Gaussian 09 GINC-KIMIK2099 CBGUSER 000107022 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.55819999999994 0 1 AuxInfo=1/0/N:9,10,11,14,6,8,5,7,13,12,1,4,2,3/E:(1,2)/CRV:10.3,12.1/rA:33ClOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3;s2s7;s5;s5;s7;s3s4;s1s12;s13;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22571.inp" -scrdir="/scratch/" chk=000107022.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000107022 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 13 6 8 7 12 12 6 9 10 15 16 17 8 11 18 19 20 21 22 23 24 25 26 27 28 29 13 14 30 31 32 33 1.7834 1.4216 1.421 1.4268 1.3698 1.2238 1.5312 1.5302 1.527 1.0975 1.0967 1.0971 1.5234 1.5211 1.0968 1.0965 1.0961 1.0953 1.0954 1.095 1.0952 1.0951 1.0954 1.0951 1.0943 1.0957 1.514 1.519 1.0942 1.0952 1.0954 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 6 9 9 10 2 2 2 5 5 16 3 3 3 8 8 11 2 2 2 7 7 19 5 5 5 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 3 3 4 1 1 1 12 12 14 13 13 13 31 31 32 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 9 10 15 10 15 15 5 16 17 16 17 17 8 11 18 11 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 13 13 12 14 30 14 30 30 31 32 33 32 33 33 111.5254 115.7443 111.3589 110.424 108.5057 110.3341 107.3736 108.7414 109.9184 109.05 109.5636 109.6856 110.187 108.4071 108.2776 108.8769 109.4422 111.4717 108.4851 110.2467 108.9459 108.6241 110.2241 109.4204 110.4857 109.11 110.7207 111.2298 111.1946 107.9851 107.5292 108.0303 110.8145 110.8071 111.3222 107.7212 107.9999 108.0364 110.8607 112.1168 111.5574 107.0769 108.3821 106.6148 125.224 109.1153 125.6597 108.9512 109.8111 106.7877 111.0821 108.8108 111.276 111.1227 111.133 111.4854 107.4281 108.2112 107.2731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 12 12 12 7 7 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 3 3 3 11 11 11 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 4 4 4 1 1 1 12 12 12 30 30 30 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 8 8 8 7 7 7 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 16 17 7 19 20 8 11 18 4 13 2 16 17 2 16 17 2 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 19 20 2 19 20 2 19 20 27 28 29 27 28 29 27 28 29 1 14 30 1 14 30 31 32 33 31 32 33 31 32 33 -179.3111 60.4123 -58.0928 -179.1436 61.7356 -57.7581 -178.9686 59.6767 -60.8901 30.0038 -149.6591 60.862 -179.2471 -59.9817 -176.1971 -56.3062 62.9592 -57.1073 62.7836 -177.951 179.904 59.8305 -60.6193 56.9116 -63.1619 176.3883 -61.4462 178.4802 58.0304 178.2391 58.7132 -61.5444 -58.2245 -177.7504 61.9919 59.2925 -60.2334 179.5089 -58.5118 60.1111 -179.7377 61.2272 179.8501 -59.9987 -177.199 -58.5761 61.5751 172.1191 -68.2715 51.2281 52.7352 172.3446 -68.1559 -67.8105 51.7989 171.2984 -176.1825 62.7247 -60.1056 4.1565 -116.9363 120.2334 56.8212 176.3959 -63.9835 177.4072 -63.018 56.6026 -61.1955 58.3792 177.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7202 LenP2D= 23177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.32D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00334 0.00354 0.00374 0.00420 0.00447 0.00488 0.00623 0.01006 0.01376 0.02260 0.03610 0.04041 0.04311 0.04681 0.04736 0.04968 0.05224 0.05273 0.05426 0.05468 0.05561 0.05604 0.05611 0.05669 0.05691 0.05792 0.05836 0.05899 0.06097 0.06507 0.07933 0.11199 0.11268 0.11656 0.13652 0.13707 0.15345 0.15365 0.15698 0.15923 0.15998 0.16001 0.16004 0.16007 0.16013 0.16040 0.16070 0.16221 0.16569 0.16839 0.17127 0.18032 0.19082 0.20031 0.21938 0.22796 0.23771 0.24627 0.25453 0.27309 0.29306 0.29499 0.29741 0.30075 0.30085 0.30648 0.31589 0.33839 0.33963 0.33978 0.34020 0.34056 0.34120 0.34159 0.34175 0.34188 0.34200 0.34205 0.34216 0.34218 0.34229 0.34244 0.34280 0.34414 0.34449 0.34997 0.37369 0.38516 0.42252 0.42990 0.51786 0.93435 RFO step: Lambda=-4.36590323D-08. 1 2 0.00106759 0.00000076 0.00000037 0.00000007 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 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 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 3.62441 2.77516 2.75694 2.85560 2.62079 2.36633 2.90608 2.91995 2.92342 2.09555 2.10575 2.10692 2.88684 2.89595 2.09214 2.10058 2.10640 2.08929 2.09329 2.08490 2.08810 2.09099 2.09245 2.08869 2.08351 2.08055 2.88721 2.87768 2.07681 2.08239 2.09192 2.08201 1.96501 2.03616 1.93805 1.91636 1.86725 1.94828 1.89376 1.89776 1.89072 1.91463 1.91725 1.92958 1.92383 1.88797 1.84872 1.90810 1.86123 2.00087 1.90846 1.92979 1.91034 1.93305 1.92446 1.90978 1.89500 1.89069 1.93609 1.93014 1.93003 1.88204 1.89662 1.88740 1.92977 1.95058 1.93637 1.88245 1.87731 1.88472 1.91484 1.92593 1.92326 1.89020 1.88675 1.92213 2.17745 1.91884 2.18690 1.84757 1.90310 1.80309 1.97904 1.92564 1.99111 1.93062 1.91264 1.92882 1.89420 1.91085 1.88582 -3.09937 1.07606 -0.99706 3.08001 0.97287 -1.11967 -2.63888 1.47970 -0.60710 -0.04802 3.09573 1.09980 -3.08493 -0.99841 -3.02035 -0.92189 1.16463 -0.96379 1.13467 -3.06200 -3.06009 1.13570 -0.95447 1.07835 -1.00905 -3.09921 -1.01262 -3.10001 1.09301 3.13069 1.03350 -1.07108 -0.99542 -3.09261 1.08599 1.09319 -1.00400 -3.10858 -1.31874 0.80249 2.86287 0.78665 2.90789 -1.31492 2.96483 -1.19712 0.86326 3.11278 -1.08910 1.03737 1.04049 3.12179 -1.03493 -1.12642 0.95489 3.08135 -1.58358 2.61401 0.35599 1.56018 -0.52541 -2.78343 0.98831 3.07607 -1.13080 3.04185 -1.15357 0.92275 -1.01703 1.07073 -3.13614 -0.00002 0.00002 0.00000 0.00008 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 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 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 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-0.00001 0.00000 0.00005 -0.00005 -0.00006 0.00011 -0.00003 0.00002 -0.00003 0.00010 -0.00010 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00145 -0.00145 -0.00145 0.00011 0.00007 0.00009 -0.00063 -0.00058 -0.00069 -0.00010 -0.00043 -0.00020 -0.00018 -0.00017 -0.00020 -0.00017 -0.00017 -0.00020 -0.00017 -0.00016 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00027 0.00026 0.00027 0.00026 0.00026 0.00026 0.00029 0.00028 0.00029 -0.00003 0.00004 0.00005 0.00001 0.00007 0.00008 0.00010 0.00017 0.00018 0.00022 0.00019 0.00026 0.00029 0.00025 0.00033 0.00023 0.00019 0.00027 -0.00044 -0.00050 -0.00054 -0.00077 -0.00083 -0.00087 0.00000 0.00003 -0.00002 0.00003 0.00006 0.00001 0.00001 0.00004 -0.00001 -0.00009 0.00006 0.00000 0.00018 0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00006 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00011 0.00003 -0.00001 -0.00005 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00006 -0.00002 0.00004 0.00004 0.00001 -0.00011 0.00014 -0.00007 -0.00004 -0.00004 0.00012 0.00001 -0.00008 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00014 0.00007 -0.00002 0.00006 -0.00003 0.00005 0.00004 -0.00001 -0.00003 0.00015 -0.00007 0.00004 -0.00009 0.00008 -0.00007 -0.00009 0.00005 -0.00014 0.00005 0.00007 0.00007 -0.00059 -0.00060 -0.00056 0.00022 0.00025 0.00028 0.00000 0.00004 -0.00013 0.00041 0.00058 0.00000 -0.00006 0.00000 -0.00005 -0.00010 -0.00004 -0.00006 -0.00011 -0.00005 -0.00013 -0.00014 -0.00009 -0.00005 -0.00006 -0.00002 -0.00008 -0.00008 -0.00004 0.00007 0.00006 0.00006 0.00002 0.00001 0.00001 0.00007 0.00006 0.00005 0.00042 0.00033 0.00038 0.00049 0.00040 0.00045 0.00058 0.00049 0.00054 -0.00005 -0.00003 0.00008 0.00002 0.00004 0.00015 0.00002 0.00004 0.00014 0.00007 0.00012 0.00022 0.00024 0.00029 0.00039 0.00016 0.00019 0.00022 0.00024 0.00027 0.00030 0.00021 0.00024 0.00027 -0.00023 0.00009 0.00004 0.00036 0.00011 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00008 0.00000 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00007 -0.00001 0.00000 0.00008 -0.00001 -0.00001 -0.00002 -0.00002 -0.00012 0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00003 -0.00006 0.00004 0.00006 0.00000 -0.00020 0.00024 -0.00015 -0.00008 -0.00003 0.00020 -0.00001 -0.00003 -0.00004 0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00021 0.00010 -0.00002 0.00005 -0.00002 0.00010 -0.00001 -0.00007 0.00008 0.00011 -0.00005 0.00000 0.00001 -0.00001 -0.00004 -0.00008 0.00003 -0.00013 0.00008 0.00008 0.00003 -0.00204 -0.00206 -0.00201 0.00033 0.00033 0.00036 -0.00063 -0.00054 -0.00082 0.00031 0.00016 -0.00021 -0.00023 -0.00017 -0.00025 -0.00027 -0.00021 -0.00026 -0.00028 -0.00022 -0.00007 -0.00008 -0.00003 0.00001 0.00000 0.00004 -0.00005 -0.00006 -0.00001 0.00034 0.00033 0.00033 0.00028 0.00027 0.00027 0.00035 0.00034 0.00034 0.00040 0.00037 0.00043 0.00050 0.00048 0.00053 0.00068 0.00066 0.00071 0.00017 0.00016 0.00034 0.00031 0.00029 0.00048 0.00025 0.00024 0.00042 -0.00037 -0.00038 -0.00032 -0.00053 -0.00054 -0.00047 0.00016 0.00022 0.00020 0.00027 0.00033 0.00031 0.00022 0.00028 0.00026 3.62418 2.77525 2.75698 2.85596 2.62090 2.36631 2.90608 2.91996 2.92341 2.09554 2.10574 2.10690 2.88687 2.89587 2.09214 2.10054 2.10642 2.08928 2.09328 2.08488 2.08809 2.09097 2.09245 2.08871 2.08344 2.08053 2.88721 2.87776 2.07680 2.08238 2.09189 2.08200 1.96489 2.03620 1.93803 1.91630 1.86726 1.94829 1.89381 1.89778 1.89071 1.91460 1.91719 1.92962 1.92389 1.88797 1.84852 1.90833 1.86108 2.00079 1.90843 1.92999 1.91033 1.93302 1.92442 1.90981 1.89505 1.89070 1.93609 1.93012 1.93001 1.88206 1.89666 1.88738 1.92979 1.95057 1.93635 1.88246 1.87730 1.88473 1.91464 1.92603 1.92324 1.89025 1.88672 1.92224 2.17744 1.91876 2.18698 1.84768 1.90304 1.80310 1.97904 1.92563 1.99107 1.93054 1.91267 1.92869 1.89428 1.91093 1.88586 -3.10141 1.07400 -0.99906 3.08035 0.97319 -1.11931 -2.63951 1.47916 -0.60792 -0.04771 3.09588 1.09959 -3.08516 -0.99858 -3.02060 -0.92217 1.16442 -0.96404 1.13439 -3.06221 -3.06016 1.13561 -0.95450 1.07836 -1.00905 -3.09916 -1.01267 -3.10007 1.09300 3.13103 1.03383 -1.07075 -0.99514 -3.09235 1.08626 1.09354 -1.00366 -3.10824 -1.31835 0.80286 2.86329 0.78716 2.90837 -1.31438 2.96552 -1.19646 0.86397 3.11295 -1.08894 1.03771 1.04079 3.12209 -1.03445 -1.12617 0.95513 3.08177 -1.58395 2.61363 0.35568 1.55966 -0.52595 -2.78390 0.98846 3.07629 -1.13060 3.04212 -1.15324 0.92306 -1.01682 1.07101 -3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.004258 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.148743e-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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 13 6 8 7 12 12 6 9 10 15 16 17 8 11 18 19 20 21 22 23 24 25 26 27 28 29 13 14 30 31 32 33 1.918 1.4686 1.4589 1.5111 1.3869 1.2522 1.5378 1.5452 1.547 1.1089 1.1143 1.1149 1.5277 1.5325 1.1071 1.1116 1.1147 1.1056 1.1077 1.1033 1.105 1.1065 1.1073 1.1053 1.1025 1.101 1.5278 1.5228 1.099 1.102 1.107 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 6 6 6 9 9 10 2 2 2 5 5 16 3 3 3 8 8 11 2 2 2 7 7 19 5 5 5 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 3 3 4 1 1 1 12 12 14 13 13 13 31 31 32 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 9 10 15 10 15 15 5 16 17 16 17 17 8 11 18 11 18 18 7 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 13 13 12 14 30 14 30 30 31 32 33 32 33 33 112.5868 116.6636 111.0423 109.7992 106.9858 111.6281 108.5047 108.7336 108.3301 109.7003 109.8502 110.5569 110.2275 108.1724 105.9238 109.3259 106.6404 114.6414 109.3468 110.5687 109.4544 110.7554 110.2636 109.4223 108.5755 108.3286 110.93 110.5891 110.5824 107.8331 108.6685 108.14 110.5679 111.7597 110.9459 107.8566 107.5619 107.9865 109.7125 110.3475 110.1948 108.3005 108.1027 110.1301 124.7586 109.9413 125.2999 105.8579 109.0394 103.3097 113.3904 110.3312 114.0823 110.6166 109.5861 110.5135 108.5295 109.4835 108.0497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 12 12 12 7 7 9 9 9 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 9 9 9 15 15 15 3 3 3 11 11 11 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 4 4 4 1 1 1 12 12 12 30 30 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 8 8 8 7 7 7 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 16 17 7 19 20 8 11 18 4 13 2 16 17 2 16 17 2 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 19 20 2 19 20 2 19 20 27 28 29 27 28 29 27 28 29 1 14 30 1 14 30 31 32 33 31 32 33 31 32 -177.5807 61.6535 -57.127 176.4718 55.7413 -64.1522 -151.1968 84.7803 -34.784 -2.7516 177.372 63.0137 -176.7536 -57.2048 -173.0531 -52.8204 66.7284 -55.2209 65.0117 -175.4394 -175.3304 65.0706 -54.6868 61.785 -57.814 -177.5715 -58.0187 -177.6178 62.6248 179.3755 59.2154 -61.3684 -57.0336 -177.1937 62.2225 62.6351 -57.525 -178.1087 -75.5585 45.9792 164.0303 45.072 166.6097 -75.3392 169.8725 -68.5898 49.4613 178.3493 -62.4006 59.4367 59.6155 178.8656 -59.2971 -64.5389 54.7112 176.5485 -90.7325 149.7718 20.397 89.3919 -30.1038 -159.4786 56.6257 176.2459 -64.7899 174.2853 -66.0946 52.8697 -58.2718 61.3484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.55819999999994 AuxInfo=1/0/N:9,10,11,14,6,8,5,7,13,12,1,4,2,3/E:(1,2)/CRV:10.3,12.1/rA:33ClOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3;s2s7;s5;s5;s7;s3s4;s1s12;s13;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385536 0.000000 3.916218 2.766893 0.000000 2.892301 4.894114 2.303837 0.000000 8.148524 2.418354 4.957664 7.164228 0.000000 7.714702 1.421552 4.087929 6.263890 1.531186 0.000000 5.020122 2.397044 1.426820 2.773238 4.810811 3.684483 0.000000 6.278512 1.421027 2.391652 4.238060 3.701331 2.350000 1.523412 0.000000 7.514922 2.929416 4.793708 7.022221 1.530152 2.528347 5.090130 4.233334 0.000000 9.644438 3.760950 6.375378 8.604950 1.526987 2.511583 6.140254 4.860741 2.509364 0.000000 5.109911 2.904867 2.398737 3.083392 5.083579 4.208657 1.521104 2.516143 5.498667 6.456900 0.000000 2.688201 4.052299 1.369757 1.223809 6.181831 5.415726 2.368514 3.664899 5.899074 7.644354 2.849642 0.000000 1.783371 4.664746 2.350900 2.439324 6.396473 5.958839 3.612244 4.681515 5.788638 7.882139 3.898743 1.514020 0.000000 2.706290 4.371945 2.880544 3.459571 5.749402 5.614586 3.906613 4.784903 5.136781 7.255392 3.764225 2.500824 1.519001 0.000000 8.090308 2.635591 5.112334 7.166768 1.097507 2.148447 4.883436 3.971149 2.132792 2.147817 4.818052 6.225688 6.407348 5.558233 0.000000 8.431304 2.059460 4.711388 6.720479 2.163038 1.096735 3.992084 2.600591 3.475831 2.719643 4.347004 6.015399 6.721919 6.370936 2.494867 0.000000 7.953773 2.066108 4.270391 6.485940 2.169664 1.097068 3.999079 2.590182 2.776554 2.781130 4.843981 5.634450 6.191139 6.061648 3.063398 1.779393 0.000000 5.275958 3.335014 2.068991 2.619394 5.744187 4.480468 1.096846 2.140895 6.065613 6.985684 2.161384 2.654726 4.105062 4.684396 5.877639 4.665213 4.644964 0.000000 6.512547 2.053511 2.638772 4.518342 4.005470 2.604611 2.152668 1.096519 4.362272 5.015624 3.460905 3.929561 4.914434 5.246996 4.528908 2.986744 2.359895 2.455296 0.000000 7.151972 2.073062 3.348974 4.890542 4.019849 2.597079 2.165858 1.096082 4.871436 4.980631 2.770346 4.509412 5.631548 5.676334 4.196914 2.363071 2.929178 2.490692 1.786252 0.000000 8.100032 3.924488 5.722185 7.881509 2.174145 3.483100 6.071068 5.277627 1.095267 2.737181 6.335669 6.731508 6.446644 5.625712 2.482453 4.313332 3.779874 7.080938 5.454067 5.875619 0.000000 7.745912 3.314818 4.958960 7.229597 2.180599 2.790184 5.345275 4.403552 1.095357 2.794897 6.019125 6.103297 6.014851 5.603157 3.059506 3.788462 2.588877 6.215437 4.254212 5.096170 1.772085 0.000000 6.450537 2.626509 3.979291 6.121580 2.179854 2.795710 4.460461 3.903558 1.094954 3.470603 4.812470 4.966295 4.745763 4.047846 2.467048 3.798543 3.147564 5.478821 4.126664 4.690661 1.766622 1.772340 0.000000 10.110525 4.578241 7.102467 9.320347 2.172480 3.471091 6.974152 5.792551 2.748053 1.095200 7.178207 8.305842 8.381201 7.611351 2.487754 3.725984 3.788739 7.882709 5.992552 5.962959 2.519616 3.138347 3.744358 0.000000 10.217661 4.047609 6.789500 8.936728 2.172349 2.754170 6.327468 4.990349 3.468923 1.095148 6.540035 8.074826 8.466727 7.845221 2.493678 2.504495 3.134854 7.104800 5.232880 4.867147 3.741319 3.805357 4.319938 1.768891 0.000000 9.917635 4.109940 6.573043 8.850878 2.178953 2.784697 6.408566 5.049240 2.785964 1.095353 6.955276 7.882222 8.137993 7.676737 3.071004 3.086826 2.605312 7.168882 4.964139 5.220255 3.107786 2.624925 3.805233 1.772193 1.772562 0.000000 6.161475 3.202740 3.352134 3.976377 5.228984 4.280070 2.167825 2.719321 5.921544 6.460200 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22405 0.97387 1.01180 1.08332 0.92323 1.78299 1.80280 1.80278 0.22893 0.22728 0.22736 0.67266 0.92475 0.92366 0.52323 0.95071 0.95163 1.13226 0.85947 0.93572 0.90776 1.01037 1.14468 1.30278 0.19287 0.33146 0.44072 1.13228 0.85937 0.94311 0.88934 1.07423 1.15868 1.23274 0.20561 0.30374 0.44091 1.13251 0.85915 0.97817 0.84186 1.18652 1.19807 1.00662 0.31803 0.30293 0.36081 1.17429 0.81415 0.72759 0.52794 0.86376 0.85483 0.91358 0.01910 0.03071 0.16361 1.17437 0.81412 0.74874 0.58349 0.73020 0.93986 0.94334 0.00031 0.12604 0.17622 1.17436 0.81404 0.74754 0.53712 0.89694 0.79088 0.89375 0.04353 0.04978 0.06059 1.17433 0.81409 0.74619 0.60182 0.87048 0.81773 0.93796 0.04512 0.09735 0.17325 1.17423 0.81431 0.72705 0.67757 0.92892 0.88270 0.90960 0.22342 0.15983 0.20142 1.17422 0.81431 0.72605 0.68264 0.87489 0.92562 0.92250 0.13563 0.23338 0.21840 1.17417 0.81431 0.72530 0.69181 0.94649 0.94164 0.85719 0.23015 0.25065 0.12028 1.17455 0.81391 0.80671 0.18263 0.81013 0.92989 0.73061 0.06825 -0.00034 0.14844 1.17432 0.81397 0.72382 0.78296 0.76172 0.90283 0.95967 0.04639 0.15480 0.21019 1.17420 0.81434 0.72702 0.66971 0.92508 0.92593 0.87983 0.19577 0.20470 0.14184 0.51962 0.26412 0.52371 0.28814 0.52147 0.30022 0.51741 0.24934 0.52059 0.26790 0.51969 0.29359 0.51561 0.27349 0.51477 0.28424 0.51328 0.24450 0.51445 0.26126 0.51583 0.27079 0.51423 0.27709 0.51280 0.26621 0.51333 0.22725 0.50993 0.23490 0.51015 0.18965 0.51133 0.24096 0.50868 0.23619 0.51123 0.25480 -4.9061 0.5954 -0.1772 4.9453 -109.5792 -88.1258 -90.6056 -4.2854 -1.6104 0.2960 -13.4757 7.9777 5.4979 -4.2854 -1.6104 0.2960 -162.4326 48.3571 8.3793 -29.0848 9.7360 -1.6989 -14.5813 13.8940 -0.1149 -3.4327 -5553.4784 -1133.7363 -319.8942 132.8678 12.2244 116.5743 10.5978 10.5538 4.4375 -1090.4499 -900.6945 -243.4194 3.5555 12.6034 40.3717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.55819999999994 AuxInfo=1/0/N:9,10,11,14,6,8,5,7,13,12,1,4,2,3/E:(1,2)/CRV:10.3,12.1/rA:33ClOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3;s2s7;s5;s5;s7;s3s4;s1s12;s13;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.939519 0.000000 3.397104 2.983746 0.000000 3.480208 5.075779 2.339146 0.000000 7.721396 2.437631 5.165172 7.401093 0.000000 6.804538 1.468551 4.254194 6.407054 1.537830 0.000000 4.651660 2.438587 1.511120 2.798017 4.868281 3.771193 0.000000 5.234992 1.458910 2.425675 4.188115 3.766626 2.435332 1.527651 0.000000 7.157847 2.953629 4.954632 7.257876 1.545172 2.541431 5.108951 4.277158 0.000000 8.900765 3.802551 6.571383 8.814932 1.547008 2.523853 6.227112 4.956048 2.557909 0.000000 5.781348 2.856899 2.482879 3.313205 5.048767 4.279348 1.532468 2.575722 5.324436 6.488572 0.000000 2.759403 4.357202 1.386863 1.252207 6.537962 5.634409 2.467344 3.660704 6.230786 7.949750 3.205332 0.000000 1.917954 5.213777 2.388105 2.472534 7.082046 6.350233 3.801201 4.741409 6.459479 8.454692 4.517714 1.527845 0.000000 2.811233 6.547777 3.686454 2.946714 8.409472 7.761535 4.966333 6.098803 7.715455 9.828318 5.395323 2.549617 1.522804 0.000000 8.237182 2.603978 5.368368 7.471141 1.108917 2.142659 4.906333 3.991942 2.169079 2.173674 4.751131 6.712987 7.378911 8.610803 0.000000 7.533425 2.121704 4.914143 6.876646 2.193186 1.114316 4.127445 2.711987 3.513215 2.718369 4.574980 6.259849 7.138863 8.544387 2.520867 0.000000 6.343740 2.124070 4.306023 6.491452 2.189435 1.114933 4.069215 2.678937 2.771454 2.828300 4.893849 5.632122 6.183502 7.664005 3.079196 1.805471 0.000000 4.612454 3.388004 2.113609 2.452227 5.819672 4.585309 1.107112 2.163333 6.141908 7.093142 2.183186 2.550838 4.007506 5.066034 5.881436 4.777800 4.782349 0.000000 4.640999 2.124481 2.537345 4.328296 4.082215 2.678330 2.167641 1.111581 4.433597 5.118858 3.508946 3.676294 4.540105 5.997522 4.568141 3.050486 2.437533 2.552763 0.000000 6.103530 2.120685 3.384949 4.774626 4.142260 2.738417 2.158947 1.114658 4.970269 5.140180 2.944563 4.483416 5.694832 7.000558 4.258326 2.539850 3.096924 2.415176 1.804810 0.000000 8.046695 3.920211 5.869647 8.125089 2.197831 3.506052 6.049955 5.303931 1.105606 2.834076 6.081767 7.095684 7.244841 8.400807 2.505098 4.364274 3.809637 7.114149 5.525304 5.961586 0.000000 6.858063 3.429357 5.136528 7.469418 2.195095 2.839942 5.458567 4.536601 1.107724 2.798093 5.939799 6.367151 6.431816 7.748261 3.096615 3.835699 2.614738 6.418256 4.416117 5.277578 1.788725 0.000000 6.403172 2.577799 4.085313 6.336336 2.191670 2.754856 4.385838 3.842526 1.103281 3.516972 4.527607 5.301738 5.514956 6.708297 2.528822 3.800836 3.052584 5.458037 4.081619 4.682060 1.794571 1.790329 0.000000 9.650226 4.619230 7.321230 9.584213 2.194377 3.491408 7.056253 5.887014 2.791043 1.104975 7.173677 8.682936 9.103959 10.416878 2.534689 3.746564 3.831523 7.983919 6.098564 6.122759 2.616120 3.110582 3.817086 0.000000 9.485096 4.097915 7.012664 9.151899 2.210597 2.787222 6.441603 5.105582 3.528785 1.106502 6.659814 8.398493 9.059675 10.448069 2.520241 2.516064 3.217805 7.215962 5.347726 5.046797 3.836672 3.832091 4.375678 1.787495 0.000000 8.672157 4.169311 6.712340 8.987341 2.200911 2.792676 6.502096 5.154207 2.839025 1.107275 6.993561 8.062241 8.452241 9.877578 3.102962 3.063747 2.642189 7.310404 5.075649 5.393457 3.231545 2.627254 3.833778 1.784763 1.790829 0.000000 6.703908 3.144737 3.445015 4.107321 5.201231 4.393826 2.170890 2.830550 5.763369 6.523306 1.105286 4.174337 5.558916 6.430738 4.778817 4.422875 5.132076 2.548197 3.876364 2.772213 6.498500 6.442839 5.112914 7.230995 6.512585 7.110363 0.000000 5.726514 3.896080 2.751887 2.799720 6.068007 5.343534 2.176940 3.519026 6.200013 7.539391 1.102545 2.983119 4.295139 4.889149 5.750027 5.672487 5.900668 2.493414 4.326232 3.899047 6.907495 6.800126 5.306811 8.186342 7.744963 8.036109 1.789571 0.000000 6.075202 2.533125 2.724593 4.009369 4.389376 3.927200 2.173823 2.833798 4.528962 5.887196 1.100978 3.626085 4.684463 5.575808 4.004366 4.378459 4.637229 3.094709 3.767400 3.369336 5.175166 5.256415 3.690868 6.451956 6.163434 6.465989 1.786069 1.806454 0.000000 2.420094 4.832500 2.433169 3.318633 6.420028 5.872430 3.938692 4.651906 5.625085 7.774449 4.591479 2.170004 1.099002 2.211906 6.759196 6.773419 5.691192 4.411307 4.449033 5.705344 6.344843 5.566843 4.680060 8.343334 8.473273 7.760345 5.668068 4.538055 4.507217 0.000000 2.954199 7.274670 4.515632 3.999944 8.962794 8.392731 5.894103 6.902677 8.124277 10.330807 6.386003 3.499357 2.171399 1.101956 9.239845 9.242275 8.200683 6.036394 6.692853 7.855925 8.757700 8.051762 7.149604 10.874403 11.025942 10.303840 7.444250 5.936160 6.477566 2.558936 0.000000 3.807451 6.549029 3.857013 3.167649 8.352887 7.838541 5.034768 6.258134 7.639775 9.829415 5.144530 2.849745 2.162074 1.106995 8.425366 8.628307 7.884694 5.253606 6.339527 7.153653 8.229790 7.811743 6.575626 10.343676 10.451395 9.991248 6.184363 4.528813 5.215857 2.564663 1.793061 0.000000 3.030206 7.058054 4.091534 2.698426 9.092689 8.308982 5.180853 6.411426 8.531740 10.511356 5.637379 2.758933 2.169945 1.101755 9.272349 8.995998 8.215820 5.046566 6.309880 7.200365 9.275498 8.575946 7.537032 11.165890 11.053711 10.563154 6.586195 5.021950 6.008860 3.114352 1.799458 1.787481 0.000000 0.9283306 0.2257616 0.2038702 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7041 LenP2D= 22341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1076.92701346461 -1076.95512058079 -0.028107116181 -1077.17536644607 -0.220245865280 -1076.18703188034 0.988334565736 -1077.17327807223 -0.986246191887 -1077.28822491711 -0.114946844881 -1077.28947844922 -0.001253532114 -1077.28974730698 -0.000268857757 -1077.28978690958 -0.000039602602 -1077.28978906743 -0.000002157847 -1077.28989908807 -0.000110020644 -1077.28989925335 -0.000000165277 -1077.28989909853 0.000000154819 -1077.28989931914 -0.000000220610 -1077.28989932541 -0.000000006276 -1077.28989932576 -0.000000000349 -1077.28989932574 0.000000000024 -1077.28989932574 0.000000000001 -1077.28989933 18 1.073980248504e+03 -4.663555030886e+03 1.447955079846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 2818572288 MDV= 2667215145 LenX= 2667215145 LenY= 2667180108 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93022591e+00 2.34232945e-01 -6.97177587e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038287060 -0.009657573 -0.002104952 0.011350899 -0.017784373 -0.016962617 -0.005024550 -0.026399914 0.012566757 0.018980078 0.028479942 -0.006029947 0.003152141 -0.003498610 0.003470523 -0.015204572 -0.007507484 -0.004354793 -0.017709468 0.028777581 -0.012730776 0.013250299 -0.002005878 0.009637250 0.004628525 -0.002536389 -0.001349641 -0.002491545 0.003622411 -0.002296641 0.003654151 0.002073587 -0.012488982 -0.000836806 -0.020022915 0.008688114 -0.021112081 0.000355463 0.006200480 -0.009056883 -0.005440499 -0.006022974 0.001665749 0.002740965 -0.007127187 -0.007662543 0.010012455 -0.003291125 -0.004324730 0.000344786 0.011985177 0.003387136 0.006630732 0.002316171 -0.000157845 0.004037903 0.011717729 -0.000601096 0.011555737 -0.002819962 -0.003844433 -0.005572258 -0.002062078 -0.001119156 0.000012076 0.007596467 0.006200342 0.000642070 -0.000150563 -0.002804294 -0.004997999 -0.001837762 -0.004815740 0.005944405 -0.002587146 -0.001696437 -0.000131528 0.007245564 -0.003611165 0.004168432 -0.001942825 0.006268059 0.002689914 0.000820747 -0.006384222 -0.003266497 0.000678901 -0.003605194 -0.003012546 0.003984288 0.003178900 -0.004464648 0.000332795 -0.005584141 0.002109567 0.003143736 0.003643563 0.002101084 -0.004224728 0.038287060 0.009521564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.31423358302 -1077.31424339640 -0.000009813381 -1077.31424335289 0.000000043517 -1077.31424344757 -0.000000094687 -1077.31424346457 -0.000000016992 -1077.31424346953 -0.000000004960 -1077.31424346976 -0.000000000230 -1077.31424346978 -0.000000000022 -1077.31424347 8 1.072968417029e+03 -4.591591682764e+03 1.412788652998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 2818572288 MDV= 2667215145 LenX= 2667215145 LenY= 2667180108 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690254 -18.812267 -18.769851 -18.763335 -10.038528 -9.979365 -9.971016 -9.952968 -9.941037 -9.904373 -9.903795 -9.890525 -9.886076 -9.874897 -9.168756 -6.994774 -6.980964 -6.980555 -1.015810 -0.942336 -0.932680 -0.781903 -0.737406 -0.715552 -0.685520 -0.636448 -0.616806 -0.611384 -0.592533 -0.541009 -0.505241 -0.498167 -0.471133 -0.444994 -0.429041 -0.424395 -0.424159 -0.402358 -0.399540 -0.383787 -0.382793 -0.374355 -0.359944 -0.355017 -0.344418 -0.341085 -0.336520 -0.329917 -0.325759 -0.321406 -0.302020 -0.296433 -0.287780 -0.283580 -0.269562 -0.262736 -0.262002 -0.253343 -0.234319 -0.207386 -0.085477 0.000572 0.043015 0.057617 0.079259 0.086270 0.095741 0.108674 0.113929 0.117943 0.120882 0.123708 0.131374 0.142753 0.148604 0.155645 0.158963 0.160161 0.163717 0.168221 0.173053 0.175409 0.179933 0.183858 0.189315 0.192028 0.203954 0.207439 0.212228 0.214778 0.226686 0.233723 0.246692 0.256612 0.268157 0.274742 0.279866 0.284568 0.286497 0.297890 0.310205 0.314156 0.329880 0.332987 0.343537 0.354313 0.359639 0.369148 0.382282 0.383324 0.390518 0.401598 0.417614 0.427664 0.452670 0.463897 0.467636 0.488392 0.491723 0.511687 0.518855 0.534765 0.553744 0.612716 0.622363 0.684014 0.697798 0.720015 0.735809 0.747586 0.815812 0.822769 0.838742 0.856415 0.871731 0.888570 0.899566 0.908882 0.943836 0.948771 0.959173 0.973576 0.987621 1.012118 1.014862 1.031304 1.046623 1.059943 1.077127 1.080332 1.091845 1.100384 1.107950 1.119912 1.134934 1.154428 1.165744 1.196714 1.210891 1.234724 1.249566 1.270823 1.301904 1.341386 1.372325 1.660716 1.749667 1.781002 5.904829 5.911047 5.932026 8.679951 22.369212 22.463165 22.505910 22.540697 22.580881 22.611346 22.618076 22.624418 22.633098 22.668229 41.507158 41.533968 41.543245 217.552151 137.017114 29.115323 29.117054 29.117686 15.957020 15.958084 15.959356 15.958096 15.958992 15.956507 15.959256 15.956029 15.957292 15.957195 21.398542 20.479660 20.497499 20.498120 2.478814 2.646582 2.633553 2.147534 1.550069 1.604909 2.221349 1.491483 1.623277 1.346228 1.581872 1.747244 1.308828 1.590081 1.334183 1.362797 1.168385 1.503594 1.599892 1.491116 1.492925 1.291843 1.213055 1.289414 1.196447 1.413228 1.335641 1.174166 1.167053 1.113785 1.474645 1.603460 1.811867 1.441990 1.446485 1.221818 2.084020 2.195249 2.282939 2.375477 2.434241 2.173847 2.467215 2.387397 2.128684 1.961487 1.288320 1.262146 1.288711 1.218945 1.211366 1.148063 1.160975 1.244850 1.619914 1.341246 1.470570 1.314161 1.003235 0.895141 1.162828 1.277489 1.129467 1.236510 1.368034 1.221182 1.219317 1.270615 1.175121 1.454691 1.471629 1.394490 1.420817 1.505906 1.657236 1.535264 1.423370 1.578538 1.545204 1.685871 1.487489 1.547719 1.465839 1.602873 1.219179 1.431663 1.957896 1.710365 1.517840 1.958737 2.003463 2.340291 1.868179 1.992921 2.077063 2.394141 2.228978 2.129381 2.076018 2.100346 3.099383 2.105547 1.841257 2.299262 2.284752 2.458547 2.780537 2.430374 2.877825 3.214403 2.438142 2.934636 2.775963 2.803374 2.772494 3.003949 2.876918 2.912536 2.961875 2.873389 2.968049 2.933638 3.044584 2.995412 2.920757 2.815852 2.788348 2.989215 2.605580 2.800663 2.719715 2.650009 2.695403 2.751128 2.654117 2.616422 2.652453 2.691406 2.659243 2.949459 2.869886 2.770989 2.781220 2.794609 2.816566 2.879068 3.221094 5.124420 5.251870 5.171551 16.520914 16.519725 16.573752 34.757780 57.408102 57.407277 57.413406 57.401876 57.393304 57.388546 57.385658 57.382005 57.396606 57.375582 105.849322 105.842820 105.845430 561.733281 1.072968417029D+03 PT3494.200S Thu Aug 3 17:23:15 2017 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.021119 -0.258076 -0.239990 -0.184673 -0.089574 -0.236688 -0.008518 -0.278316 -0.699060 -0.707642 -0.751978 0.335217 -0.530679 -0.658430 0.216258 0.188148 0.178315 0.233257 0.211507 0.186729 0.210898 0.200995 0.242218 0.224289 0.213382 0.208678 0.220992 0.259427 0.255169 0.300205 0.247716 0.255135 0.233970 0.00000 -9.97936 -9.97102 -9.95297 -9.94104 -9.90437 -9.90380 -9.89052 -9.88608 -9.87490 -9.16876 -6.99477 -6.98096 -6.98055 -1.01581 -0.94234 -0.93268 -0.78190 -0.73741 -0.71555 -0.68552 -0.63645 -0.61681 -0.61138 -0.59253 -0.54101 -0.50524 -0.49817 -0.47113 -0.44499 -0.42904 -0.42439 -0.42416 -0.40236 -0.39954 -0.38379 -0.38279 -0.37435 -0.35994 -0.35502 -0.34442 -0.34108 -0.33652 -0.32992 -0.32576 -0.32141 -0.30202 -0.29643 -0.28778 -0.28358 -0.26956 -0.26274 -0.26200 -0.25334 -0.23432 -0.20739 -0.08548 0.00057 0.04301 0.05762 0.07926 0.08627 0.09574 0.10867 0.11393 0.11794 0.12088 0.12371 0.13137 0.14275 0.14860 0.15564 0.15896 0.16016 0.16372 0.16822 0.17305 0.17541 0.17993 0.18386 0.18931 0.19203 0.20395 0.20744 0.21223 0.21478 0.22669 0.23372 0.24669 0.25661 0.26816 0.27474 0.27987 0.28457 0.28650 0.29789 0.31020 0.31416 0.32988 0.33299 0.34354 0.35431 0.35964 0.36915 0.38228 0.38332 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 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0.02462 0.14444 1.17451 0.81394 0.72896 0.79665 0.95018 0.90542 0.68507 0.16949 0.16655 0.07599 1.17422 0.81439 0.72679 0.67383 0.87521 0.93839 0.90605 0.14116 0.21056 0.17007 0.51450 0.27324 0.51550 0.29872 0.51338 0.30759 0.51081 0.25619 0.51104 0.27532 0.51173 0.30574 0.51150 0.28032 0.50994 0.29388 0.50864 0.24372 0.51057 0.26748 0.51115 0.27741 0.50973 0.28453 0.50759 0.27962 0.50901 0.24934 0.50567 0.23803 0.50861 0.19289 0.50781 0.25107 0.50532 0.27527 0.50455 0.23528 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055743 -0.284564 -0.256315 -0.232453 -0.079960 -0.226804 -0.011457 -0.247650 -0.692094 -0.702032 -0.699850 0.359079 -0.466766 -0.630675 0.212261 0.185778 0.179029 0.232994 0.213636 0.182524 0.208179 0.196184 0.247648 0.221948 0.211435 0.205739 0.212791 0.241652 0.256301 0.298493 0.241116 0.219410 0.260167 0.00000 -1.05344429e+00 1.06238519e-01 -2.93485400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6776 0.2700 -0.7460 2.7926 -95.7426 -87.4258 -94.8618 -7.8068 -6.4000 4.4002 -3.0659 5.2510 -2.1851 -7.8068 -6.4000 4.4002 -34.6727 51.1677 -40.8408 4.9229 -9.6940 -23.0834 -6.7940 20.3219 -16.8725 10.4049 -5518.8603 -986.1750 -713.6503 176.8957 -107.9824 232.2235 159.9596 -107.4946 159.0909 -1065.0130 -1070.1125 -297.8974 102.6014 -40.1850 107.6351 0 -1077.3142435 8.826E-9 1.663E-5 -2.2794138,3.9039821,-1.6245683,-5.8041377,-4.7582752,3.2714507 C01 [X(C10H19Cl1O3)] -1.0534443 0.1062385 -0.2934854 @ -0.000000794 -0.000013635 -0.000027288 0.000028555 -0.000024008 -0.000002907 0.000018063 -0.000050932 0.000047970 -0.000001935 -0.000006366 0.000006564 -0.000004731 -0.000002226 -0.000012025 -0.000029633 0.000009767 0.000025413 -0.000020447 0.000062868 -0.000081946 -0.000002958 0.000009841 0.000011994 -0.000000309 -0.000005812 -0.000005484 0.000000008 0.000006475 0.000000298 0.000019727 0.000001351 -0.000007624 0.000028548 -0.000006631 -0.000015166 -0.000011636 0.000014626 0.000025651 0.000022982 -0.000020532 -0.000021130 -0.000000830 0.000004839 0.000005534 0.000011891 -0.000002548 0.000005098 0.000001789 -0.000002021 -0.000006398 0.000000315 -0.000010391 0.000018734 -0.000004507 -0.000001559 -0.000013994 -0.000007373 0.000004258 0.000006169 -0.000000426 0.000007627 0.000001839 0.000000559 0.000003201 -0.000005538 -0.000004764 0.000004599 0.000002936 0.000000903 0.000003404 0.000002440 0.000003304 -0.000002137 0.000000979 0.000002059 -0.000000518 -0.000001244 -0.000005939 0.000004606 0.000015080 -0.000018704 0.000003859 0.000012146 -0.000004116 0.000009023 0.000007044 0.000004574 -0.000006664 0.000001278 -0.000010920 0.000002111 -0.000000791 -0.000002323 0.000005644 0.000003651 -0.000010932 -0.000002119 0.000000716 203.55819999999994 AuxInfo=1/0/N:9,10,11,14,6,8,5,7,13,12,1,4,2,3/E:(1,2)/CRV:10.3,12.1/rA:33ClOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3;s2s7;s5;s5;s7;s3s4;s1s12;s13;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000107022 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:9,10,11,14,6,8,5,7,13,12,1,4,2,3/E:(1,2)/CRV:10.3,12.1/rA:33ClOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3;s2s7;s5;s5;s7;s3s4;s1s12;s13;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14572.inp" -scrdir="/scratch/" chk=000107022-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 000107022 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000052 0.122223 0.030048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.279063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.5203536672 186 424 186 60 60 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 33 33 33 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 0 203.55819999999994 AuxInfo=1/0/N:9,10,11,14,6,8,5,7,13,12,1,4,2,3/E:(1,2)/CRV:10.3,12.1/rA:33ClOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3;s2s7;s5;s5;s7;s3s4;s1s12;s13;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.939519 0.000000 3.397104 2.983745 0.000000 3.480208 5.075779 2.339147 0.000000 7.721395 2.437631 5.165171 7.401093 0.000000 6.804538 1.468552 4.254193 6.407055 1.537830 0.000000 4.651659 2.438587 1.511120 2.798017 4.868281 3.771193 0.000000 5.234992 1.458910 2.425675 4.188116 3.766626 2.435332 1.527652 0.000000 7.157847 2.953630 4.954631 7.257877 1.545172 2.541431 5.108952 4.277159 0.000000 8.900764 3.802552 6.571382 8.814933 1.547009 2.523853 6.227113 4.956049 2.557909 0.000000 5.781347 2.856899 2.482879 3.313204 5.048766 4.279348 1.532468 2.575723 5.324436 6.488573 0.000000 2.759402 4.357201 1.386864 1.252208 6.537961 5.634409 2.467344 3.660705 6.230786 7.949750 3.205331 0.000000 1.917953 5.213776 2.388105 2.472534 7.082045 6.350233 3.801201 4.741408 6.459478 8.454692 4.517713 1.527845 0.000000 2.811233 6.547776 3.686455 2.946714 8.409471 7.761535 4.966334 6.098804 7.715455 9.828318 5.395322 2.549617 1.522804 0.000000 8.237182 2.603978 5.368368 7.471141 1.108917 2.142659 4.906333 3.991942 2.169080 2.173675 4.751131 6.712986 7.378910 8.610803 0.000000 7.533425 2.121703 4.914142 6.876647 2.193185 1.114316 4.127445 2.711987 3.513215 2.718369 4.574980 6.259849 7.138863 8.544386 2.520867 0.000000 6.343740 2.124070 4.306022 6.491453 2.189434 1.114933 4.069215 2.678938 2.771453 2.828299 4.893849 5.632123 6.183502 7.664005 3.079195 1.805470 0.000000 4.612454 3.388003 2.113609 2.452228 5.819671 4.585309 1.107112 2.163333 6.141908 7.093142 2.183186 2.550838 4.007506 5.066035 5.881435 4.777800 4.782348 0.000000 4.640998 2.124481 2.537344 4.328297 4.082215 2.678329 2.167641 1.111580 4.433596 5.118858 3.508946 3.676294 4.540104 5.997522 4.568140 3.050486 2.437534 2.552763 0.000000 6.103529 2.120685 3.384949 4.774626 4.142259 2.738417 2.158947 1.114657 4.970269 5.140180 2.944563 4.483416 5.694831 7.000558 4.258325 2.539850 3.096925 2.415175 1.804810 0.000000 8.046695 3.920212 5.869647 8.125090 2.197831 3.506052 6.049956 5.303932 1.105606 2.834077 6.081767 7.095684 7.244841 8.400806 2.505099 4.364274 3.809637 7.114149 5.525303 5.961586 0.000000 6.858062 3.429357 5.136528 7.469418 2.195095 2.839942 5.458567 4.536601 1.107724 2.798093 5.939799 6.367150 6.431816 7.748260 3.096615 3.835699 2.614737 6.418255 4.416116 5.277578 1.788726 0.000000 6.403171 2.577799 4.085313 6.336336 2.191670 2.754856 4.385838 3.842526 1.103282 3.516973 4.527607 5.301738 5.514955 6.708297 2.528822 3.800835 3.052584 5.458037 4.081619 4.682060 1.794572 1.790329 0.000000 9.650226 4.619231 7.321229 9.584214 2.194378 3.491409 7.056253 5.887015 2.791043 1.104975 7.173677 8.682936 9.103959 10.416878 2.534690 3.746565 3.831522 7.983919 6.098564 6.122760 2.616120 3.110582 3.817086 0.000000 9.485096 4.097916 7.012664 9.151899 2.210597 2.787223 6.441603 5.105583 3.528785 1.106502 6.659814 8.398493 9.059676 10.448069 2.520241 2.516064 3.217805 7.215962 5.347727 5.046798 3.836672 3.832092 4.375679 1.787495 0.000000 8.672157 4.169311 6.712339 8.987342 2.200912 2.792676 6.502096 5.154207 2.839024 1.107275 6.993561 8.062241 8.452241 9.877578 3.102962 3.063747 2.642188 7.310404 5.075648 5.393458 3.231545 2.627254 3.833778 1.784763 1.790830 0.000000 6.703907 3.144736 3.445014 4.107321 5.201230 4.393826 2.170890 2.830550 5.763368 6.523306 1.105286 4.174337 5.558915 6.430738 4.778816 4.422875 5.132075 2.548197 3.876363 2.772213 6.498501 6.442839 5.112914 7.230995 6.512585 7.110362 0.000000 5.726513 3.896079 2.751887 2.799720 6.068007 5.343534 2.176940 3.519027 6.200014 7.539391 1.102545 2.983119 4.295139 4.889149 5.750027 5.672487 5.900668 2.493414 4.326232 3.899047 6.907496 6.800126 5.306811 8.186343 7.744964 8.036109 1.789571 0.000000 6.075202 2.533125 2.724593 4.009369 4.389376 3.927200 2.173823 2.833799 4.528963 5.887196 1.100978 3.626085 4.684463 5.575808 4.004366 4.378459 4.637229 3.094709 3.767400 3.369336 5.175167 5.256415 3.690868 6.451956 6.163434 6.465989 1.786068 1.806454 0.000000 2.420094 4.832500 2.433170 3.318633 6.420027 5.872430 3.938692 4.651906 5.625085 7.774449 4.591479 2.170003 1.099002 2.211906 6.759196 6.773418 5.691192 4.411307 4.449033 5.705344 6.344843 5.566843 4.680059 8.343334 8.473273 7.760345 5.668068 4.538055 4.507218 0.000000 2.954199 7.274670 4.515632 3.999945 8.962793 8.392730 5.894103 6.902677 8.124277 10.330807 6.386003 3.499357 2.171399 1.101955 9.239845 9.242274 8.200683 6.036394 6.692853 7.855924 8.757699 8.051761 7.149603 10.874402 11.025943 10.303840 7.444250 5.936159 6.477566 2.558936 0.000000 3.807451 6.549029 3.857014 3.167650 8.352887 7.838542 5.034768 6.258135 7.639776 9.829416 5.144530 2.849745 2.162075 1.106994 8.425367 8.628307 7.884695 5.253606 6.339527 7.153653 8.229790 7.811743 6.575626 10.343676 10.451395 9.991248 6.184364 4.528813 5.215858 2.564663 1.793060 0.000000 3.030206 7.058053 4.091534 2.698426 9.092688 8.308982 5.180853 6.411426 8.531739 10.511356 5.637378 2.758933 2.169945 1.101755 9.272348 8.995997 8.215820 5.046566 6.309880 7.200364 9.275498 8.575945 7.537031 11.165889 11.053711 10.563153 6.586195 5.021950 6.008860 3.114352 1.799458 1.787481 0.000000 C10H19ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:9,10,11,14,6,8,5,7,13,12,1,4,2,3/E:(1,2)/CRV:10.3,12.1/rA:33ClOOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3;s2s7;s5;s5;s7;s3s4;s1s12;s13;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9283305 0.2257616 0.2038702 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= 8001 NPrTT= 39131 LenC2= 7041 LenP2D= 22341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1076.95472541480 -1076.92217045054 0.032554964262 -1077.13605358641 -0.213883135877 -1076.52193874454 0.614114841871 -1077.26344737491 -0.741508630367 -1077.31051364763 -0.047066272724 -1077.31395970520 -0.003446057566 -1077.31412271876 -0.000163013563 -1077.31414113168 -0.000018412920 -1077.31414290317 -0.000001771487 -1077.31420798626 -0.000065083086 -1077.31420814201 -0.000000155753 -1077.31420797827 0.000000163737 -1077.31420821787 -0.000000239597 -1077.31420823115 -0.000000013280 -1077.31420823152 -0.000000000367 -1077.31420823150 0.000000000013 -1077.31420823151 -0.000000000009 -1077.31420823 18 1.072968484512e+03 -4.591591713474e+03 1.412788667063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511355. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.56D-15 1.00D-09 XBig12= 1.37D+02 3.46D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.56D-15 1.00D-09 XBig12= 6.26D+01 1.94D+00. 99 vectors produced by pass 2 Test12= 7.56D-15 1.00D-09 XBig12= 9.73D-02 5.65D-02. 99 vectors produced by pass 3 Test12= 7.56D-15 1.00D-09 XBig12= 4.47D-05 5.13D-04. 47 vectors produced by pass 4 Test12= 7.56D-15 1.00D-09 XBig12= 1.81D-09 5.58D-06. 3 vectors produced by pass 5 Test12= 7.56D-15 1.00D-09 XBig12= 1.36D-13 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 446 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.944 1.418 123.205 -2.239 3.736 114.425 210.727 -8.389 204.786 5.692 12.819 191.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1471S Thu Aug 3 17:29:58 2017 -100.69026 -18.81227 -18.76985 -18.76334 -10.03853 -9.97937 -9.97101 -9.95296 -9.94103 -9.90437 -9.90379 -9.89053 -9.88607 -9.87490 -9.16876 -6.99478 -6.98097 -6.98055 -1.01581 -0.94234 -0.93268 -0.78190 -0.73740 -0.71555 -0.68552 -0.63645 -0.61681 -0.61139 -0.59253 -0.54101 -0.50524 -0.49817 -0.47114 -0.44499 -0.42904 -0.42440 -0.42416 -0.40236 -0.39954 -0.38378 -0.38279 -0.37436 -0.35994 -0.35502 -0.34442 -0.34109 -0.33652 -0.32992 -0.32576 -0.32141 -0.30202 -0.29643 -0.28778 -0.28358 -0.26956 -0.26274 -0.26200 -0.25334 -0.23432 -0.20739 -0.08548 0.00057 0.04301 0.05763 0.07926 0.08627 0.09574 0.10867 0.11394 0.11794 0.12089 0.12371 0.13137 0.14275 0.14860 0.15565 0.15897 0.16017 0.16371 0.16822 0.17305 0.17541 0.17994 0.18386 0.18932 0.19202 0.20396 0.20744 0.21222 0.21480 0.22669 0.23372 0.24669 0.25661 0.26816 0.27473 0.27986 0.28457 0.28650 0.29790 0.31020 0.31415 0.32988 0.33300 0.34354 0.35430 0.35959 0.36915 0.38228 0.38332 0.39051 0.40162 0.41762 0.42767 0.45267 0.46390 0.46763 0.48837 0.49172 0.51166 0.51890 0.53477 0.55376 0.61271 0.62236 0.68401 0.69779 0.72001 0.73583 0.74759 0.81581 0.82276 0.83874 0.85642 0.87175 0.88857 0.89957 0.90888 0.94384 0.94877 0.95918 0.97359 0.98763 1.01212 1.01486 1.03130 1.04663 1.05995 1.07712 1.08033 1.09183 1.10039 1.10795 1.11991 1.13493 1.15443 1.16575 1.19671 1.21089 1.23473 1.24956 1.27082 1.30191 1.34138 1.37234 1.66073 1.74966 1.78101 5.90480 5.91106 5.93204 8.67995 22.36921 22.46317 22.50592 22.54070 22.58089 22.61135 22.61808 22.62442 22.63310 22.66823 41.50715 41.53396 41.54324 217.55215 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.055734 -0.284599 -0.256312 -0.232457 -0.080221 -0.226338 -0.011399 -0.247829 -0.692040 -0.701955 -0.699906 0.359091 -0.466777 -0.630648 0.212294 0.185706 0.178926 0.232984 0.213673 0.182520 0.208175 0.196171 0.247648 0.221941 0.211416 0.205723 0.212787 0.241667 0.256318 0.298497 0.241107 0.219406 0.260164 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 Cl O O O C C C C C C C C C C -0.055734 -0.284599 -0.256312 -0.232457 0.132073 0.138294 0.221584 0.148365 -0.040046 -0.062874 0.010865 0.359091 -0.168279 0.090029 0.00000 1.07194788e+00 1.15043942e-01 2.11422366e-01 1.51944439e+02 1.41782409e+00 1.23205316e+02 -2.23882706e+00 3.73579105e+00 1.14424581e+02 -15.9531 -9.0824 -2.3365 0.0010 0.0011 0.0017 10.2827 19.2840 25.8243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4903 19.2447 25.6627 46.4726 81.3896 90.7014 101.6114 132.5668 154.9680 177.7882 194.4556 200.3267 207.9266 234.0385 238.3404 256.2268 275.5952 300.7591 334.9498 353.2422 411.5375 426.2574 440.3866 456.2489 568.6357 600.1670 670.4489 718.8171 775.4651 822.6518 854.5550 892.1724 907.6790 919.1246 928.2604 934.4545 958.3839 971.8417 991.4420 1036.3545 1064.2392 1072.4992 1104.3536 1108.1580 1135.8403 1139.1260 1153.7309 1162.9218 1188.7994 1220.6889 1227.0257 1234.2428 1293.7494 1316.0877 1329.4420 1339.5371 1340.9533 1348.3595 1376.1112 1381.4328 1390.8121 1398.3945 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