464 2.829828 10.240521 9.430373 7.899433 11.774159 11.530517 10.794090 9.252453 13.210330 1.102301 2.189703 5.324274 5.166676 4.653546 4.831435 6.847037 2.916466 2.608990 8.763162 7.127120 12.402075 11.206783 9.556598 0.000000 3.035241 2.443652 14.226673 14.975490 14.240096 7.550812 11.563884 6.341196 5.096714 8.819376 10.009803 3.807185 11.289924 10.134800 9.181267 12.553859 12.489431 11.436623 10.580181 13.924809 1.101369 2.183507 6.524592 6.415328 5.219914 5.354838 7.549620 4.048321 3.882536 9.323757 8.527533 13.433516 11.692652 11.000180 1.790642 0.000000 2.440150 3.061064 13.949146 14.862092 14.360330 7.611971 11.547198 6.471459 5.290305 8.847778 9.997984 4.153623 11.260964 10.106456 9.222550 12.486485 12.434160 11.380453 10.594576 13.839804 2.194004 1.098988 6.318962 6.889608 5.795396 5.104754 7.597920 3.839889 4.738748 9.308383 8.603903 13.370749 11.626234 11.023538 3.114510 2.517918 0.000000 2.436693 3.040994 13.250827 13.941900 13.647020 6.611634 10.245634 5.338214 4.480888 7.714095 8.978038 3.216209 10.128238 9.314334 7.875448 11.616724 11.387967 10.647998 9.198450 13.034219 2.200995 1.099996 4.988068 5.685866 5.226160 4.460257 6.816716 2.535408 3.729400 8.660847 7.152528 12.252866 11.050181 9.519081 2.570175 3.116321 1.808132 0.000000 C15H16ClF3N2S 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 0 332.6871095999998 AuxInfo=1/0/N:9,18,14,15,22,8,19,12,21,17,16,11,10,13,20,1,3,4,5,6,7,2/E:(17,18,19)/CRV:2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:38ClSFFFNN2CCC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s10;s2s9;s7s11;s11;s10;;s13s16;s14s16;s7s15;s3s4s5s16;s2;s1s21;s8;s8;s9;s9;s6;s12;s12;s14;s15;s17;s18;s19;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6252649 0.0508381 0.0481168 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= 14878 NPrTT= 74428 LenC2= 10837 LenP2D= 33405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1846.69360213044 -1846.73195492230 -0.038352791864 -1846.97161144438 -0.239656522075 -1846.94078761475 0.030823829621 -1847.01188231020 -0.071094695443 -1847.02208517912 -0.010202868918 -1847.02227346963 -0.000188290514 -1847.02238973903 -0.000116269397 -1847.02239873190 -0.000008992873 -1847.02254376478 -0.000145032875 -1847.02254397322 -0.000000208448 -1847.02254401796 -0.000000044732 -1847.02254420016 -0.000000182208 -1847.02254420609 -0.000000005931 -1847.02254420706 -0.000000000961 -1847.02254420703 0.000000000027 -1847.02254420706 -0.000000000031 -1847.02254421 17 1.839968056225e+03 -8.042316368682e+03 2.511129519737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419020. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.28D+02 1.13D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.16D+02 2.21D+00. 114 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.07D+00 8.50D-02. 114 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 6.77D-04 3.32D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.46D-07 4.41D-05. 16 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.66D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.25D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.065 20.380 214.762 -2.391 0.146 111.374 537.015 35.212 472.290 -10.604 -0.122 180.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3026.200S 2017-12-11T15:04:08.000+01:00 -100.69549 -88.10283 -24.30493 -24.29831 -24.29664 -14.04921 -13.99685 -10.15027 -9.98285 -9.97359 -9.96869 -9.95746 -9.95684 -9.95494 -9.95055 -9.94512 -9.94459 -9.94143 -9.93844 -9.93648 -9.93094 -9.92016 -9.17405 -7.70345 -6.99971 -6.98635 -6.98604 -5.72692 -5.72228 -5.71219 -1.18447 -1.11122 -1.10271 -0.89650 -0.86797 -0.80298 -0.78955 -0.77037 -0.74618 -0.72336 -0.71411 -0.69748 -0.66926 -0.64727 -0.61650 -0.60371 -0.58452 -0.57365 -0.56652 -0.55235 -0.52994 -0.51451 -0.51089 -0.50143 -0.48479 -0.46845 -0.46827 -0.45426 -0.43478 -0.42443 -0.41698 -0.41399 -0.41252 -0.40629 -0.39633 -0.39090 -0.38715 -0.38387 -0.38312 -0.37463 -0.37340 -0.35915 -0.35859 -0.35538 -0.35358 -0.34263 -0.33996 -0.33869 -0.32885 -0.32560 -0.32147 -0.31150 -0.29865 -0.26346 -0.26142 -0.25213 -0.24828 -0.21688 -0.21059 -0.20082 -0.09433 -0.07380 -0.05073 -0.02755 -0.02176 0.00647 0.00737 0.01842 0.03607 0.04682 0.05868 0.06385 0.07327 0.08085 0.08294 0.09300 0.10207 0.11107 0.11778 0.12002 0.12335 0.13479 0.13891 0.14798 0.15056 0.15488 0.15733 0.16245 0.17145 0.17656 0.18510 0.18865 0.19648 0.19862 0.21041 0.22126 0.22920 0.23290 0.23523 0.24379 0.24941 0.25376 0.25548 0.26327 0.26557 0.27407 0.27610 0.28083 0.28875 0.28984 0.29448 0.29794 0.31181 0.32060 0.32436 0.33221 0.33499 0.33783 0.34871 0.35238 0.35476 0.36264 0.36620 0.37504 0.38217 0.38327 0.39975 0.40071 0.40525 0.41236 0.42267 0.42480 0.43722 0.44344 0.45618 0.46559 0.48449 0.48967 0.51099 0.53376 0.53814 0.54233 0.56594 0.57920 0.59690 0.60495 0.60979 0.61816 0.62580 0.62742 0.64742 0.66768 0.67744 0.69353 0.70371 0.71071 0.72808 0.74581 0.75583 0.77041 0.77621 0.79235 0.80635 0.81458 0.81893 0.85528 0.86489 0.87592 0.88238 0.89794 0.92320 0.92545 0.94515 0.94991 0.95722 0.96932 0.97489 0.97879 0.99518 1.01001 1.01627 1.02653 1.03566 1.04460 1.06097 1.06326 1.07600 1.08667 1.08754 1.09292 1.12226 1.15216 1.16127 1.16879 1.17599 1.19227 1.22694 1.23076 1.28749 1.33935 1.36783 1.40665 1.42068 1.48283 1.51261 1.76923 1.86659 2.19851 5.12517 5.13286 5.24508 5.89374 5.89565 5.91407 7.38040 8.64420 22.22369 22.39542 22.45135 22.47433 22.47604 22.53961 22.56051 22.56652 22.58573 22.60930 22.62349 22.66431 22.71052 22.72089 22.76913 31.50865 31.55128 52.90011 52.94086 53.06670 191.62272 217.51255 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 Cl S F F F N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.071450 0.172749 -0.169376 -0.159780 -0.168232 -0.424520 -0.040197 -0.334130 -0.413273 0.374427 0.281007 -0.658887 -0.018228 -0.336034 -0.319234 0.326603 -0.475339 -0.375059 -0.384716 0.253449 -0.603980 -0.516243 0.220830 0.222063 0.231152 0.230941 0.316681 0.250114 0.259847 0.197706 0.236895 0.295963 0.259563 0.238415 0.269802 0.283550 0.280377 0.266541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S F F F N N C C C C C C C C C C C C C C C -0.071450 0.172749 -0.169376 -0.159780 -0.168232 -0.107839 -0.040197 0.108764 0.048819 0.374427 0.281007 -0.148926 -0.018228 -0.138328 -0.082338 0.326603 -0.179376 -0.115496 -0.146301 0.253449 -0.050628 0.030676 0.00000 2.46885737e+00 -2.70113965e-01 -2.72895771e-01 3.32064788e+02 2.03800730e+01 2.14762337e+02 -2.39070259e+00 1.45639363e-01 1.11373649e+02 -12.4093 -11.4159 -4.3996 -0.0025 -0.0022 -0.0021 2.1968 3.0864 17.8471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7095 -5.9418 17.3924 26.2532 34.8426 52.9943 68.9493 77.0811 101.0212 113.6013 118.4799 146.4588 148.0627 161.9299 195.0261 198.4855 223.9402 257.0542 275.9161 285.8122 328.5352 343.6705 344.8506 384.9573 401.7350 426.8638 461.7334 482.0589 514.8245 530.0258 546.9229 561.2704 617.4370 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