Gaussian 09 GINC-KIMIK2035 CBGUSER 000264451 EM64L-G09RevD.01 26-Feb-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 314.5295999999998 0 1 AuxInfo=1/0/N:20,15,16,18,19,14,10,11,12,6,17,9,5,7,8,13,1,2,3,4/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:35ClClClOC3CC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s7;s6;s5;s7;s9;s1s2s3s8;s9;s10;s11s15;s12;s14;s17s18;s17;s6;s6;s8;s10;s11;s12;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23927.inp" -scrdir="/scratch/" chk=000264451.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 000264451 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 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 20 20 13 13 13 8 32 6 7 10 9 21 22 8 11 13 23 12 14 15 24 16 25 17 26 18 27 16 28 29 19 20 19 30 31 33 34 35 1.7554 1.7436 1.7711 1.4253 0.9849 1.5062 1.4074 1.4054 1.5077 1.1142 1.1141 1.5067 1.4047 1.5559 1.1203 1.4017 1.402 1.3948 1.0904 1.3944 1.0941 1.4022 1.0883 1.398 1.0867 1.3995 1.0896 1.0882 1.405 1.4945 1.3959 1.0895 1.087 1.0987 1.1001 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 5 5 5 9 9 21 5 5 8 4 4 4 7 7 13 6 6 12 5 5 15 7 7 16 9 9 17 1 1 1 2 2 3 9 9 18 10 10 16 11 11 15 12 12 19 14 14 19 17 17 18 17 17 17 33 33 34 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 32 7 10 10 9 21 22 21 22 22 8 11 11 7 13 23 13 23 23 12 14 14 15 24 24 16 25 25 17 26 26 2 3 8 3 8 8 18 27 27 16 28 28 15 29 29 19 20 20 19 30 30 18 31 31 33 34 35 34 35 35 111.2697 122.2915 118.7244 118.9754 112.7555 108.3459 111.8602 111.0131 108.1654 104.3993 121.316 120.0256 118.6556 106.961 106.633 110.2326 111.3614 112.148 109.3365 119.9114 120.1134 119.9637 120.701 119.356 119.9403 120.4286 119.1399 120.4269 120.226 119.7508 120.0194 109.4124 107.8611 111.1107 108.102 111.5412 108.6925 119.6828 120.4734 119.8438 120.1482 119.8906 119.9611 119.7145 120.0894 120.1961 119.6305 120.09 120.2756 120.5808 119.6608 119.7584 119.9154 120.0982 119.9864 112.2043 110.6664 112.4415 107.1448 106.9207 107.1619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 21 21 22 22 5 5 5 11 11 11 5 5 8 8 4 4 4 7 7 7 23 23 23 6 6 14 14 6 6 12 12 5 5 24 24 7 7 25 25 9 9 26 26 9 9 27 27 10 10 28 28 12 12 20 20 12 12 12 19 19 19 14 14 30 30 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 18 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 19 7 13 23 9 21 22 9 21 22 8 11 8 11 15 24 15 24 12 14 12 14 12 14 4 13 23 4 13 23 16 25 16 25 1 2 3 1 2 3 1 2 3 17 26 17 26 18 27 18 27 16 28 16 28 15 29 15 29 19 20 19 20 19 30 19 30 11 29 11 29 18 31 18 31 33 34 35 33 34 35 17 31 17 31 -167.2142 73.54 -45.0415 -128.7162 108.0016 -6.5385 52.3645 -70.9177 174.5422 0.7237 -179.8877 179.6404 -0.971 179.4832 -1.1139 0.5275 179.9303 55.2219 -126.0116 177.0085 -4.225 -69.0123 109.7542 148.1462 -95.7105 27.182 -31.2506 84.8928 -152.2147 0.767 -178.4611 -179.8282 0.9437 176.8786 54.5054 -64.5855 60.5344 -61.8388 179.0702 -63.9553 173.6715 54.5805 178.8225 -1.8856 0.0542 179.3461 -178.6148 1.392 0.151 -179.8422 0.1316 179.9799 -179.2678 0.5805 -0.1012 179.9057 179.117 -0.8761 -0.2783 -179.5622 -179.5683 1.1479 -0.1316 179.914 179.8617 -0.0927 -0.3481 179.6449 179.8036 -0.2033 0.2976 -179.7541 179.5801 -0.4716 -32.977 86.6441 -153.5545 147.7438 -92.6351 27.1663 -0.0934 179.9583 179.861 -0.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 64723 LenC2= 11376 LenP2D= 35184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.27D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00082 0.00419 0.00572 0.00767 0.01153 0.01496 0.01582 0.01642 0.01917 0.02036 0.02063 0.02065 0.02079 0.02090 0.02108 0.02119 0.02122 0.02131 0.02136 0.02139 0.02195 0.02255 0.02517 0.04786 0.05622 0.06279 0.06390 0.06880 0.07230 0.07746 0.08235 0.09501 0.10416 0.13568 0.15316 0.15838 0.15919 0.15956 0.15994 0.16000 0.16003 0.16010 0.16025 0.16115 0.16161 0.16303 0.16485 0.18258 0.20174 0.21236 0.21681 0.21985 0.22036 0.22494 0.23445 0.23483 0.24150 0.24795 0.25036 0.26429 0.27015 0.28204 0.29441 0.30543 0.31092 0.31617 0.32005 0.32189 0.32323 0.32493 0.33197 0.33949 0.34173 0.34199 0.34725 0.34761 0.34862 0.34882 0.34985 0.35114 0.35173 0.35513 0.36274 0.36812 0.41078 0.41553 0.41974 0.42359 0.43301 0.45179 0.45409 0.45689 0.45841 0.46224 0.47586 0.47716 0.51021 0.55685 RFO step: Lambda=-3.40291517D-08. 1 2 0.00043354 0.00000014 0.00000012 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 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 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 3.51185 3.49314 3.60312 2.75309 1.87910 2.89387 2.69464 2.68532 2.89000 2.09240 2.08942 2.87965 2.68470 2.96866 2.09524 2.68186 2.67452 2.66006 2.07140 2.65879 2.06547 2.67426 2.07456 2.67289 2.07326 2.67323 2.07065 2.06971 2.68524 2.87175 2.66564 2.07126 2.07339 2.08535 2.09220 2.08893 1.90453 2.17410 2.04793 2.06114 1.99612 1.89876 1.93636 1.90008 1.89320 1.83189 2.13937 2.09256 2.05095 1.88181 1.90537 1.93285 1.99920 1.93328 1.81122 2.10566 2.10445 2.07265 2.12624 2.06574 2.09111 2.11233 2.07041 2.10013 2.12503 2.07795 2.08014 1.90999 1.87215 1.94367 1.87712 1.98352 1.87251 2.09925 2.08998 2.09396 2.08831 2.09464 2.10017 2.08533 2.09523 2.10261 2.06697 2.11267 2.10351 2.09894 2.09168 2.09255 2.10351 2.08651 2.09316 1.94712 1.93938 1.94435 1.87714 1.88378 1.86858 -3.11465 0.98670 -0.99697 -2.25559 1.89926 -0.10741 0.89278 -1.23555 3.04097 0.00819 3.12249 -3.14023 -0.02593 3.13769 -0.01835 0.00243 3.12957 0.89505 -2.27809 3.02267 -0.15048 -1.27628 1.83376 2.44792 -1.71059 0.33050 -0.66699 1.45768 -2.78441 0.02882 -3.08615 -3.13870 0.02951 -3.12555 0.99086 -1.08178 1.04590 -1.12087 3.08967 -1.06396 3.05245 0.97981 3.10353 -0.05077 -0.00707 3.12181 -3.10674 0.03597 0.00389 -3.13659 0.01884 -3.13507 -3.10810 0.02118 -0.00735 3.14014 3.10717 -0.02853 0.00638 -3.12623 -3.12249 0.02809 -0.00022 -3.13690 3.14026 0.00357 -0.01628 3.11939 3.13766 -0.00985 -0.00253 3.13470 3.13012 -0.01584 -0.23591 1.85875 -2.34245 2.91486 -1.27366 0.80832 -0.00048 -3.13769 3.13621 -0.00100 -0.00004 -0.00002 0.00007 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 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 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00004 0.00027 -0.00009 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00021 -0.00006 0.00006 -0.00015 0.00000 0.00000 0.00010 -0.00002 0.00008 -0.00004 0.00002 -0.00002 0.00004 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00004 0.00003 0.00000 0.00007 0.00038 -0.00002 0.00028 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00009 -0.00013 -0.00040 -0.00043 -0.00082 -0.00099 -0.00088 -0.00051 -0.00067 -0.00057 0.00006 0.00009 0.00001 0.00005 3.51159 3.49305 3.60357 2.75293 1.87908 2.89386 2.69463 2.68533 2.89004 2.09241 2.08943 2.87967 2.68470 2.96867 2.09524 2.68181 2.67453 2.66006 2.07139 2.65879 2.06548 2.67427 2.07457 2.67289 2.07325 2.67323 2.07065 2.06971 2.68522 2.87174 2.66569 2.07126 2.07336 2.08540 2.09222 2.08888 1.90453 2.17405 2.04797 2.06114 1.99618 1.89873 1.93634 1.90011 1.89321 1.83183 2.13936 2.09257 2.05095 1.88183 1.90539 1.93293 1.99913 1.93327 1.81119 2.10564 2.10447 2.07266 2.12623 2.06576 2.09111 2.11232 2.07042 2.10014 2.12503 2.07793 2.08016 1.91004 1.87209 1.94383 1.87705 1.98355 1.87239 2.09925 2.08999 2.09395 2.08832 2.09464 2.10016 2.08533 2.09524 2.10260 2.06699 2.11257 2.10359 2.09893 2.09166 2.09258 2.10350 2.08644 2.09324 1.94711 1.93936 1.94437 1.87702 1.88382 1.86866 -3.11420 0.98721 -0.99646 -2.25540 1.89939 -0.10718 0.89311 -1.23529 3.04133 0.00834 3.12260 -3.14022 -0.02596 3.13760 -0.01843 0.00246 3.12961 0.89468 -2.27844 3.02232 -0.15080 -1.27667 1.83339 2.44794 -1.71059 0.33042 -0.66693 1.45772 -2.78445 0.02884 -3.08617 -3.13873 0.02945 -3.12557 0.99063 -1.08186 1.04590 -1.12109 3.08961 -1.06390 3.05230 0.97981 3.10354 -0.05067 -0.00709 3.12189 -3.10678 0.03599 0.00387 -3.13655 0.01881 -3.13511 -3.10814 0.02113 -0.00736 3.14010 3.10720 -0.02852 0.00645 -3.12585 -3.12251 0.02838 -0.00021 -3.13686 3.14020 0.00355 -0.01628 3.11943 3.13768 -0.00980 -0.00262 3.13457 3.12973 -0.01627 -0.23673 1.85777 -2.34333 2.91435 -1.27433 0.80775 -0.00042 -3.13759 3.13622 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.002670 0.000434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.809053e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 20 20 13 13 13 8 32 6 7 10 9 21 22 8 11 13 23 12 14 15 24 16 25 17 26 18 27 16 28 29 19 20 19 30 31 33 34 35 1.8584 1.8485 1.9067 1.4569 0.9944 1.5314 1.4259 1.421 1.5293 1.1073 1.1057 1.5238 1.4207 1.5709 1.1088 1.4192 1.4153 1.4076 1.0961 1.407 1.093 1.4152 1.0978 1.4144 1.0971 1.4146 1.0957 1.0952 1.421 1.5197 1.4106 1.0961 1.0972 1.1035 1.1071 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 6 6 7 5 5 5 9 9 21 5 5 8 4 4 4 7 7 13 6 6 12 5 5 15 7 7 16 9 9 17 1 1 1 2 2 3 9 9 18 10 10 16 11 11 15 12 12 19 14 14 19 17 17 18 17 17 17 33 33 34 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 32 7 10 10 9 21 22 21 22 22 8 11 11 7 13 23 13 23 23 12 14 14 15 24 24 16 25 25 17 26 26 2 3 8 3 8 8 18 27 27 16 28 28 15 29 29 19 20 20 19 30 30 18 31 31 33 34 35 34 35 35 109.1215 124.5669 117.3377 118.0944 114.369 108.7909 110.9455 108.8664 108.4726 104.9593 122.577 119.8948 117.5106 107.8197 109.1699 110.7441 114.5457 110.7686 103.7752 120.6453 120.5764 118.7543 121.8248 118.3582 119.8118 121.0276 118.626 120.3287 121.7551 119.0576 119.1834 109.4344 107.2663 111.3643 107.5511 113.6474 107.2871 120.2779 119.7471 119.975 119.6513 120.0138 120.3311 119.4806 120.0478 120.4708 118.4287 121.0472 120.5221 120.2605 119.8446 119.8943 120.5225 119.548 119.9291 111.5618 111.1186 111.4033 107.552 107.9328 107.0615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 21 21 22 22 5 5 5 11 11 11 5 5 8 8 4 4 4 7 7 7 23 23 23 6 6 14 14 6 6 12 12 5 5 24 24 7 7 25 25 9 9 26 26 9 9 27 27 10 10 28 28 12 12 20 20 12 12 12 19 19 19 14 14 30 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 18 18 18 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 7 13 23 9 21 22 9 21 22 8 11 8 11 15 24 15 24 12 14 12 14 12 14 4 13 23 4 13 23 16 25 16 25 1 2 3 1 2 3 1 2 3 17 26 17 26 18 27 18 27 16 28 16 28 15 29 15 29 19 20 19 20 19 30 19 30 11 29 11 29 18 31 18 31 33 34 35 33 34 35 17 31 17 -178.4565 56.5335 -57.1221 -129.2359 108.8195 -6.154 51.1525 -70.7921 174.2345 0.4694 178.9055 -179.9218 -1.4857 179.7764 -1.0515 0.139 179.3111 51.2828 -130.5252 173.1861 -8.6219 -73.1254 105.0666 140.2555 -98.0099 18.9364 -38.2158 83.5187 -159.535 1.6515 -176.8234 -179.8343 1.6908 -179.0808 56.7723 -61.9816 59.9255 -64.2213 177.0248 -60.9605 174.8926 56.1388 177.8193 -2.9089 -0.4051 178.8667 -178.003 2.0611 0.2227 -179.7132 1.0792 -179.6263 -178.0811 1.2134 -0.4213 179.9165 178.0277 -1.6345 0.3653 -179.1196 -178.9056 1.6095 -0.0123 -179.7313 179.9234 0.2044 -0.933 178.7276 179.7747 -0.5646 -0.1448 179.6049 179.3429 -0.9074 -13.5168 106.4988 -134.2125 167.0091 -72.9753 46.3134 -0.0274 -179.7762 179.6914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.5295999999998 AuxInfo=1/0/N:20,15,16,18,19,14,10,11,12,6,17,9,5,7,8,13,1,2,3,4/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:35ClClClOC3CC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s7;s6;s5;s7;s9;s1s2s3s8;s9;s10;s11s15;s12;s14;s17s18;s17;s6;s6;s8;s10;s11;s12;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855926 0.000000 2.850494 2.845332 0.000000 3.968973 2.950336 3.020158 0.000000 3.358690 4.275018 4.949397 3.623923 0.000000 3.233106 5.006837 4.912796 4.270825 1.506154 0.000000 3.143394 3.160015 4.078266 2.356819 1.407425 2.552304 0.000000 2.733067 2.730041 2.706237 1.425299 2.540746 2.995254 1.506708 0.000000 4.708662 6.434335 6.178191 5.265972 2.509638 1.507679 3.672902 4.180718 0.000000 4.430991 5.140056 6.256660 4.722489 1.405418 2.505659 2.423322 3.818187 3.000535 0.000000 4.115371 3.175686 4.852704 2.691549 2.435656 3.833249 1.404666 2.504613 4.818233 2.791243 0.000000 5.616331 6.902017 6.584729 5.159176 3.043038 2.519051 3.924660 4.390962 1.401725 3.470050 4.911467 0.000000 1.755420 1.743621 1.771076 2.392019 3.429255 3.722879 2.529566 1.555876 5.131620 4.629878 3.293499 5.642254 0.000000 5.450686 7.510611 7.207412 6.608830 3.631165 2.521866 4.914424 5.440656 1.402024 3.830134 6.031077 2.427673 6.199459 0.000000 5.156318 5.143173 6.778257 4.895608 2.433570 3.797931 2.799545 4.305828 4.326318 1.394783 2.416141 4.558329 5.079816 5.183835 0.000000 5.028125 4.277786 6.178157 4.054162 2.815233 4.320801 2.429290 3.794912 5.085345 2.421760 1.394406 5.181010 4.531401 6.146205 1.399539 0.000000 6.962000 8.298956 7.894331 6.436190 4.371544 3.810254 5.288432 5.761489 2.431023 4.554960 6.178019 1.402192 7.030918 2.807849 5.566497 6.302394 0.000000 6.822266 8.805301 8.413156 7.640384 4.793012 3.803922 6.052860 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74385 1.22399 0.97474 1.01018 1.09289 0.89068 1.80049 1.80140 1.78650 0.22675 0.22689 0.22845 0.90244 0.91268 0.71941 0.84097 0.86101 0.56439 0.74385 1.22399 0.97467 1.01036 1.09410 0.89000 1.78982 1.79624 1.80231 0.22809 0.22736 0.22674 0.76269 0.84639 0.92494 0.63617 0.73181 0.87626 0.74385 1.22400 0.97462 1.01066 1.08856 0.89871 1.80113 1.78459 1.80267 0.22710 0.22876 0.22692 0.90719 0.69300 0.92716 0.88592 0.49574 0.91552 1.13230 0.85946 0.94193 0.91634 1.27968 1.07684 1.10426 0.45728 0.28710 0.36539 1.17436 0.81378 0.75461 0.40883 0.87049 0.90708 0.82003 -0.01581 -0.11896 0.04478 1.17418 0.81403 0.71640 0.74311 0.88507 0.91013 0.91352 0.11996 0.22610 0.23548 1.17429 0.81380 0.74838 0.41545 0.88775 0.87288 0.86393 -0.01295 -0.12808 0.09890 1.17441 0.81394 0.73595 0.59887 0.86431 0.94660 0.74819 0.08715 0.23015 0.01084 1.17437 0.81390 0.75672 0.36929 0.90531 0.77415 0.91838 -0.16803 0.17496 -0.28278 1.17433 0.81397 0.75177 0.53934 0.89586 0.90579 0.83553 0.20137 0.06315 0.18781 1.17436 0.81394 0.75518 0.54019 0.89199 0.90837 0.82556 0.21711 -0.00904 0.18244 1.17432 0.81389 0.74705 0.56808 0.93098 0.79137 0.92109 0.14772 0.23680 0.21191 1.17460 0.81355 0.71812 0.94767 0.86936 0.79069 0.86179 0.22000 0.21318 0.24257 1.17434 0.81402 0.74927 0.55821 0.92500 0.79001 0.92190 0.09961 0.25452 0.22121 1.17439 0.81409 0.75583 0.52770 0.87390 0.92598 0.82152 0.06002 0.15455 0.13268 1.17436 0.81410 0.75274 0.53201 0.87591 0.91572 0.83739 0.08640 0.08134 0.19716 1.17439 0.81399 0.76003 0.35932 0.92868 0.76409 0.89983 -0.23204 0.18457 -0.11659 1.17439 0.81410 0.75612 0.50372 0.93407 0.76654 0.92069 0.05288 0.22605 0.06034 1.17436 0.81404 0.75098 0.54853 0.93637 0.78646 0.90902 0.18378 0.23448 0.09232 1.17416 0.81429 0.72440 0.72522 0.93341 0.92565 0.89173 0.24528 0.22792 0.16902 0.50727 0.25549 0.51158 0.28002 0.50906 0.22436 0.51786 0.23048 0.51198 0.20967 0.51965 0.22971 0.52097 0.23524 0.51919 0.25024 0.51938 0.24812 0.51997 0.25365 0.52039 0.24035 0.48375 0.15855 0.51236 0.25693 0.51010 0.25458 0.51298 0.26149 -1.7163 0.7632 0.6070 1.9740 -137.5274 -130.4103 -136.2942 1.5057 3.5809 3.0088 -2.7834 4.3336 -1.5502 1.5057 3.5809 3.0088 -278.9677 -74.2647 77.1484 -49.2972 -22.3252 51.4456 -88.7205 -30.0871 54.3009 -7.4319 -7279.0441 -1653.1436 -1500.3691 -297.3065 347.3471 -190.6064 194.5212 315.8731 221.8293 -1548.2359 -1469.9163 -537.3398 112.5670 135.7255 -92.3189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5295999999998 AuxInfo=1/0/N:20,15,16,18,19,14,10,11,12,6,17,9,5,7,8,13,1,2,3,4/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:35ClClClOC3CC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s7;s6;s5;s7;s9;s1s2s3s8;s9;s10;s11s15;s12;s14;s17s18;s17;s6;s6;s8;s10;s11;s12;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025972 0.000000 3.031917 3.029528 0.000000 4.133328 3.161584 3.114071 0.000000 3.556605 4.547269 5.138266 3.663893 0.000000 3.491994 5.339086 5.154357 4.351103 1.531368 0.000000 3.288218 3.379728 4.237001 2.409016 1.425944 2.618447 0.000000 2.837000 2.866061 2.807758 1.456872 2.587541 3.115385 1.523847 0.000000 4.987990 6.783383 6.417223 5.344587 2.572265 1.529321 3.770682 4.332701 0.000000 4.644265 5.417033 6.468138 4.763683 1.421011 2.522505 2.441524 3.865314 3.041719 0.000000 4.252873 3.364400 5.020442 2.767784 2.463942 3.902576 1.420680 2.518022 4.911635 2.803484 0.000000 5.920027 7.253865 6.834155 5.243638 3.102702 2.562318 4.037276 4.577494 1.419180 3.474846 5.004538 0.000000 1.858391 1.848488 1.906689 2.468483 3.554264 3.924215 2.603634 1.570946 5.349685 4.763163 3.353693 5.875971 0.000000 5.731952 7.884362 7.446899 6.699025 3.733679 2.558110 5.036179 5.596273 1.415295 3.944944 6.160691 2.439176 6.429427 0.000000 5.357268 5.401297 7.000239 4.964222 2.471904 3.840841 2.835484 4.357753 4.385177 1.407641 2.437148 4.580291 5.205372 5.309506 0.000000 5.196758 4.486868 6.375628 4.129263 2.856988 4.385855 2.461408 3.828912 5.169290 2.439840 1.406973 5.242506 4.621965 6.283601 1.414612 0.000000 7.280904 8.660157 8.133368 6.513316 4.461714 3.873946 5.418620 5.953866 2.476025 4.605337 6.291282 1.415158 7.271387 2.845054 5.624891 6.391272 0.000000 7.120928 9.193257 8.653978 7.736184 4.914067 3.858420 6.196095 6.767608 2.454040 4.960681 7.244162 2.811241 7.722938 1.414433 6.227659 7.267750 2.458645 0.000000 7.791050 9.533389 8.955223 7.657279 5.206025 4.367733 6.354007 6.917244 2.838865 5.234892 7.299735 2.436485 8.084851 2.449754 6.363357 7.314270 1.420969 1.410598 0.000000 8.390201 9.407736 8.855869 6.909126 5.455831 5.115221 6.177720 6.654322 3.869242 5.562167 6.866616 2.555453 8.102532 4.364670 6.342568 6.951155 1.519666 3.851594 2.553807 0.000000 3.208372 5.496717 5.424113 5.105232 2.159504 1.107251 3.247438 3.734105 2.158694 2.876846 4.460730 3.456174 4.152516 2.618407 4.192982 4.845078 4.633477 4.029861 4.845414 5.992924 0.000000 3.129925 5.049473 4.303839 3.873414 2.185903 1.105674 2.741872 2.648357 2.152415 3.450470 4.152472 2.936499 3.398551 3.163347 4.650955 4.932889 4.236390 4.387575 4.814711 5.366131 1.755154 0.000000 2.942026 3.781134 2.838447 2.120395 2.714787 2.674348 2.179373 1.108751 3.756577 4.116547 3.425153 4.025300 2.127600 4.970036 4.894164 4.618034 5.357108 6.097167 6.257393 6.118322 3.362455 1.895383 0.000000 5.225518 6.384220 7.255188 5.725818 2.168059 2.674438 3.430467 4.749668 2.764325 1.096139 3.899428 3.338228 5.610867 3.320493 2.171902 3.433427 4.256414 4.228529 4.624959 5.349900 2.834754 3.750175 4.818527 0.000000 4.592475 2.945422 4.788783 2.432934 3.444741 4.781236 2.168145 2.677298 5.831379 3.895871 1.093002 5.838235 3.326856 7.125965 3.431917 2.174237 7.116061 8.206888 8.202886 7.567013 5.355128 4.843663 3.717890 4.991540 0.000000 5.763610 6.664827 6.329183 4.377851 2.863066 2.755603 3.452710 3.942800 2.175467 3.372894 4.306423 1.097811 5.386720 3.431488 4.264562 4.664582 2.173231 3.908954 3.431607 2.755889 3.812614 2.963886 3.512361 3.564200 5.031227 0.000000 5.427536 7.849213 7.465123 7.085814 3.999265 2.762005 5.309333 5.839763 2.178898 4.210898 6.457510 3.436225 6.424551 1.097120 5.586789 6.581915 3.942167 2.180578 3.442492 5.461780 2.359487 3.361577 5.247092 3.553508 7.430758 4.340420 0.000000 6.313404 6.352179 8.080730 6.022395 3.459267 4.696212 3.931169 5.453434 5.041148 2.173742 3.433493 5.202194 6.264183 5.787675 1.095741 2.183418 6.065598 6.568466 6.691529 6.732648 4.952401 5.598209 5.972186 2.500770 4.343679 4.990880 6.047442 0.000000 6.072146 4.924805 7.099201 4.764338 3.952164 5.480879 3.451494 4.691037 6.224472 3.436022 2.173092 6.213611 5.387622 7.322074 2.184496 1.095243 7.289829 8.254395 8.240460 7.723824 5.919880 6.011855 5.564231 4.343256 2.507457 5.587463 7.626428 2.523371 0.000000 7.817538 10.061883 9.497624 8.761192 5.838022 4.734774 7.161121 7.731944 3.445153 5.809517 8.211990 3.907292 8.587057 2.178302 7.068785 8.181973 3.449953 1.096064 2.175386 4.727841 4.711645 5.262468 7.046727 4.975873 9.197307 5.004973 2.508036 7.324189 9.158762 0.000000 8.880619 10.609686 9.981568 8.637969 6.272178 5.464897 7.403614 7.964292 3.936043 6.223189 8.299896 3.432602 9.160035 3.442853 7.281367 8.256359 2.181903 2.176693 1.097191 2.756802 5.921052 5.888912 7.292445 5.568091 9.191914 4.340217 4.346658 7.520608 9.137600 2.504297 0.000000 4.348922 3.390952 2.581474 0.994379 4.463167 4.924425 3.281773 2.015034 5.909604 5.657189 3.731774 5.816023 2.613391 7.223248 5.936006 5.109541 7.044219 8.247949 8.170953 7.406257 5.639811 4.257595 2.373216 6.578687 3.311952 4.980389 7.586309 7.002686 5.720463 9.255900 9.134464 0.000000 8.175502 8.849374 8.437693 6.215157 5.160302 5.090318 5.671614 6.147956 4.088806 5.292427 6.214116 2.674507 7.667203 4.881224 5.897828 6.327967 2.181681 4.633496 3.464943 1.103518 6.073843 5.300707 5.735710 5.280616 6.822650 2.421031 5.959216 6.334294 7.028628 5.597153 3.812429 6.739370 0.000000 8.833517 9.921954 9.046880 7.287688 6.184831 5.682432 6.828965 7.093313 4.450658 6.465130 7.609273 3.203438 8.513343 4.868271 7.305970 7.835947 2.178888 4.266872 2.965733 1.107144 6.558495 5.751220 6.439220 6.284086 8.239586 3.391784 5.944228 7.764288 8.630292 5.059199 2.981909 7.655115 1.783371 0.000000 9.260046 10.256777 9.879423 7.831981 6.154144 5.893202 6.952394 7.574632 4.576630 6.031600 7.526600 3.362651 9.026968 4.881884 6.711261 7.427472 2.181143 4.157331 2.794972 1.105412 6.699675 6.275824 7.104239 5.697285 8.265654 3.641467 5.958604 6.933367 8.125593 4.887038 2.659704 8.386322 1.786300 1.779284 0.000000 0.4255477 0.1425989 0.1314407 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= 242 244 244 245 245 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 64723 LenC2= 11252 LenP2D= 34658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.65D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2072.52820813759 -2072.00609648744 0.522111650149 -2072.75321971124 -0.747123223801 -2072.84896566712 -0.095745955874 -2072.87482645903 -0.025860791918 -2072.88371557296 -0.008889113922 -2072.88468457308 -0.000969000126 -2072.88503744013 -0.000352867043 -2072.88506547977 -0.000028039644 -2072.88506750574 -0.000002025968 -2072.88533968748 -0.000272181745 -2072.88533996414 -0.000000276660 -2072.88533990537 0.000000058775 -2072.88534021378 -0.000000308416 -2072.88534023340 -0.000000019621 -2072.88534023419 -0.000000000781 -2072.88534023431 -0.000000000121 -2072.88534023424 0.000000000067 -2072.88534023 18 2.066769042603e+03 -8.808519974067e+03 2.710432011667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.75262038e-01 3.00261082e-01 2.38810724e-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 17 17 17 8 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 -0.019454066 -0.015781017 -0.046024515 0.042140305 -0.031962534 0.013904180 0.014874743 0.053174764 -0.003158927 0.003624106 0.004886605 0.024576801 0.002064239 0.004030044 -0.002532244 0.002107618 0.007082961 -0.011693310 -0.004876576 0.002802245 0.000479642 -0.004313689 0.000501990 -0.000976142 0.007564505 -0.000738239 -0.007844089 -0.005131385 -0.002425522 -0.002259549 0.009946111 0.002551750 0.007238250 -0.002284649 -0.000350442 -0.001263983 -0.025724436 0.002206712 0.015025373 -0.000571524 -0.000697371 -0.002289055 -0.004550859 -0.010426876 0.000304954 0.005078784 -0.004595709 0.005398230 -0.001236942 0.000575464 0.006728779 -0.008595676 -0.002057453 -0.009428856 -0.003053278 0.000076252 0.000339057 -0.003417685 0.002999571 0.011139760 -0.003819004 0.001999397 0.003569681 -0.001894239 -0.006146873 -0.000652185 0.007760167 -0.006295550 -0.003593573 -0.003259599 -0.000303901 -0.001619966 -0.001971205 0.000020382 0.000430995 0.003766875 0.000513071 0.004592409 0.003071225 -0.001727181 -0.005612378 -0.001556600 -0.004090647 0.000518153 0.002400656 -0.002870451 0.003145551 -0.003398322 -0.001065765 -0.003219782 -0.005990287 0.000284993 0.002222945 0.002125712 0.004615246 -0.000911785 0.003452320 -0.000714214 0.002173427 -0.000595313 0.005031978 0.001584641 -0.004282032 -0.001103680 -0.000292489 0.053174764 0.010682291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2072.91051537414 -2072.91067373369 -0.000158359550 -2072.91067242235 0.000001311334 -2072.91095830008 -0.000285877727 -2072.91095832571 -0.000000025629 -2072.91095828735 0.000000038361 -2072.91095879183 -0.000000504484 -2072.91095879631 -0.000000004482 -2072.91095879665 -0.000000000337 -2072.91095879669 -0.000000000046 -2072.91095879672 -0.000000000025 -2072.91095880 11 2.065434710809e+03 -8.690792133211e+03 2.652317025065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.731331 -100.729926 -100.728731 -18.789254 -10.084994 -10.002260 -9.926996 -9.926396 -9.915775 -9.915161 -9.911676 -9.910197 -9.907623 -9.907009 -9.905372 -9.905319 -9.902172 -9.901213 -9.898933 -9.891566 -9.210119 -9.208574 -9.207477 -7.036602 -7.034577 -7.034110 -7.021841 -7.021713 -7.020883 -7.020249 -7.019129 -7.018958 -0.965756 -0.859006 -0.791814 -0.777509 -0.771280 -0.768096 -0.722838 -0.713548 -0.693705 -0.671991 -0.653526 -0.623773 -0.613766 -0.570788 -0.552836 -0.535840 -0.524982 -0.512139 -0.491503 -0.465475 -0.456027 -0.451634 -0.434658 -0.423731 -0.419639 -0.406280 -0.396805 -0.392595 -0.378031 -0.376395 -0.373136 -0.369139 -0.360548 -0.354988 -0.335619 -0.327197 -0.324412 -0.315882 -0.312993 -0.309612 -0.306281 -0.302116 -0.297436 -0.293352 -0.291854 -0.286015 -0.282556 -0.273261 -0.251809 -0.230303 -0.228630 -0.216508 -0.211772 -0.101877 -0.064375 -0.048188 -0.042031 -0.041320 -0.036888 -0.029369 0.043924 0.071980 0.084042 0.088082 0.095672 0.100243 0.109400 0.121983 0.125276 0.128491 0.133466 0.135111 0.142204 0.147078 0.152658 0.161078 0.164693 0.171492 0.176595 0.185512 0.189584 0.192783 0.209124 0.220221 0.227323 0.228683 0.248651 0.252276 0.255885 0.263694 0.268553 0.281054 0.284334 0.296142 0.304909 0.307462 0.309742 0.320584 0.330689 0.335967 0.341738 0.348255 0.352633 0.353045 0.363049 0.370753 0.372173 0.375464 0.383903 0.386633 0.389798 0.398508 0.401574 0.409733 0.418008 0.419500 0.428446 0.432937 0.445041 0.453332 0.455969 0.461035 0.468284 0.475222 0.493442 0.516429 0.525054 0.542640 0.544249 0.564213 0.566546 0.574765 0.584939 0.604628 0.611494 0.625495 0.627699 0.642487 0.644512 0.646498 0.667571 0.672314 0.683834 0.693054 0.712570 0.721929 0.730606 0.741880 0.753941 0.762910 0.767682 0.788508 0.800823 0.817586 0.842312 0.871497 0.884942 0.889973 0.913439 0.924908 0.926815 0.933295 0.943266 0.958783 0.970804 0.992159 0.995906 1.002321 1.022123 1.042437 1.047943 1.069959 1.081855 1.093803 1.106507 1.118752 1.149012 1.173807 1.187066 1.212532 1.244749 1.255035 1.279643 1.307976 1.373020 1.380681 1.433317 1.470940 1.499962 1.685985 5.848489 5.849375 5.863103 5.878542 5.895241 5.900207 5.904478 5.917405 5.933772 8.574555 8.714729 8.770312 22.287734 22.370264 22.438277 22.540722 22.556701 22.573836 22.580313 22.596870 22.631919 22.659973 22.675763 22.687059 22.709983 22.730532 22.788765 22.793382 41.495044 217.453733 217.598430 217.661079 137.016864 137.016929 137.016877 29.117624 15.961188 15.958860 15.954389 15.954783 15.955438 15.956287 15.955284 15.955496 15.955192 15.954241 15.954034 15.955744 15.954777 15.955088 15.953573 15.956060 21.398208 21.398377 21.398266 20.478424 20.479397 20.478284 20.497813 20.498037 20.497152 20.498148 20.498021 20.498238 2.465983 2.349016 1.512454 1.524250 3.135798 3.118688 1.498489 1.763130 1.537054 1.641002 1.891438 1.490446 1.548718 2.063805 1.436894 1.493323 1.641510 1.477921 1.638185 1.262831 1.552209 1.084101 1.656404 1.687370 1.416120 1.493900 1.592487 1.411961 1.433180 1.152199 1.103544 1.116986 1.267360 1.207948 1.283276 1.858029 1.172832 1.747878 2.114024 1.945891 1.590369 1.612468 1.640483 1.858839 1.512944 2.442071 2.415799 2.616084 2.323940 1.214897 1.219517 1.180084 1.224131 2.929119 2.429937 2.386534 1.691830 1.584417 1.432200 1.523035 1.739406 1.438902 1.589111 1.299939 1.457184 1.078535 1.307447 1.861661 1.500991 1.164045 1.381067 1.179834 1.251256 1.306344 1.256019 1.214630 1.343556 1.318760 1.035220 1.633101 1.284825 1.386222 1.187652 1.365805 1.152129 1.374709 1.401358 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1.17439 0.81396 0.75572 0.55177 0.88931 0.89795 0.82389 0.21734 0.01297 0.17732 1.17436 0.81391 0.74769 0.58232 0.92389 0.77965 0.91689 0.14962 0.24153 0.22095 1.17506 0.81343 0.73324 0.95885 0.81329 0.71532 0.80123 0.18241 0.20864 0.20943 1.17438 0.81405 0.74889 0.57275 0.91658 0.78151 0.91811 0.09065 0.25814 0.21066 1.17442 0.81412 0.75584 0.53996 0.87001 0.91848 0.81554 0.06254 0.15296 0.13978 1.17440 0.81413 0.75327 0.54226 0.87111 0.90589 0.83357 0.08335 0.08224 0.19807 1.17443 0.81402 0.75862 0.38695 0.91912 0.75784 0.89199 -0.21519 0.19055 -0.12135 1.17442 0.81413 0.75544 0.51601 0.92500 0.76196 0.91723 0.05943 0.23214 0.05805 1.17439 0.81407 0.75027 0.56556 0.93018 0.77776 0.90407 0.17389 0.23890 0.05603 1.17420 0.81432 0.72333 0.73295 0.93107 0.92129 0.87879 0.24568 0.22462 0.16808 0.50968 0.25262 0.51385 0.27103 0.51273 0.22409 0.51497 0.23826 0.51230 0.21385 0.51556 0.23905 0.51648 0.24821 0.51592 0.25451 0.51577 0.25419 0.51646 0.25977 0.51595 0.25257 0.48004 0.16767 0.51102 0.26012 0.50726 0.25995 0.50873 0.26495 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 Cl Cl Cl O 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 0.112522 0.123905 0.062566 -0.416903 0.311576 -0.721585 0.289914 -0.186449 0.533336 -0.347125 -0.314613 -0.550830 -0.610888 -0.485718 -0.243656 -0.258292 0.443017 -0.213801 -0.385103 -0.814324 0.237704 0.215116 0.263179 0.246767 0.273859 0.245387 0.235312 0.229564 0.230035 0.223769 0.231486 0.352289 0.228867 0.232793 0.226324 0.00000 -7.49363649e-01 5.79488136e-02 1.89547748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9047 0.1473 0.4818 1.9702 -136.7874 -132.0638 -136.6200 0.5424 3.9339 1.6503 -1.6303 3.0933 -1.4629 0.5424 3.9339 1.6503 -307.4592 -86.1087 75.1868 -58.7807 -24.3005 56.9747 -98.4459 -34.7660 54.5688 -7.4723 -7835.7643 -1734.7504 -1567.3788 -359.8602 391.2665 -233.4184 201.0551 339.3172 233.1684 -1664.5975 -1573.4982 -565.7048 120.9192 142.2427 -114.3868 0 -2072.9109588 5.858E-9 1.763E-5 -1.2121245,2.2997858,-1.0876613,0.4032856,2.9247663,1.2269248 C01 [X(C16H15Cl3O1)] -0.7493636 0.0579488 0.1895477 @ 0.000019737 0.000010771 0.000029742 -0.000016181 0.000011763 -0.000001869 0.000023230 0.000059825 -0.000008222 -0.000005392 -0.000018204 -0.000032650 -0.000002958 0.000003433 0.000020150 0.000002923 -0.000001785 0.000004251 -0.000000517 -0.000008640 -0.000004531 0.000015888 0.000036428 0.000049764 -0.000015355 0.000023111 0.000008124 -0.000000023 -0.000007669 -0.000005502 -0.000004345 0.000002273 0.000007270 0.000005722 0.000001211 -0.000013326 -0.000020977 -0.000107862 -0.000023413 -0.000000195 -0.000002958 -0.000002426 -0.000001363 -0.000002374 0.000000928 -0.000000821 0.000002569 0.000008529 -0.000034914 -0.000029259 -0.000006040 0.000005776 0.000007097 -0.000026112 -0.000006107 0.000014619 0.000004668 -0.000019410 -0.000017435 -0.000007654 0.000007767 0.000000819 -0.000000948 0.000010518 -0.000002417 -0.000000279 -0.000001276 -0.000004169 -0.000008715 0.000002442 -0.000000798 0.000003889 0.000000164 -0.000000363 0.000003253 0.000004723 -0.000002953 0.000001779 0.000000460 -0.000003585 -0.000000077 -0.000004381 0.000000502 0.000007742 -0.000002627 -0.000001544 0.000004173 0.000004924 -0.000002384 -0.000005890 0.000011665 -0.000006924 0.000007269 -0.000012265 -0.000008932 -0.000001389 0.000015373 0.000016483 0.000006325 0.000005775 0.000025103 -0.000003917 0.000012018 0.000014251 -0.000014895 314.5295999999998 AuxInfo=1/0/N:20,15,16,18,19,14,10,11,12,6,17,9,5,7,8,13,1,2,3,4/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:35ClClClOC3CC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s7;s6;s5;s7;s9;s1s2s3s8;s9;s10;s11s15;s12;s14;s17s18;s17;s6;s6;s8;s10;s11;s12;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000264451 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.5295999999998 0 1 AuxInfo=1/0/N:20,15,16,18,19,14,10,11,12,6,17,9,5,7,8,13,1,2,3,4/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:35ClClClOC3CC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s7;s6;s5;s7;s9;s1s2s3s8;s9;s10;s11s15;s12;s14;s17s18;s17;s6;s6;s8;s10;s11;s12;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25147.inp" -scrdir="/scratch/" chk=000264451-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 000264451 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 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000050 0.098350 0.027979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.1294925288 254 576 254 85 85 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 35 35 35 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 0 314.5295999999998 AuxInfo=1/0/N:20,15,16,18,19,14,10,11,12,6,17,9,5,7,8,13,1,2,3,4/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:35ClClClOC3CC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s7;s6;s5;s7;s9;s1s2s3s8;s9;s10;s11s15;s12;s14;s17s18;s17;s6;s6;s8;s10;s11;s12;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025972 0.000000 3.031918 3.029528 0.000000 4.133328 3.161584 3.114071 0.000000 3.556604 4.547269 5.138266 3.663892 0.000000 3.491993 5.339086 5.154357 4.351102 1.531368 0.000000 3.288218 3.379728 4.237001 2.409016 1.425943 2.618447 0.000000 2.837000 2.866061 2.807757 1.456872 2.587541 3.115384 1.523848 0.000000 4.987990 6.783383 6.417222 5.344587 2.572265 1.529321 3.770681 4.332701 0.000000 4.644265 5.417033 6.468138 4.763682 1.421012 2.522506 2.441524 3.865314 3.041719 0.000000 4.252873 3.364400 5.020442 2.767783 2.463942 3.902576 1.420680 2.518022 4.911634 2.803484 0.000000 5.920027 7.253865 6.834154 5.243637 3.102701 2.562318 4.037276 4.577493 1.419180 3.474846 5.004537 0.000000 1.858392 1.848488 1.906689 2.468482 3.554263 3.924215 2.603634 1.570945 5.349684 4.763163 3.353692 5.875971 0.000000 5.731952 7.884362 7.446898 6.699024 3.733680 2.558110 5.036179 5.596273 1.415295 3.944945 6.160691 2.439176 6.429427 0.000000 5.357268 5.401297 7.000238 4.964221 2.471904 3.840841 2.835483 4.357752 4.385176 1.407640 2.437147 4.580290 5.205371 5.309506 0.000000 5.196758 4.486869 6.375627 4.129263 2.856988 4.385855 2.461408 3.828912 5.169289 2.439840 1.406973 5.242506 4.621965 6.283601 1.414612 0.000000 7.280904 8.660157 8.133367 6.513315 4.461714 3.873946 5.418620 5.953866 2.476025 4.605337 6.291282 1.415158 7.271387 2.845054 5.624891 6.391272 0.000000 7.120928 9.193257 8.653977 7.736184 4.914067 3.858420 6.196095 6.767607 2.454040 4.960682 7.244161 2.811242 7.722938 1.414433 6.227659 7.267750 2.458645 0.000000 7.791049 9.533389 8.955222 7.657278 5.206025 4.367732 6.354007 6.917244 2.838865 5.234892 7.299734 2.436485 8.084850 2.449754 6.363357 7.314269 1.420969 1.410599 0.000000 8.390201 9.407737 8.855869 6.909125 5.455832 5.115221 6.177720 6.654323 3.869242 5.562167 6.866616 2.555453 8.102532 4.364670 6.342568 6.951155 1.519667 3.851595 2.553807 0.000000 3.208372 5.496718 5.424112 5.105231 2.159504 1.107251 3.247438 3.734104 2.158693 2.876847 4.460730 3.456173 4.152516 2.618406 4.192982 4.845078 4.633476 4.029861 4.845413 5.992923 0.000000 3.129925 5.049473 4.303838 3.873414 2.185903 1.105674 2.741872 2.648357 2.152414 3.450470 4.152472 2.936499 3.398551 3.163347 4.650955 4.932889 4.236390 4.387575 4.814710 5.366131 1.755153 0.000000 2.942026 3.781133 2.838446 2.120395 2.714787 2.674348 2.179373 1.108751 3.756578 4.116547 3.425153 4.025300 2.127600 4.970036 4.894164 4.618033 5.357108 6.097167 6.257393 6.118323 3.362455 1.895383 0.000000 5.225517 6.384220 7.255188 5.725817 2.168060 2.674439 3.430467 4.749668 2.764325 1.096139 3.899428 3.338228 5.610867 3.320493 2.171901 3.433427 4.256414 4.228529 4.624959 5.349900 2.834754 3.750175 4.818527 0.000000 4.592475 2.945422 4.788783 2.432933 3.444741 4.781236 2.168145 2.677298 5.831379 3.895871 1.093002 5.838235 3.326856 7.125965 3.431917 2.174237 7.116061 8.206888 8.202886 7.567013 5.355128 4.843664 3.717890 4.991540 0.000000 5.763609 6.664827 6.329182 4.377850 2.863065 2.755602 3.452710 3.942800 2.175467 3.372894 4.306422 1.097811 5.386719 3.431487 4.264561 4.664582 2.173231 3.908954 3.431606 2.755889 3.812613 2.963886 3.512361 3.564200 5.031227 0.000000 5.427535 7.849213 7.465123 7.085814 3.999266 2.762005 5.309333 5.839763 2.178898 4.210899 6.457511 3.436226 6.424552 1.097121 5.586789 6.581915 3.942167 2.180578 3.442492 5.461780 2.359487 3.361576 5.247092 3.553510 7.430758 4.340420 0.000000 6.313403 6.352179 8.080730 6.022394 3.459267 4.696212 3.931169 5.453434 5.041147 2.173741 3.433492 5.202194 6.264183 5.787675 1.095741 2.183418 6.065598 6.568466 6.691529 6.732648 4.952401 5.598209 5.972186 2.500770 4.343679 4.990879 6.047443 0.000000 6.072146 4.924805 7.099201 4.764337 3.952164 5.480879 3.451493 4.691038 6.224471 3.436022 2.173092 6.213611 5.387622 7.322074 2.184496 1.095243 7.289830 8.254395 8.240460 7.723824 5.919881 6.011855 5.564230 4.343256 2.507457 5.587463 7.626428 2.523371 0.000000 7.817537 10.061883 9.497624 8.761192 5.838022 4.734774 7.161122 7.731943 3.445154 5.809517 8.211990 3.907292 8.587057 2.178302 7.068785 8.181973 3.449953 1.096064 2.175387 4.727842 4.711645 5.262468 7.046728 4.975873 9.197307 5.004973 2.508036 7.324189 9.158762 0.000000 8.880619 10.609687 9.981567 8.637969 6.272178 5.464897 7.403614 7.964292 3.936044 6.223190 8.299896 3.432602 9.160036 3.442852 7.281368 8.256359 2.181904 2.176693 1.097191 2.756803 5.921051 5.888912 7.292446 5.568092 9.191914 4.340217 4.346658 7.520609 9.137601 2.504297 0.000000 4.348923 3.390952 2.581473 0.994380 4.463168 4.924425 3.281774 2.015034 5.909604 5.657189 3.731775 5.816023 2.613392 7.223248 5.936006 5.109541 7.044219 8.247949 8.170953 7.406258 5.639812 4.257596 2.373216 6.578688 3.311953 4.980390 7.586310 7.002686 5.720464 9.255900 9.134465 0.000000 8.175502 8.849374 8.437692 6.215157 5.160302 5.090318 5.671615 6.147956 4.088806 5.292428 6.214116 2.674507 7.667203 4.881223 5.897828 6.327967 2.181682 4.633496 3.464943 1.103518 6.073843 5.300707 5.735710 5.280616 6.822650 2.421031 5.959217 6.334294 7.028629 5.597153 3.812429 6.739370 0.000000 8.833516 9.921954 9.046879 7.287687 6.184831 5.682431 6.828965 7.093313 4.450657 6.465130 7.609272 3.203437 8.513342 4.868270 7.305969 7.835946 2.178887 4.266872 2.965732 1.107143 6.558494 5.751219 6.439220 6.284085 8.239585 3.391784 5.944228 7.764287 8.630292 5.059199 2.981909 7.655115 1.783370 0.000000 9.260046 10.256778 9.879422 7.831981 6.154144 5.893202 6.952394 7.574632 4.576630 6.031601 7.526600 3.362651 9.026967 4.881883 6.711261 7.427472 2.181143 4.157331 2.794971 1.105411 6.699674 6.275824 7.104239 5.697285 8.265654 3.641467 5.958604 6.933368 8.125594 4.887038 2.659704 8.386323 1.786300 1.779283 0.000000 C16H15Cl3O 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 0 314.5295999999998 AuxInfo=1/0/N:20,15,16,18,19,14,10,11,12,6,17,9,5,7,8,13,1,2,3,4/E:(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:35ClClClOC3CC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s7;s6;s5;s7;s9;s1s2s3s8;s9;s10;s11s15;s12;s14;s17s18;s17;s6;s6;s8;s10;s11;s12;s14;s15;s16;s18;s19;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4255477 0.1425989 0.1314407 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 64723 LenC2= 11252 LenP2D= 34658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.65D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 242 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2072.56819955637 -2070.50430084788 2.063898708494 -2072.45125642499 -1.946955577112 -2072.86639408177 -0.415137656781 -2072.89087144215 -0.024477360384 -2072.90796793141 -0.017096489261 -2072.91027278867 -0.002304857256 -2072.91081683286 -0.000544044187 -2072.91085022715 -0.000033394292 -2072.91088337398 -0.000033146832 -2072.91088971754 -0.000006343560 -2072.91096461087 -0.000074893333 -2072.91096327234 0.000001338531 -2072.91096524347 -0.000001971131 -2072.91096535414 -0.000000110666 -2072.91096537827 -0.000000024133 -2072.91096537999 -0.000000001718 -2072.91096538007 -0.000000000078 -2072.91096538012 -0.000000000045 -2072.91096538 19 2.065434868866e+03 -8.690792726867e+03 2.652317400092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711385. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.91D+02 6.13D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 8.06D+01 1.59D+00. 105 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.47D-01 8.14D-02. 105 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.74D-04 3.80D-03. 82 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.97D-07 5.32D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.91D-11 4.04D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 5.31D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.241 -8.450 191.368 -20.184 6.130 176.256 403.512 -22.668 360.030 -63.682 23.777 355.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3262S 2018-02-26T22:58:06.000+01:00 -100.73133 -100.72992 -100.72873 -18.78925 -10.08500 -10.00225 -9.92699 -9.92639 -9.91577 -9.91516 -9.91168 -9.91019 -9.90762 -9.90700 -9.90537 -9.90532 -9.90217 -9.90121 -9.89893 -9.89157 -9.21012 -9.20857 -9.20748 -7.03660 -7.03457 -7.03411 -7.02184 -7.02171 -7.02088 -7.02025 -7.01913 -7.01896 -0.96575 -0.85901 -0.79182 -0.77751 -0.77128 -0.76810 -0.72284 -0.71355 -0.69370 -0.67199 -0.65352 -0.62377 -0.61376 -0.57079 -0.55283 -0.53584 -0.52498 -0.51214 -0.49150 -0.46548 -0.45602 -0.45163 -0.43466 -0.42373 -0.41964 -0.40628 -0.39680 -0.39259 -0.37803 -0.37639 -0.37314 -0.36914 -0.36055 -0.35499 -0.33562 -0.32719 -0.32441 -0.31588 -0.31299 -0.30961 -0.30628 -0.30211 -0.29743 -0.29335 -0.29185 -0.28601 -0.28255 -0.27326 -0.25180 -0.23030 -0.22863 -0.21651 -0.21177 -0.10188 -0.06437 -0.04819 -0.04203 -0.04132 -0.03689 -0.02936 0.04393 0.07198 0.08404 0.08809 0.09568 0.10025 0.10940 0.12199 0.12528 0.12849 0.13347 0.13512 0.14221 0.14708 0.15266 0.16108 0.16470 0.17150 0.17660 0.18552 0.18959 0.19279 0.20913 0.22023 0.22733 0.22869 0.24867 0.25230 0.25589 0.26370 0.26857 0.28111 0.28434 0.29616 0.30496 0.30746 0.30975 0.32060 0.33070 0.33598 0.34173 0.34826 0.35264 0.35306 0.36305 0.37076 0.37217 0.37545 0.38390 0.38666 0.38980 0.39850 0.40158 0.40974 0.41801 0.41950 0.42844 0.43293 0.44504 0.45335 0.45598 0.46105 0.46830 0.47525 0.49345 0.51643 0.52504 0.54263 0.54424 0.56419 0.56654 0.57477 0.58495 0.60460 0.61148 0.62549 0.62769 0.64248 0.64451 0.64649 0.66755 0.67231 0.68384 0.69306 0.71258 0.72193 0.73062 0.74186 0.75394 0.76291 0.76767 0.78851 0.80081 0.81756 0.84230 0.87152 0.88495 0.88997 0.91345 0.92491 0.92682 0.93330 0.94328 0.95877 0.97082 0.99216 0.99592 1.00235 1.02211 1.04243 1.04793 1.06996 1.08187 1.09378 1.10651 1.11877 1.14902 1.17381 1.18707 1.21253 1.24477 1.25507 1.27968 1.30797 1.37302 1.38068 1.43334 1.47094 1.49997 1.68600 5.84851 5.84938 5.86310 5.87856 5.89522 5.90021 5.90449 5.91741 5.93376 8.57455 8.71474 8.77031 22.28774 22.37027 22.43828 22.54072 22.55670 22.57384 22.58032 22.59688 22.63192 22.65997 22.67577 22.68706 22.70999 22.73054 22.78877 22.79339 41.49505 217.45374 217.59843 217.66108 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 Cl Cl Cl O 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 0.112519 0.123917 0.062589 -0.416951 0.311516 -0.721496 0.290125 -0.186447 0.533293 -0.347073 -0.314708 -0.550898 -0.610989 -0.485606 -0.243687 -0.258231 0.442979 -0.213853 -0.385052 -0.814305 0.237693 0.215106 0.263149 0.246745 0.273878 0.245398 0.235287 0.229577 0.230026 0.223780 0.231461 0.352289 0.228864 0.232785 0.226318 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 Cl Cl Cl O C C C C C C C C C C C C C C C C 0.112519 0.123917 0.062589 -0.064662 0.311516 -0.268697 0.290125 0.076702 0.533293 -0.100328 -0.040831 -0.305499 -0.610989 -0.250320 -0.014109 -0.028204 0.442979 0.009928 -0.153591 -0.126338 0.00000 7.54408550e-01 -3.86297969e-02 1.73379837e-01 2.42240710e+02 -8.44969790e+00 1.91368354e+02 -2.01837654e+01 6.12999265e+00 1.76255876e+02 -7.4464 -1.2491 0.0011 0.0014 0.0020 6.1207 11.4688 21.3418 26.0413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4322 21.2315 25.8898 35.3212 42.7503 73.7852 78.7052 146.6176 157.6861 171.1965 188.1685 203.0295 218.3044 236.5601 252.6954 265.7563 283.7775 294.2836 333.9937 364.9070 380.1882 406.2457 420.2190 434.1692 467.4165 499.8942 516.5493 525.4970 557.5600 581.3876 605.6438 623.6020 681.9513 705.1003 715.6046 750.3301 755.8119 773.4997 788.5030 816.5572 835.9571 886.1268 896.9066 901.2700 926.4852 939.9946 965.5458 977.1852 981.4800 989.2516 998.3614 1000.0159 1004.2269 1047.9183 1050.1141 1081.0077 1098.2912 1163.1949 1170.2018 1177.4247 1181.4251 1184.7873 1194.1197 1236.6309 1260.3569 1284.2272 1291.5302 1308.6747 1324.8771 1355.1668 1379.1078 1389.7701 1397.8544 1429.4091 1436.8863 1463.5018 1471.1280 1473.7066 1484.8315 1486.5154 1585.6042 1598.3381 1612.7709 1618.6012 2976.3947 2991.1840 2993.0893 3033.8581 3055.7110 3085.5324 3112.7882 3115.7407 3123.0155 3124.3187 3138.9143 3150.4391 3156.6415 3178.5090 3513.6338 5.2188 1.8588 1.5029 7.8676 7.4685 7.0625 5.8484 4.8271 9.6963 9.6293 7.7923 3.3593 3.6318 6.7677 11.4282 12.1481 4.0638 4.0185 6.3994 6.5873 2.4422 1.7671 2.0000 2.8721 3.3959 4.1715 4.9668 4.2239 5.0222 4.9853 7.5060 4.8897 5.5228 2.5630 3.5122 4.1635 5.0842 1.3426 1.8949 2.9982 3.7530 1.4287 1.6437 1.3237 2.3186 1.8929 3.0283 1.8604 1.3472 5.4059 1.5064 4.8091 1.6218 1.5964 2.2274 2.4445 1.6989 1.6294 1.6044 1.0905 1.1290 1.1472 1.5119 1.7975 2.2834 1.5847 1.2899 1.2826 1.4333 1.9592 6.5028 3.3181 1.2431 2.2213 2.2219 1.1022 1.2200 1.4077 2.4535 1.5283 6.6558 6.0118 6.1013 6.1109 1.0378 1.0633 1.0797 1.0980 1.0965 1.0992 1.0877 1.0896 1.0918 1.0861 1.0906 1.0991 1.0966 1.0964 1.0652 0.0003 0.0005 0.0006 0.0058 0.0080 0.0227 0.0213 0.0611 0.1421 0.1663 0.1626 0.0816 0.1020 0.2231 0.4300 0.5055 0.1928 0.2050 0.4206 0.5168 0.2080 0.1718 0.2081 0.3190 0.4371 0.6142 0.7808 0.6872 0.9199 0.9928 1.6222 1.1203 1.5133 0.7507 1.0597 1.3810 1.7112 0.4733 0.6941 1.1778 1.5453 0.6610 0.7790 0.6335 1.1726 0.9854 1.6634 1.0466 0.7646 3.1169 0.8847 2.8335 0.9636 1.0328 1.4472 1.6830 1.2074 1.2989 1.2944 0.8907 0.9285 0.9488 1.2702 1.6196 2.1371 1.5399 1.2677 1.2942 1.4823 2.1199 7.2869 3.7760 1.4311 2.6741 2.7028 1.3910 1.5556 1.8012 3.1871 1.9898 9.8592 9.0488 9.3501 9.4327 5.4168 5.6050 5.6987 5.9546 6.0325 6.1657 6.2097 6.2321 6.2742 6.2466 6.3310 6.4272 6.4377 6.5263 7.7482 0.0358 0.1819 0.3274 0.0514 0.0581 0.1183 0.4957 0.2154 0.3820 0.6846 0.8030 3.0765 0.2447 2.2224 3.1632 1.4287 13.1246 1.9891 3.5458 7.1832 0.9662 72.6368 76.4704 9.7319 6.2563 15.4755 8.9961 4.7014 25.1350 59.3035 88.0671 8.1497 66.8938 31.4174 12.7050 16.8889 116.6928 67.3865 8.0234 26.6667 12.8834 1.0917 2.1930 0.5068 1.3774 2.5301 8.7619 14.5146 0.3613 1.6029 9.7531 42.7524 4.2672 8.5746 13.3352 4.9726 11.3487 2.9082 57.5202 1.4862 0.0412 0.1991 4.3995 13.5005 3.2480 1.1166 28.7615 0.8039 0.5903 22.8562 0.4893 9.8380 13.0297 2.5350 6.6701 10.0422 8.8409 14.7335 14.5596 27.2246 6.9111 6.6576 7.9095 22.8331 33.2282 20.6552 17.7296 12.6879 20.1399 16.7325 4.0437 11.0702 27.4752 1.9695 14.0279 31.5162 25.4257 7.9311 11.4756 17 17 17 8 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 -0.04 0.03 -0.01 0.02 -0.02 0.11 0.11 -0.03 0.04 0.14 -0.01 -0.01 -0.01 0.04 -0.13 0.00 0.06 -0.17 0.03 0.02 -0.07 0.08 0.00 -0.04 -0.02 0.02 -0.07 -0.04 0.06 -0.13 0.03 0.01 -0.02 -0.11 -0.02 -0.02 0.04 0.00 0.02 0.04 0.04 -0.02 -0.03 0.05 -0.09 0.00 0.03 -0.03 -0.13 -0.06 0.08 0.01 0.00 0.08 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