Gaussian 09 GINC-KIMIK2073 CBGUSER 000227064 EM64L-G09RevD.01 8-Jan-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 309.9617999999998 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,13,11,10,5,7,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30ClClClClCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s6s7;s3s6;s4s7s10;s5;s5;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23718.inp" -scrdir="/scratch/" chk=000227064.chk nprocshared=4 mem=3800MB #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 000227064 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 35 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 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 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 6 7 10 11 6 8 12 13 9 10 8 9 11 19 20 21 22 11 23 24 25 14 15 16 26 17 27 18 28 18 29 30 1.7562 1.7464 1.6939 1.6923 1.5961 1.5965 1.5489 1.5376 1.5469 1.5165 1.5462 1.5286 1.5045 1.0941 1.0974 1.1002 1.0951 1.337 1.0938 1.0971 1.096 1.3914 1.3912 1.3949 1.0849 1.395 1.0814 1.3949 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 12 1 1 1 5 5 9 2 2 2 8 8 9 5 5 5 7 7 19 6 6 6 7 7 21 3 3 6 4 4 7 5 5 5 23 23 24 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 13 12 13 13 5 9 10 9 10 10 8 9 11 9 11 11 7 19 20 19 20 20 7 21 22 21 22 22 6 11 11 7 10 10 23 24 25 24 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 99.6618 112.3021 117.1694 109.0597 112.7015 105.8457 118.0591 110.274 116.4826 101.7748 110.0338 97.0721 114.8591 113.4504 117.1835 101.5733 108.9148 98.6409 104.1788 115.0593 110.4184 108.5061 110.9028 107.7508 93.7293 113.5512 114.4916 113.4839 113.5115 107.7856 124.7443 127.6837 107.5608 124.394 128.2227 107.3739 112.6407 110.9815 111.6253 106.8609 107.506 106.9217 119.7465 119.7426 120.511 119.746 122.5898 117.5923 119.7388 122.8304 117.4118 119.9977 120.0314 119.967 120.0073 120.0197 119.9719 119.9993 119.9982 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 8 8 8 13 13 13 6 6 8 8 12 12 1 1 1 5 5 5 10 10 10 1 1 5 5 9 9 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 11 2 2 8 8 9 9 3 3 6 6 5 5 15 15 5 5 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 29 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 1 9 10 1 9 10 1 9 10 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 14 15 14 15 14 15 7 21 22 7 21 22 7 21 22 3 11 3 11 3 11 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 4 10 4 10 4 10 4 7 4 7 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 157.0251 36.2136 -65.9013 41.693 -79.1184 178.7666 -81.1439 158.0447 55.9297 -0.0935 118.561 -119.2184 117.6877 -123.6578 -1.4373 -125.075 -6.4205 115.8 51.371 171.1421 -69.6902 -58.1186 61.6526 -179.1797 -179.6189 -59.8478 59.3199 -144.7873 35.2335 -30.003 150.0178 89.1207 -90.8585 175.6472 57.9995 -66.3833 -58.2506 -175.8983 59.7189 53.989 -63.6586 171.9585 27.7263 -153.4113 -110.0934 68.769 144.5924 -36.5451 -159.3845 77.5737 -40.5897 -36.5253 -159.5671 82.2696 66.9065 -56.1354 -174.2987 -178.3063 -60.6027 62.9163 57.8742 175.5777 -60.9033 -53.5832 64.1203 -172.3607 -24.8725 156.162 107.624 -71.3415 -146.9151 34.1194 1.7954 -179.2912 -177.0234 1.89 -179.9748 -3.1352 0.0042 176.8439 179.982 1.6102 0.003 -178.3688 -0.009 179.2694 -177.0047 2.2737 -0.0054 -179.6209 178.4535 -1.1621 0.0066 179.7557 -179.2722 0.4768 0.0006 -179.7485 179.6163 -0.1328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 11026 NPrTT= 53060 LenC2= 9805 LenP2D= 30790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.33D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00447 0.00677 0.01378 0.01619 0.01760 0.01935 0.02043 0.02138 0.02156 0.02157 0.02166 0.02168 0.02191 0.02230 0.02239 0.03505 0.03835 0.04882 0.05144 0.05246 0.05275 0.05330 0.05607 0.05639 0.05898 0.06027 0.06681 0.06968 0.07567 0.08211 0.08650 0.08921 0.09550 0.11287 0.12322 0.14294 0.15654 0.15902 0.15989 0.16000 0.16002 0.16012 0.16100 0.16160 0.17897 0.18774 0.20875 0.21998 0.22049 0.22568 0.23679 0.24246 0.24498 0.25653 0.26054 0.27078 0.27823 0.29168 0.29645 0.30336 0.31237 0.32014 0.33658 0.33823 0.33967 0.34021 0.34147 0.34340 0.34653 0.34772 0.35255 0.35261 0.35287 0.35557 0.36716 0.37738 0.42290 0.43027 0.46424 0.46670 0.47288 0.47754 0.52816 RFO step: Lambda=-1.86540840D-07. 1 2 0.00127541 0.00000081 0.00000050 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 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.53232 3.51369 3.36058 3.35802 3.04464 3.01780 2.94316 2.91397 2.94632 2.90335 2.94963 2.92656 2.89615 2.07881 2.08466 2.07693 2.07910 2.57262 2.08683 2.08686 2.08418 2.68477 2.68158 2.66839 2.07121 2.66935 2.06622 2.67010 2.07076 2.66932 2.07074 2.07030 1.73362 1.93661 2.01875 1.92801 1.97420 1.87127 2.03035 1.96152 2.00298 1.78460 1.90866 1.74232 1.98313 2.01719 2.01290 1.78150 1.88955 1.75237 1.81281 1.97081 1.93597 1.92796 1.91285 1.90181 1.60377 1.96167 1.98662 1.97928 1.97799 1.93482 2.19996 2.22270 1.85667 2.17658 2.23544 1.86111 1.96265 1.90900 1.92846 1.88628 1.89150 1.88385 2.09077 2.12926 2.05751 2.11653 2.09835 2.06826 2.11131 2.09541 2.07646 2.09780 2.08860 2.09678 2.10344 2.08408 2.09567 2.07938 2.10170 2.10210 2.80092 0.65696 -1.17832 0.77186 -1.37210 3.07581 -1.36427 2.77495 0.93967 -0.00819 2.08085 -2.06179 2.02740 -2.16675 -0.02620 -2.15818 -0.06914 2.07141 0.93643 3.03224 -1.17954 -0.96881 1.12699 -3.08479 -3.12712 -1.03132 1.04009 -2.62494 0.63311 -0.64193 2.61612 1.48778 -1.53736 3.06197 1.03174 -1.18620 -1.03131 -3.06155 1.00370 0.93129 -1.09895 2.96630 0.49935 -2.73110 -1.81891 1.23382 2.60019 -0.63027 -2.83114 1.33409 -0.76157 -0.64723 -2.76519 1.42233 1.19181 -0.92614 -3.02181 -3.10190 -1.08699 1.13882 1.02009 3.03499 -1.02238 -0.92445 1.09046 -2.96691 -0.49455 2.78862 1.74896 -1.25106 -2.67493 0.60824 0.07429 3.06798 -2.97691 0.01677 -3.05692 0.07397 -0.02705 3.10384 3.05854 -0.08511 0.03128 -3.11236 0.00734 -3.13610 -3.12373 0.01602 -0.01598 3.12793 3.12764 -0.01163 0.00882 -3.13737 -3.13093 0.00608 -0.00456 -3.14156 3.13470 -0.00231 0.00007 0.00008 -0.00001 -0.00005 0.00003 0.00010 0.00000 0.00008 0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00007 0.00008 0.00007 0.00010 0.00011 0.00004 0.00006 0.00008 -0.00009 -0.00006 -0.00009 -0.00007 -0.00004 -0.00007 -0.00011 -0.00008 -0.00012 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00002 -0.00002 -0.00003 0.00028 0.00033 0.00029 0.00034 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0.00001 -0.00011 -0.00019 -0.00030 -0.00003 0.00013 0.00020 0.00036 0.00009 -0.00008 0.00020 0.00003 -0.00012 0.00005 -0.00028 -0.00011 0.00000 0.00001 0.00017 0.00018 0.00001 0.00000 -0.00016 -0.00017 0.00047 0.00050 -0.00021 -0.00033 -0.00017 0.00054 -0.00005 0.00019 0.00012 0.00000 -0.00009 0.00001 -0.00014 -0.00004 0.00001 0.00000 -0.00006 0.00017 -0.00001 0.00002 0.00001 0.00014 -0.00001 -0.00003 0.00002 0.00008 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00003 -0.00019 0.00022 0.00030 -0.00007 -0.00008 -0.00018 -0.00022 0.00007 -0.00016 0.00021 0.00043 -0.00029 0.00009 -0.00016 -0.00012 0.00019 0.00025 -0.00024 0.00002 -0.00025 -0.00004 0.00014 0.00004 0.00011 -0.00005 0.00010 0.00010 -0.00017 -0.00010 0.00009 0.00027 -0.00019 -0.00002 0.00011 -0.00004 -0.00003 0.00003 -0.00003 0.00005 0.00001 -0.00003 -0.00003 -0.00022 0.00026 -0.00007 0.00009 -0.00015 0.00006 -0.00001 0.00001 0.00000 -0.00007 0.00011 -0.00004 0.00002 0.00000 -0.00001 0.00003 -0.00005 0.00002 0.00028 0.00017 0.00026 0.00037 0.00026 0.00035 0.00021 0.00010 0.00019 -0.00027 -0.00022 -0.00030 -0.00014 -0.00009 -0.00017 -0.00047 -0.00042 -0.00050 0.00000 0.00001 -0.00001 0.00014 0.00015 0.00013 0.00040 0.00041 0.00039 -0.00177 -0.00149 -0.00186 -0.00159 -0.00212 -0.00185 0.00007 0.00026 -0.00004 -0.00002 0.00017 -0.00013 0.00040 0.00059 0.00030 -0.00072 0.00002 -0.00066 0.00007 -0.00090 -0.00016 0.00029 0.00051 0.00026 0.00027 0.00049 0.00025 0.00016 0.00038 0.00014 -0.00009 -0.00005 -0.00015 -0.00024 -0.00020 -0.00031 -0.00049 -0.00045 -0.00055 0.00014 -0.00009 0.00038 0.00015 0.00057 0.00034 0.00044 0.00070 -0.00034 -0.00008 0.00001 -0.00011 -0.00023 -0.00035 -0.00004 0.00015 0.00024 0.00043 0.00009 -0.00006 0.00021 0.00005 -0.00011 0.00005 -0.00030 -0.00015 0.00005 0.00000 0.00020 0.00015 -0.00004 0.00001 -0.00020 -0.00015 3.53279 3.51419 3.36037 3.35769 3.04447 3.01834 2.94311 2.91416 2.94644 2.90335 2.94955 2.92658 2.89601 2.07878 2.08467 2.07693 2.07905 2.57280 2.08682 2.08688 2.08419 2.68490 2.68157 2.66836 2.07123 2.66943 2.06622 2.67014 2.07078 2.66932 2.07075 2.07033 1.73343 1.93682 2.01905 1.92795 1.97411 1.87109 2.03012 1.96158 2.00282 1.78481 1.90909 1.74203 1.98322 2.01702 2.01279 1.78170 1.88980 1.75214 1.81283 1.97056 1.93593 1.92810 1.91289 1.90192 1.60372 1.96176 1.98672 1.97911 1.97789 1.93491 2.20023 2.22251 1.85665 2.17669 2.23540 1.86108 1.96268 1.90897 1.92850 1.88629 1.89147 1.88382 2.09055 2.12952 2.05744 2.11662 2.09820 2.06832 2.11131 2.09541 2.07646 2.09773 2.08871 2.09674 2.10345 2.08408 2.09565 2.07941 2.10165 2.10211 2.80120 0.65713 -1.17806 0.77223 -1.37184 3.07616 -1.36407 2.77505 0.93986 -0.00846 2.08063 -2.06208 2.02726 -2.16684 -0.02637 -2.15865 -0.06956 2.07091 0.93643 3.03225 -1.17956 -0.96867 1.12714 -3.08466 -3.12673 -1.03091 1.04047 -2.62671 0.63162 -0.64379 2.61453 1.48566 -1.53920 3.06204 1.03199 -1.18624 -1.03133 -3.06138 1.00357 0.93169 -1.09836 2.96660 0.49864 -2.73109 -1.81957 1.23389 2.59929 -0.63043 -2.83086 1.33459 -0.76131 -0.64696 -2.76470 1.42258 1.19198 -0.92576 -3.02166 -3.10198 -1.08704 1.13867 1.01984 3.03479 -1.02269 -0.92494 1.09001 -2.96747 -0.49441 2.78853 1.74934 -1.25090 -2.67436 0.60858 0.07473 3.06867 -2.97725 0.01669 -3.05691 0.07386 -0.02728 3.10349 3.05850 -0.08495 0.03152 -3.11193 0.00743 -3.13616 -3.12353 0.01607 -0.01609 3.12798 3.12734 -0.01177 0.00886 -3.13737 -3.13073 0.00623 -0.00459 -3.14155 3.13450 -0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000021 0.005381 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.796896e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 6 7 10 11 6 8 12 13 9 10 8 9 11 19 20 21 22 11 23 24 25 14 15 16 26 17 27 18 28 18 29 30 1.8692 1.8594 1.7783 1.777 1.6112 1.5969 1.5575 1.542 1.5591 1.5364 1.5609 1.5487 1.5326 1.1001 1.1032 1.0991 1.1002 1.3614 1.1043 1.1043 1.1029 1.4207 1.419 1.4121 1.096 1.4126 1.0934 1.413 1.0958 1.4125 1.0958 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 6 6 6 8 8 12 1 1 1 5 5 9 2 2 2 8 8 9 5 5 5 7 7 19 6 6 6 7 7 21 3 3 6 4 4 7 5 5 5 23 23 24 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 13 12 13 13 5 9 10 9 10 10 8 9 11 9 11 11 7 19 20 19 20 20 7 21 22 21 22 22 6 11 11 7 10 10 23 24 25 24 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 99.3289 110.9593 115.666 110.4671 113.113 107.2157 116.3303 112.3867 114.7622 102.25 109.3581 99.8275 113.625 115.5762 115.3308 102.0727 108.2633 100.4036 103.8666 112.9192 110.923 110.4641 109.5983 108.9659 91.8891 112.3952 113.8249 113.4044 113.3302 110.8568 126.0485 127.3511 106.3795 124.7087 128.0815 106.6338 112.4517 109.3777 110.4925 108.0757 108.3751 107.9366 119.7923 121.9977 117.8864 121.2682 120.2266 118.5024 120.9693 120.058 118.9726 120.1951 119.6682 120.1366 120.518 119.409 120.0729 119.1397 120.4185 120.4413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 8 8 8 13 13 13 6 6 8 8 12 12 1 1 1 5 5 5 10 10 10 1 1 5 5 9 9 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 11 2 2 8 8 9 9 3 3 6 6 5 5 15 15 5 5 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 1 9 10 1 9 10 1 9 10 7 19 20 7 19 20 7 19 20 23 24 25 23 24 25 23 24 25 14 15 14 15 14 15 7 21 22 7 21 22 7 21 22 3 11 3 11 3 11 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 4 10 4 10 4 10 4 7 4 7 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 160.4808 37.6408 -67.5127 44.2245 -78.6155 176.2309 -78.1672 158.9928 53.8392 -0.4692 119.2241 -118.1316 116.1614 -124.1453 -1.501 -123.6545 -3.9613 118.683 53.6536 173.7343 -67.5828 -55.5089 64.5718 -176.7453 -179.171 -59.0904 59.5925 -150.398 36.2746 -36.7799 149.8927 85.2434 -88.084 175.4381 59.1141 -67.9643 -59.0898 -175.4137 57.5078 53.359 -62.965 169.9566 28.6108 -156.4807 -104.216 70.6924 148.9799 -36.1117 -162.2125 76.4377 -43.635 -37.0838 -158.4336 81.4937 68.2857 -53.0641 -173.1368 -177.7256 -62.2802 65.2496 58.4466 173.8921 -58.5782 -52.9669 62.4786 -169.9917 -28.3357 159.7763 100.2078 -71.6803 -153.2622 34.8498 4.2566 175.7821 -170.5646 0.961 -175.1488 4.238 -1.5499 177.8369 175.2414 -4.8762 1.7924 -178.3253 0.4204 -179.6852 -178.9768 0.9177 -0.9158 179.2175 179.2006 -0.6662 0.5051 -179.7579 -179.3889 0.3482 -0.261 -179.998 179.6049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.9617999999998 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,13,11,10,5,7,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30ClClClClCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s6s7;s3s6;s4s7s10;s5;s5;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414731 0.000000 3.345917 5.437707 0.000000 5.450027 3.323159 3.419858 0.000000 2.875602 4.078565 3.846154 4.463543 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74382 1.22404 0.97466 1.00936 1.08432 0.93094 1.80288 1.79734 1.78863 0.22709 0.22739 0.22819 0.92722 0.85894 0.74722 0.94330 0.80897 0.63470 0.74381 1.22404 0.97457 1.00946 1.08581 0.92316 1.78966 1.79770 1.80162 0.22813 0.22746 0.22718 0.76038 0.86261 0.91199 0.65029 0.82749 0.90863 0.74382 1.22403 0.97478 1.00875 1.09603 0.91346 1.80000 1.78566 1.80304 0.22706 0.22802 0.22662 0.89366 0.71398 0.93530 0.87079 0.57089 0.90092 0.74382 1.22403 0.97471 1.00889 1.09721 0.90549 1.80100 1.80266 1.78505 0.22706 0.22665 0.22804 0.90592 0.93040 0.70661 0.88875 0.90048 0.55224 1.17442 0.81381 0.72030 0.58618 0.86293 0.82173 0.86791 -0.06384 -0.05334 -0.05061 1.17442 0.81371 0.70841 0.80015 0.89921 0.85819 0.80035 0.14581 0.08994 0.05269 1.17434 0.81381 0.71273 0.72883 0.82892 0.86955 0.89127 0.05291 0.04875 0.10107 1.17430 0.81404 0.72081 0.67504 0.84188 0.89468 0.92353 0.05194 0.18914 0.19715 1.17434 0.81393 0.72847 0.62027 0.86830 0.91259 0.87230 0.14171 0.27352 0.10534 1.17429 0.81384 0.73821 0.57287 0.87862 0.82823 0.90921 0.13093 -0.04644 0.01864 1.17427 0.81387 0.73583 0.61078 0.89219 0.90385 0.82623 0.15706 0.03371 -0.04240 1.17423 0.81416 0.72540 0.71974 0.93430 0.90832 0.87901 0.24263 0.22961 0.16613 1.17435 0.81377 0.75417 0.40828 0.87666 0.89847 0.83288 -0.07593 -0.14372 0.00228 1.17431 0.81397 0.75043 0.53713 0.90440 0.90749 0.83606 0.09717 0.22619 0.16553 1.17431 0.81394 0.75161 0.53919 0.90095 0.89841 0.85006 0.07301 0.17343 0.25062 1.17437 0.81407 0.75429 0.52153 0.89440 0.89592 0.83603 0.06042 0.09344 0.21343 1.17438 0.81407 0.75552 0.51892 0.89741 0.90033 0.82743 0.07376 0.16112 0.12624 1.17438 0.81412 0.75539 0.52196 0.91034 0.88438 0.83192 0.16482 0.03816 0.15193 0.51773 0.23142 0.51550 0.22060 0.51170 0.17973 0.51718 0.22053 0.51768 0.25248 0.51295 0.24831 0.51251 0.23485 0.52298 0.23387 0.52104 0.20192 0.52095 0.24720 0.52074 0.24479 0.52047 0.24500 -1.4922 -1.7352 -0.8399 2.4378 -132.0806 -130.2580 -134.0609 -0.4577 -5.8606 0.0004 0.0526 1.8752 -1.9277 -0.4577 -5.8606 0.0004 -180.3283 -62.5175 -12.8454 -61.0818 -0.0793 -1.7615 -50.3036 -26.9128 -4.6357 12.0985 -3790.8057 -1660.9537 -1695.2292 21.0745 -246.0435 28.8053 16.6294 -119.8766 24.8522 -918.3278 -912.7942 -558.0788 -11.3908 -52.2326 20.9119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.9617999999998 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,13,11,10,5,7,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30ClClClClCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s6s7;s3s6;s4s7s10;s5;s5;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.686435 0.000000 3.462960 5.653549 0.000000 5.661158 3.433900 3.537877 0.000000 2.959963 4.191053 3.894449 4.506343 0.000000 1.869223 4.029554 2.956122 4.068515 1.611154 0.000000 4.013532 1.859363 4.072334 2.933918 2.486238 2.233482 0.000000 4.189456 2.867003 4.519870 3.781649 1.596950 2.445448 1.560879 0.000000 2.853902 2.888230 4.041055 4.050151 2.468331 1.559124 1.548671 2.417828 0.000000 2.874065 4.003284 1.778343 2.827577 2.568527 1.536389 2.323060 2.915147 2.368348 0.000000 3.994990 2.871306 2.820187 1.776988 2.954230 2.322388 1.532575 2.506882 2.367355 1.361373 0.000000 3.227052 5.006445 5.213397 5.986134 1.557453 2.610871 3.564220 2.591386 3.131655 3.948783 4.371879 0.000000 3.666581 5.346814 3.788440 4.831837 1.542005 2.669403 3.650671 2.619413 3.875332 3.070830 3.622625 2.495003 0.000000 5.072108 5.740627 4.851257 5.239404 2.563824 3.926812 4.317255 3.006808 4.896702 4.159337 4.374638 3.281316 1.420717 0.000000 3.465352 6.447181 3.410319 5.444410 2.590439 3.112862 4.642236 3.898057 4.595702 3.350168 4.286250 3.336335 1.419031 2.432688 0.000000 6.034405 7.049925 5.458002 6.113894 3.871871 5.103587 5.635992 4.394662 6.216142 5.165237 5.478098 4.491212 2.468777 1.412051 2.817937 0.000000 4.760593 7.634651 4.221520 6.285834 3.887586 4.503987 5.886281 5.045128 5.979652 4.533886 5.403600 4.531709 2.464118 2.811018 1.412558 2.436278 0.000000 5.913658 7.905561 5.192389 6.592678 4.398959 5.344943 6.314640 5.255514 6.681864 5.326500 5.925729 5.016825 2.860129 2.448928 2.452970 1.412955 1.412544 0.000000 4.992284 3.221833 4.655269 3.500428 2.264652 3.217967 2.201617 1.100061 3.377709 3.269968 2.694802 3.379342 2.662943 2.595624 3.980159 3.863657 4.900654 4.863365 0.000000 4.758132 2.929265 5.573132 4.680447 2.241748 3.194682 2.192810 1.103153 2.827025 3.920142 3.466305 2.571685 3.349065 3.548164 4.680594 4.939481 5.806535 5.923248 1.793291 0.000000 3.074330 3.166883 4.090444 4.146865 3.475950 2.223631 2.226775 3.428218 1.099064 2.635129 2.645952 4.137496 4.782452 5.869466 5.322749 7.140562 6.695642 7.503200 4.298289 3.853059 0.000000 3.173099 3.191029 5.028423 5.022340 2.700060 2.242134 2.226751 2.661317 1.100214 3.382159 3.377117 2.790221 4.231631 5.173823 5.042901 6.539633 6.435433 7.087228 3.741754 2.641600 1.810924 0.000000 3.373790 4.679696 5.713526 6.227400 2.226841 2.831217 3.491908 2.826672 2.812433 4.276937 4.559749 1.104304 3.485594 4.264605 4.328566 5.537585 5.587402 6.108741 3.800949 2.528444 3.746885 2.118956 0.000000 4.297377 5.400257 5.992991 6.477717 2.187808 3.565932 4.140608 2.854269 4.013770 4.748736 5.015015 1.104320 2.709964 3.002824 3.708577 4.138457 4.677119 4.865258 3.404805 2.595320 5.073627 3.619951 1.787672 0.000000 2.876713 5.955359 5.252958 6.636774 2.201075 2.914663 4.393877 3.556953 3.726279 4.278566 4.982800 1.102898 2.730596 3.679240 3.097985 4.669008 4.226144 4.905788 4.289498 3.663181 4.597486 3.439084 1.789902 1.784959 0.000000 5.607364 5.262326 5.507474 5.231812 2.767689 4.247267 4.117375 2.662740 4.895104 4.537782 4.449551 3.365214 2.188046 1.096037 3.434153 2.161541 3.906662 3.430917 2.102766 2.962996 5.920573 5.060468 4.185099 2.881932 4.024846 0.000000 2.625638 6.559887 2.996610 5.585631 2.808728 2.785999 4.702360 4.250425 4.337825 3.109857 4.285515 3.461694 2.182534 3.430939 1.093398 3.911085 2.164974 3.434596 4.546064 5.042352 4.905505 4.816138 4.301917 4.097846 3.028330 4.350739 0.000000 7.081128 7.552612 6.416206 6.683310 4.736493 6.053081 6.320173 5.012018 7.046347 6.079195 6.227907 5.279828 3.455402 2.174038 3.913665 1.095799 3.433083 2.179890 4.335382 5.435240 7.999911 7.326439 6.282276 4.756090 5.544918 2.477542 5.006817 0.000000 5.062674 8.505722 4.450770 6.960139 4.760024 5.135125 6.714431 6.005941 6.671685 5.101767 6.109720 5.342814 3.449824 3.906749 2.171679 3.432722 1.095786 2.178826 5.915968 6.794427 7.281606 7.160785 6.362075 5.577455 4.872575 5.002413 2.480291 4.344357 0.000000 6.895364 8.932627 6.006245 7.445776 5.494322 6.411127 7.372555 6.316641 7.766361 6.318677 6.915972 6.064872 3.955666 3.443679 3.446809 2.182704 2.182577 1.095556 5.858119 6.969072 8.568021 8.181953 7.163636 5.855949 5.898490 4.334424 4.337921 2.517817 2.516716 0.000000 0.3786311 0.2323307 0.2279719 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= 225 225 225 226 226 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 53060 LenC2= 9760 LenP2D= 30532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 224 225 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2379.49647455024 -2379.57491952586 -0.078444975623 -2379.74301011685 -0.168090590985 -2379.75548284830 -0.012472731447 -2379.78220454065 -0.026721692354 -2379.78288477103 -0.000680230384 -2379.78303638033 -0.000151609294 -2379.78304726016 -0.000010879832 -2379.78334869844 -0.000301438279 -2379.78334798399 0.000000714451 -2379.78334931552 -0.000001331529 -2379.78334960776 -0.000000292246 -2379.78334966685 -0.000000059087 -2379.78334966867 -0.000000001819 -2379.78334966874 -0.000000000065 -2379.78334966878 -0.000000000043 -2379.78334966881 -0.000000000028 -2379.78334967 17 2.373161590593e+03 -9.498767090315e+03 2.809463406569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 498073600 MDV= 106822510 LenX= 106822510 LenY= 106766373 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.87064789e-01 -6.82666152e-01 -3.30456168e-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 17 17 17 17 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 -0.012773009 0.025497458 -0.035638241 0.037340323 -0.025064243 0.018512432 -0.018443162 0.040928871 0.009110314 0.011063387 0.008279697 0.043950371 -0.003080499 -0.014127134 0.004663040 0.013575087 -0.023441652 0.019445882 -0.020977209 0.009023283 -0.021601283 -0.003858238 0.000932395 0.000947100 0.007608479 -0.005415461 -0.012601958 -0.004049159 -0.013100891 -0.012735966 0.001143171 -0.009451257 -0.012920854 0.001585033 0.001165287 -0.004809814 0.036633038 0.004196734 -0.006512143 -0.008139070 -0.010570626 0.005504097 -0.010010055 0.009938046 -0.004372331 -0.005569955 -0.006733873 0.005488161 -0.006285784 0.007144944 -0.002113966 -0.012518233 0.003280355 0.006357371 -0.005778573 0.000198251 0.002750350 0.003038650 -0.002818553 -0.002196915 -0.001885470 0.002875435 0.001784541 -0.002256471 -0.004834773 -0.003257057 0.006975953 -0.001163151 -0.003285894 -0.002793343 -0.003003671 0.004121506 -0.002860978 0.004194877 -0.002256975 0.006329279 -0.004035231 0.000813876 0.007640098 0.003398098 -0.004929247 -0.002651381 -0.004246117 0.004329463 -0.002971241 0.005545792 -0.001536651 -0.006030666 0.001407112 0.002990791 0.043950371 0.012763847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2379.80889604891 -2379.80891325828 -0.000017209373 -2379.80891268128 0.000000576996 -2379.80891343503 -0.000000753746 -2379.80891345356 -0.000000018526 -2379.80891345984 -0.000000006283 -2379.80891346021 -0.000000000375 -2379.80891346023 -0.000000000015 -2379.80891346020 0.000000000032 -2379.80891346 9 2.371830503306e+03 -9.421505666286e+03 2.771608950875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 498073600 MDV= 106822510 LenX= 106822510 LenY= 106766373 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729604 -100.728253 -100.709497 -100.705901 -10.008341 -10.004819 -9.989001 -9.987891 -9.959243 -9.938414 -9.929295 -9.925584 -9.912524 -9.912208 -9.910910 -9.910376 -9.907543 -9.903833 -9.208360 -9.207070 -9.188468 -9.184822 -7.034538 -7.033283 -7.020424 -7.019460 -7.018991 -7.018276 -7.014190 -7.010654 -7.000491 -7.000380 -6.996776 -6.996689 -0.883348 -0.812378 -0.806892 -0.785745 -0.778955 -0.756480 -0.733173 -0.682083 -0.679165 -0.658915 -0.657620 -0.619276 -0.563040 -0.555786 -0.536158 -0.516224 -0.486705 -0.478723 -0.469076 -0.449178 -0.427174 -0.418804 -0.409936 -0.402499 -0.395763 -0.390267 -0.380101 -0.378154 -0.365932 -0.362560 -0.355631 -0.345252 -0.340411 -0.328903 -0.325157 -0.318086 -0.309754 -0.305944 -0.301256 -0.285587 -0.284937 -0.277002 -0.271915 -0.268929 -0.259657 -0.231648 -0.226275 -0.225723 -0.076783 -0.062616 -0.045374 -0.042866 -0.013229 -0.010502 -0.001259 0.067133 0.076205 0.081294 0.085976 0.092848 0.098595 0.110185 0.112084 0.124331 0.127170 0.135471 0.137596 0.150827 0.154301 0.157721 0.168818 0.179072 0.188913 0.197534 0.205197 0.215870 0.221875 0.233035 0.236491 0.245271 0.257956 0.269025 0.274499 0.284855 0.287326 0.295773 0.304886 0.312836 0.322820 0.331130 0.341259 0.344287 0.353493 0.359653 0.372428 0.379179 0.379720 0.386777 0.394658 0.401350 0.408863 0.411176 0.419178 0.430828 0.436799 0.446209 0.454083 0.462480 0.481367 0.488285 0.495458 0.504542 0.513958 0.527685 0.534310 0.551323 0.561722 0.572724 0.591234 0.603497 0.617413 0.631636 0.645261 0.649432 0.657852 0.676979 0.685428 0.697370 0.703483 0.722583 0.726678 0.746240 0.754579 0.766319 0.776058 0.798992 0.822947 0.845620 0.865068 0.873057 0.907547 0.920785 0.932772 0.954968 0.966784 0.976252 0.981995 1.008648 1.025908 1.037867 1.050041 1.075132 1.111174 1.126543 1.131956 1.155056 1.171449 1.182663 1.219745 1.227150 1.264688 1.303511 1.321854 1.324460 1.367645 1.390433 1.443044 1.522073 5.830381 5.861716 5.868656 5.871658 5.892773 5.896793 5.904861 5.917940 5.923140 5.930415 5.936079 5.961519 8.721377 8.840276 8.925670 8.946835 22.313773 22.391879 22.528697 22.539177 22.554617 22.582161 22.604467 22.631795 22.650835 22.660657 22.680030 22.698702 22.718915 22.781325 217.608285 217.754028 217.846720 217.880760 137.016824 137.016791 137.016829 137.016858 15.959182 15.958919 15.954574 15.955115 15.959605 15.954626 15.955813 15.954598 15.954847 15.954998 15.955831 15.955744 15.954035 15.955577 21.398599 21.398536 21.398262 21.398302 20.478787 20.478669 20.497906 20.498873 20.497973 20.498588 20.479405 20.479251 20.497173 20.497405 20.497493 20.497576 1.528944 2.385563 2.576347 1.779589 2.703107 2.749616 1.650511 1.766865 1.693224 1.840246 1.787053 1.774568 1.572282 1.446187 1.563406 1.593114 1.090173 1.793136 1.829693 1.258904 1.178761 1.542585 1.318288 1.601178 1.703460 1.353299 1.310201 1.218458 1.439483 1.882605 1.405626 1.448749 1.454478 1.461628 1.205158 1.375263 1.652102 2.124104 1.516642 2.318462 2.386264 2.297072 2.300009 2.369117 2.319349 1.246058 1.452725 1.708036 2.640815 1.854094 1.479923 1.409354 2.719582 2.743031 2.932654 1.356499 1.408592 1.452695 1.428760 1.544232 1.436395 1.275009 1.269441 1.372365 1.206290 1.261988 1.276506 1.327183 1.330858 1.443706 1.465346 1.438228 1.253639 1.320458 1.134168 1.507399 1.355330 1.196500 1.470120 1.525445 1.388415 1.797626 1.519252 1.370386 1.711980 1.552678 1.739033 1.777002 1.510200 1.963122 1.749898 2.019139 1.937135 1.897978 1.696395 1.769802 1.759415 2.061012 2.015980 2.133914 2.004522 2.016235 2.022680 2.167446 2.429177 2.250141 2.076668 2.148725 2.103910 2.143524 2.077669 2.176311 2.414358 2.056098 2.440049 2.306512 2.205043 2.496695 2.405536 2.519650 2.838954 2.569223 2.514387 2.317622 2.707767 2.419608 2.919144 2.943645 2.746003 3.007636 3.024984 3.140373 2.892074 2.901453 2.892325 2.798515 2.806205 2.860469 2.894829 3.005730 2.913783 3.097979 2.950881 3.037251 3.051081 3.180533 3.179666 3.262182 3.023986 3.183302 3.134806 3.201791 2.665029 2.688303 3.195524 3.171009 2.896336 2.700573 3.097793 3.232162 3.199711 3.322682 2.855446 3.358814 3.202412 2.873253 3.611944 2.990428 16.524813 16.516230 16.525284 16.581222 16.543881 16.522232 16.541708 16.554769 16.560306 16.514069 16.528045 16.508546 34.811184 34.905192 34.938629 34.975721 57.408086 57.400860 57.412764 57.416584 57.406591 57.418643 57.391774 57.389285 57.385343 57.393355 57.396578 57.396988 57.398376 57.382890 561.818999 561.993699 562.089413 562.123769 2.371830503306D+03 PT2715.800S Mon Jan 8 10:09:11 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl Cl 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 0.041004 0.046004 0.083182 0.090980 0.320511 -0.342876 -0.222173 -0.482506 -0.510763 -0.018403 -0.105385 -0.793533 0.458786 -0.412685 -0.425531 -0.257903 -0.249170 -0.247411 0.250843 0.263905 0.308575 0.262287 0.229836 0.238743 0.252645 0.243144 0.277040 0.231848 0.234478 0.234527 0.00000 -10.00482 -9.98900 -9.98789 -9.95924 -9.93841 -9.92929 -9.92558 -9.91252 -9.91221 -9.91091 -9.91038 -9.90754 -9.90383 -9.20836 -9.20707 -9.18847 -9.18482 -7.03454 -7.03328 -7.02042 -7.01946 -7.01899 -7.01828 -7.01419 -7.01065 -7.00049 -7.00038 -6.99678 -6.99669 -0.88335 -0.81238 -0.80689 -0.78574 -0.77896 -0.75648 -0.73317 -0.68208 -0.67917 -0.65891 -0.65762 -0.61928 -0.56304 -0.55579 -0.53616 -0.51622 -0.48671 -0.47872 -0.46908 -0.44918 -0.42717 -0.41880 -0.40994 -0.40250 -0.39576 -0.39027 -0.38010 -0.37815 -0.36593 -0.36256 -0.35563 -0.34525 -0.34041 -0.32890 -0.32516 -0.31809 -0.30975 -0.30594 -0.30126 -0.28559 -0.28494 -0.27700 -0.27192 -0.26893 -0.25966 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5.83038 5.86172 5.86866 5.87166 5.89277 5.89679 5.90486 5.91794 5.92314 5.93041 5.93608 5.96152 8.72138 8.84028 8.92567 8.94684 22.31377 22.39188 22.52870 22.53918 22.55462 22.58216 22.60447 22.63180 22.65083 22.66066 22.68003 22.69870 22.71891 22.78133 217.60829 217.75403 217.84672 217.88076 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74384 1.22401 0.97489 1.00984 1.08809 0.92433 1.80205 1.79676 1.78852 0.22746 0.22784 0.22868 0.91295 0.84647 0.73972 0.95150 0.83753 0.68272 0.74384 1.22401 0.97482 1.00999 1.08898 0.92160 1.78948 1.79720 1.80069 0.22860 0.22789 0.22760 0.75205 0.85143 0.89579 0.69769 0.85373 0.92050 0.74385 1.22399 0.97520 1.00884 1.09941 0.91572 1.79887 1.78556 1.80271 0.22739 0.22845 0.22691 0.87614 0.70682 0.92771 0.86800 0.62308 0.91619 0.74385 1.22399 0.97513 1.00900 1.10000 0.91088 1.80186 1.80280 1.78250 0.22725 0.22692 0.22865 0.91353 0.92852 0.66831 0.92223 0.92451 0.56272 1.17445 0.81382 0.72078 0.59547 0.85850 0.81766 0.86457 -0.04597 -0.04123 -0.03233 1.17461 0.81367 0.71217 0.81712 0.88465 0.83192 0.76112 0.12715 0.07259 0.07524 1.17453 0.81379 0.71461 0.75914 0.79378 0.84389 0.86687 0.07544 0.03275 0.07493 1.17432 0.81406 0.72143 0.68076 0.83408 0.89318 0.92283 0.05678 0.18309 0.21081 1.17435 0.81398 0.73057 0.63810 0.86578 0.91518 0.86370 0.13592 0.28068 0.10129 1.17444 0.81388 0.73684 0.62832 0.84760 0.80230 0.89249 0.11467 -0.02005 -0.00225 1.17444 0.81390 0.73546 0.66527 0.87538 0.87985 0.78802 0.14842 0.02334 -0.04531 1.17426 0.81419 0.72478 0.72667 0.92884 0.90609 0.87109 0.22896 0.22611 0.15995 1.17440 0.81383 0.75200 0.44233 0.86799 0.89017 0.82147 -0.08773 -0.14625 0.02613 1.17437 0.81401 0.74972 0.55709 0.89754 0.89633 0.82409 0.09056 0.21656 0.17993 1.17437 0.81398 0.75183 0.55906 0.89349 0.89231 0.83226 0.07371 0.17122 0.24338 1.17441 0.81411 0.75382 0.53544 0.89017 0.89224 0.82297 0.05845 0.09008 0.21544 1.17441 0.81411 0.75509 0.53254 0.89258 0.89744 0.81475 0.06832 0.15070 0.14159 1.17442 0.81416 0.75517 0.54029 0.90752 0.87840 0.81751 0.15874 0.03612 0.16194 0.51403 0.22933 0.51214 0.22402 0.51022 0.18308 0.51279 0.22989 0.51350 0.26649 0.50976 0.25426 0.50853 0.23912 0.51878 0.25004 0.51491 0.21768 0.51621 0.25719 0.51605 0.25475 0.51570 0.25340 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 Cl Cl Cl Cl 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 -0.007203 -0.005879 0.045156 0.047349 0.274274 -0.270241 -0.149730 -0.491347 -0.519548 0.011757 -0.058751 -0.760926 0.445657 -0.400194 -0.405611 -0.247121 -0.241532 -0.244256 0.256640 0.263835 0.306701 0.257322 0.220017 0.235981 0.252353 0.231185 0.267409 0.226600 0.229198 0.230904 0.00000 -6.56632706e-01 -7.73813266e-01 -3.87107192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6690 -1.9668 -0.9839 2.7608 -132.8659 -130.9832 -135.2013 -0.5118 -7.0000 0.5253 0.1509 2.0336 -2.1845 -0.5118 -7.0000 0.5253 -188.9458 -64.0836 -14.8648 -62.5432 0.4945 -4.7439 -48.9254 -28.6316 -5.5086 12.8387 -3906.9360 -1715.4349 -1783.6069 64.3016 -278.0328 60.7358 24.4741 -131.9363 35.7907 -948.0827 -949.9611 -582.9590 -10.2834 -59.3799 30.8297 0 -2379.8089135 5.817E-9 3.504E-5 0.1121933,1.5119229,-1.6241162,-0.3805023,-5.2043174,0.3905659 C01 [X(C14H12Cl4)] -0.6566327 -0.7738133 -0.3871072 @ -0.000034007 0.000054045 -0.000040180 0.000073434 -0.000034165 0.000026257 0.000032577 0.000002609 0.000020841 -0.000007659 -0.000015448 -0.000048388 -0.000012400 0.000050224 -0.000101947 0.000008210 -0.000124291 0.000037892 -0.000077042 -0.000015836 -0.000055562 0.000056254 -0.000036516 0.000073487 0.000028797 0.000055823 0.000003277 -0.000041353 0.000067636 -0.000014230 0.000083317 -0.000004942 0.000067598 -0.000018163 -0.000002002 0.000011740 0.000021018 0.000046267 -0.000059852 -0.000077787 -0.000022578 0.000039645 -0.000024614 0.000005903 0.000020000 0.000022553 -0.000030918 0.000015536 -0.000008949 -0.000002283 0.000021306 0.000001977 0.000004315 -0.000006718 0.000001268 0.000009322 -0.000032178 0.000007255 -0.000003942 -0.000017510 0.000001753 0.000005617 0.000021539 -0.000003128 0.000009465 0.000023759 -0.000008971 0.000011481 -0.000005873 -0.000007258 0.000004084 -0.000005912 -0.000002365 0.000004463 -0.000003024 0.000006591 -0.000008555 -0.000014825 -0.000007444 -0.000009044 0.000003023 -0.000007625 -0.000011695 -0.000002369 -0.000002249 -0.000000715 0.000006364 -0.000003989 -0.000008325 0.000016307 309.9617999999998 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,13,11,10,5,7,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30ClClClClCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s6s7;s3s6;s4s7s10;s5;s5;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227064 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.9617999999998 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,13,11,10,5,7,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30ClClClClCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s6s7;s3s6;s4s7s10;s5;s5;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24293.inp" -scrdir="/scratch/" chk=000227064-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 000227064 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 35 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 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| 0.000239 0.000076 0.013090 0.004128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.222065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1898.2572743711 236 528 236 82 82 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 30 30 30 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 0 309.9617999999998 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,13,11,10,5,7,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30ClClClClCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s6s7;s3s6;s4s7s10;s5;s5;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.686434 0.000000 3.462960 5.653549 0.000000 5.661158 3.433900 3.537877 0.000000 2.959962 4.191053 3.894449 4.506343 0.000000 1.869222 4.029555 2.956122 4.068516 1.611153 0.000000 4.013532 1.859363 4.072334 2.933918 2.486237 2.233482 0.000000 4.189455 2.867003 4.519870 3.781648 1.596950 2.445448 1.560878 0.000000 2.853902 2.888230 4.041056 4.050152 2.468331 1.559125 1.548672 2.417828 0.000000 2.874065 4.003285 1.778342 2.827577 2.568527 1.536390 2.323061 2.915147 2.368349 0.000000 3.994991 2.871305 2.820188 1.776988 2.954230 2.322388 1.532575 2.506882 2.367356 1.361374 0.000000 3.227052 5.006445 5.213397 5.986134 1.557453 2.610871 3.564220 2.591386 3.131655 3.948783 4.371879 0.000000 3.666581 5.346814 3.788440 4.831837 1.542005 2.669403 3.650671 2.619414 3.875333 3.070830 3.622626 2.495003 0.000000 5.072108 5.740627 4.851257 5.239404 2.563824 3.926812 4.317254 3.006809 4.896702 4.159337 4.374638 3.281316 1.420716 0.000000 3.465352 6.447182 3.410319 5.444410 2.590439 3.112862 4.642236 3.898057 4.595702 3.350168 4.286251 3.336335 1.419031 2.432688 0.000000 6.034405 7.049925 5.458002 6.113894 3.871871 5.103587 5.635992 4.394662 6.216142 5.165236 5.478098 4.491212 2.468777 1.412051 2.817937 0.000000 4.760593 7.634651 4.221520 6.285834 3.887586 4.503987 5.886281 5.045129 5.979652 4.533886 5.403601 4.531709 2.464118 2.811018 1.412558 2.436279 0.000000 5.913658 7.905561 5.192388 6.592678 4.398959 5.344943 6.314640 5.255515 6.681865 5.326500 5.925730 5.016825 2.860129 2.448928 2.452970 1.412954 1.412545 0.000000 4.992283 3.221833 4.655269 3.500427 2.264652 3.217967 2.201617 1.100062 3.377709 3.269968 2.694801 3.379341 2.662943 2.595624 3.980159 3.863657 4.900655 4.863365 0.000000 4.758131 2.929265 5.573132 4.680447 2.241748 3.194682 2.192810 1.103153 2.827025 3.920142 3.466304 2.571684 3.349065 3.548164 4.680594 4.939481 5.806536 5.923248 1.793291 0.000000 3.074330 3.166883 4.090445 4.146866 3.475949 2.223631 2.226775 3.428218 1.099063 2.635130 2.645952 4.137496 4.782452 5.869466 5.322749 7.140562 6.695642 7.503201 4.298289 3.853059 0.000000 3.173099 3.191029 5.028423 5.022341 2.700059 2.242134 2.226751 2.661316 1.100214 3.382159 3.377117 2.790220 4.231631 5.173823 5.042901 6.539633 6.435433 7.087228 3.741753 2.641599 1.810924 0.000000 3.373789 4.679697 5.713526 6.227401 2.226842 2.831218 3.491909 2.826673 2.812433 4.276938 4.559749 1.104304 3.485594 4.264605 4.328567 5.537585 5.587402 6.108742 3.800950 2.528444 3.746885 2.118956 0.000000 4.297377 5.400257 5.992991 6.477717 2.187809 3.565932 4.140608 2.854270 4.013770 4.748736 5.015016 1.104320 2.709964 3.002824 3.708578 4.138457 4.677120 4.865258 3.404805 2.595320 5.073627 3.619950 1.787672 0.000000 2.876712 5.955359 5.252958 6.636774 2.201075 2.914662 4.393877 3.556953 3.726279 4.278567 4.982800 1.102898 2.730597 3.679240 3.097986 4.669008 4.226145 4.905788 4.289498 3.663181 4.597485 3.439083 1.789901 1.784959 0.000000 5.607363 5.262326 5.507473 5.231812 2.767689 4.247267 4.117375 2.662741 4.895104 4.537782 4.449551 3.365214 2.188046 1.096036 3.434153 2.161541 3.906662 3.430917 2.102766 2.962997 5.920573 5.060468 4.185100 2.881933 4.024846 0.000000 2.625637 6.559887 2.996609 5.585630 2.808728 2.785999 4.702360 4.250426 4.337825 3.109857 4.285516 3.461694 2.182534 3.430940 1.093398 3.911085 2.164974 3.434597 4.546064 5.042352 4.905505 4.816138 4.301917 4.097846 3.028331 4.350739 0.000000 7.081128 7.552613 6.416206 6.683310 4.736493 6.053081 6.320173 5.012019 7.046348 6.079195 6.227907 5.279828 3.455402 2.174038 3.913665 1.095799 3.433084 2.179890 4.335382 5.435240 7.999911 7.326439 6.282277 4.756091 5.544918 2.477542 5.006817 0.000000 5.062674 8.505722 4.450770 6.960138 4.760023 5.135125 6.714430 6.005940 6.671684 5.101766 6.109720 5.342814 3.449824 3.906749 2.171678 3.432721 1.095785 2.178826 5.915967 6.794426 7.281605 7.160784 6.362074 5.577455 4.872575 5.002412 2.480291 4.344356 0.000000 6.895364 8.932627 6.006245 7.445776 5.494322 6.411126 7.372555 6.316642 7.766362 6.318677 6.915972 6.064871 3.955666 3.443679 3.446809 2.182704 2.182577 1.095556 5.858119 6.969072 8.568021 8.181952 7.163636 5.855949 5.898490 4.334423 4.337921 2.517817 2.516716 0.000000 C14H12Cl4 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 0 309.9617999999998 AuxInfo=1/0/N:12,18,16,17,14,15,8,9,13,11,10,5,7,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30ClClClClCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s5;s2;s5s7;s6s7;s3s6;s4s7s10;s5;s5;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3786311 0.2323307 0.2279719 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= 11026 NPrTT= 53060 LenC2= 9760 LenP2D= 30532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2379.54846035802 -2379.61488191342 -0.066421555399 -2379.75854224465 -0.143660331227 -2379.77016527313 -0.011623028476 -2379.80781511755 -0.037649844428 -2379.80855515223 -0.000740034674 -2379.80875379909 -0.000198646865 -2379.80877624053 -0.000022441434 -2379.80877790759 -0.000001667066 -2379.80895545623 -0.000177548637 -2379.80895596629 -0.000000510062 -2379.80895578918 0.000000177106 -2379.80895602753 -0.000000238346 -2379.80895603704 -0.000000009506 -2379.80895603722 -0.000000000180 -2379.80895603737 -0.000000000154 -2379.80895603737 -0.000000000003 -2379.80895604 17 2.371830389495e+03 -9.421505746516e+03 2.771609126613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727589. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 3.03D+02 6.14D+00. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 6.71D+01 2.07D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 4.56D-01 1.11D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 4.70D-04 1.87D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 74 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 9.69D-08 2.47D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 1.05D-11 2.30D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 2.66D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.741 -9.090 171.582 -22.936 4.855 152.914 347.148 -45.018 344.957 -66.833 30.196 269.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2434.100S Mon Jan 8 10:21:12 2018 -100.72961 -100.72825 -100.70948 -100.70589 -10.00834 -10.00482 -9.98900 -9.98789 -9.95925 -9.93841 -9.92930 -9.92559 -9.91252 -9.91221 -9.91091 -9.91038 -9.90755 -9.90384 -9.20837 -9.20707 -9.18845 -9.18481 -7.03455 -7.03328 -7.02043 -7.01947 -7.01899 -7.01828 -7.01418 -7.01065 -7.00048 -7.00037 -6.99677 -6.99668 -0.88335 -0.81238 -0.80689 -0.78574 -0.77895 -0.75647 -0.73317 -0.68209 -0.67917 -0.65891 -0.65762 -0.61927 -0.56304 -0.55578 -0.53616 -0.51622 -0.48670 -0.47872 -0.46908 -0.44918 -0.42718 -0.41880 -0.40994 -0.40250 -0.39576 -0.39027 -0.38010 -0.37816 -0.36593 -0.36256 -0.35563 -0.34525 -0.34041 -0.32890 -0.32516 -0.31808 -0.30975 -0.30595 -0.30126 -0.28559 -0.28494 -0.27700 -0.27191 -0.26893 -0.25965 -0.23165 -0.22628 -0.22572 -0.07678 -0.06261 -0.04537 -0.04287 -0.01323 -0.01050 -0.00126 0.06712 0.07621 0.08128 0.08598 0.09284 0.09859 0.11019 0.11207 0.12432 0.12716 0.13547 0.13759 0.15082 0.15430 0.15772 0.16881 0.17907 0.18890 0.19754 0.20520 0.21585 0.22186 0.23301 0.23645 0.24526 0.25792 0.26902 0.27450 0.28486 0.28730 0.29577 0.30486 0.31284 0.32278 0.33113 0.34126 0.34426 0.35349 0.35963 0.37243 0.37917 0.37971 0.38676 0.39463 0.40134 0.40888 0.41118 0.41917 0.43083 0.43679 0.44621 0.45408 0.46248 0.48135 0.48828 0.49547 0.50453 0.51397 0.52766 0.53430 0.55128 0.56173 0.57273 0.59125 0.60348 0.61742 0.63161 0.64527 0.64938 0.65783 0.67697 0.68542 0.69734 0.70344 0.72256 0.72671 0.74623 0.75459 0.76630 0.77606 0.79898 0.82293 0.84559 0.86504 0.87306 0.90754 0.92078 0.93277 0.95496 0.96679 0.97625 0.98197 1.00865 1.02590 1.03787 1.05003 1.07511 1.11116 1.12655 1.13192 1.15500 1.17144 1.18266 1.21973 1.22715 1.26467 1.30348 1.32184 1.32444 1.36761 1.39042 1.44306 1.52208 5.83036 5.86171 5.86865 5.87164 5.89275 5.89680 5.90483 5.91795 5.92315 5.93043 5.93605 5.96151 8.72138 8.84027 8.92567 8.94684 22.31377 22.39188 22.52869 22.53917 22.55461 22.58216 22.60446 22.63179 22.65083 22.66065 22.68003 22.69870 22.71891 22.78132 217.60829 217.75403 217.84672 217.88077 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 Cl Cl Cl Cl 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 -0.007224 -0.005781 0.045165 0.047430 0.273966 -0.270087 -0.149784 -0.491375 -0.519695 0.011889 -0.058950 -0.760742 0.445619 -0.400287 -0.405505 -0.247112 -0.241583 -0.244205 0.256659 0.263883 0.306721 0.257383 0.220026 0.235965 0.252325 0.231184 0.267401 0.226594 0.229223 0.230895 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 Cl Cl Cl Cl C C C C C C C C C C C C C C -0.007224 -0.005781 0.045165 0.047430 0.273966 -0.270087 -0.149784 0.029167 0.044408 0.011889 -0.058950 -0.052426 0.445619 -0.169102 -0.138104 -0.020518 -0.012359 -0.013311 0.00000 -6.19716152e-01 -1.58263631e-01 -8.78121823e-01 2.02741414e+02 -9.09032002e+00 1.71581991e+02 -2.29363835e+01 4.85545276e+00 1.52913731e+02 -12.0488 -0.0014 -0.0013 0.0016 2.8367 6.9935 36.7875 52.3917 90.3213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7048 52.3391 90.3126 93.8394 134.0938 149.8704 152.9335 160.5955 168.2371 185.2286 220.1557 224.8014 265.6673 289.5144 297.3500 326.5895 345.6144 388.5369 403.6768 406.6963 439.9955 496.2941 510.1834 548.4717 560.2971 602.8599 609.9082 617.6500 659.9825 708.5374 743.5604 770.4976 802.6998 849.3784 858.1189 860.8177 886.9605 925.3315 927.5309 948.1580 980.4162 990.7872 998.4553 1014.3621 1028.6317 1046.6098 1055.8903 1075.6919 1082.6277 1096.5683 1105.7141 1113.3489 1149.8905 1174.5395 1178.6006 1202.8566 1230.0706 1245.6956 1265.9339 1280.1297 1327.8270 1374.6260 1388.1628 1433.8696 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