Gaussian 09 GINC-KIMIK2068 CBGUSER 000266524 EM64L-G09RevD.01 3-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 347.1140999999998 0 1 AuxInfo=1/0/N:22,23,21,16,17,11,12,13,14,24,8,9,18,15,10,19,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s7;s3s6s19;s19;s21;s22;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25097.inp" -scrdir="/scratch/" chk=000266524.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 000266524 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 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 21 21 22 22 23 23 24 13 14 20 8 9 10 6 18 20 38 19 24 13 25 26 14 27 28 11 12 16 29 17 30 31 32 33 34 16 17 18 35 36 37 20 21 22 39 23 40 24 41 42 1.791 1.7873 1.2109 1.4883 1.4827 1.4203 1.373 1.3073 1.4134 1.0326 1.3619 1.3541 1.5326 1.1136 1.116 1.5331 1.1151 1.1179 1.4156 1.414 1.3908 1.0881 1.3911 1.0884 1.1058 1.1071 1.1052 1.1077 1.4064 1.4071 1.4715 1.0907 1.0959 1.1006 1.5204 1.4041 1.4 1.0941 1.3954 1.0909 1.4084 1.0884 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 8 9 6 5 5 20 19 4 4 4 13 13 25 4 4 4 14 14 27 4 4 11 10 10 16 10 10 17 1 1 1 8 8 31 2 2 2 9 9 33 16 16 17 11 11 15 12 12 15 5 5 15 7 7 20 3 3 6 19 19 22 21 21 23 22 22 24 7 7 23 4 4 4 5 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 13 13 13 13 13 13 14 14 14 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 9 10 10 18 20 38 38 24 13 25 26 25 26 26 14 27 28 27 28 28 11 12 12 16 29 29 17 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 18 18 15 35 35 15 36 36 15 37 37 20 21 21 6 19 19 22 39 39 23 40 40 24 41 41 23 42 42 114.5516 119.223 119.162 118.8293 118.0659 121.9124 120.0214 117.9899 107.7661 111.096 112.0367 110.0289 110.3402 105.5881 112.7872 108.7614 108.8258 110.4853 110.1949 105.5099 120.2504 120.7621 118.8326 120.2492 120.6488 119.0928 120.3244 120.9129 118.7622 107.888 108.1882 108.2214 112.1996 112.2507 107.9506 108.0311 107.9633 108.0785 112.5589 112.1099 107.9328 118.7906 119.1356 122.0738 120.935 119.0819 119.983 120.8667 119.6645 119.4687 118.9578 125.7468 115.2954 119.1393 122.8387 118.022 124.5966 121.0768 114.3266 118.4476 119.9249 121.6274 119.3515 120.0876 120.5609 118.7358 120.9613 120.3029 122.6365 116.0783 121.2852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 18 18 6 6 5 5 38 38 24 24 19 19 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 11 11 10 10 29 29 10 10 30 30 17 17 18 18 16 16 18 18 16 16 17 17 7 7 21 21 7 7 20 20 19 19 39 39 21 21 40 40 22 22 41 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 18 18 20 20 20 20 19 19 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 25 26 13 25 26 14 27 28 14 27 28 11 12 11 12 20 38 15 37 3 19 3 19 20 21 23 42 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 16 29 16 29 17 30 17 30 15 35 15 35 15 36 15 36 11 35 11 35 12 36 12 36 5 37 5 37 3 6 3 6 22 39 22 39 23 40 23 40 24 41 24 41 7 42 7 42 -112.7671 7.8362 125.6681 96.8451 -142.5515 -24.7197 -79.1882 43.7404 158.208 71.219 -165.8524 -51.3848 169.2425 -15.3339 20.2194 -164.3571 -179.9187 -0.0901 -179.922 0.109 -0.0063 -179.944 -179.8382 0.224 -179.9614 0.0011 -0.006 179.9943 179.2044 60.1285 -61.6482 57.9331 -61.1428 177.0805 -58.1821 -177.258 60.9653 -179.4212 61.4721 -60.4417 58.6171 -60.4896 177.5966 -57.5872 -176.6939 61.3923 175.1172 -3.7732 -0.394 -179.2844 -175.214 4.5434 0.2734 -179.9692 0.4067 -179.7019 179.3143 -0.7943 -0.1633 179.9532 -179.9259 0.1907 -0.2875 179.8221 179.7575 -0.133 0.165 -179.9513 -179.8813 0.0024 -177.206 2.7663 2.8405 -177.1872 179.3158 -0.744 -0.6484 179.2917 0.0055 -179.9748 179.9684 -0.012 -0.0072 179.9969 179.9728 -0.0231 0.0027 -179.997 179.9985 -0.0012 0.0041 -179.9961 -179.9961 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 12581 LenP2D= 38452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.88D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00337 0.00423 0.00512 0.00604 0.00720 0.01136 0.01517 0.01542 0.01570 0.01653 0.01672 0.01740 0.01795 0.01920 0.01957 0.02031 0.02038 0.02059 0.02064 0.02071 0.02079 0.02083 0.02099 0.02121 0.02123 0.02124 0.02203 0.02443 0.02914 0.04334 0.04484 0.04660 0.04773 0.05385 0.05422 0.05533 0.05719 0.05746 0.08984 0.09049 0.12644 0.12699 0.14978 0.15514 0.15928 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16030 0.16097 0.16126 0.16188 0.19670 0.20321 0.21745 0.22002 0.22014 0.22067 0.22272 0.22411 0.22457 0.22968 0.23255 0.24064 0.24447 0.24812 0.24982 0.25009 0.25063 0.25633 0.26798 0.26960 0.28302 0.29157 0.29250 0.30652 0.31780 0.32101 0.32194 0.32479 0.32829 0.32949 0.33070 0.33088 0.33119 0.33632 0.34042 0.34145 0.34345 0.34709 0.34744 0.34826 0.34842 0.35011 0.35375 0.35819 0.39969 0.40781 0.41215 0.41341 0.42536 0.43032 0.43254 0.43802 0.44426 0.45294 0.45488 0.45910 0.48252 0.48840 0.51551 0.51934 0.53300 0.65773 0.91784 RFO step: Lambda=-4.28163670D-08. 1 2 0.00114173 0.00000083 0.00000057 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.57199 3.57303 2.38652 2.78566 2.78398 2.66729 2.60876 2.49668 2.62976 1.96210 2.59356 2.57138 2.91173 2.08695 2.08623 2.91191 2.08663 2.08652 2.70136 2.70927 2.65529 2.06698 2.64627 2.06712 2.07904 2.07731 2.07893 2.07732 2.68493 2.69299 2.76086 2.07398 2.06894 2.09705 2.86168 2.67078 2.66731 2.06665 2.67341 2.06900 2.67421 2.06778 2.07027 2.04316 2.12166 2.11832 2.03493 2.12234 2.15549 2.00533 2.05862 1.93786 1.90416 1.93681 1.90299 1.92014 1.85991 1.93494 1.90599 1.93627 1.90408 1.92053 1.86024 2.11794 2.11464 2.05061 2.10822 2.10937 2.06558 2.11534 2.10483 2.06301 1.90537 1.84801 1.84979 1.95971 1.96501 1.92869 1.90743 1.84802 1.84967 1.95965 1.96347 1.92851 2.05353 2.09912 2.13053 2.12274 2.07465 2.08578 2.11591 2.10175 2.06552 2.11284 2.13229 2.03805 2.05019 2.14633 2.08666 2.20477 2.13462 1.94380 2.06777 2.06899 2.14642 2.07749 2.10256 2.10314 2.07191 2.11649 2.09479 2.14425 2.02850 2.11044 -1.66739 0.43035 2.47446 1.48483 -2.70061 -0.65650 -1.66326 0.43519 2.48051 1.46773 -2.71701 -0.67169 3.08487 -0.05552 -0.04564 3.09716 3.13726 -0.01248 3.13445 -0.00474 -0.00948 3.13091 3.13959 -0.00320 -3.13737 0.00084 0.00016 3.14147 3.13856 1.09473 -1.09539 1.04013 -1.00370 3.08936 -0.99368 -3.03751 1.05555 -3.11998 1.11809 -1.07050 1.06362 -0.98149 3.11310 -0.97144 -3.01656 1.07803 -3.14115 -0.00572 -0.00072 3.13471 3.13615 -0.00959 -0.00429 3.13316 0.00536 3.14003 -3.13023 0.00444 0.00480 -3.14092 -3.13275 0.00471 -0.00486 -3.13948 3.13421 -0.00042 -0.00020 -3.13775 -3.13922 0.00642 3.13668 -0.00719 -0.00755 3.13177 3.13722 -0.00323 -0.00111 -3.14156 -0.00106 -3.14154 3.13708 -0.00340 0.00027 -3.14091 3.14070 -0.00047 0.00066 -3.14100 -3.14135 0.00017 -0.00091 3.14098 3.14075 -0.00054 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 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0.00002 -0.00003 0.00005 -0.00011 0.00003 -0.00005 0.00006 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00008 -0.00002 0.00002 -0.00009 0.00001 -0.00002 0.00007 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00006 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00009 0.00001 -0.00034 -0.00025 -0.00033 0.00008 -0.00002 -0.00006 0.00042 0.00033 0.00029 0.00072 0.00052 0.00036 0.00016 0.00012 -0.00009 -0.00012 0.00004 0.00010 0.00000 0.00029 0.00019 -0.00005 0.00007 -0.00001 -0.00003 0.00004 0.00004 -0.00003 0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00006 0.00016 0.00016 0.00011 0.00029 0.00029 0.00024 0.00028 0.00028 0.00023 -0.00013 -0.00004 0.00006 0.00015 0.00010 0.00017 -0.00009 -0.00002 0.00000 0.00000 -0.00009 -0.00008 0.00006 0.00002 -0.00001 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00004 -0.00011 0.00006 -0.00008 0.00054 0.00064 0.00042 0.00052 -0.00008 -0.00005 0.00005 0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00002 -0.00029 -0.00021 0.00002 -0.00003 0.00008 -0.00002 -0.00005 -0.00001 -0.00002 0.00005 0.00000 0.00002 0.00010 0.00003 0.00000 0.00009 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00007 0.00000 -0.00016 0.00000 0.00004 -0.00004 0.00001 0.00004 0.00009 -0.00002 -0.00006 -0.00007 0.00001 -0.00006 0.00008 -0.00007 0.00002 0.00002 0.00001 0.00006 -0.00008 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00009 0.00008 0.00011 -0.00013 -0.00003 -0.00010 0.00018 0.00005 0.00006 -0.00013 -0.00011 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00016 0.00017 0.00023 0.00027 0.00028 0.00034 0.00057 0.00061 0.00063 0.00046 0.00050 0.00052 -0.00076 -0.00085 -0.00064 -0.00073 0.00022 -0.00014 0.00001 0.00001 0.00011 0.00013 0.00043 0.00046 -0.00003 0.00010 -0.00002 -0.00005 -0.00028 -0.00036 -0.00010 -0.00038 -0.00046 -0.00021 -0.00032 -0.00040 -0.00015 -0.00021 -0.00030 -0.00008 -0.00028 -0.00038 -0.00015 -0.00031 -0.00041 -0.00019 -0.00001 -0.00007 0.00008 0.00002 0.00001 -0.00014 -0.00008 -0.00023 -0.00003 -0.00003 0.00003 0.00004 0.00002 -0.00001 0.00017 0.00014 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00006 0.00000 0.00003 0.00014 0.00014 0.00017 0.00017 0.00102 0.00099 0.00089 0.00087 -0.00010 -0.00005 0.00003 0.00008 0.00003 0.00005 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 -0.00021 -0.00017 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00002 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00005 0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00008 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00005 0.00006 0.00009 -0.00005 -0.00005 -0.00008 0.00009 0.00006 0.00004 -0.00006 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 0.00026 0.00024 -0.00007 0.00003 0.00001 0.00065 0.00060 0.00058 0.00088 0.00083 0.00081 -0.00004 -0.00033 -0.00028 -0.00057 0.00034 -0.00023 -0.00011 0.00005 0.00021 0.00013 0.00072 0.00065 -0.00008 0.00017 -0.00004 -0.00009 -0.00024 -0.00032 -0.00013 -0.00034 -0.00042 -0.00023 -0.00032 -0.00040 -0.00021 -0.00004 -0.00014 0.00003 0.00001 -0.00008 0.00009 -0.00003 -0.00013 0.00004 -0.00014 -0.00012 0.00014 0.00016 0.00011 0.00003 -0.00017 -0.00025 -0.00003 -0.00003 -0.00005 -0.00005 0.00008 0.00001 0.00016 0.00009 -0.00006 -0.00006 0.00000 -0.00001 0.00003 0.00010 -0.00002 0.00005 0.00017 0.00003 0.00023 0.00009 0.00156 0.00163 0.00131 0.00138 -0.00019 -0.00010 0.00007 0.00016 0.00006 0.00007 -0.00003 -0.00002 0.00007 0.00001 0.00006 0.00000 -0.00008 -0.00003 -0.00002 0.00003 3.57178 3.57286 2.38650 2.78562 2.78402 2.66729 2.60876 2.49668 2.62977 1.96210 2.59356 2.57139 2.91179 2.08697 2.08623 2.91198 2.08662 2.08654 2.70135 2.70926 2.65530 2.06698 2.64627 2.06714 2.07905 2.07733 2.07894 2.07732 2.68494 2.69301 2.76088 2.07398 2.06894 2.09705 2.86170 2.67079 2.66732 2.06665 2.67342 2.06900 2.67422 2.06778 2.07027 2.04317 2.12164 2.11833 2.03495 2.12234 2.15548 2.00533 2.05863 1.93789 1.90420 1.93676 1.90303 1.92009 1.85989 1.93493 1.90596 1.93624 1.90405 1.92061 1.86026 2.11796 2.11459 2.05063 2.10821 2.10938 2.06558 2.11534 2.10480 2.06304 1.90542 1.84807 1.84988 1.95966 1.96496 1.92861 1.90752 1.84808 1.84970 1.95959 1.96341 1.92844 2.05353 2.09911 2.13054 2.12274 2.07465 2.08577 2.11590 2.10175 2.06552 2.11286 2.13228 2.03804 2.05018 2.14632 2.08667 2.20476 2.13465 1.94377 2.06778 2.06899 2.14641 2.07749 2.10256 2.10313 2.07190 2.11650 2.09478 2.14425 2.02850 2.11044 -1.66722 0.43061 2.47470 1.48477 -2.70058 -0.65649 -1.66261 0.43579 2.48109 1.46861 -2.71618 -0.67088 3.08483 -0.05585 -0.04592 3.09658 3.13759 -0.01270 3.13434 -0.00470 -0.00928 3.13103 3.14032 -0.00256 -3.13745 0.00102 0.00013 3.14138 3.13832 1.09442 -1.09552 1.03979 -1.00411 3.08913 -0.99400 -3.03790 1.05534 -3.12002 1.11795 -1.07047 1.06364 -0.98157 3.11319 -0.97148 -3.01669 1.07807 -3.14129 -0.00583 -0.00057 3.13488 3.13626 -0.00956 -0.00446 3.13291 0.00532 3.14000 -3.13028 0.00440 0.00488 -3.14091 -3.13259 0.00480 -0.00492 -3.13955 3.13421 -0.00043 -0.00017 -3.13764 -3.13924 0.00646 3.13686 -0.00716 -0.00732 3.13186 3.13877 -0.00160 0.00020 -3.14017 -0.00124 3.14154 3.13716 -0.00325 0.00032 -3.14084 3.14067 -0.00050 0.00073 -3.14099 -3.14129 0.00017 -0.00100 3.14095 3.14073 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.007736 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326435e-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 R40 R41 R42 R43 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 21 21 22 22 23 23 24 13 14 20 8 9 10 6 18 20 38 19 24 13 25 26 14 27 28 11 12 16 29 17 30 31 32 33 34 16 17 18 35 36 37 20 21 22 39 23 40 24 41 42 1.8902 1.8908 1.2629 1.4741 1.4732 1.4115 1.3805 1.3212 1.3916 1.0383 1.3725 1.3607 1.5408 1.1044 1.104 1.5409 1.1042 1.1041 1.4295 1.4337 1.4051 1.0938 1.4003 1.0939 1.1002 1.0993 1.1001 1.0993 1.4208 1.4251 1.461 1.0975 1.0948 1.1097 1.5143 1.4133 1.4115 1.0936 1.4147 1.0949 1.4151 1.0942 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 8 9 6 5 5 20 19 4 4 4 13 13 25 4 4 4 14 14 27 4 4 11 10 10 16 10 10 17 1 1 1 8 8 31 2 2 2 9 9 33 16 16 17 11 11 15 12 12 15 5 5 15 7 7 20 3 3 6 19 19 22 21 21 23 22 22 24 7 7 23 4 4 4 5 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 13 13 13 13 13 13 14 14 14 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 9 10 10 18 20 38 38 24 13 25 26 25 26 26 14 27 28 27 28 28 11 12 12 16 29 29 17 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 18 18 15 35 35 15 36 36 15 37 37 20 21 21 6 19 19 22 39 39 23 40 40 24 41 41 23 42 42 117.0642 121.5623 121.3706 116.5929 121.601 123.5004 114.8971 117.9503 111.0312 109.1003 110.9708 109.0333 110.0159 106.5649 110.8639 109.2054 110.9403 109.0956 110.0381 106.5842 121.349 121.1597 117.4912 120.7923 120.858 118.3488 121.2002 120.5977 118.2017 109.1697 105.8831 105.9853 112.2833 112.5865 110.5059 109.2876 105.8837 105.9781 112.2796 112.4983 110.4952 117.6585 120.2707 122.0706 121.624 118.8687 119.5062 121.2326 120.4214 118.3456 121.0568 122.1714 116.7716 117.4671 122.9757 119.5569 126.3243 122.3044 111.3713 118.4746 118.5445 122.9809 119.0315 120.4676 120.5009 118.7114 121.2661 120.0225 122.8564 116.2244 120.9192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 18 18 6 6 5 5 38 38 24 24 19 19 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 11 11 10 10 29 29 10 10 30 30 17 17 18 18 16 16 18 18 16 16 17 17 7 7 21 21 7 7 20 20 19 19 39 39 21 21 40 40 22 22 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 18 18 20 20 20 20 19 19 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 25 26 13 25 26 14 27 28 14 27 28 11 12 11 12 20 38 15 37 3 19 3 19 20 21 23 42 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 16 29 16 29 17 30 17 30 15 35 15 35 15 36 15 36 11 35 11 35 12 36 12 36 5 37 5 37 3 6 3 6 22 39 22 39 23 40 23 40 24 41 24 41 7 42 7 -95.5342 24.6572 141.7761 85.0748 -154.7338 -37.6149 -95.2975 24.9345 142.1229 84.0947 -155.6733 -38.4849 176.75 -3.1811 -2.6148 177.454 179.7515 -0.7149 179.5906 -0.2718 -0.5433 179.3877 179.8855 -0.1835 -179.7579 0.0483 0.0094 179.993 179.8263 62.7237 -62.7613 59.5951 -57.5075 177.0075 -56.9337 -174.0364 60.4787 -178.7615 64.062 -61.3352 60.9412 -56.2353 178.3674 -55.6596 -172.8361 61.7666 -179.9747 -0.3277 -0.0411 179.6059 179.6879 -0.5492 -0.2459 179.517 0.307 179.9102 -179.3487 0.2545 0.275 -179.9615 -179.4934 0.2701 -0.2785 -179.8792 179.5769 -0.0239 -0.0114 -179.7796 -179.864 0.3678 179.7187 -0.4118 -0.4325 179.4371 179.7493 -0.1848 -0.0637 -179.9979 -0.0607 180.0027 179.7416 -0.195 0.0152 -179.9608 179.9488 -0.0272 0.0378 -179.9661 -179.9862 0.0099 -0.0522 179.9651 179.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1140999999998 AuxInfo=1/0/N:22,23,21,16,17,11,12,13,14,24,8,9,18,15,10,19,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s7;s3s6s19;s19;s21;s22;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.104764 0.000000 9.948425 11.669038 0.000000 4.022503 4.059828 8.614822 0.000000 8.712256 9.240896 2.755302 6.471891 0.000000 10.042655 10.440359 2.325429 7.822420 1.372992 0.000000 12.765037 12.933164 3.584139 10.551560 4.140113 2.767535 0.000000 2.691272 4.782401 8.926622 1.488288 7.130217 8.503133 11.269346 0.000000 4.946149 2.690950 9.814657 1.482719 7.493799 8.798228 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74381 1.22407 0.97367 1.01216 1.08079 0.92150 1.80065 1.78897 1.79903 0.22764 0.22839 0.22770 0.89530 0.74869 0.87526 0.91122 0.66946 0.88511 0.74381 1.22406 0.97374 1.01204 1.08167 0.92243 1.79397 1.79192 1.80271 0.22801 0.22816 0.22743 0.81214 0.78616 0.92165 0.76367 0.72518 0.96557 1.13244 0.85924 0.97493 0.82680 1.31537 1.07367 1.02217 0.41633 0.22405 0.34152 1.15921 0.83103 0.81317 0.76599 0.93433 0.94043 1.18411 0.03604 0.09779 0.40802 1.15983 0.83015 0.89749 0.76188 0.84311 1.14060 0.90301 -0.06427 0.20827 0.25914 1.15920 0.83103 0.83244 0.74792 0.90962 1.02461 1.15329 0.09904 0.22114 0.43609 1.15970 0.83037 0.88272 0.74556 1.06558 1.02037 0.85576 0.10998 0.10650 0.27266 1.17434 0.81421 0.73304 0.64818 0.94265 0.79965 0.88600 0.20071 0.05025 0.13109 1.17435 0.81421 0.73320 0.64258 0.87917 0.85199 0.89371 0.18538 0.13607 0.10312 1.17440 0.81406 0.76849 0.30415 0.83311 0.93772 0.80583 -0.11428 -0.15899 0.16303 1.17427 0.81407 0.74509 0.52338 0.93655 0.90547 0.81512 0.09629 0.11462 0.25002 1.17428 0.81403 0.74571 0.53451 0.92528 0.91815 0.81084 0.01885 0.15705 0.26326 1.17439 0.81408 0.73444 0.76583 0.95225 0.76576 0.90651 0.29944 0.07390 0.13975 1.17435 0.81414 0.73186 0.76479 0.87732 0.82959 0.92952 0.20190 0.14878 0.14736 1.17431 0.81399 0.75634 0.39530 0.90280 0.91410 0.81314 -0.11954 -0.28982 0.16776 1.17436 0.81397 0.75002 0.56606 0.93142 0.92394 0.77163 0.11337 0.14906 0.24136 1.17436 0.81393 0.75145 0.58746 0.94252 0.92436 0.75391 0.12379 0.13148 0.20572 1.17434 0.81408 0.76449 0.51422 0.91029 0.89949 0.80154 0.06855 0.22540 0.23615 1.17440 0.81390 0.76852 0.42979 0.92532 0.86552 0.78561 0.03318 0.02502 0.20548 1.17445 0.81405 0.79290 0.17955 0.90394 0.84884 0.76931 0.11767 0.05554 0.13999 1.17436 0.81406 0.75756 0.52776 0.92169 0.94229 0.76068 -0.03511 0.18677 0.20866 1.17441 0.81413 0.76131 0.50276 0.94334 0.91615 0.75324 0.05358 0.05439 0.20944 1.17439 0.81415 0.75961 0.49995 0.94774 0.90534 0.76934 0.13346 -0.04150 0.20352 1.17441 0.81416 0.76988 0.49253 0.87111 0.94308 0.77405 0.13911 0.17171 0.21191 0.51029 0.23992 0.50864 0.24486 0.50920 0.23915 0.50907 0.24699 0.52038 0.24740 0.51993 0.24200 0.50831 0.21907 0.50818 0.19939 0.50998 0.21853 0.50741 0.19690 0.51889 0.25431 0.50987 0.20570 0.51674 0.26727 0.48169 0.20058 0.50719 0.20904 0.51614 0.23588 0.51558 0.24559 0.51587 0.23915 -2.6385 3.1506 -1.1345 4.2632 -115.4145 -163.7643 -156.5386 -5.6019 -1.2374 -3.8238 29.8246 -18.5252 -11.2994 -5.6019 -1.2374 -3.8238 -836.3356 52.4602 -13.6773 -212.9256 0.3615 -25.7821 -89.4857 -0.2757 -22.8128 -2.4847 -21329.8621 -3354.5747 -448.0132 -28.0127 -445.7999 245.5359 -112.5569 -148.1398 -50.7059 -5092.3512 -4202.4551 -599.7094 -211.7132 -98.3776 18.8177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1140999999998 AuxInfo=1/0/N:22,23,21,16,17,11,12,13,14,24,8,9,18,15,10,19,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s7;s3s6s19;s19;s21;s22;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.362860 0.000000 10.319169 12.300405 0.000000 4.151240 4.150815 8.930885 0.000000 8.810910 9.596271 2.867459 6.546615 0.000000 10.162931 10.756091 2.369289 7.887915 1.380494 0.000000 12.809229 12.921617 3.631419 10.410701 4.025982 2.655632 0.000000 2.803527 5.008659 9.297332 1.474105 7.224693 8.601930 11.212194 0.000000 4.998755 2.806089 10.147300 1.473218 7.597364 8.881067 11.287521 2.513869 0.000000 4.973969 4.953099 7.637663 1.411469 5.161221 6.489910 9.000250 2.518604 2.515467 0.000000 6.344885 4.790114 7.629692 2.476915 4.888707 6.084955 8.398316 3.833501 2.922861 1.429496 0.000000 4.825135 6.327918 6.485399 2.478270 4.299793 5.678033 8.297820 2.925836 3.833840 1.433684 2.447654 0.000000 1.890215 6.009597 9.457510 2.485430 7.566966 8.931380 11.550423 1.540820 3.380700 3.296635 4.582425 3.442459 0.000000 5.991829 1.890765 10.659255 2.482295 8.066679 9.298200 11.612317 3.375815 1.540917 3.281525 3.424943 4.568271 4.597419 0.000000 7.238271 7.202093 5.185841 4.293431 2.423135 3.664931 6.121156 5.215963 5.216787 2.881971 2.467111 2.461965 5.727272 5.706491 0.000000 7.324730 6.026948 6.542671 3.759307 3.706333 4.796342 7.020135 4.982663 4.327804 2.464621 1.405121 2.811370 5.624249 4.730702 1.420803 0.000000 6.062696 7.300505 5.178184 3.759771 2.900234 4.279432 6.907036 4.325749 4.984325 2.469101 2.819859 1.400345 4.747117 5.607405 1.425070 2.435011 0.000000 8.540642 8.478191 4.179426 5.754259 1.321188 2.298744 4.664934 6.647417 6.639535 4.342802 3.797149 3.807624 7.097459 7.060147 1.460984 2.499178 2.525121 0.000000 12.267045 13.124892 2.435607 10.260972 3.714721 2.401179 1.372455 10.900352 11.280347 8.871979 8.481713 7.980590 11.165299 11.675895 6.065403 7.173036 6.583105 4.687022 0.000000 10.771122 11.992386 1.262892 8.911619 2.419847 1.391607 2.468617 9.470340 10.007466 7.547175 7.303707 6.565860 9.715604 10.457726 4.841340 6.078309 5.181079 3.591268 1.514333 0.000000 13.156574 14.443708 2.890957 11.441720 4.929367 3.710538 2.447978 11.978388 12.526592 10.075410 9.782210 9.086126 12.185037 12.943116 7.335272 8.506859 7.707262 6.008629 1.413314 2.530249 0.000000 14.531834 15.514765 4.299763 12.681523 6.135996 4.826889 2.834679 13.284570 13.707356 11.296213 10.899017 10.374426 13.512271 14.082792 8.491723 9.574672 8.982525 7.102014 2.427325 3.817160 1.411478 0.000000 15.010412 15.342822 5.084317 12.810337 6.330234 4.952954 2.437941 13.553315 13.717729 11.402982 10.834525 10.629617 13.845873 14.032817 8.532484 9.458020 9.230098 7.084167 2.771854 4.286039 2.435521 1.414710 0.000000 14.166173 14.070817 4.771947 11.712818 5.382669 4.015702 1.360717 12.548764 12.541353 10.301473 9.632707 9.640923 12.892724 12.828619 7.419823 8.238630 8.254608 5.959050 2.342182 3.717155 2.779523 2.434649 1.415132 0.000000 2.957976 4.593620 10.324527 2.111402 8.231088 9.602562 12.195248 1.104367 2.569159 3.381179 4.554879 3.954704 2.168782 3.143653 6.165876 5.802986 5.344892 7.608213 11.910464 10.489696 12.997262 14.297137 14.546895 13.523623 0.000000 2.948077 5.723158 8.711621 2.134626 6.828559 8.200093 10.829071 1.103985 3.370121 2.710474 4.092338 2.655581 2.181141 3.948391 5.036540 5.048148 3.977946 6.398172 10.428046 8.972349 11.444368 12.774163 13.116951 12.175383 1.770199 0.000000 4.578554 2.974714 10.977792 2.111837 8.513462 9.820871 12.266148 2.571739 1.104195 3.382452 3.955031 4.560356 3.150479 2.169546 6.172239 5.351169 5.809366 7.609480 12.212781 10.905960 13.431976 14.638923 14.689635 13.532827 2.314942 3.591482 0.000000 5.719464 2.939933 10.106465 2.133589 7.449886 8.669768 10.971662 3.371599 1.104141 2.709928 2.657903 4.096670 3.957216 2.181627 5.046488 3.989022 5.057984 6.395754 11.063323 9.861489 12.351317 13.479351 13.406064 12.185978 3.590206 4.230543 1.770407 0.000000 6.808082 3.951333 8.627557 2.737838 5.830248 6.948090 9.120568 4.206589 2.586588 2.200865 1.093796 3.452855 5.001782 2.918680 3.441731 2.151819 3.913180 4.650566 9.322038 8.221896 10.658568 11.717615 11.555893 10.298131 4.724449 4.652492 3.628820 2.074955 0.000000 3.986030 6.795487 6.753259 2.733822 4.935223 6.306773 8.959868 2.584186 4.202050 2.201939 3.450623 1.093875 2.927075 4.986165 3.437858 3.904839 2.146000 4.669814 8.499027 7.025976 9.498019 10.837860 11.215921 10.317373 3.625255 2.069995 4.724470 4.651133 4.378925 0.000000 2.433426 5.715220 10.247711 2.798372 8.236829 9.581417 12.152803 2.206828 3.236893 3.761978 4.852578 4.194947 1.100178 4.592206 6.280114 5.985263 5.469050 7.660724 11.845785 10.432812 12.907318 14.205532 14.474780 13.474986 2.521552 3.109529 2.742274 3.662084 5.071506 3.868501 0.000000 2.434283 6.670397 8.568554 2.802713 6.782855 8.122899 10.729530 2.209883 3.902229 3.138544 4.387541 2.953868 1.099264 5.185887 5.126674 5.214780 4.091644 6.409850 10.301858 8.853245 11.290211 12.619751 12.985226 12.069938 3.103788 2.558980 3.889311 4.279594 4.979448 2.424760 1.807229 0.000000 5.693774 2.433890 10.993358 2.805208 8.540343 9.802200 12.175274 3.237971 2.206825 3.760514 4.189435 4.851536 4.592361 1.100120 6.270188 5.462645 5.979447 7.637670 12.153213 10.887915 13.371231 14.548170 14.571633 13.414067 2.736552 3.663387 2.514596 3.109048 3.869820 5.068555 4.700905 5.313618 0.000000 6.641935 2.434681 10.043217 2.786873 7.400082 8.568034 10.790686 3.880492 2.208887 3.106038 2.925246 4.351239 5.172581 1.099273 5.086799 4.061941 5.176617 6.349559 10.916814 9.760649 12.204255 13.300091 13.197315 11.975658 3.867327 4.249190 3.103896 2.566281 2.416035 4.941568 5.302068 5.589359 1.807072 0.000000 8.351324 6.246793 6.894541 4.635090 4.031958 4.878563 6.788736 5.950457 4.950397 3.450207 2.160546 3.908826 6.602577 5.211188 2.181556 1.097501 3.434557 2.715172 7.150525 6.242557 8.536661 9.484450 9.206821 7.909115 6.702394 6.076656 5.990107 4.447371 2.454378 5.002339 6.867404 6.218307 6.039984 4.444242 0.000000 6.310756 8.332430 4.339664 4.646425 2.572981 3.903743 6.555413 4.964966 5.959864 3.462192 3.914644 2.170776 5.245828 6.591221 2.170492 3.423499 1.094836 2.734433 6.031837 4.554295 7.032342 8.366590 8.762421 7.916016 6.000313 4.454822 6.719322 6.090949 5.007831 2.471746 6.063862 4.487328 6.869582 6.180963 4.335419 0.000000 9.414201 8.576882 4.779992 6.321148 2.130329 2.547194 4.381260 7.367789 7.011998 4.932900 4.090637 4.658152 7.867819 7.337777 2.196928 2.687467 3.495348 1.109713 4.728324 3.938417 6.124750 7.051943 6.813550 5.561114 8.277560 7.210888 8.023414 6.639358 4.744232 5.606550 8.335758 7.228981 8.011030 6.547091 2.432571 3.829443 0.000000 10.888827 10.865474 3.237085 8.317630 2.136845 1.038301 2.106480 9.165432 9.181211 6.906267 6.296102 6.271608 9.547501 9.531629 4.024501 4.925870 4.902325 2.564529 2.426206 2.056993 3.838339 4.711458 4.539136 3.397106 10.138561 8.835836 10.160994 8.877650 7.044214 7.009969 10.128796 8.773096 10.109562 8.739299 4.773007 4.705547 2.340597 0.000000 12.826790 14.657232 2.553113 11.440773 5.091876 4.063416 3.414480 11.847258 12.611628 10.117470 9.978010 9.016173 11.994409 13.073766 7.510907 8.779187 7.681014 6.297284 2.161159 2.706489 1.093625 2.206550 3.448960 3.871144 12.870847 11.254486 13.471709 12.509128 10.917390 9.306172 12.765803 11.082882 13.435525 12.389269 8.939801 6.885527 6.592247 4.438335 0.000000 15.288702 16.538756 4.986306 13.617113 7.089262 5.821686 3.929542 14.158002 14.683356 12.245297 11.906363 11.267299 14.350563 15.072763 9.477301 10.600721 9.887544 8.114051 3.427933 4.707928 2.181325 1.094867 2.184593 3.434503 15.174985 13.611535 15.598393 14.481639 12.748983 11.669362 15.068546 13.441284 15.507813 14.303171 10.546002 9.207651 8.114124 5.776562 2.562092 0.000000 16.090515 16.241321 6.166575 13.824946 7.383713 6.003526 3.415348 14.601160 14.693757 12.414893 11.793553 11.679853 14.903597 14.981912 9.536429 10.404573 10.282288 8.079954 3.865417 5.379298 3.438392 2.192167 1.094221 2.179320 15.588243 14.177871 15.676689 14.352102 12.474504 12.287340 15.514771 14.045554 15.540323 14.124423 10.088412 9.840217 7.733988 5.518265 4.377925 2.538339 0.000000 14.655802 14.033514 5.699554 11.958416 5.888230 4.584240 2.090268 12.895147 12.676436 10.553892 9.753579 10.028334 13.285670 12.909386 7.695273 8.348704 8.672683 6.249866 3.318023 4.558699 3.874553 3.437787 2.189982 1.095540 13.842350 12.585519 13.689222 12.254975 10.320233 10.786443 13.809911 12.499261 13.549797 12.022951 7.880953 8.459347 5.668907 3.777034 4.965336 4.356947 2.525546 0.000000 0.3532024 0.0518858 0.0456829 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 12477 LenP2D= 38124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.17D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1871.16189644042 -1871.25885387207 -0.096957431653 -1871.33328184123 -0.074427969160 -1870.80166094533 0.531620895897 -1871.45720238209 -0.655541436752 -1871.49880473439 -0.041602352308 -1871.50074279871 -0.001938064314 -1871.50083278099 -0.000089982283 -1871.50087061187 -0.000037830873 -1871.50102844541 -0.000157833544 -1871.50103086571 -0.000002420298 -1871.50102828392 0.000002581788 -1871.50103250741 -0.000004223491 -1871.50103263015 -0.000000122735 -1871.50103263414 -0.000000003994 -1871.50103263444 -0.000000000296 -1871.50103263451 -0.000000000077 -1871.50103263447 0.000000000039 -1871.50103263 18 1.865087473616e+03 -8.445899880732e+03 2.687280365335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. -1.03806525e+00 1.23952219e+00 -4.46327779e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012955956 -0.034172043 0.012047885 0.024761021 0.028894311 0.000578336 0.020057493 -0.066009137 0.022908451 0.005756016 0.003129307 0.018605667 -0.004507444 -0.004866089 0.001635413 -0.007682002 -0.002172556 0.000992015 0.008310972 0.005773757 -0.002333466 -0.004645988 0.004988375 -0.002614789 -0.003177612 -0.004483039 -0.017060556 0.017504142 -0.002047197 -0.006246007 0.004022049 0.003683279 -0.001170758 -0.001779667 -0.004890031 0.001469781 -0.009871691 0.020191433 -0.014812873 -0.022969980 -0.020013791 0.007705178 -0.018751321 0.007181141 -0.002206845 -0.000429364 0.005478563 -0.001455427 -0.004244276 -0.011764304 0.004831657 0.016466420 -0.002792437 0.000423266 0.010747491 0.000942822 -0.000554065 -0.017878820 0.066250326 -0.023147613 0.001357861 -0.009466739 0.003283110 -0.004914684 -0.010658171 0.003793485 -0.005996667 0.010120714 -0.003332363 -0.001101481 0.006760186 -0.002320674 -0.003735701 0.000713888 -0.005257318 0.003932522 0.002085114 -0.004936324 -0.005373965 0.001981255 0.003627040 0.004412502 -0.004240178 0.007071618 0.001128646 0.002894281 -0.000560891 0.000190706 -0.003210084 -0.000265713 -0.001274885 0.001107735 0.003882097 0.002517115 0.002046855 0.003412482 0.000164041 -0.000133971 -0.003077671 0.003121172 -0.002105854 -0.003097414 -0.001938894 0.003878619 -0.001053857 -0.001135509 0.002215298 -0.000572717 -0.005972192 0.004018272 -0.000918978 -0.005813335 -0.002027492 0.000891495 0.002049119 0.001125674 -0.000441764 -0.002187958 -0.001636496 0.000601914 -0.003582082 0.001969766 -0.000589038 -0.000489725 -0.000741360 0.000266233 0.066250326 0.012116395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1871.52030822709 -1871.52032266304 -0.000014435946 -1871.52032267396 -0.000000010928 -1871.52032273984 -0.000000065872 -1871.52032277952 -0.000000039683 -1871.52032278253 -0.000000003011 -1871.52032278267 -0.000000000136 -1871.52032278280 -0.000000000138 -1871.52032278279 0.000000000012 -1871.52032278 9 1.864319343961e+03 -8.397967232739e+03 2.663642075246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698165 -100.696383 -18.735846 -14.055504 -14.049917 -14.035903 -14.024139 -10.002429 -9.969337 -9.967876 -9.965808 -9.964196 -9.963304 -9.962938 -9.957911 -9.942168 -9.941658 -9.936848 -9.930983 -9.917478 -9.917005 -9.914005 -9.912822 -9.909733 -9.176759 -9.174974 -7.002469 -7.000708 -6.988970 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0.219547 0.222401 0.222701 0.228352 0.236875 0.249820 0.251506 0.253093 0.257794 0.266971 0.273145 0.280809 0.285183 0.287099 0.290839 0.295298 0.308788 0.313546 0.315939 0.318117 0.320961 0.323972 0.325285 0.338970 0.340967 0.349509 0.352679 0.361382 0.362632 0.365100 0.368790 0.372554 0.374220 0.387651 0.389544 0.391446 0.397375 0.402590 0.408537 0.415429 0.419001 0.427625 0.429214 0.433948 0.441180 0.447377 0.453752 0.458929 0.464347 0.466933 0.504576 0.508450 0.515833 0.517445 0.546497 0.554387 0.558627 0.574976 0.583960 0.588183 0.599358 0.611871 0.614342 0.615637 0.623654 0.632544 0.640042 0.654464 0.657060 0.669317 0.675195 0.684775 0.703383 0.706409 0.715573 0.717856 0.730056 0.741294 0.757018 0.775020 0.798147 0.807014 0.814239 0.836294 0.860606 0.864388 0.870593 0.878327 0.884819 0.900449 0.907882 0.926051 0.936270 0.943170 0.948969 0.957624 0.979466 0.986087 0.998935 1.025774 1.029601 1.038582 1.044713 1.063149 1.072512 1.082287 1.095077 1.108838 1.118201 1.130677 1.138555 1.159055 1.167642 1.170876 1.213348 1.240533 1.254929 1.285942 1.307718 1.337410 1.409670 1.419217 1.451218 1.461052 1.480736 1.528980 1.566374 1.690276 5.894639 5.895886 5.897856 5.900662 5.914299 5.916280 8.649519 8.665358 22.279175 22.288194 22.447637 22.467832 22.478654 22.503043 22.532626 22.567023 22.568401 22.586669 22.596150 22.605946 22.618802 22.664909 22.716026 22.744581 22.783868 31.441560 31.518365 31.531310 31.554856 41.555475 217.523003 217.540981 137.017150 137.017149 29.117605 22.044243 22.047107 22.046671 22.045847 15.956547 15.957662 15.957663 15.957337 15.958023 15.958045 15.953893 15.955597 15.955989 15.953691 15.955498 15.954214 15.954436 15.954394 15.954330 15.954194 15.954121 21.398429 21.398434 20.479916 20.479895 20.497458 20.497815 20.497466 20.497845 2.240585 2.392347 1.791280 1.871294 1.720016 2.224641 2.206292 2.028201 1.741625 1.720248 2.032436 1.832606 1.714438 1.949738 1.805570 1.664533 1.672718 1.625219 1.632227 1.445727 1.656301 1.495993 1.120985 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2.339985 2.082261 2.087927 2.006166 1.812320 1.568812 2.009793 2.106418 1.862973 1.789678 1.913883 2.266841 2.315484 2.508932 2.003715 2.449660 2.337054 2.742249 2.255708 2.226478 2.153903 2.513865 1.948490 2.384734 2.424404 2.844965 2.452046 2.199980 2.766520 2.652313 2.308833 3.013214 2.540215 2.217029 2.445347 2.473692 2.843057 2.542932 3.105295 3.184149 2.628073 3.052209 2.115872 2.224384 2.891306 2.458685 2.625863 2.546570 2.615628 2.704859 2.840219 2.942171 2.836008 2.884604 2.757724 2.941923 3.016883 2.843940 2.855338 2.931383 3.039506 2.974854 3.116368 2.938367 2.835537 2.880669 2.908972 2.865891 2.669297 2.748601 2.759769 2.631663 2.822368 2.773441 2.777948 2.788919 2.743035 2.721649 2.742623 2.739016 2.766457 2.679884 2.742168 2.737429 2.836485 3.335262 3.034360 3.661708 2.860459 3.498278 2.987544 4.104889 4.000463 5.119020 16.529758 16.522856 16.521268 16.527668 16.559459 16.561880 34.760737 34.768848 57.411206 57.412229 57.412595 57.408838 57.407376 57.402793 57.413125 57.390654 57.394074 57.396285 57.400669 57.385784 57.389075 57.390389 57.384856 57.401303 57.382057 80.093527 80.070605 80.069696 80.045897 105.844993 561.709372 561.728944 1.864319343961D+03 PT4960.400S Sat Mar 3 21:58:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.013408 -0.004328 -0.186528 -0.170125 0.060805 -0.414381 -0.049188 -0.380110 -0.413790 0.472479 -0.374882 -0.361966 -0.626348 -0.619606 0.471618 -0.435187 -0.409001 -0.408526 -0.026737 0.203747 -0.258727 -0.182763 -0.165990 -0.361961 0.249796 0.246499 0.251640 0.243933 0.232214 0.238069 0.272623 0.292421 0.271490 0.295698 0.226803 0.284434 0.215996 0.317735 0.283764 0.247983 0.238826 0.244976 0.00000 -14.03590 -14.02414 -10.00243 -9.96934 -9.96788 -9.96581 -9.96420 -9.96330 -9.96294 -9.95791 -9.94217 -9.94166 -9.93685 -9.93098 -9.91748 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-0.01263 0.21596 1.34289 -1.88392 0.91307 0.02866 -0.56138 -0.33256 0.39803 -2.21372 0.05455 0.00860 -0.07234 0.13660 -0.00005 -0.00006 0.00018 -0.00011 0.00043 -0.00043 -0.00147 0.00041 -0.10565 0.03172 -0.01598 -0.00075 -0.00028 0.10462 -0.00452 -0.00416 0.00250 0.00181 -0.00742 0.00064 -0.02839 0.01202 -0.01633 -0.00904 0.00178 -0.02447 -0.09155 0.00210 -0.00277 0.01888 -0.00025 0.00008 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22404 0.97400 1.01230 1.08226 0.92816 1.79957 1.78723 1.80055 0.22800 0.22894 0.22790 0.87831 0.72130 0.89062 0.90949 0.67838 0.93895 0.74383 1.22404 0.97399 1.01231 1.08195 0.92841 1.79476 1.79145 1.80116 0.22837 0.22862 0.22788 0.81700 0.77484 0.89816 0.81647 0.76052 0.95271 1.13254 0.85916 0.97759 0.85121 1.32032 1.03315 1.01685 0.44803 0.22719 0.36490 1.15910 0.83118 0.80598 0.73368 0.94042 0.95117 1.19569 0.03946 0.10862 0.40270 1.15988 0.83011 0.89885 0.78288 0.83256 1.14745 0.88659 -0.05322 0.20779 0.26412 1.15919 0.83103 0.83441 0.73766 0.91436 1.02559 1.15072 0.09928 0.20456 0.44423 1.15971 0.83038 0.88096 0.75924 1.09471 0.99354 0.84769 0.19045 0.04217 0.28692 1.17432 0.81424 0.73470 0.63415 0.94027 0.80025 0.89894 0.20462 0.06177 0.12669 1.17432 0.81424 0.73470 0.63399 0.88771 0.84886 0.90316 0.16894 0.09843 0.12748 1.17442 0.81411 0.76729 0.31151 0.82603 0.93857 0.79961 -0.09448 -0.16599 0.17358 1.17430 0.81410 0.74417 0.53740 0.92650 0.89979 0.81542 0.07884 0.11228 0.26380 1.17431 0.81406 0.74509 0.54298 0.91965 0.91082 0.80771 0.02948 0.13928 0.26797 1.17449 0.81407 0.73651 0.77119 0.93568 0.73374 0.90916 0.26850 0.09437 0.14605 1.17449 0.81407 0.73652 0.77115 0.86720 0.79484 0.91615 0.21955 0.13978 0.15049 1.17432 0.81401 0.75536 0.40510 0.90026 0.91091 0.80953 -0.12097 -0.30072 0.17852 1.17439 0.81398 0.74989 0.58055 0.92350 0.92158 0.76281 0.11510 0.13669 0.24342 1.17439 0.81395 0.75192 0.59576 0.93474 0.92540 0.74628 0.11471 0.13686 0.21091 1.17437 0.81407 0.76517 0.52012 0.91483 0.89432 0.79133 0.06251 0.21457 0.24168 1.17441 0.81393 0.76899 0.43032 0.93266 0.85963 0.77531 0.03275 -0.02633 0.21446 1.17448 0.81410 0.79048 0.18983 0.89124 0.85343 0.76134 0.12399 0.05084 0.15906 1.17438 0.81408 0.75813 0.53220 0.91144 0.95590 0.74640 -0.03968 0.19096 0.21190 1.17445 0.81416 0.76176 0.51390 0.94344 0.91498 0.73627 0.08428 0.01689 0.21994 1.17441 0.81418 0.75932 0.51031 0.93877 0.91085 0.75776 0.11137 -0.03618 0.22467 1.17443 0.81418 0.77041 0.49138 0.87385 0.94784 0.76062 0.14107 0.16740 0.21528 0.51349 0.23809 0.51227 0.23440 0.51353 0.23687 0.51236 0.23673 0.51786 0.24945 0.51760 0.24807 0.51064 0.22159 0.51066 0.19446 0.51060 0.21993 0.51086 0.19541 0.51558 0.26058 0.51030 0.20700 0.51359 0.27769 0.47519 0.19455 0.50662 0.20841 0.51386 0.23983 0.51277 0.25115 0.51614 0.23775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.053816 -0.056451 -0.230941 -0.168001 0.042977 -0.401036 -0.085764 -0.389945 -0.391820 0.455364 -0.366579 -0.351345 -0.583765 -0.584236 0.473678 -0.421904 -0.404926 -0.392953 0.023870 0.191197 -0.255712 -0.180052 -0.165464 -0.356463 0.248426 0.253327 0.249594 0.250914 0.232687 0.234330 0.267774 0.294872 0.269464 0.293736 0.223836 0.282703 0.208720 0.330257 0.284970 0.246305 0.236072 0.246102 0.00000 -9.40683530e-01 1.56270931e+00 -3.67742844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3910 3.9720 -0.9347 4.7294 -116.3523 -169.1211 -156.8251 -12.6183 1.7334 -2.0785 31.0805 -21.6882 -9.3923 -12.6183 1.7334 -2.0785 -882.7000 60.6689 2.2092 -227.4020 19.1602 -10.0959 -82.7612 3.1768 -9.3398 -1.6611 -22014.3369 -3630.2612 -328.0627 -375.1997 -92.2495 22.6118 -90.3392 -31.3269 -32.7297 -5395.5375 -4269.8736 -621.4752 -139.6479 -0.3416 2.3404 0 -1871.5203228 4.347E-9 1.236E-5 23.1076147,-16.1246814,-6.9829333,-9.3813986,1.2887597,-1.5453503 C01 [X(C17H18Cl2N4O1)] -0.9406835 1.5627093 -0.3677428 @ -0.000014318 0.000041017 -0.000001130 -0.000024224 -0.000021843 0.000003660 0.000006200 0.000002749 0.000003824 -0.000008548 -0.000022636 0.000001683 -0.000008955 0.000006559 -0.000001685 -0.000015351 -0.000017861 -0.000012743 0.000004854 -0.000014382 -0.000024283 0.000003630 0.000021076 0.000017281 0.000012139 0.000008562 -0.000008099 -0.000011515 0.000012334 0.000023733 0.000002134 -0.000007200 -0.000008428 0.000003578 -0.000001696 -0.000006547 0.000015734 -0.000068331 0.000018187 0.000042566 0.000041432 -0.000001058 0.000003430 0.000002425 0.000002347 0.000003848 -0.000000641 -0.000004067 0.000003880 -0.000003144 0.000004419 0.000001369 0.000012513 -0.000014363 -0.000000170 0.000008950 0.000015711 0.000009330 0.000004249 -0.000001545 -0.000007057 -0.000009959 -0.000001239 -0.000003215 0.000002673 -0.000001826 -0.000003576 -0.000004941 0.000003323 -0.000002053 0.000004264 -0.000011338 0.000001924 0.000003739 0.000016596 -0.000000498 0.000006163 -0.000000776 -0.000009201 -0.000001859 -0.000001176 -0.000009892 0.000000155 -0.000016524 0.000001541 0.000000984 -0.000008269 0.000007604 -0.000005036 0.000001227 -0.000001157 0.000005015 -0.000004144 -0.000005432 0.000003652 0.000001107 -0.000005328 0.000001990 0.000003412 0.000001403 0.000000801 -0.000001772 0.000000036 -0.000000542 -0.000004919 0.000001015 -0.000000327 0.000003235 -0.000000589 -0.000008552 -0.000001021 0.000006056 -0.000000975 0.000022201 0.000001761 0.000003629 0.000005112 -0.000001374 -0.000000152 0.000000171 -0.000001547 -0.000001758 -0.000005068 -0.000000035 -0.000003095 -0.000005206 347.1140999999998 AuxInfo=1/0/N:22,23,21,16,17,11,12,13,14,24,8,9,18,15,10,19,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s7;s3s6s19;s19;s21;s22;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266524 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.1140999999998 0 1 AuxInfo=1/0/N:22,23,21,16,17,11,12,13,14,24,8,9,18,15,10,19,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s7;s3s6s19;s19;s21;s22;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22439.inp" -scrdir="/scratch/" chk=000266524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266524 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 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000061 0.000015 0.015189 0.003023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.950604e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1998.4855032124 292 672 292 95 95 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1140999999998 AuxInfo=1/0/N:22,23,21,16,17,11,12,13,14,24,8,9,18,15,10,19,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s7;s3s6s19;s19;s21;s22;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.362859 0.000000 10.319169 12.300405 0.000000 4.151240 4.150814 8.930886 0.000000 8.810910 9.596271 2.867459 6.546616 0.000000 10.162930 10.756090 2.369289 7.887915 1.380494 0.000000 12.809229 12.921617 3.631419 10.410702 4.025981 2.655632 0.000000 2.803527 5.008659 9.297332 1.474105 7.224692 8.601929 11.212193 0.000000 4.998755 2.806089 10.147300 1.473218 7.597365 8.881067 11.287520 2.513869 0.000000 4.973969 4.953099 7.637664 1.411469 5.161222 6.489910 9.000250 2.518604 2.515466 0.000000 6.344885 4.790114 7.629692 2.476915 4.888707 6.084954 8.398316 3.833500 2.922861 1.429496 0.000000 4.825134 6.327918 6.485399 2.478270 4.299794 5.678033 8.297820 2.925836 3.833841 1.433685 2.447654 0.000000 1.890215 6.009597 9.457510 2.485431 7.566966 8.931380 11.550423 1.540820 3.380700 3.296635 4.582425 3.442460 0.000000 5.991829 1.890765 10.659255 2.482294 8.066679 9.298199 11.612317 3.375815 1.540916 3.281524 3.424942 4.568271 4.597419 0.000000 7.238271 7.202093 5.185841 4.293432 2.423135 3.664930 6.121155 5.215963 5.216787 2.881972 2.467112 2.461966 5.727273 5.706491 0.000000 7.324729 6.026948 6.542671 3.759306 3.706334 4.796342 7.020135 4.982662 4.327803 2.464620 1.405121 2.811369 5.624249 4.730702 1.420803 0.000000 6.062696 7.300505 5.178184 3.759771 2.900234 4.279432 6.907036 4.325749 4.984325 2.469102 2.819859 1.400345 4.747118 5.607405 1.425070 2.435011 0.000000 8.540642 8.478191 4.179426 5.754260 1.321188 2.298744 4.664933 6.647416 6.639536 4.342802 3.797149 3.807625 7.097460 7.060147 1.460984 2.499178 2.525122 0.000000 12.267045 13.124892 2.435607 10.260973 3.714721 2.401179 1.372455 10.900352 11.280347 8.871980 8.481713 7.980591 11.165300 11.675895 6.065403 7.173037 6.583106 4.687022 0.000000 10.771121 11.992386 1.262892 8.911619 2.419846 1.391607 2.468618 9.470339 10.007465 7.547175 7.303707 6.565860 9.715604 10.457725 4.841340 6.078309 5.181079 3.591268 1.514334 0.000000 13.156574 14.443708 2.890957 11.441720 4.929367 3.710539 2.447978 11.978388 12.526592 10.075411 9.782209 9.086126 12.185038 12.943116 7.335272 8.506859 7.707262 6.008629 1.413314 2.530249 0.000000 14.531834 15.514765 4.299763 12.681523 6.135996 4.826889 2.834679 13.284569 13.707356 11.296213 10.899016 10.374426 13.512271 14.082791 8.491723 9.574672 8.982525 7.102014 2.427324 3.817160 1.411478 0.000000 15.010412 15.342823 5.084317 12.810338 6.330234 4.952955 2.437942 13.553315 13.717729 11.402983 10.834525 10.629618 13.845874 14.032818 8.532484 9.458021 9.230099 7.084167 2.771854 4.286040 2.435520 1.414710 0.000000 14.166173 14.070817 4.771948 11.712818 5.382670 4.015702 1.360718 12.548764 12.541353 10.301474 9.632707 9.640924 12.892725 12.828619 7.419823 8.238631 8.254609 5.959050 2.342183 3.717156 2.779522 2.434649 1.415132 0.000000 2.957976 4.593620 10.324527 2.111402 8.231088 9.602562 12.195247 1.104368 2.569160 3.381179 4.554879 3.954704 2.168782 3.143653 6.165876 5.802986 5.344891 7.608213 11.910464 10.489696 12.997262 14.297136 14.546895 13.523623 0.000000 2.948077 5.723158 8.711621 2.134626 6.828560 8.200093 10.829071 1.103985 3.370121 2.710474 4.092338 2.655582 2.181142 3.948390 5.036541 5.048147 3.977946 6.398173 10.428046 8.972349 11.444368 12.774163 13.116951 12.175384 1.770198 0.000000 4.578554 2.974714 10.977792 2.111837 8.513463 9.820871 12.266148 2.571739 1.104195 3.382451 3.955032 4.560357 3.150479 2.169546 6.172240 5.351169 5.809366 7.609480 12.212782 10.905960 13.431976 14.638923 14.689636 13.532828 2.314943 3.591481 0.000000 5.719465 2.939932 10.106465 2.133589 7.449886 8.669768 10.971661 3.371599 1.104141 2.709928 2.657902 4.096670 3.957217 2.181626 5.046488 3.989021 5.057985 6.395754 11.063324 9.861489 12.351316 13.479350 13.406064 12.185978 3.590207 4.230543 1.770408 0.000000 6.808082 3.951332 8.627557 2.737838 5.830248 6.948090 9.120568 4.206589 2.586588 2.200865 1.093797 3.452855 5.001782 2.918679 3.441731 2.151819 3.913181 4.650566 9.322038 8.221896 10.658568 11.717615 11.555894 10.298131 4.724450 4.652492 3.628820 2.074955 0.000000 3.986030 6.795486 6.753258 2.733822 4.935223 6.306772 8.959868 2.584186 4.202050 2.201939 3.450622 1.093875 2.927075 4.986165 3.437858 3.904838 2.146000 4.669814 8.499027 7.025976 9.498019 10.837859 11.215921 10.317373 3.625255 2.069996 4.724470 4.651133 4.378925 0.000000 2.433427 5.715219 10.247711 2.798372 8.236829 9.581417 12.152802 2.206828 3.236893 3.761978 4.852578 4.194947 1.100178 4.592205 6.280113 5.985262 5.469050 7.660724 11.845785 10.432811 12.907318 14.205531 14.474780 13.474986 2.521552 3.109529 2.742273 3.662084 5.071506 3.868501 0.000000 2.434283 6.670397 8.568554 2.802713 6.782855 8.122898 10.729530 2.209883 3.902229 3.138544 4.387540 2.953867 1.099264 5.185887 5.126674 5.214779 4.091643 6.409850 10.301858 8.853244 11.290211 12.619750 12.985226 12.069938 3.103788 2.558980 3.889311 4.279594 4.979449 2.424760 1.807229 0.000000 5.693774 2.433890 10.993358 2.805207 8.540343 9.802199 12.175274 3.237971 2.206825 3.760513 4.189435 4.851536 4.592362 1.100120 6.270188 5.462644 5.979447 7.637670 12.153213 10.887915 13.371231 14.548169 14.571633 13.414067 2.736552 3.663386 2.514597 3.109048 3.869820 5.068555 4.700905 5.313618 0.000000 6.641935 2.434680 10.043218 2.786872 7.400083 8.568034 10.790686 3.880492 2.208886 3.106038 2.925247 4.351239 5.172581 1.099272 5.086800 4.061941 5.176617 6.349559 10.916815 9.760650 12.204256 13.300091 13.197316 11.975659 3.867327 4.249189 3.103895 2.566280 2.416034 4.941567 5.302068 5.589358 1.807072 0.000000 8.351324 6.246793 6.894541 4.635090 4.031959 4.878563 6.788736 5.950456 4.950397 3.450206 2.160546 3.908826 6.602577 5.211187 2.181555 1.097501 3.434558 2.715172 7.150525 6.242557 8.536661 9.484449 9.206822 7.909115 6.702393 6.076656 5.990107 4.447370 2.454378 5.002338 6.867404 6.218307 6.039984 4.444242 0.000000 6.310756 8.332430 4.339664 4.646426 2.572981 3.903742 6.555413 4.964966 5.959865 3.462193 3.914644 2.170777 5.245829 6.591221 2.170492 3.423499 1.094836 2.734433 6.031837 4.554294 7.032342 8.366590 8.762421 7.916016 6.000313 4.454823 6.719323 6.090950 5.007832 2.471746 6.063862 4.487329 6.869583 6.180963 4.335419 0.000000 9.414201 8.576882 4.779993 6.321149 2.130330 2.547194 4.381260 7.367789 7.011998 4.932900 4.090637 4.658152 7.867819 7.337776 2.196928 2.687468 3.495349 1.109713 4.728325 3.938417 6.124750 7.051943 6.813551 5.561114 8.277560 7.210888 8.023414 6.639358 4.744232 5.606550 8.335758 7.228981 8.011029 6.547091 2.432571 3.829443 0.000000 10.888826 10.865474 3.237085 8.317630 2.136845 1.038301 2.106480 9.165431 9.181210 6.906267 6.296102 6.271607 9.547501 9.531628 4.024500 4.925870 4.902325 2.564528 2.426207 2.056994 3.838339 4.711458 4.539137 3.397107 10.138560 8.835836 10.160993 8.877649 7.044214 7.009968 10.128796 8.773095 10.109562 8.739299 4.773007 4.705547 2.340596 0.000000 12.826789 14.657232 2.553113 11.440773 5.091876 4.063416 3.414480 11.847257 12.611628 10.117471 9.978010 9.016173 11.994409 13.073766 7.510907 8.779188 7.681014 6.297284 2.161158 2.706489 1.093625 2.206550 3.448961 3.871144 12.870846 11.254486 13.471709 12.509128 10.917390 9.306172 12.765802 11.082881 13.435525 12.389269 8.939801 6.885526 6.592248 4.438336 0.000000 15.288701 16.538755 4.986306 13.617113 7.089261 5.821686 3.929541 14.158002 14.683356 12.245298 11.906362 11.267299 14.350563 15.072763 9.477300 10.600721 9.887544 8.114050 3.427932 4.707928 2.181325 1.094867 2.184593 3.434503 15.174984 13.611535 15.598393 14.481638 12.748983 11.669361 15.068546 13.441283 15.507813 14.303171 10.546002 9.207650 8.114124 5.776562 2.562092 0.000000 16.090515 16.241320 6.166575 13.824946 7.383713 6.003526 3.415348 14.601159 14.693757 12.414893 11.793552 11.679853 14.903598 14.981911 9.536429 10.404574 10.282288 8.079954 3.865417 5.379299 3.438392 2.192167 1.094221 2.179320 15.588243 14.177872 15.676688 14.352102 12.474503 12.287340 15.514771 14.045554 15.540323 14.124423 10.088412 9.840217 7.733987 5.518265 4.377926 2.538339 0.000000 14.655802 14.033514 5.699554 11.958416 5.888229 4.584239 2.090267 12.895146 12.676435 10.553892 9.753579 10.028333 13.285670 12.909386 7.695272 8.348704 8.672683 6.249865 3.318023 4.558699 3.874552 3.437787 2.189982 1.095539 13.842350 12.585518 13.689222 12.254974 10.320232 10.786442 13.809910 12.499260 13.549796 12.022951 7.880953 8.459346 5.668906 3.777034 4.965336 4.356946 2.525546 0.000000 C17H18Cl2N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.1140999999998 AuxInfo=1/0/N:22,23,21,16,17,11,12,13,14,24,8,9,18,15,10,19,20,1,2,7,5,6,4,3/E:(4,5)(6,7)(8,9)(11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;s7;s3s6s19;s19;s21;s22;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3532024 0.0518858 0.0456829 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= 17766 NPrTT= 88966 LenC2= 12477 LenP2D= 38124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.17D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1871.18669632983 -1871.27509948294 -0.088403153116 -1871.33875227591 -0.063652792964 -1870.82461663930 0.514135636603 -1871.48022644819 -0.655609808892 -1871.51672796067 -0.036501512471 -1871.51985408438 -0.003126123711 -1871.52008678508 -0.000232700702 -1871.52012651260 -0.000039727521 -1871.52013270452 -0.000006191918 -1871.52033177835 -0.000199073834 -1871.52033396579 -0.000002187441 -1871.52033100315 0.000002962637 -1871.52033526934 -0.000004266181 -1871.52033541962 -0.000000150286 -1871.52033542684 -0.000000007214 -1871.52033542707 -0.000000000234 -1871.52033542710 -0.000000000029 -1871.52033542703 0.000000000068 -1871.52033543 19 1.864319298074e+03 -8.397967153517e+03 2.663642016804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 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= 580000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.86D+03 3.19D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.56D+02 5.61D+00. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.41D+00 1.23D-01. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.21D-03 2.14D-03. 99 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.00D-07 4.61D-05. 18 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.29D-11 6.13D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.71D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 566.270 13.097 249.904 5.078 28.505 116.131 919.449 67.322 520.323 22.905 94.288 192.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4735.900S Sat Mar 3 22:18:24 2018 -100.69816 -100.69638 -18.73585 -14.05550 -14.04993 -14.03590 -14.02414 -10.00243 -9.96934 -9.96787 -9.96581 -9.96420 -9.96330 -9.96294 -9.95791 -9.94217 -9.94166 -9.93685 -9.93098 -9.91748 -9.91701 -9.91401 -9.91282 -9.90973 -9.17676 -9.17497 -7.00246 -7.00071 -6.98897 -6.98870 -6.98717 -6.98690 -0.96059 -0.91471 -0.89576 -0.88793 -0.79469 -0.78589 -0.78014 -0.76852 -0.74840 -0.71931 -0.70684 -0.70199 -0.68253 -0.65410 -0.61793 -0.59525 -0.59318 -0.58830 -0.56350 -0.56073 -0.53329 -0.52980 -0.50407 -0.49567 -0.47990 -0.46155 -0.45823 -0.44265 -0.44069 -0.43843 -0.42925 -0.41974 -0.40856 -0.40203 -0.39679 -0.39336 -0.38611 -0.38163 -0.37385 -0.36997 -0.36944 -0.36212 -0.36098 -0.35444 -0.34815 -0.34083 -0.33850 -0.33507 -0.31864 -0.30654 -0.28091 -0.27867 -0.26638 -0.26411 -0.26270 -0.26110 -0.25212 -0.24817 -0.23611 -0.22283 -0.21936 -0.20256 -0.17582 -0.09920 -0.07816 -0.06508 -0.04870 -0.04236 -0.03068 0.00039 0.01400 0.05834 0.06142 0.07690 0.07886 0.08534 0.08542 0.08703 0.09794 0.10173 0.10555 0.10785 0.10982 0.11201 0.11523 0.11915 0.13114 0.14245 0.14628 0.14936 0.15354 0.16521 0.16749 0.17228 0.17514 0.18773 0.19111 0.19766 0.20324 0.20936 0.21954 0.22239 0.22270 0.22835 0.23687 0.24982 0.25150 0.25309 0.25779 0.26697 0.27314 0.28081 0.28519 0.28711 0.29084 0.29529 0.30878 0.31355 0.31594 0.31812 0.32096 0.32397 0.32528 0.33897 0.34097 0.34952 0.35268 0.36138 0.36263 0.36510 0.36879 0.37255 0.37422 0.38765 0.38954 0.39145 0.39737 0.40258 0.40854 0.41542 0.41899 0.42761 0.42921 0.43395 0.44117 0.44737 0.45375 0.45893 0.46435 0.46693 0.50457 0.50845 0.51583 0.51744 0.54649 0.55439 0.55862 0.57497 0.58395 0.58818 0.59935 0.61187 0.61435 0.61564 0.62366 0.63254 0.64004 0.65445 0.65705 0.66931 0.67519 0.68478 0.70339 0.70641 0.71557 0.71786 0.73005 0.74130 0.75701 0.77501 0.79814 0.80701 0.81424 0.83629 0.86061 0.86439 0.87059 0.87832 0.88481 0.90045 0.90788 0.92605 0.93626 0.94316 0.94897 0.95762 0.97946 0.98608 0.99893 1.02577 1.02959 1.03858 1.04470 1.06314 1.07251 1.08228 1.09507 1.10883 1.11820 1.13067 1.13856 1.15906 1.16764 1.17087 1.21334 1.24054 1.25493 1.28594 1.30771 1.33740 1.40967 1.41921 1.45122 1.46106 1.48073 1.52897 1.56637 1.69028 5.89464 5.89589 5.89785 5.90067 5.91431 5.91628 8.64953 8.66536 22.27917 22.28819 22.44764 22.46783 22.47865 22.50304 22.53262 22.56702 22.56840 22.58667 22.59615 22.60595 22.61880 22.66491 22.71603 22.74458 22.78387 31.44156 31.51837 31.53130 31.55485 41.55547 217.52301 217.54098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.053820 -0.056454 -0.230937 -0.167994 0.042989 -0.401051 -0.085784 -0.389957 -0.391885 0.455324 -0.366585 -0.351326 -0.583756 -0.584198 0.473702 -0.421921 -0.404923 -0.392979 0.023902 0.191195 -0.255696 -0.180069 -0.165458 -0.356479 0.248424 0.253338 0.249606 0.250938 0.232699 0.234327 0.267770 0.294873 0.269461 0.293728 0.223845 0.282697 0.208732 0.330261 0.284974 0.246313 0.236070 0.246106 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 Cl Cl O N N N N C C C C C C C C C C C C C C C C C -0.053820 -0.056454 -0.230937 -0.167994 0.042989 -0.070790 -0.085784 0.111805 0.108658 0.455324 -0.133887 -0.116999 -0.021112 -0.021009 0.473702 -0.198076 -0.122226 -0.184247 0.023902 0.191195 0.029278 0.066244 0.070612 -0.110373 0.00000 9.41802649e-01 -1.55269645e+00 -4.05937830e-01 5.66270357e+02 1.30965331e+01 2.49903924e+02 5.07830013e+00 2.85045527e+01 1.16130672e+02 -2.5565 0.0001 0.0013 0.0015 1.9592 5.2329 18.3228 21.4839 24.4116 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3017 21.4775 24.3904 30.6459 44.7231 48.6991 61.6814 74.8218 97.7204 104.8675 125.5179 130.0325 161.4930 180.7018 201.6996 208.2203 225.1579 241.4026 252.5140 269.9470 297.8711 344.5005 359.9234 400.2601 402.4579 410.2862 426.0836 449.2615 468.5020 494.6796 524.7853 542.1538 591.3996 616.8877 633.7238 669.1292 677.2665 696.4278 698.6782 737.0538 737.6590 753.8587 783.6931 790.4446 798.2198 807.9738 812.7736 832.8537 833.2629 904.7394 918.7528 926.1393 951.1762 956.0408 970.9384 972.1376 987.5776 996.7006 997.8929 1014.9375 1028.1247 1034.7569 1034.9967 1041.7040 1045.7328 1084.5326 1118.2410 1133.6480 1143.2888 1160.1613 1181.2541 1199.9972 1221.2546 1240.6610 1253.3260 1254.9137 1257.6086 1277.5083 1285.4205 1292.9179 1320.2310 1327.1890 1341.0505 1351.9149 1353.8895 1375.6906 1390.8056 1418.1002 1439.9442 1447.3768 1459.1619 1459.9972 1484.4288 1496.1423 1504.7407 1521.5520 1549.4827 1562.3186 1578.3965 1587.1993 1624.5540 1630.3861 2967.3974 3014.8298 3019.7867 3062.9772 3063.5927 3071.0365 3076.4279 3117.7469 3136.2818 3146.3577 3147.9285 3148.2900 3148.5899 3159.3069 3167.9222 3169.6631 3180.2602 3297.1358 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