Gaussian 09 GINC-KIMIK2035 CBGUSER 000284668 EM64L-G09RevD.01 29-Mar-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 388.5451999999998 0 1 AuxInfo=1/0/N:10,24,20,21,16,17,23,19,12,9,13,25,22,18,15,11,14,3,2,1,8,6,7,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClClOOO1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s6s9;s5;s12;s5s7s8;s4;s13;s13;s1s15;s15;s16;s17;s2s19;s18;s20s21;s3s22s23;s9;s10;s10;s10;s8;s12;s12;s16;s17;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22978.inp" -scrdir="/scratch/" chk=000284668.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 000284668 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 18 22 25 11 15 12 14 11 14 9 14 30 10 11 26 27 28 29 13 31 32 16 17 18 19 20 33 21 34 23 22 35 24 36 24 37 25 25 38 39 1.7046 1.7105 1.7102 1.4077 1.3897 1.4679 1.3795 1.1938 1.2138 1.474 1.4 1.0232 1.5238 1.5417 1.1347 1.0992 1.1009 1.0986 1.5014 1.1068 1.1066 1.4033 1.4018 1.4081 1.3971 1.3965 1.0947 1.3981 1.0888 1.3945 1.3979 1.091 1.3992 1.0892 1.3984 1.0887 1.4027 1.4003 1.0935 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 9 14 8 8 8 10 10 11 9 9 9 27 27 28 4 4 6 5 5 5 13 13 31 12 12 16 5 5 7 4 4 18 13 13 20 13 13 21 1 1 15 15 15 22 16 16 24 17 17 24 2 2 19 18 18 25 20 20 21 3 3 22 4 5 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 14 14 30 30 10 11 26 11 26 26 27 28 29 28 29 29 6 9 9 13 31 32 31 32 32 16 17 17 7 8 8 18 19 19 20 33 33 21 34 34 15 23 23 22 35 35 24 36 36 24 37 37 19 25 25 25 38 38 21 39 39 22 23 23 120.1087 116.1183 118.8026 117.1238 119.4799 110.7499 110.4136 109.0187 109.2595 110.5955 106.7254 112.435 110.8042 111.473 107.0642 107.6053 107.1984 122.2438 107.6124 130.1186 109.3357 109.0312 100.506 112.9621 113.8906 110.3213 119.8054 120.2929 119.9007 125.0034 108.2604 126.6338 120.235 117.7645 121.8071 119.9733 119.7347 120.2869 119.907 120.2494 119.8427 118.889 121.2096 119.9 117.7779 120.6331 121.5884 120.0894 119.8582 120.0523 120.1338 119.8593 120.0067 119.3101 119.8034 120.8862 118.7175 120.6244 120.658 119.9939 119.9847 120.0213 119.7702 119.3214 120.9084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 14 14 14 12 12 14 14 14 30 30 30 9 9 30 30 8 8 8 11 11 11 26 26 26 8 8 10 10 26 26 5 5 31 31 32 32 12 12 17 17 12 12 16 16 4 4 19 19 4 4 18 18 13 13 33 33 13 13 34 34 1 1 15 15 15 15 35 35 16 16 36 36 17 17 37 37 2 2 19 19 18 18 38 38 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 15 15 12 12 12 14 14 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 9 18 19 13 31 32 7 8 10 11 26 10 11 26 5 7 5 7 27 28 29 27 28 29 27 28 29 4 6 4 6 4 6 16 17 16 17 16 17 20 33 20 33 21 34 21 34 1 23 1 23 22 35 22 35 24 36 24 36 24 37 24 37 25 38 25 38 2 25 2 25 21 39 21 39 20 39 20 39 3 23 3 23 3 22 3 22 -13.1239 168.5287 -59.1168 125.8449 82.2953 -41.6489 -157.5994 6.1943 -177.2831 146.63 -92.2145 24.7272 -57.4985 63.657 -179.4013 166.909 -16.6407 11.6136 -171.9361 62.6093 -57.1587 -176.4569 -59.2258 -178.9938 61.708 -176.4169 63.8151 -55.4832 -48.684 133.1439 73.3537 -104.8185 -167.0374 14.7905 -85.5869 94.0683 36.0131 -144.3317 162.8964 -17.4484 -179.9541 0.8596 0.3894 -178.7969 179.8418 -0.5014 -0.5033 179.1535 4.6286 -174.9472 179.4617 -0.1141 174.582 -5.1337 -0.3734 179.9109 -0.0264 -179.9384 179.1554 -0.7566 0.2551 -179.9154 -179.4031 0.4264 -179.1727 0.7222 0.3931 -179.7121 -179.6208 0.5822 0.0919 -179.705 -0.2229 179.9026 179.689 -0.1855 0.1083 179.9828 -179.721 0.1535 -0.0745 179.8911 179.7214 -0.313 179.78 -0.1858 -0.1148 179.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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= 18145 NPrTT= 90664 LenC2= 14850 LenP2D= 44701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00327 0.00389 0.00699 0.00879 0.00987 0.01293 0.01540 0.01685 0.01919 0.02027 0.02059 0.02072 0.02085 0.02086 0.02090 0.02098 0.02104 0.02107 0.02111 0.02114 0.02118 0.02121 0.02124 0.02128 0.02174 0.02681 0.03303 0.04472 0.05064 0.05221 0.05637 0.05799 0.06545 0.06931 0.07381 0.08106 0.11774 0.13980 0.15620 0.15788 0.15954 0.15995 0.15999 0.16000 0.16001 0.16004 0.16006 0.16024 0.16050 0.17901 0.18726 0.19468 0.21971 0.22007 0.22081 0.22801 0.23418 0.23557 0.24273 0.24775 0.24826 0.24948 0.24995 0.25002 0.25110 0.25210 0.25345 0.25547 0.26849 0.27672 0.28842 0.30101 0.31045 0.32039 0.32944 0.33148 0.33337 0.33618 0.33835 0.33862 0.34391 0.34439 0.34673 0.34731 0.34911 0.34948 0.34959 0.34992 0.35324 0.35534 0.37554 0.41693 0.41715 0.42026 0.42432 0.43834 0.44369 0.45278 0.45390 0.45418 0.45782 0.45833 0.46011 0.46079 0.46422 0.47917 0.50076 0.52360 0.94052 1.05603 RFO step: Lambda=-2.82858153D-08. 1 2 0.00199899 0.00000086 0.00000041 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.41397 3.41218 3.41159 2.71737 2.67927 2.84395 2.65382 2.33667 2.37974 2.76480 2.60937 1.92994 2.92641 2.90375 2.08441 2.08685 2.08379 2.08655 2.86019 2.08530 2.08067 2.68307 2.67934 2.67134 2.65908 2.66892 2.07076 2.66986 2.07330 2.65832 2.66140 2.06522 2.67425 2.07049 2.67286 2.07069 2.66874 2.66543 2.06493 2.07101 2.07215 2.01008 2.12105 2.08174 2.06119 1.95642 1.94312 1.86947 1.91464 1.92172 1.85526 1.93727 1.90549 1.93186 1.89853 1.89395 1.89599 2.14965 1.89970 2.23284 1.93895 1.87999 1.79600 1.95415 1.95674 1.93046 2.10066 2.10243 2.08004 2.18375 1.90300 2.19629 2.11361 2.07259 2.09525 2.09967 2.07873 2.10468 2.10416 2.08636 2.09266 2.09891 2.08500 2.09920 2.09152 2.08522 2.10645 2.09751 2.09106 2.09461 2.09374 2.09421 2.09523 2.06893 2.11913 2.09513 2.08685 2.10131 2.09501 2.09123 2.09656 2.09539 2.11846 2.06633 2.09839 -0.14849 3.03756 -1.36718 1.83764 1.53380 -0.61227 -2.65234 0.14333 -3.01603 2.30513 -1.82593 0.19544 -1.04974 1.10238 3.12376 3.05704 -0.10248 0.12630 -3.03322 1.03426 -1.05844 3.13852 -1.13381 3.05668 0.97046 3.11347 1.02077 -1.06545 -0.79796 2.39082 1.37783 -1.71658 -2.82806 0.36073 -1.50772 1.62275 0.59505 -2.55766 2.77663 -0.37608 3.12421 -0.00232 -0.00641 -3.13294 -3.12677 0.01142 0.00383 -3.14116 0.04517 -3.08285 3.12272 -0.00530 3.07894 -0.06278 -0.00011 3.14136 0.00488 -3.14097 3.13119 -0.01467 0.00029 -3.13920 -3.13790 0.00581 -3.12209 0.01440 0.00604 -3.14066 -3.13775 0.00471 0.00397 -3.13675 -0.00070 3.13808 -3.13803 0.00075 -0.00188 -3.14066 3.13761 -0.00117 -0.00107 3.13853 3.13962 -0.00396 3.13824 -0.00142 0.00174 -3.13793 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 0.00004 -0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 3.41404 3.41218 3.41159 2.71739 2.67924 2.84389 2.65377 2.33663 2.37969 2.76483 2.60936 1.92991 2.92649 2.90366 2.08438 2.08686 2.08379 2.08655 2.86022 2.08530 2.08067 2.68306 2.67934 2.67130 2.65915 2.66895 2.07076 2.66985 2.07329 2.65834 2.66141 2.06520 2.67424 2.07049 2.67287 2.07069 2.66871 2.66546 2.06489 2.07101 2.07213 2.01012 2.12097 2.08176 2.06132 1.95654 1.94325 1.86932 1.91461 1.92156 1.85535 1.93730 1.90543 1.93186 1.89848 1.89399 1.89602 2.14962 1.89984 2.23274 1.93887 1.88003 1.79603 1.95409 1.95680 1.93047 2.10060 2.10248 2.08005 2.18374 1.90301 2.19629 2.11366 2.07256 2.09523 2.09968 2.07873 2.10468 2.10414 2.08636 2.09267 2.09884 2.08496 2.09931 2.09146 2.08520 2.10653 2.09750 2.09107 2.09461 2.09376 2.09422 2.09520 2.06890 2.11911 2.09517 2.08674 2.10133 2.09511 2.09123 2.09657 2.09539 2.11846 2.06629 2.09844 -0.14882 3.03722 -1.36548 1.83933 1.53428 -0.61171 -2.65182 0.14297 -3.01625 2.30358 -1.82735 0.19411 -1.05098 1.10128 3.12275 3.05682 -0.10256 0.12579 -3.03359 1.03449 -1.05814 3.13883 -1.13380 3.05676 0.97054 3.11349 1.02086 -1.06536 -0.79828 2.39048 1.37772 -1.71671 -2.82832 0.36044 -1.50838 1.62204 0.59436 -2.55841 2.77595 -0.37681 3.12415 -0.00231 -0.00642 -3.13287 -3.12668 0.01149 0.00387 -3.14114 0.04510 -3.08288 3.12266 -0.00532 3.07896 -0.06277 -0.00010 3.14136 0.00487 -3.14096 3.13109 -0.01474 0.00024 -3.13924 -3.13792 0.00578 -3.12204 0.01446 0.00605 -3.14064 -3.13771 0.00472 0.00401 -3.13674 -0.00069 3.13807 -3.13804 0.00073 -0.00185 -3.14062 3.13763 -0.00114 -0.00110 3.13848 3.13963 -0.00397 3.13822 -0.00142 0.00171 -3.13793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.008538 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.147249e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 18 22 25 11 15 12 14 11 14 9 14 30 10 11 26 27 28 29 13 31 32 16 17 18 19 20 33 21 34 23 22 35 24 36 24 37 25 25 38 39 1.8066 1.8056 1.8053 1.438 1.4178 1.505 1.4043 1.2365 1.2593 1.4631 1.3808 1.0213 1.5486 1.5366 1.103 1.1043 1.1027 1.1042 1.5135 1.1035 1.101 1.4198 1.4178 1.4136 1.4071 1.4123 1.0958 1.4128 1.0971 1.4067 1.4084 1.0929 1.4152 1.0957 1.4144 1.0958 1.4122 1.4105 1.0927 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 9 9 14 8 8 8 10 10 11 9 9 9 27 27 28 4 4 6 5 5 5 13 13 31 12 12 16 5 5 7 4 4 18 13 13 20 13 13 21 1 1 15 15 15 22 16 16 24 17 17 24 2 2 19 18 18 25 20 20 21 3 3 22 4 5 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 14 14 30 30 10 11 26 11 26 26 27 28 29 28 29 29 6 9 9 13 31 32 31 32 32 16 17 17 7 8 8 18 19 19 20 33 33 21 34 34 15 23 23 22 35 35 24 36 36 24 37 37 19 25 25 25 38 38 21 39 39 22 23 23 118.7257 115.1694 121.5275 119.2752 118.0975 112.0948 111.3328 107.1127 109.7009 110.1065 106.2989 110.9972 109.1768 110.6875 108.7776 108.5154 108.6321 123.166 108.8449 127.9321 111.0934 107.7154 102.9033 111.9645 112.1132 110.6074 120.3591 120.4602 119.1776 125.1194 109.0338 125.8381 121.1007 118.7509 120.0491 120.3022 119.1027 120.5895 120.5595 119.5396 119.9006 120.2585 119.4617 120.2753 119.8353 119.4741 120.6906 120.1786 119.8088 120.0121 119.9626 119.9895 120.0478 118.5409 121.417 120.0421 119.5679 120.396 120.0354 119.8185 120.124 120.0573 121.3789 118.3919 120.2291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 14 14 14 12 12 14 14 14 30 30 30 9 9 30 30 8 8 8 11 11 11 26 26 26 8 8 10 10 26 26 5 5 31 31 32 32 12 12 17 17 12 12 16 16 4 4 19 19 4 4 18 18 13 13 33 33 13 13 34 34 1 1 15 15 15 15 35 35 16 16 36 36 17 17 37 37 2 2 19 19 18 18 38 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 15 15 12 12 12 14 14 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 6 9 18 19 13 31 32 7 8 10 11 26 10 11 26 5 7 5 7 27 28 29 27 28 29 27 28 29 4 6 4 6 4 6 16 17 16 17 16 17 20 33 20 33 21 34 21 34 1 23 1 23 22 35 22 35 24 36 24 36 24 37 24 37 25 38 25 38 2 25 2 25 21 39 21 39 20 39 20 39 3 23 3 23 3 22 3 -8.508 174.0395 -78.3337 105.289 87.8804 -35.0807 -151.9678 8.212 -172.8058 132.0742 -104.6184 11.1981 -60.1455 63.162 178.9784 175.1555 -5.8714 7.2365 -173.7905 59.2585 -60.6443 179.8241 -64.9625 175.1347 55.603 178.3885 58.4857 -61.0459 -45.7199 136.9839 78.9436 -98.3526 -162.0356 20.6681 -86.3862 92.9768 34.0938 -146.5433 159.0894 -21.5476 179.0038 -0.1332 -0.3673 -179.5043 -179.1508 0.6545 0.2196 -179.975 2.588 -176.6343 178.9188 -0.3036 176.4102 -3.597 -0.0063 179.9865 0.2799 -179.9643 179.4039 -0.8403 0.0165 -179.8627 -179.7882 0.3326 -178.8826 0.8248 0.3459 -179.9466 -179.7801 0.27 0.2272 -179.7227 -0.0403 179.7985 -179.7956 0.0432 -0.1075 -179.9464 179.7717 -0.0672 -0.0613 179.8247 179.8872 -0.2269 179.8079 -0.0814 0.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.5451999999998 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0.92115 0.80338 0.74382 1.22403 0.97450 1.00964 1.09180 0.91804 1.80127 1.78535 1.80226 0.22701 0.22813 0.22718 0.90960 0.70938 0.91951 0.88988 0.55337 0.92969 1.13225 0.85939 0.93881 0.89578 1.25145 1.07631 1.14126 0.44239 0.27702 0.29437 1.13233 0.85934 0.94789 0.87629 1.03144 1.24014 1.17209 0.21264 0.43738 0.35461 1.13247 0.85914 0.97931 0.82741 1.06667 1.18592 1.15704 0.32653 0.33009 0.25817 1.13242 0.85927 0.96797 0.83769 1.24860 1.10509 1.07013 0.41062 0.40062 0.22666 1.15915 0.83118 0.82279 0.72400 0.94133 1.19388 0.97607 0.11337 0.45895 0.15700 1.17432 0.81409 0.72784 0.62451 0.81909 0.86886 0.91533 0.02648 0.05247 0.15626 1.17420 0.81430 0.72580 0.69400 0.91407 0.89145 0.92388 0.19301 0.17535 0.20573 1.17463 0.81378 0.80944 0.25614 0.78367 0.86902 0.79707 0.13230 0.07949 0.08711 1.17438 0.81407 0.74346 0.70957 0.72279 0.91205 0.97189 0.08447 0.11777 0.25521 1.17435 0.81399 0.75929 0.34386 0.79386 0.90030 0.91566 0.20260 -0.16492 -0.22052 1.17444 0.81433 0.80188 0.11570 0.85401 0.79334 0.85626 0.06075 0.13358 0.09176 1.17434 0.81397 0.77040 0.23466 0.89851 0.77765 0.89274 -0.13779 -0.11516 0.06184 1.17438 0.81399 0.75474 0.55521 0.76062 0.94884 0.91544 0.22437 0.10426 0.11368 1.17438 0.81404 0.75498 0.53339 0.77243 0.92571 0.92687 0.24350 0.05530 0.20750 1.17428 0.81390 0.74456 0.65207 0.82774 0.95303 0.84739 0.05064 0.15014 0.16205 1.17431 0.81405 0.75097 0.52606 0.87341 0.93033 0.83969 0.14140 0.13035 0.18836 1.17438 0.81411 0.75582 0.51551 0.76813 0.92392 0.93057 0.23908 -0.03011 0.15603 1.17438 0.81413 0.75606 0.50875 0.77033 0.93445 0.91770 0.22800 0.08085 0.04365 1.17430 0.81394 0.74656 0.60760 0.82545 0.94925 0.84359 0.03532 -0.03772 0.13661 1.17433 0.81404 0.75039 0.50578 0.87032 0.93187 0.83232 0.06437 0.09904 0.14242 1.17440 0.81414 0.75694 0.51909 0.76592 0.94292 0.90909 0.22031 0.13175 0.00158 1.17430 0.81395 0.74553 0.62924 0.90872 0.82144 0.88752 0.08767 -0.09602 0.16182 0.49331 0.22585 0.51063 0.26096 0.50841 0.23966 0.51035 0.25407 0.48635 0.18146 0.50879 0.24868 0.51386 0.26443 0.51065 0.20214 0.51953 0.24197 0.50692 0.20806 0.51886 0.24522 0.51954 0.25061 0.50655 0.21271 0.51936 0.24749 0.4559 -0.6399 2.3380 2.4665 -165.9665 -153.3137 -167.4372 11.5671 3.3268 -7.6406 -3.7274 8.9255 -5.1981 11.5671 3.3268 -7.6406 52.2320 -177.7687 -165.1439 13.1047 -86.4355 -27.6247 27.1392 -52.5023 -61.6225 8.0122 -8965.1160 -5017.7184 -1819.8418 853.2311 1314.4297 1046.8896 -601.0614 1151.1965 -614.0406 -2336.1839 -1768.3560 -1192.0920 -228.2539 429.7792 351.6191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.5451999999998 AuxInfo=1/0/N:10,24,20,21,16,17,23,19,12,9,13,25,22,18,15,11,14,3,2,1,8,6,7,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClClOOO1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s6s9;s5;s12;s5s7s8;s4;s13;s13;s1s15;s15;s16;s17;s2s19;s18;s20s21;s3s22s23;s9;s10;s10;s10;s8;s12;s12;s16;s17;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427398 0.000000 5.534942 3.293482 0.000000 3.076520 5.194441 6.036730 0.000000 4.537809 9.498225 9.625532 4.510114 0.000000 3.628972 6.051255 6.676792 2.354185 5.434687 0.000000 4.700847 9.726877 9.915138 4.593991 2.364908 4.397873 0.000000 4.091140 7.908349 8.584780 2.745415 2.267959 3.571436 2.351320 0.000000 4.344082 7.374331 8.324839 2.419985 3.660215 2.495216 2.894357 1.463072 0.000000 5.665145 7.420193 8.945922 3.095601 4.675059 3.381614 4.127027 2.498628 1.548589 0.000000 3.421584 6.094116 6.889864 1.437972 4.477908 1.236515 3.823868 2.477378 1.536599 2.522619 0.000000 5.171128 10.726476 10.509969 5.808782 1.504956 6.475260 2.793838 3.648365 4.920434 6.033311 5.676785 0.000000 4.483990 10.523847 9.853097 5.926518 2.489023 6.507348 3.447563 4.335659 5.488847 6.803283 5.873926 1.513545 0.000000 4.258215 9.029233 9.333235 3.855117 1.404342 4.306008 1.259304 1.380817 2.481940 3.656102 3.437211 2.456577 3.237748 0.000000 2.799256 4.087285 4.620482 1.417811 5.558302 2.808645 5.704291 4.067099 3.754901 4.416972 2.457171 6.731316 6.572156 5.026224 0.000000 4.126230 10.444084 9.584963 5.940827 3.308150 6.034867 3.306064 4.609732 5.461034 6.918834 5.658261 2.545380 1.419820 3.504645 6.476433 0.000000 4.792981 10.688640 9.774934 6.504132 3.367208 7.396075 4.781808 5.259099 6.490138 7.754439 6.723044 2.544967 1.417844 4.364071 6.960605 2.447244 0.000000 1.806596 4.621024 4.084791 2.465568 5.651635 3.368230 5.844497 4.619770 4.531004 5.500062 3.240144 6.583387 6.109909 5.260766 1.413610 5.880360 6.357147 0.000000 4.109917 2.770167 4.119142 2.430931 6.797759 3.620795 6.965490 5.163695 4.688777 4.967218 3.419484 8.044160 7.941695 6.263627 1.407125 7.882325 8.272538 2.443435 0.000000 4.101501 10.525069 9.228372 6.519510 4.550538 6.538499 4.565904 5.691364 6.429169 7.940275 6.331830 3.843432 2.456446 4.744661 6.771650 1.412334 2.823725 5.906067 8.150463 0.000000 4.776033 10.771592 9.429233 7.040502 4.596480 7.816040 5.728238 6.232227 7.326762 8.681234 7.302649 3.845295 2.458316 5.413527 7.240104 2.828459 1.412828 6.385068 8.532338 2.448233 0.000000 4.622090 1.805648 2.812245 3.721775 7.908938 4.665218 8.130001 6.446803 6.022630 6.367254 4.667231 9.062175 8.779413 7.456171 2.436249 8.657233 8.965418 2.815646 1.408352 8.719652 9.029614 0.000000 2.782548 4.123224 2.769536 3.747854 6.949548 4.471019 7.191546 6.021058 5.901002 6.792271 4.538016 7.794694 7.164834 6.636111 2.445864 6.882798 7.236501 1.406723 2.827432 6.667580 7.036127 2.447365 0.000000 4.441311 10.689800 9.147860 7.047685 5.082490 7.423597 5.640725 6.420462 7.300573 8.765761 7.125738 4.353581 2.840119 5.572752 7.149434 2.450874 2.448004 6.163615 8.472823 1.415150 1.414416 8.907471 6.747648 0.000000 4.097055 2.813043 1.805334 4.231780 7.974438 5.018106 8.226914 6.807621 6.532315 7.158873 5.120036 8.952511 8.438826 7.614883 2.815430 8.219947 8.506243 2.434448 2.443218 8.065219 8.360725 1.412234 1.410487 8.137817 0.000000 4.717628 8.173969 8.964728 3.324597 3.892873 2.632974 2.413616 2.075322 1.103021 2.188418 2.128175 4.916481 5.482407 2.522063 4.535066 5.256516 6.644993 5.140280 5.517725 6.256533 7.464232 6.793551 6.489777 7.295140 7.208679 0.000000 5.707459 6.828242 8.549250 2.855028 4.864700 3.815254 4.816504 2.773967 2.200727 1.104315 2.820674 6.324191 7.070834 4.094870 4.110127 7.333039 7.858156 5.316271 4.482529 8.308415 8.778626 5.884302 6.544241 8.984493 6.780296 3.109545 0.000000 6.440320 8.478313 10.007518 4.069388 4.632964 4.318430 4.064012 2.755956 2.176215 1.102694 3.475512 5.916591 6.891701 3.671375 5.439559 7.101380 7.904778 6.461153 6.033162 8.250302 8.954033 7.438349 7.790407 9.109822 8.212816 2.504768 1.794270 0.000000 6.128384 7.272313 8.974003 3.509987 5.665036 3.233867 4.811908 3.449687 2.196678 1.104157 2.739819 6.970525 7.662878 4.536635 4.650540 7.626975 8.655280 5.790282 5.013146 8.576491 9.505781 6.363781 6.992998 9.470701 7.235614 2.544862 1.792512 1.792508 0.000000 4.077162 7.508280 8.247302 2.560954 2.362747 4.037704 3.230792 1.021278 2.155210 2.838429 2.837036 3.853145 4.499670 2.068332 3.816697 4.989019 5.179387 4.423169 4.832299 5.994095 6.156824 6.091433 5.774741 6.517210 6.488131 3.002237 2.701687 3.163402 3.851694 0.000000 5.740503 11.321014 11.182102 6.258293 2.119732 6.578625 2.404959 3.887546 4.978104 6.069833 5.877916 1.103494 2.181266 2.545106 7.265701 2.731638 3.409442 7.173897 8.585932 4.116690 4.596145 9.659512 8.428547 4.879282 9.589713 4.743559 6.531421 5.833247 6.935465 4.329606 0.000000 5.976429 11.305127 11.141391 6.486949 2.053591 7.391833 3.751379 4.304515 5.674993 6.625924 6.500473 1.101045 2.181231 3.269395 7.417152 3.446091 2.687108 7.309518 8.673785 4.620835 4.087761 9.687898 8.488980 4.878634 9.605927 5.771507 6.804216 6.419182 7.629910 4.322874 1.812530 0.000000 4.360782 10.510733 9.858236 5.823924 3.347936 5.572623 2.586472 4.314118 4.974976 6.430337 5.285311 2.740023 2.174880 3.146106 6.484185 1.095797 3.436636 6.030938 7.881928 2.184168 3.924188 8.747876 7.123204 3.447306 8.415805 4.576515 6.989800 6.560035 7.058786 4.899643 2.535491 3.773564 0.000000 5.444494 10.947220 10.190193 6.818830 3.462692 7.976025 5.286075 5.486459 6.834143 7.954283 7.173352 2.748461 2.178962 4.689093 7.329742 3.441223 1.097141 6.843485 8.571662 3.920863 2.178350 9.291036 7.727062 3.441723 8.913777 7.098178 7.949312 8.036936 8.928068 5.250644 3.722747 2.456010 4.341224 0.000000 4.964289 2.901788 4.991195 2.643837 7.038334 3.828028 7.168970 5.207596 4.603513 4.533654 3.528763 8.387217 8.469340 6.442876 2.165099 8.482675 8.876057 3.430401 1.092869 8.891382 9.271256 2.179216 3.920249 9.278319 3.438225 5.484690 3.937405 5.582431 4.486188 4.864799 8.879204 8.975828 8.404381 9.106880 0.000000 4.329883 10.666409 9.245521 6.847701 5.350764 6.512963 4.934155 6.206504 6.732153 8.274790 6.512493 4.719494 3.447349 5.305068 7.011879 2.175689 3.919376 6.087329 8.365206 1.095655 3.441624 8.870132 6.761393 2.180411 8.157675 6.441080 8.726504 8.632451 8.793328 6.614995 4.825884 5.578270 2.514675 5.016515 9.137013 0.000000 5.421019 11.095264 9.599345 7.709696 5.419687 8.659737 6.752280 7.069053 8.200550 9.504847 8.119243 4.721732 3.449451 6.340946 7.799228 3.924213 2.178165 6.893283 9.016434 3.442081 1.095760 9.405183 7.395548 2.180220 8.670481 8.421121 9.508845 9.798809 10.351996 6.875107 5.541054 4.781891 5.019939 2.507461 9.784798 4.348350 0.000000 2.917162 4.986956 2.888169 4.635891 7.309341 5.192259 7.568958 6.654118 6.640850 7.664530 5.323838 7.972530 7.150300 7.086673 3.438183 6.782305 7.104802 2.174488 3.920139 6.347549 6.694946 3.436978 1.092712 6.301053 2.174028 7.138173 7.478063 8.625563 7.899630 6.443813 8.622316 8.669932 7.118664 7.661993 5.012961 6.377278 6.980394 0.000000 4.888760 10.952859 9.101901 7.720610 6.142107 8.022403 6.620035 7.361756 8.158494 9.641154 7.834473 5.449508 3.936050 6.581136 7.648370 3.443864 3.441409 6.524562 8.915286 2.181842 2.180464 9.195008 6.900593 1.095932 8.284239 8.153332 9.843867 10.050213 10.294214 7.441240 5.955710 5.955041 4.354042 4.347212 9.795802 2.513197 2.512001 6.294553 0.000000 0.2593546 0.0935146 0.0741053 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= 280 280 280 281 281 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 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= 18145 NPrTT= 90664 LenC2= 14397 LenP2D= 43029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.40D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 276 276 276 276 276 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2390.01930204530 -2389.94477347200 0.074528573294 -2390.27765988648 -0.332886414475 -2390.34940196438 -0.071742077904 -2390.47773097061 -0.128329006223 -2390.48190139835 -0.004170427745 -2390.48298654539 -0.001085147041 -2390.48321702688 -0.000230481493 -2390.48324709533 -0.000030068442 -2390.48336570577 -0.000118610442 -2390.48337534117 -0.000009635402 -2390.48337199839 0.000003342781 -2390.48337655900 -0.000004560609 -2390.48337667113 -0.000000112133 -2390.48337667825 -0.000000007121 -2390.48337667841 -0.000000000156 -2390.48337667848 -0.000000000074 -2390.48337667845 0.000000000035 -2390.48337668 18 2.383384518313e+03 -1.094757090336e+04 3.519347326286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 939524096 MDV= 939336379 LenX= 939336379 LenY= 939244734 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. 1.79351744e-01 -2.51736776e-01 9.19849427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045636750 0.001986097 -0.025157002 -0.040359299 0.003236346 0.028623190 -0.013207149 0.047384493 0.006633245 0.003851405 -0.010100028 0.018216284 -0.006803636 -0.003278018 0.016874646 -0.027632201 0.022132097 -0.063342519 0.011623302 -0.006778181 -0.062059242 -0.000106536 0.002536252 -0.014990059 0.008107277 -0.000458777 -0.013578425 -0.005707875 -0.012170841 0.002880901 0.024859611 -0.035556593 0.040791029 0.010111790 -0.004196928 0.006040458 0.007546805 -0.009118052 0.002761261 -0.027034536 -0.005628307 0.058177039 -0.004784184 0.002107948 0.003641257 -0.000875318 -0.006949883 -0.010417382 0.001572260 0.000237304 0.005348185 -0.028510866 0.002428834 0.018017440 0.002992550 0.000659287 -0.001715439 -0.003027891 0.002362368 -0.009233621 0.001248779 0.007875927 0.007380806 0.021794709 -0.007796169 -0.015614122 0.000948282 0.003131607 -0.001861769 -0.000918064 0.010041198 -0.003492156 0.013066042 -0.025741786 -0.007764732 -0.003565706 0.005330574 0.018245822 -0.000571570 0.003361850 0.002857436 0.003200760 -0.000425973 -0.001382806 -0.003154660 0.000647872 -0.002956421 0.003540311 0.000269892 -0.001189312 -0.000399560 0.001850140 0.000346169 0.003828981 0.004010915 -0.005385864 0.001097094 -0.000188317 0.000669895 0.001938026 -0.001880817 0.004667867 0.000215817 -0.000710956 0.000134209 -0.000996746 0.000937658 -0.004149112 0.001033265 0.003897682 0.002937870 -0.000338624 -0.000197825 0.000470127 -0.000219395 0.004751108 -0.001425152 0.063342519 0.016120729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2390.51456109735 -2390.51459264492 -0.000031547575 -2390.51459197061 0.000000674317 -2390.51459281650 -0.000000845896 -2390.51459286795 -0.000000051446 -2390.51459287820 -0.000000010254 -2390.51459287938 -0.000000001171 -2390.51459287945 -0.000000000077 -2390.51459287935 0.000000000099 -2390.51459288 9 2.381873718989e+03 -1.073168181004e+04 3.412261364250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 939524096 MDV= 939336379 LenX= 939336379 LenY= 939244734 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729558 -100.729122 -100.729117 -18.841345 -18.801612 -18.795808 -18.750913 -14.039919 -10.058646 -10.050279 -10.011368 -10.003510 -10.003039 -10.000304 -9.979114 -9.958412 -9.957855 -9.956681 -9.918866 -9.915172 -9.911623 -9.911553 -9.910936 -9.909294 -9.906380 -9.208178 -9.208023 -9.207976 -7.034419 -7.034272 -7.034268 -7.019988 -7.019894 -7.019873 -7.019595 -7.019269 -7.019245 -1.043160 -1.008866 -0.975102 -0.928514 -0.870489 -0.860475 -0.822683 -0.801163 -0.781541 -0.774249 -0.737159 -0.712901 -0.701702 -0.685902 -0.677758 -0.638317 -0.627657 -0.602130 -0.588284 -0.558693 -0.550659 -0.542107 -0.530165 -0.504599 -0.490678 -0.476754 -0.472235 -0.462192 -0.444583 -0.439395 -0.431592 -0.421935 -0.420848 -0.419052 -0.417102 -0.406678 -0.397282 -0.392042 -0.389740 -0.380173 -0.378002 -0.375681 -0.367831 -0.366411 -0.360305 -0.352041 -0.342110 -0.339031 -0.329476 -0.318557 -0.314506 -0.311611 -0.303581 -0.297689 -0.296464 -0.291605 -0.289746 -0.282306 -0.270616 -0.254623 -0.251783 -0.238254 -0.235891 -0.229892 -0.228153 -0.224694 -0.083994 -0.079143 -0.074852 -0.068187 -0.051529 -0.041563 -0.035905 -0.012640 -0.003582 0.041630 0.051857 0.058370 0.084167 0.090723 0.094835 0.097413 0.099656 0.102184 0.112347 0.124562 0.126946 0.131444 0.136080 0.142048 0.147222 0.148452 0.154366 0.157387 0.159213 0.165950 0.174423 0.176097 0.182700 0.188035 0.202225 0.209226 0.220286 0.222740 0.227838 0.239706 0.244064 0.256837 0.260950 0.261963 0.270763 0.274583 0.278893 0.280488 0.288350 0.301429 0.305893 0.313419 0.315075 0.320723 0.323411 0.330603 0.334163 0.336091 0.340421 0.343351 0.353244 0.354427 0.358107 0.360067 0.362124 0.366779 0.368880 0.375347 0.382199 0.386209 0.393369 0.395852 0.399790 0.406792 0.413278 0.418207 0.423893 0.436838 0.442735 0.463124 0.471919 0.474872 0.482687 0.488187 0.492136 0.500973 0.506999 0.512811 0.518169 0.531799 0.550314 0.571567 0.573242 0.588795 0.601515 0.608073 0.612094 0.614119 0.623313 0.626939 0.636905 0.652242 0.659021 0.670216 0.674914 0.692279 0.697785 0.702000 0.707859 0.721749 0.730704 0.732466 0.759052 0.765913 0.785484 0.796049 0.811281 0.817600 0.825713 0.839904 0.850114 0.860654 0.867322 0.872873 0.894135 0.901837 0.910824 0.916201 0.926041 0.937760 0.952269 0.961564 0.969421 0.986864 1.005290 1.010279 1.016717 1.033994 1.046754 1.054320 1.080163 1.093938 1.110339 1.116278 1.121044 1.139967 1.166173 1.173872 1.198011 1.216645 1.250304 1.257574 1.289394 1.323113 1.358429 1.381892 1.455862 1.483431 1.655681 1.690158 1.739128 1.748808 5.833251 5.836168 5.867684 5.872096 5.874087 5.897065 5.912919 5.922639 5.939339 8.699559 8.844089 8.887566 22.218243 22.292374 22.353639 22.391706 22.459576 22.518358 22.537776 22.550778 22.565009 22.592494 22.604001 22.615504 22.636128 22.650595 22.670055 22.737521 22.771809 31.472200 41.506103 41.519123 41.524964 41.539949 217.590941 217.751426 217.803017 137.016873 137.016852 137.016870 29.115024 29.116197 29.116232 29.117638 22.045312 15.956540 15.959335 15.956174 15.956288 15.955680 15.955289 15.957996 15.957992 15.954009 15.953733 15.955429 15.956404 15.956193 15.955084 15.956112 15.955893 15.954734 21.398703 21.398310 21.398269 20.479051 20.478585 20.478632 20.498367 20.497928 20.497967 20.498370 20.498231 20.498354 2.495716 2.406860 2.803481 2.755285 1.996941 1.918515 2.474937 2.731581 1.509890 2.515059 1.712439 1.996536 1.682702 2.331796 1.608117 1.642605 1.862750 1.554537 1.751288 1.712321 1.430408 1.878187 1.611590 1.548125 1.423348 1.711492 1.757418 1.154285 1.842009 1.413708 1.740986 1.768111 1.526951 1.708372 1.491388 1.484358 1.543647 1.898456 1.908486 1.614554 1.608503 1.382875 1.639592 1.539824 1.444223 1.637142 1.346460 1.780837 1.170409 2.019766 1.471515 1.722445 2.302792 1.548676 2.414813 2.412844 2.185371 2.549195 2.327592 1.774560 2.258124 2.058795 2.238500 1.169032 1.689373 1.889711 1.771318 1.913003 2.035196 2.622618 1.566784 1.388472 2.804587 2.406889 2.954106 2.264966 2.111975 2.028993 1.487409 1.600418 1.262405 1.478252 1.665521 1.522449 1.393446 1.567527 1.279572 1.472234 1.198939 1.709095 1.616855 1.191366 1.389956 1.440328 1.368023 1.472725 1.577258 1.583538 1.384247 1.750293 1.815806 1.402138 1.126210 1.495922 1.227270 1.564123 1.403221 1.524499 1.290945 1.885876 1.439439 1.585755 1.442603 1.513157 2.044647 1.414905 1.694076 1.728305 1.583998 1.685100 1.732651 1.965340 2.007721 2.066709 1.867558 1.825632 2.015900 1.673324 1.998654 1.879232 1.745574 1.924101 1.903595 2.201498 1.851396 1.807306 1.983416 1.736513 1.719054 2.041416 1.835516 1.776015 1.970580 1.988740 2.113107 2.262980 2.074898 2.658552 2.018493 2.240084 2.493699 2.219933 2.426849 2.619181 2.541992 2.129102 2.848823 2.339692 2.588234 2.607171 2.376948 2.730457 2.388943 2.284517 2.929501 2.928218 2.776542 2.264219 2.778887 2.561345 2.350412 2.803099 3.026780 2.690139 2.829073 2.823921 2.838720 2.493499 2.745202 2.749113 2.636242 2.724363 2.682310 2.899235 2.777519 2.882727 2.870759 2.795356 2.667587 2.924409 2.846714 2.920778 2.946758 2.949629 2.945489 2.936899 2.919650 2.931171 2.848991 2.991609 2.936979 2.931488 3.191679 3.080984 2.991543 3.074148 2.629924 2.806526 2.871173 2.703392 2.718532 3.435305 3.269813 2.669463 3.417360 2.989580 2.915367 2.989458 3.026126 2.737485 3.270849 3.142106 3.557274 2.931233 5.124605 5.172045 5.242583 5.389883 16.525009 16.518541 16.514552 16.532978 16.552298 16.574507 16.548606 16.540224 16.509191 34.818071 34.886080 34.916565 57.405107 57.409169 57.400344 57.400565 57.406040 57.409805 57.407674 57.406575 57.404637 57.398431 57.394020 57.383422 57.395356 57.386877 57.395582 57.384739 57.381224 80.074281 105.845387 105.845188 105.841036 105.845252 561.819342 561.995150 562.051252 2.381873718989D+03 PT8594.200S 2018-03-29T14:57:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.073579 0.049304 0.055537 -0.309033 -0.264149 -0.122749 -0.259079 -0.377728 -0.179255 -0.711806 0.197342 -0.505644 0.481533 0.303946 0.628837 -0.365511 -0.408098 -0.375812 -0.368941 -0.247459 -0.228301 -0.094906 -0.184885 -0.236133 -0.134161 0.280836 0.228414 0.251932 0.235580 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5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74385 1.22398 0.97515 1.00949 1.09552 0.93095 1.78421 1.80361 1.79907 0.22863 0.22682 0.22764 0.68874 0.93871 0.87581 0.59454 0.94212 0.88686 0.74385 1.22400 0.97489 1.00985 1.09454 0.92263 1.78470 1.80387 1.79864 0.22870 0.22690 0.22788 0.69405 0.94148 0.86849 0.61186 0.94699 0.88842 0.74385 1.22400 0.97488 1.00988 1.09472 0.92165 1.79896 1.78568 1.80257 0.22740 0.22855 0.22752 0.87746 0.70750 0.91911 0.86477 0.61981 0.95784 1.13235 0.85931 0.94413 0.91080 1.23573 1.06941 1.12782 0.43399 0.28497 0.32133 1.13241 0.85930 0.95060 0.89309 1.00163 1.25222 1.15864 0.20977 0.46108 0.36904 1.13256 0.85908 0.98346 0.84830 1.06970 1.18094 1.11975 0.32353 0.36980 0.27314 1.13251 0.85921 0.97070 0.85888 1.26521 1.09204 1.02908 0.44025 0.41256 0.23977 1.15909 0.83124 0.82082 0.70215 0.94328 1.19342 0.99455 0.09671 0.45539 0.17409 1.17431 0.81408 0.73047 0.61711 0.80612 0.86532 0.94205 0.02023 0.05548 0.16129 1.17424 0.81432 0.72667 0.69771 0.91685 0.87724 0.91692 0.19768 0.16371 0.19449 1.17476 0.81380 0.81433 0.26879 0.79281 0.83142 0.77697 0.12365 0.09616 0.07624 1.17441 0.81407 0.74274 0.71619 0.71504 0.91977 0.95703 0.09265 0.11445 0.23372 1.17440 0.81404 0.75863 0.36606 0.79870 0.89042 0.89895 0.17367 -0.16297 -0.18191 1.17452 0.81436 0.80198 0.12962 0.83994 0.78193 0.84664 0.06265 0.14678 0.08541 1.17438 0.81400 0.76868 0.27482 0.88496 0.79075 0.87114 -0.14768 -0.14366 0.11961 1.17441 0.81403 0.75502 0.56663 0.77033 0.93414 0.90150 0.22694 0.09370 0.13144 1.17441 0.81406 0.75492 0.54523 0.78036 0.91712 0.90779 0.23662 0.05867 0.19876 1.17443 0.81392 0.74026 0.71148 0.78549 0.93937 0.83040 0.02436 0.10248 0.20239 1.17434 0.81406 0.75350 0.52754 0.88169 0.93520 0.81341 0.08389 0.14108 0.20284 1.17442 0.81415 0.75592 0.52404 0.77612 0.91389 0.91348 0.22634 -0.01531 0.15063 1.17442 0.81416 0.75593 0.52026 0.78002 0.92272 0.90132 0.22465 0.06431 0.06686 1.17443 0.81398 0.74168 0.65967 0.78667 0.93343 0.83323 0.00760 -0.07407 0.18434 1.17435 0.81405 0.75274 0.51624 0.87696 0.93866 0.80873 0.00421 0.12478 0.17697 1.17443 0.81417 0.75696 0.53156 0.77123 0.93632 0.89057 0.20322 0.13794 0.01635 1.17444 0.81397 0.74153 0.67826 0.88774 0.80344 0.86007 0.04207 -0.09904 0.19258 0.50370 0.20457 0.50857 0.26792 0.50777 0.24326 0.50776 0.25677 0.48573 0.17432 0.50809 0.24530 0.51524 0.26252 0.51125 0.21420 0.51586 0.25198 0.50533 0.21267 0.51556 0.25340 0.51598 0.25696 0.50520 0.20860 0.51580 0.25419 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.024298 0.008252 0.013850 -0.319845 -0.287765 -0.160249 -0.300204 -0.370757 -0.186459 -0.679844 0.231079 -0.480071 0.470020 0.316176 0.593004 -0.368135 -0.387954 -0.324574 -0.327547 -0.233672 -0.224646 -0.060960 -0.187684 -0.232752 -0.095059 0.291730 0.223508 0.248966 0.235470 0.339945 0.246611 0.222235 0.274549 0.232168 0.282005 0.231040 0.227057 0.286202 0.230008 0.00000 3.53213584e-01 -2.28974246e-01 1.04501637e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8978 -0.5820 2.6562 2.8636 -167.8624 -152.3398 -168.6949 12.6767 3.3021 -9.0798 -4.8967 10.6259 -5.7292 12.6767 3.3021 -9.0798 162.7246 -177.4607 -165.9922 41.9394 -86.5839 -25.1814 51.7389 -50.8630 -54.3375 8.4076 -11658.9326 -4928.6328 -1589.4706 1144.0667 1562.2528 1232.6612 -518.2414 1334.4788 -520.1489 -2727.8335 -2190.3125 -1156.0055 -214.1164 482.9202 418.1663 0 -2390.5145929 4.678E-9 1.236E-5 -3.6405979,7.9001199,-4.259522,9.4248405,2.4550597,-6.7505911 C01 [X(C17H14Cl3N1O4)] 0.3532136 -0.2289742 1.0450164 @ 0.000008799 -0.000009491 -0.000007430 0.000014730 -0.000008173 -0.000007521 0.000006163 -0.000024116 -0.000000819 -0.000018014 0.000000970 0.000016251 -0.000017224 0.000012385 -0.000009408 0.000027234 -0.000013947 0.000033573 -0.000003199 0.000001729 0.000037262 0.000016074 0.000019470 0.000000242 0.000012710 0.000014046 -0.000008237 0.000000897 -0.000003473 -0.000012996 -0.000013258 0.000009431 -0.000039511 0.000002234 -0.000018860 -0.000004458 0.000001168 0.000022287 0.000016031 0.000018920 -0.000003172 -0.000028668 0.000023401 0.000000105 -0.000010678 0.000001826 -0.000010750 -0.000000014 -0.000003026 0.000003649 -0.000000074 -0.000035446 -0.000013981 0.000007296 -0.000003562 -0.000018846 0.000009783 -0.000005623 0.000007703 -0.000005545 -0.000003821 0.000002207 0.000001082 -0.000019915 0.000015544 0.000004263 0.000018731 0.000011904 -0.000010363 -0.000003959 0.000006541 0.000000728 -0.000036444 -0.000000151 0.000014324 0.000008036 -0.000003304 0.000013509 0.000005457 -0.000004051 0.000004427 0.000003848 -0.000005213 -0.000001145 0.000001705 -0.000002666 0.000000451 0.000001332 -0.000011639 -0.000007069 0.000000802 0.000006807 -0.000003042 0.000000071 0.000001367 -0.000003805 0.000001005 0.000004436 -0.000001525 0.000000789 0.000003887 -0.000000401 0.000002152 -0.000003265 -0.000001336 -0.000002118 0.000004577 -0.000000064 -0.000003887 0.000007565 0.000000946 -0.000004616 -0.000007999 0.000001848 -0.000003972 0.000006487 0.000002090 388.5451999999998 AuxInfo=1/0/N:10,24,20,21,16,17,23,19,12,9,13,25,22,18,15,11,14,3,2,1,8,6,7,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClClOOO1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s6s9;s5;s12;s5s7s8;s4;s13;s13;s1s15;s15;s16;s17;s2s19;s18;s20s21;s3s22s23;s9;s10;s10;s10;s8;s12;s12;s16;s17;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000284668 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H14Cl3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.5451999999998 0 1 AuxInfo=1/0/N:10,24,20,21,16,17,23,19,12,9,13,25,22,18,15,11,14,3,2,1,8,6,7,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClClOOO1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s6s9;s5;s12;s5s7s8;s4;s13;s13;s1s15;s15;s16;s17;s2s19;s18;s20s21;s3s22s23;s9;s10;s10;s10;s8;s12;s12;s16;s17;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23861.inp" -scrdir="/scratch/" chk=000284668-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 000284668 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000050 0.080775 0.027447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.0321522669 302 692 302 103 103 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 0 388.5451999999998 AuxInfo=1/0/N:10,24,20,21,16,17,23,19,12,9,13,25,22,18,15,11,14,3,2,1,8,6,7,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClClOOO1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s6s9;s5;s12;s5s7s8;s4;s13;s13;s1s15;s15;s16;s17;s2s19;s18;s20s21;s3s22s23;s9;s10;s10;s10;s8;s12;s12;s16;s17;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427399 0.000000 5.534942 3.293482 0.000000 3.076520 5.194442 6.036730 0.000000 4.537809 9.498225 9.625532 4.510115 0.000000 3.628973 6.051256 6.676793 2.354185 5.434686 0.000000 4.700847 9.726877 9.915138 4.593992 2.364908 4.397873 0.000000 4.091140 7.908350 8.584781 2.745416 2.267959 3.571436 2.351320 0.000000 4.344082 7.374331 8.324839 2.419985 3.660216 2.495215 2.894357 1.463072 0.000000 5.665145 7.420194 8.945922 3.095602 4.675059 3.381614 4.127026 2.498628 1.548589 0.000000 3.421584 6.094116 6.889864 1.437972 4.477907 1.236515 3.823867 2.477378 1.536598 2.522619 0.000000 5.171128 10.726476 10.509968 5.808782 1.504955 6.475259 2.793837 3.648365 4.920434 6.033310 5.676784 0.000000 4.483990 10.523847 9.853097 5.926518 2.489022 6.507347 3.447563 4.335659 5.488846 6.803283 5.873926 1.513544 0.000000 4.258214 9.029233 9.333235 3.855118 1.404342 4.306008 1.259304 1.380817 2.481940 3.656102 3.437211 2.456576 3.237747 0.000000 2.799256 4.087286 4.620482 1.417810 5.558302 2.808645 5.704291 4.067099 3.754901 4.416972 2.457171 6.731315 6.572155 5.026224 0.000000 4.126230 10.444084 9.584963 5.940827 3.308149 6.034866 3.306063 4.609732 5.461034 6.918834 5.658261 2.545379 1.419821 3.504644 6.476432 0.000000 4.792980 10.688640 9.774933 6.504133 3.367208 7.396074 4.781808 5.259099 6.490138 7.754439 6.723044 2.544967 1.417844 4.364070 6.960605 2.447244 0.000000 1.806596 4.621024 4.084790 2.465568 5.651636 3.368230 5.844497 4.619770 4.531004 5.500062 3.240144 6.583386 6.109910 5.260766 1.413611 5.880361 6.357148 0.000000 4.109917 2.770168 4.119141 2.430931 6.797759 3.620795 6.965489 5.163696 4.688776 4.967218 3.419484 8.044160 7.941694 6.263627 1.407125 7.882325 8.272538 2.443434 0.000000 4.101500 10.525069 9.228371 6.519510 4.550538 6.538499 4.565904 5.691364 6.429169 7.940275 6.331829 3.843432 2.456447 4.744661 6.771650 1.412335 2.823725 5.906067 8.150462 0.000000 4.776032 10.771592 9.429232 7.040502 4.596480 7.816040 5.728238 6.232227 7.326761 8.681234 7.302648 3.845295 2.458316 5.413527 7.240104 2.828459 1.412828 6.385068 8.532337 2.448232 0.000000 4.622090 1.805649 2.812245 3.721775 7.908937 4.665218 8.130000 6.446803 6.022630 6.367254 4.667231 9.062175 8.779412 7.456170 2.436249 8.657233 8.965418 2.815646 1.408352 8.719651 9.029614 0.000000 2.782549 4.123225 2.769536 3.747855 6.949548 4.471020 7.191547 6.021059 5.901002 6.792272 4.538017 7.794693 7.164834 6.636111 2.445864 6.882798 7.236501 1.406723 2.827432 6.667580 7.036126 2.447366 0.000000 4.441311 10.689800 9.147859 7.047685 5.082490 7.423597 5.640725 6.420462 7.300573 8.765761 7.125737 4.353581 2.840120 5.572752 7.149433 2.450875 2.448004 6.163615 8.472823 1.415150 1.414416 8.907471 6.747648 0.000000 4.097056 2.813043 1.805334 4.231780 7.974438 5.018107 8.226914 6.807622 6.532315 7.158873 5.120037 8.952511 8.438827 7.614884 2.815431 8.219948 8.506243 2.434448 2.443218 8.065219 8.360725 1.412234 1.410488 8.137817 0.000000 4.717628 8.173970 8.964728 3.324597 3.892873 2.632973 2.413616 2.075322 1.103022 2.188418 2.128175 4.916480 5.482407 2.522064 4.535066 5.256515 6.644993 5.140280 5.517725 6.256533 7.464232 6.793550 6.489778 7.295139 7.208680 0.000000 5.707459 6.828241 8.549250 2.855028 4.864701 3.815254 4.816505 2.773967 2.200727 1.104316 2.820674 6.324191 7.070834 4.094871 4.110126 7.333039 7.858156 5.316271 4.482529 8.308416 8.778626 5.884301 6.544241 8.984493 6.780296 3.109546 0.000000 6.440321 8.478313 10.007518 4.069389 4.632964 4.318430 4.064012 2.755956 2.176216 1.102693 3.475513 5.916591 6.891701 3.671376 5.439559 7.101380 7.904779 6.461153 6.033162 8.250302 8.954033 7.438349 7.790408 9.109823 8.212817 2.504768 1.794271 0.000000 6.128384 7.272314 8.974003 3.509988 5.665037 3.233867 4.811908 3.449688 2.196679 1.104158 2.739820 6.970526 7.662878 4.536636 4.650540 7.626975 8.655280 5.790283 5.013146 8.576492 9.505781 6.363781 6.992998 9.470701 7.235615 2.544862 1.792513 1.792508 0.000000 4.077162 7.508280 8.247302 2.560954 2.362747 4.037703 3.230793 1.021279 2.155210 2.838429 2.837036 3.853145 4.499670 2.068333 3.816697 4.989019 5.179387 4.423169 4.832299 5.994095 6.156824 6.091433 5.774741 6.517210 6.488131 3.002238 2.701687 3.163403 3.851694 0.000000 5.740503 11.321014 11.182102 6.258293 2.119731 6.578624 2.404958 3.887545 4.978104 6.069832 5.877915 1.103494 2.181266 2.545105 7.265701 2.731638 3.409442 7.173897 8.585932 4.116690 4.596144 9.659511 8.428547 4.879282 9.589713 4.743558 6.531421 5.833247 6.935465 4.329606 0.000000 5.976429 11.305128 11.141391 6.486950 2.053591 7.391833 3.751379 4.304514 5.674993 6.625923 6.500473 1.101046 2.181231 3.269395 7.417152 3.446091 2.687108 7.309518 8.673784 4.620835 4.087761 9.687898 8.488980 4.878635 9.605927 5.771507 6.804216 6.419182 7.629910 4.322874 1.812530 0.000000 4.360781 10.510733 9.858236 5.823924 3.347936 5.572623 2.586472 4.314118 4.974976 6.430337 5.285310 2.740023 2.174880 3.146105 6.484184 1.095797 3.436636 6.030938 7.881927 2.184168 3.924187 8.747875 7.123203 3.447306 8.415806 4.576515 6.989801 6.560035 7.058786 4.899643 2.535491 3.773564 0.000000 5.444494 10.947221 10.190194 6.818830 3.462692 7.976025 5.286075 5.486459 6.834143 7.954283 7.173352 2.748460 2.178962 4.689093 7.329743 3.441224 1.097141 6.843486 8.571662 3.920864 2.178351 9.291036 7.727062 3.441724 8.913778 7.098178 7.949313 8.036937 8.928069 5.250644 3.722747 2.456010 4.341224 0.000000 4.964289 2.901788 4.991195 2.643837 7.038334 3.828028 7.168970 5.207597 4.603513 4.533655 3.528763 8.387217 8.469340 6.442877 2.165099 8.482675 8.876056 3.430401 1.092869 8.891382 9.271256 2.179215 3.920249 9.278319 3.438225 5.484690 3.937404 5.582431 4.486189 4.864799 8.879203 8.975827 8.404380 9.106880 0.000000 4.329883 10.666409 9.245521 6.847701 5.350764 6.512963 4.934156 6.206504 6.732153 8.274790 6.512492 4.719494 3.447349 5.305068 7.011879 2.175690 3.919376 6.087329 8.365205 1.095654 3.441623 8.870132 6.761393 2.180410 8.157676 6.441080 8.726504 8.632452 8.793328 6.614995 4.825885 5.578270 2.514674 5.016515 9.137013 0.000000 5.421018 11.095264 9.599344 7.709696 5.419686 8.659736 6.752279 7.069053 8.200550 9.504847 8.119243 4.721732 3.449451 6.340945 7.799228 3.924213 2.178165 6.893283 9.016433 3.442080 1.095761 9.405183 7.395547 2.180221 8.670481 8.421120 9.508845 9.798809 10.351997 6.875107 5.541054 4.781891 5.019939 2.507462 9.784798 4.348350 0.000000 2.917162 4.986957 2.888169 4.635892 7.309340 5.192260 7.568958 6.654119 6.640850 7.664531 5.323838 7.972529 7.150300 7.086673 3.438184 6.782305 7.104801 2.174488 3.920139 6.347549 6.694946 3.436979 1.092712 6.301052 2.174029 7.138173 7.478063 8.625564 7.899631 6.443813 8.622316 8.669932 7.118664 7.661994 5.012961 6.377278 6.980393 0.000000 4.888760 10.952859 9.101901 7.720611 6.142106 8.022403 6.620035 7.361756 8.158494 9.641154 7.834473 5.449507 3.936050 6.581136 7.648370 3.443864 3.441408 6.524562 8.915286 2.181842 2.180464 9.195008 6.900593 1.095931 8.284240 8.153332 9.843867 10.050213 10.294215 7.441240 5.955710 5.955041 4.354041 4.347212 9.795802 2.513197 2.512001 6.294553 0.000000 C17H14Cl3NO4 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 0 388.5451999999998 AuxInfo=1/0/N:10,24,20,21,16,17,23,19,12,9,13,25,22,18,15,11,14,3,2,1,8,6,7,5,4/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:39ClClClOOO1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s4s6s9;s5;s12;s5s7s8;s4;s13;s13;s1s15;s15;s16;s17;s2s19;s18;s20s21;s3s22s23;s9;s10;s10;s10;s8;s12;s12;s16;s17;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2593546 0.0935146 0.0741053 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= 18145 NPrTT= 90664 LenC2= 14397 LenP2D= 43029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.40D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 276 276 276 276 276 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2390.06743386497 -2389.88210205957 0.185331805403 -2390.27323845538 -0.391136395809 -2390.35562819809 -0.082389742709 -2390.50461046002 -0.148982261931 -2390.51108431129 -0.006473851265 -2390.51388206940 -0.002797758118 -2390.51425867412 -0.000376604716 -2390.51432089448 -0.000062220366 -2390.51453024031 -0.000209345823 -2390.51453553129 -0.000005290981 -2390.51453347661 0.000002054681 -2390.51453826781 -0.000004791206 -2390.51453843905 -0.000000171236 -2390.51453845128 -0.000000012230 -2390.51453845187 -0.000000000591 -2390.51453845197 -0.000000000098 -2390.51453845187 0.000000000100 -2390.51453845 18 2.381873864501e+03 -1.073168236261e+04 3.412261807391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 939524096 MDV= 939335887 LenX= 939335887 LenY= 939244242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.20D+02 7.60D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.51D+02 3.16D+00. 117 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 9.91D-01 1.79D-01. 117 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 2.14D-03 6.01D-03. 102 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 6.22D-07 5.85D-05. 19 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 5.02D-11 7.43D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.25D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 9.51D-15 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.024 6.819 250.813 6.506 -6.459 164.025 438.325 20.061 441.570 20.772 -19.755 352.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5243.200S 2018-03-29T15:19:33.000+02:00 -100.72954 -100.72913 -100.72912 -18.84135 -18.80160 -18.79580 -18.75090 -14.03992 -10.05864 -10.05026 -10.01137 -10.00351 -10.00304 -10.00030 -9.97911 -9.95841 -9.95785 -9.95668 -9.91886 -9.91517 -9.91162 -9.91155 -9.91094 -9.90929 -9.90638 -9.20817 -9.20803 -9.20798 -7.03441 -7.03428 -7.03427 -7.01998 -7.01990 -7.01987 -7.01958 -7.01927 -7.01925 -1.04316 -1.00886 -0.97510 -0.92851 -0.87049 -0.86047 -0.82268 -0.80116 -0.78154 -0.77425 -0.73716 -0.71290 -0.70170 -0.68590 -0.67776 -0.63831 -0.62765 -0.60213 -0.58828 -0.55869 -0.55066 -0.54211 -0.53016 -0.50460 -0.49068 -0.47675 -0.47223 -0.46219 -0.44458 -0.43939 -0.43159 -0.42193 -0.42085 -0.41905 -0.41710 -0.40668 -0.39728 -0.39204 -0.38974 -0.38017 -0.37800 -0.37568 -0.36783 -0.36641 -0.36030 -0.35204 -0.34211 -0.33903 -0.32948 -0.31856 -0.31451 -0.31161 -0.30358 -0.29769 -0.29646 -0.29159 -0.28975 -0.28231 -0.27061 -0.25462 -0.25178 -0.23825 -0.23589 -0.22989 -0.22815 -0.22469 -0.08399 -0.07914 -0.07485 -0.06819 -0.05153 -0.04156 -0.03591 -0.01263 -0.00358 0.04163 0.05186 0.05837 0.08417 0.09074 0.09483 0.09745 0.09966 0.10220 0.11237 0.12457 0.12695 0.13144 0.13608 0.14206 0.14722 0.14846 0.15438 0.15740 0.15922 0.16596 0.17443 0.17613 0.18271 0.18806 0.20224 0.20927 0.22032 0.22276 0.22787 0.23978 0.24408 0.25687 0.26095 0.26195 0.27077 0.27466 0.27892 0.28051 0.28836 0.30147 0.30589 0.31342 0.31507 0.32072 0.32346 0.33060 0.33417 0.33609 0.34043 0.34336 0.35324 0.35444 0.35811 0.36009 0.36214 0.36679 0.36891 0.37534 0.38220 0.38622 0.39336 0.39588 0.39981 0.40681 0.41331 0.41823 0.42390 0.43686 0.44273 0.46314 0.47194 0.47486 0.48270 0.48817 0.49215 0.50095 0.50701 0.51282 0.51817 0.53179 0.55031 0.57161 0.57328 0.58878 0.60152 0.60808 0.61211 0.61408 0.62331 0.62695 0.63692 0.65220 0.65899 0.67021 0.67493 0.69228 0.69778 0.70198 0.70783 0.72174 0.73073 0.73249 0.75906 0.76592 0.78556 0.79606 0.81129 0.81761 0.82571 0.83992 0.85010 0.86067 0.86731 0.87290 0.89415 0.90184 0.91083 0.91620 0.92603 0.93777 0.95225 0.96156 0.96943 0.98689 1.00528 1.01030 1.01676 1.03400 1.04683 1.05436 1.08017 1.09395 1.11037 1.11629 1.12105 1.13999 1.16619 1.17388 1.19800 1.21666 1.25032 1.25761 1.28942 1.32312 1.35844 1.38193 1.45584 1.48343 1.65570 1.69018 1.73917 1.74882 5.83324 5.83615 5.86768 5.87210 5.87408 5.89706 5.91291 5.92263 5.93933 8.69955 8.84409 8.88755 22.21824 22.29238 22.35365 22.39172 22.45958 22.51836 22.53778 22.55078 22.56502 22.59250 22.60400 22.61551 22.63613 22.65060 22.67006 22.73752 22.77181 31.47220 41.50611 41.51913 41.52496 41.53996 217.59094 217.75143 217.80301 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.024333 0.008256 0.013838 -0.319834 -0.287882 -0.160256 -0.300340 -0.370928 -0.186509 -0.679871 0.231117 -0.479986 0.469889 0.316554 0.592876 -0.368071 -0.387952 -0.324385 -0.327579 -0.233650 -0.224620 -0.060981 -0.187629 -0.232766 -0.095065 0.291730 0.223518 0.248973 0.235480 0.339978 0.246576 0.222226 0.274521 0.232171 0.281982 0.231043 0.227030 0.286201 0.230007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C 0.024333 0.008256 0.013838 -0.319834 -0.287882 -0.160256 -0.300340 -0.030949 0.105222 0.028101 0.231117 -0.011184 0.469889 0.316554 0.592876 -0.093550 -0.155781 -0.324385 -0.045597 -0.002607 0.002411 -0.060981 0.098572 -0.002758 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