Gaussian 09 GINC-KIMIK2069 CBGUSER 000141237 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.3768999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3/rA:32S3SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s2s5;s3s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2262.inp" -scrdir="/scratch/" chk=000141237.chk nprocshared=4 mem=3GB #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 000141237 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 9 10 5 6 7 9 8 10 11 13 12 14 21 22 15 23 16 24 17 25 18 26 19 27 20 28 19 29 20 30 31 32 2.0399 2.04 1.7928 1.7493 1.7494 1.4697 1.4698 1.4595 1.3474 1.4596 1.3475 1.3949 1.3948 1.3996 1.3996 1.0844 1.0833 1.3949 1.0875 1.3949 1.0871 1.395 1.0874 1.3949 1.0863 1.3948 1.086 1.3947 1.0861 1.395 1.0861 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 5 4 4 7 4 4 8 5 5 11 6 6 12 2 2 5 3 3 6 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 4 9 10 5 6 6 7 9 9 8 10 10 11 13 13 12 14 14 5 21 21 6 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 104.5523 91.004 90.9908 94.8912 94.8806 115.7627 115.7557 125.1683 125.7724 110.4802 123.6715 125.7551 110.4715 123.7041 119.9993 120.0065 119.9941 120.3336 120.3483 119.3181 119.9705 117.9614 122.0635 119.9645 116.7867 123.2476 120.0095 120.9493 119.0409 120.3449 121.8179 117.8271 120.0035 120.8766 119.1199 120.343 121.2377 118.2353 119.9965 120.0016 120.0019 120.0002 120.0283 119.9712 119.9939 120.0091 119.9969 119.9952 120.0055 119.9903 120.0025 120.0032 119.9943 119.9986 120.0115 119.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 2 2 3 3 1 1 1 1 1 1 6 6 1 1 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 3 3 4 4 4 4 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 10 10 5 6 5 6 5 21 6 22 7 9 7 9 8 10 8 10 11 13 11 13 2 21 2 21 12 14 12 14 3 22 3 22 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 27 19 27 20 28 20 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 32 112.6333 21.3488 -112.7083 -21.4136 -27.9501 132.6011 -132.5249 28.0263 -15.6422 165.1232 15.7007 -163.9094 -160.8002 22.2861 40.7213 -136.1925 160.6105 -22.3358 -40.9097 136.144 -86.524 93.4455 90.0015 -90.029 -1.3976 177.8047 -178.3889 0.8135 146.6847 -33.3502 -29.997 149.9681 1.3824 -179.0338 178.5084 -1.9078 179.9788 -0.236 0.0093 179.7945 -179.9736 -0.066 -0.0042 179.9035 179.9705 -1.2122 0.005 178.8224 -179.964 -4.9809 0.0015 174.9845 -0.0134 -179.9494 -179.8028 0.2612 -0.0112 179.7668 -178.8749 0.9031 0.0032 179.9128 -179.9061 0.0035 -0.0018 178.9082 -175.1332 3.7768 0.0125 -179.9208 179.9484 0.0152 0.0109 -179.8322 -179.7672 0.3897 -0.0073 179.9259 -179.9169 0.0163 -0.0044 179.8387 -178.9146 0.9286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 12246 NPrTT= 60484 LenC2= 10889 LenP2D= 34609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.95D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00686 0.01245 0.01409 0.01696 0.01763 0.01891 0.01940 0.02038 0.02097 0.02115 0.02135 0.02141 0.02153 0.02154 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02179 0.02191 0.02216 0.02238 0.02284 0.02544 0.04328 0.07686 0.15781 0.15971 0.15991 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16010 0.16106 0.18791 0.21955 0.22000 0.22004 0.22042 0.22302 0.23148 0.23432 0.23892 0.24685 0.24889 0.25103 0.25161 0.25694 0.28495 0.29995 0.30208 0.32067 0.35115 0.35142 0.35159 0.35243 0.35263 0.35268 0.35272 0.35275 0.35276 0.35280 0.35372 0.35539 0.35678 0.36829 0.37180 0.42042 0.42121 0.42182 0.42507 0.45874 0.46097 0.46363 0.46455 0.46485 0.46501 0.46534 0.47035 0.50566 0.53954 0.69524 RFO step: Lambda=-1.32151899D-07. 1 2 0.00081238 0.00000091 0.00000574 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 4.78758 4.79207 3.46785 3.29444 3.29374 2.73309 2.73259 2.83728 2.65037 2.83720 2.65068 2.68271 2.68291 2.68288 2.68270 2.06941 2.06951 2.66640 2.07021 2.66747 2.07230 2.66747 2.07220 2.66640 2.07026 2.67276 2.07053 2.67187 2.07062 2.67182 2.07060 2.67276 2.07053 2.07044 2.07040 3.12745 1.56408 1.56365 1.53405 1.53335 2.04276 2.04330 2.19712 2.15945 2.09480 2.02348 2.15976 2.09510 2.02283 2.10167 2.10367 2.07234 2.10386 2.10168 2.07213 2.17190 2.02867 2.08147 2.17268 2.02878 2.08056 2.10371 2.08503 2.09428 2.10733 2.08360 2.09213 2.10733 2.08353 2.09220 2.10394 2.08501 2.09408 2.10036 2.08828 2.09451 2.09666 2.09006 2.09646 2.09646 2.09034 2.09638 2.10035 2.08818 2.09462 2.08614 2.09827 2.09877 2.08593 2.09879 2.09846 -0.31448 -0.11557 0.08510 -0.11381 0.16856 -2.97264 -2.97583 0.16616 0.06210 -3.02735 0.06103 -3.02820 2.84755 -0.17737 -0.29448 2.96378 2.84932 -0.17507 -0.29183 2.96696 -0.91210 2.34356 2.11719 -0.91034 0.04713 3.13511 -2.98660 0.10138 2.34241 -0.91341 -0.91195 2.11541 0.04668 3.13447 -2.98661 0.10117 -3.03878 0.08312 -0.00924 3.11267 3.03602 -0.12270 0.00660 3.13107 3.03637 -0.12235 0.00710 3.13157 -3.03910 0.08355 -0.00968 3.11297 0.00660 3.13887 -3.11520 0.01707 -0.00147 3.13543 -3.12586 0.01104 -0.00130 3.13535 -3.12568 0.01096 0.00668 3.13910 -3.11588 0.01654 -0.00115 3.13926 -3.13338 0.00703 -0.00169 3.14143 -3.13858 0.00455 -0.00149 3.14129 -3.13812 0.00466 -0.00089 3.13917 -3.13328 0.00678 0.00009 -0.00007 -0.00008 0.00003 0.00005 -0.00001 0.00002 0.00003 0.00000 0.00005 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00007 -0.00001 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00001 -0.00012 -0.00003 -0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00006 -0.00006 -0.00002 0.00001 0.00007 0.00007 -0.00014 -0.00005 -0.00007 0.00010 -0.00003 -0.00005 0.00006 -0.00002 0.00007 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00503 -0.00013 -0.00541 -0.00026 0.00026 0.00026 0.00031 0.00031 0.00000 0.00002 0.00021 0.00032 -0.00051 -0.00033 -0.00051 -0.00033 -0.00036 -0.00026 -0.00036 -0.00026 0.00030 0.00026 0.00012 0.00008 0.00019 0.00016 0.00036 0.00033 0.00007 0.00016 -0.00003 0.00006 -0.00005 -0.00015 0.00005 -0.00006 0.00002 -0.00001 0.00007 0.00004 -0.00002 -0.00009 -0.00006 -0.00014 0.00008 0.00004 0.00000 -0.00004 -0.00007 -0.00007 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00008 0.00008 -0.00001 0.00001 -0.00001 0.00000 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0.00007 -0.00005 -0.00006 0.00014 -0.00009 -0.00005 0.00004 0.00002 0.00003 -0.00019 0.00014 -0.00030 -0.00011 0.00041 0.00004 -0.00010 0.00007 -0.00003 -0.00002 0.00005 0.00007 -0.00003 -0.00003 0.00001 -0.00011 0.00010 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00008 0.00006 -0.00002 0.00001 0.00000 -0.00007 0.00002 0.00005 0.00000 0.00000 0.00000 0.01857 0.00055 -0.01817 -0.00015 -0.00027 -0.00019 -0.00003 0.00005 -0.00088 -0.00029 0.00026 0.00031 -0.00074 -0.00024 -0.00083 -0.00033 -0.00016 0.00010 -0.00007 0.00019 0.00062 0.00078 0.00013 0.00030 0.00091 0.00029 0.00137 0.00075 0.00079 0.00091 0.00055 0.00067 -0.00031 -0.00038 -0.00007 -0.00014 0.00019 0.00026 0.00004 0.00012 -0.00031 -0.00024 -0.00015 -0.00008 0.00009 0.00025 -0.00003 0.00013 0.00001 -0.00041 0.00013 -0.00030 0.00007 0.00009 0.00000 0.00001 0.00001 0.00003 -0.00015 -0.00013 0.00015 0.00019 0.00008 0.00012 -0.00020 -0.00018 0.00023 0.00025 -0.00007 -0.00017 -0.00009 -0.00018 -0.00008 -0.00004 -0.00010 -0.00006 -0.00004 0.00006 -0.00008 0.00001 0.00017 0.00013 0.00015 0.00011 4.78813 4.79191 3.46745 3.29450 3.29390 2.73315 2.73272 2.83726 2.65035 2.83733 2.65059 2.68281 2.68293 2.68290 2.68273 2.06944 2.06950 2.66639 2.07027 2.66749 2.07229 2.66743 2.07224 2.66641 2.07028 2.67281 2.07055 2.67188 2.07064 2.67187 2.07061 2.67280 2.07053 2.07043 2.07040 3.12740 1.56406 1.56358 1.53397 1.53351 2.04290 2.04343 2.19685 2.15945 2.09480 2.02344 2.15972 2.09517 2.02278 2.10161 2.10381 2.07224 2.10380 2.10172 2.07214 2.17193 2.02848 2.08160 2.17238 2.02867 2.08097 2.10375 2.08492 2.09435 2.10730 2.08358 2.09218 2.10739 2.08349 2.09217 2.10395 2.08490 2.09418 2.10040 2.08823 2.09452 2.09668 2.09004 2.09645 2.09648 2.09026 2.09643 2.10033 2.08820 2.09462 2.08607 2.09829 2.09882 2.08593 2.09879 2.09846 -0.29591 -0.11502 0.06692 -0.11396 0.16828 -2.97283 -2.97586 0.16621 0.06122 -3.02764 0.06129 -3.02789 2.84681 -0.17761 -0.29531 2.96346 2.84917 -0.17497 -0.29190 2.96715 -0.91148 2.34434 2.11732 -0.91004 0.04804 3.13540 -2.98523 0.10214 2.34320 -0.91250 -0.91140 2.11608 0.04637 3.13409 -2.98668 0.10104 -3.03859 0.08338 -0.00920 3.11278 3.03570 -0.12294 0.00645 3.13099 3.03646 -0.12210 0.00707 3.13170 -3.03908 0.08314 -0.00956 3.11267 0.00667 3.13896 -3.11520 0.01708 -0.00146 3.13545 -3.12601 0.01091 -0.00115 3.13554 -3.12561 0.01108 0.00648 3.13892 -3.11565 0.01679 -0.00122 3.13909 -3.13347 0.00684 -0.00177 3.14139 -3.13867 0.00449 -0.00153 3.14134 -3.13820 0.00467 -0.00072 3.13930 -3.13313 0.00689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.004319 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.392909e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 9 10 5 6 7 9 8 10 11 13 12 14 21 22 15 23 16 24 17 25 18 26 19 27 20 28 19 29 20 30 31 32 2.5335 2.5359 1.8351 1.7433 1.743 1.4463 1.446 1.5014 1.4025 1.5014 1.4027 1.4196 1.4197 1.4197 1.4196 1.0951 1.0951 1.411 1.0955 1.4116 1.0966 1.4116 1.0966 1.411 1.0955 1.4144 1.0957 1.4139 1.0957 1.4139 1.0957 1.4144 1.0957 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 3 1 1 1 1 5 4 4 7 4 4 8 5 5 11 6 6 12 2 2 5 3 3 6 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 4 9 10 5 6 6 7 9 9 8 10 10 11 13 13 12 14 14 5 21 21 6 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 179.1896 89.6153 89.5903 87.8945 87.8546 117.0418 117.0725 125.8857 123.7276 120.0232 115.9369 123.7452 120.0403 115.8995 120.4169 120.5312 118.7361 120.542 120.4172 118.7241 124.4407 116.2341 119.2592 124.4855 116.2405 119.2074 120.5337 119.4633 119.9934 120.7413 119.3815 119.87 120.741 119.3773 119.8744 120.547 119.4623 119.9819 120.342 119.6494 120.0064 120.1297 119.7516 120.1182 120.1181 119.7676 120.1136 120.3411 119.644 120.0128 119.5272 120.2222 120.2506 119.5149 120.252 120.233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 2 4 2 2 3 3 1 1 1 1 1 1 6 6 1 1 5 5 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 3 3 4 4 4 4 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 9 10 10 5 6 5 6 5 21 6 22 7 9 7 9 8 10 8 10 11 13 11 13 2 21 2 21 12 14 12 14 3 22 3 22 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 27 19 27 20 28 20 28 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 -18.0182 -6.6217 4.8758 -6.5208 9.6576 -170.3197 -170.5026 9.5202 3.5581 -173.4546 3.4968 -173.5032 163.1527 -10.1628 -16.8723 169.8122 163.2543 -10.0306 -16.7207 169.9944 -52.2595 134.2762 121.3058 -52.1585 2.7004 179.6288 -171.1196 5.8088 134.2101 -52.3348 -52.251 121.2041 2.6745 179.5916 -171.1203 5.7968 -174.1095 4.7625 -0.5292 178.3428 173.951 -7.0302 0.3784 179.3972 173.9712 -7.0099 0.4067 179.4256 -174.1274 4.7873 -0.5547 178.36 0.3783 179.8439 -178.4878 0.9779 -0.0844 179.6467 -179.0985 0.6325 -0.0743 179.6421 -179.0883 0.6281 0.3825 179.8569 -178.5266 0.9479 -0.0658 179.8664 -179.5296 0.4026 -0.097 179.9907 -179.8271 0.2606 -0.0854 179.9825 -179.8008 0.2671 -0.0512 179.8611 -179.5237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.3768999999998 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3/rA:32S3SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s2s5;s3s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.039864 0.000000 2.039990 3.227038 0.000000 1.792841 2.739249 2.739036 0.000000 2.768579 2.688934 3.955735 1.469747 0.000000 2.768518 3.956596 2.689026 1.469799 2.609400 0.000000 4.152594 4.078622 5.222381 2.607338 1.459502 3.276424 0.000000 4.152079 5.223918 4.079101 2.607305 3.277138 1.459640 3.298441 0.000000 2.798112 1.749258 4.108989 2.315497 1.347430 3.605212 2.475150 4.501850 0.000000 2.798058 4.109868 1.749376 2.315483 3.604917 1.347508 4.500595 2.475718 4.284825 0.000000 5.092011 4.897937 5.736662 3.435591 2.472147 3.651156 1.394853 3.329093 3.339134 4.796020 0.000000 5.240811 6.204046 4.693670 3.800338 4.410879 2.480492 4.331819 1.399584 5.541662 2.977077 3.946077 0.000000 4.862186 4.919125 6.218754 3.485918 2.472208 4.220803 1.394820 4.090651 3.339404 5.510986 2.415856 5.217190 0.000000 4.719235 5.774445 5.132473 3.103091 3.437478 2.480695 3.020100 1.399609 4.780297 3.681634 3.225378 2.415800 3.344558 0.000000 6.403960 6.237542 7.067218 4.707730 3.751688 4.796703 2.416106 4.140205 4.604193 5.988734 1.394893 4.564465 2.789785 3.708391 0.000000 6.524697 7.454286 6.080699 4.983015 5.400924 3.760765 4.986146 2.424298 6.604199 4.351819 4.402510 1.394909 5.669613 2.789676 4.602961 0.000000 6.222806 6.254267 7.463915 4.744599 3.751760 5.243354 2.416082 4.774070 4.604456 6.575301 2.789687 5.699300 1.394983 3.812415 2.416029 5.826622 0.000000 6.113622 7.100744 6.425472 4.474021 4.640085 3.760889 3.901030 2.424296 5.979703 4.861051 3.770160 2.789648 4.013864 1.394910 3.755738 2.415946 4.000205 0.000000 6.885295 6.816863 7.832282 5.245558 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74127 1.22695 0.98272 1.00163 1.09188 1.09385 1.79916 1.79421 1.80005 0.20902 0.20859 0.20959 0.72845 0.67809 0.72524 0.43097 0.42283 0.75950 0.74111 1.22724 0.97854 1.00701 1.08790 0.88311 1.79706 1.79728 1.80309 0.21037 0.21048 0.20977 0.69279 0.69078 0.76310 0.48285 0.54031 0.72471 0.74111 1.22723 0.97867 1.00675 1.08604 0.89395 1.79720 1.79470 1.80553 0.21036 0.21075 0.20950 0.69432 0.65867 0.79331 0.49755 0.45978 0.79834 1.17420 0.81396 0.70163 0.76121 0.74718 0.90653 0.96365 0.01049 0.15029 0.37652 1.17431 0.81385 0.75539 0.33208 0.92454 0.87231 0.82715 -0.31244 -0.05971 0.09860 1.17431 0.81383 0.75608 0.32150 0.92431 0.88308 0.81681 -0.24572 -0.15214 0.10444 1.17429 0.81378 0.75688 0.42786 0.90273 0.82325 0.91117 -0.15974 0.12914 -0.13536 1.17429 0.81377 0.75649 0.43032 0.90058 0.86308 0.87186 -0.09343 0.01399 -0.06533 1.17425 0.81404 0.73715 0.72470 0.82810 0.93754 0.89909 0.06974 0.27420 0.32337 1.17421 0.81401 0.72928 0.78828 0.83613 0.94839 0.88706 0.08644 0.24663 0.32035 1.17436 0.81393 0.75530 0.53655 0.92185 0.80301 0.90540 0.06944 0.22704 0.19119 1.17433 0.81397 0.75070 0.54404 0.93133 0.84611 0.86114 0.11328 0.18785 0.19873 1.17435 0.81395 0.75252 0.54436 0.92312 0.80476 0.90566 0.10240 0.20405 0.20843 1.17435 0.81386 0.75580 0.54204 0.92373 0.84729 0.86060 0.05438 0.21696 0.20859 1.17438 0.81410 0.75680 0.50670 0.92241 0.79570 0.90775 0.03672 0.17557 0.12238 1.17437 0.81409 0.75394 0.52006 0.92104 0.85114 0.85533 -0.00366 0.19873 0.16180 1.17438 0.81412 0.75604 0.50434 0.91822 0.80266 0.90573 0.01228 0.22369 0.11682 1.17437 0.81407 0.75547 0.51758 0.93046 0.84128 0.85625 0.06265 0.11894 0.15565 1.17438 0.81412 0.75597 0.52712 0.93785 0.79640 0.89014 0.14981 0.18513 0.01890 1.17438 0.81411 0.75531 0.52736 0.93916 0.84166 0.84420 0.14953 0.12429 0.08934 0.50676 0.18810 0.50887 0.19399 0.51861 0.22267 0.52056 0.23413 0.51909 0.22385 0.51936 0.19748 0.52034 0.24733 0.52086 0.24858 0.52054 0.24605 0.52040 0.24749 0.52063 0.24639 0.52088 0.24676 -2.3401 -0.0919 0.0281 2.3421 -133.1959 -135.3084 -134.8651 0.7247 -1.6942 6.6505 1.2606 -0.8519 -0.4086 0.7247 -1.6942 6.6505 -295.8199 17.0469 3.0051 -92.4861 -2.4245 -11.0285 -89.9808 -6.0222 14.9743 -7.9687 -5343.3838 -2839.1685 -597.8063 11.1525 -42.3154 -2.3562 80.3164 0.9455 9.6608 -1385.4890 -1004.0862 -558.7256 14.8395 23.6769 9.5241 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 0 300.3768999999998 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:32S1S1S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s3s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533476 0.000000 2.535854 5.069203 0.000000 1.835105 3.118283 3.119553 0.000000 2.805828 2.787816 4.544924 1.446287 0.000000 2.806065 4.542993 2.788186 1.446024 2.575757 0.000000 4.223295 4.123000 5.591149 2.599507 1.501422 3.148578 0.000000 4.223769 5.589376 4.122675 2.599454 3.148461 1.501383 3.059788 0.000000 3.022120 1.743344 5.288467 2.467519 1.402514 3.823806 2.462389 4.512488 0.000000 3.022843 5.286671 1.742973 2.467645 3.824367 1.402679 4.513206 2.461991 4.932058 0.000000 4.821021 5.097903 5.749780 3.206668 2.535329 3.382895 1.419631 3.176044 3.566987 4.576853 0.000000 5.320313 6.815330 4.760862 3.761453 4.279181 2.536953 3.884319 1.419720 5.680382 3.039465 3.486464 0.000000 5.320335 4.761119 6.816714 3.761784 2.536863 4.279267 1.419735 3.884386 3.039275 5.680716 2.443155 4.694386 0.000000 4.822418 5.747892 5.097224 3.207254 3.382864 2.535291 3.176159 1.419624 4.575755 3.565990 3.713520 2.442984 3.486629 0.000000 6.230861 6.357340 7.050535 4.584202 3.830733 4.602744 2.457966 4.051732 4.736406 5.759130 1.410999 4.012819 2.819233 4.409325 0.000000 6.626520 7.945250 6.090763 4.990293 5.299086 3.833877 4.631184 2.461072 6.672114 4.353884 4.223653 1.411562 5.100762 2.823708 4.334214 0.000000 6.626331 6.091232 7.946815 4.990581 3.833817 5.299452 2.461082 4.631643 4.353888 6.672838 2.823980 5.101189 1.411563 4.224212 2.443463 5.196699 0.000000 6.232218 7.048628 6.356590 4.584659 4.602481 3.830810 4.051492 2.458122 5.757830 4.735606 4.409058 2.819245 4.012550 1.410999 4.699640 2.443334 4.334394 0.000000 7.017841 6.786919 8.053153 5.329036 4.344042 5.438131 2.846730 4.706685 5.061418 6.710853 2.451044 4.803896 2.448347 4.639313 1.414366 4.837138 1.413864 4.669295 0.000000 7.018796 8.051492 6.786419 5.329238 5.437819 4.344282 4.706235 2.846987 6.709827 5.061171 4.638786 2.448514 4.803379 2.451029 4.669002 1.413894 4.836986 1.414362 4.771606 0.000000 4.107498 2.434393 6.366210 3.457818 2.160466 4.723822 2.626836 5.193697 1.095087 5.919552 3.743219 6.292666 2.765167 5.104090 4.669621 7.146609 3.929842 6.122643 4.751918 7.076276 0.000000 4.108438 6.364130 2.434173 3.457539 4.723746 2.160095 5.193648 2.625255 5.918988 1.095139 5.104764 2.764600 6.291973 3.740530 6.123557 3.928876 7.146371 4.667062 7.076654 4.750215 6.863428 0.000000 4.420385 5.089523 5.078383 2.991426 2.741477 3.063872 2.178395 3.180119 3.814542 4.028696 1.095507 3.351691 3.436346 4.082878 2.176352 4.333622 3.919289 4.917763 3.442562 5.030278 4.203499 4.564109 0.000000 5.339517 7.031614 4.485198 3.969651 4.630417 2.744924 4.335056 2.178497 6.012810 2.905709 3.678519 1.096613 5.343313 3.436808 4.237682 2.176447 5.745796 3.915792 5.266896 3.440974 6.680063 2.548296 3.227642 0.000000 5.339969 4.485085 7.032464 3.970052 2.744664 4.630138 2.178423 4.334744 2.904851 6.012470 3.436858 5.342954 1.096563 3.678286 3.915728 5.745057 2.176453 4.237039 3.440828 5.266079 2.547376 6.678521 4.342475 6.073010 0.000000 4.422406 5.076101 5.089029 2.992368 3.063694 2.741460 3.180045 2.178399 4.027026 3.813478 4.082737 3.436239 3.351556 1.095535 4.917765 3.919053 4.333796 2.176250 5.030409 3.442504 4.562424 4.200824 4.503877 4.342517 3.227112 0.000000 6.866184 7.178702 7.430794 5.285993 4.704939 5.155477 3.447059 4.608102 5.639655 6.147251 2.172787 4.255422 3.914883 5.156539 1.095676 4.506774 3.437891 5.362217 2.179661 5.065116 5.617155 6.400902 2.500720 4.259391 5.011391 5.790208 0.000000 7.494212 8.890342 6.756512 5.901484 6.228211 4.708469 5.487989 3.450114 7.610164 5.062998 4.864627 2.174438 5.972619 3.919418 4.773937 1.095726 5.902727 3.438691 5.329060 2.180478 8.064296 4.501092 4.882884 2.501479 6.696649 5.014759 4.704061 0.000000 7.494432 6.757143 8.891790 5.902004 4.708529 6.228593 3.450225 5.488437 5.062971 7.610719 3.919676 5.972966 2.174600 4.865206 3.438736 5.902621 1.095712 4.774085 2.180391 5.328789 4.501711 8.063714 5.014983 6.697284 2.501786 4.883133 4.346899 6.592997 0.000000 6.867716 7.428563 7.177703 5.286467 5.155008 4.704876 4.607704 3.447129 6.145486 5.638565 5.156192 3.914893 4.254948 2.172729 5.362119 3.437850 4.506770 1.095676 5.065292 2.179727 6.399236 5.614230 5.790102 5.011454 4.258518 2.500449 6.102594 4.347001 4.704056 0.000000 8.102873 7.846806 9.060344 6.406520 5.439256 6.438279 3.942357 5.602408 6.121083 7.670522 3.443818 5.519035 3.442192 5.499007 2.181937 5.334351 2.181789 5.309437 1.095629 5.226564 5.739533 7.954645 4.347306 5.957232 4.346866 5.955660 2.513809 5.660481 2.515564 5.628285 0.000000 8.103873 9.058709 7.846179 6.406727 6.437934 5.439475 5.601907 3.942593 7.669449 6.120779 5.498410 3.442305 5.518468 3.443860 5.309025 2.181813 5.334105 2.182031 5.226478 1.095607 7.954193 5.737763 5.955448 4.346921 5.956408 4.347302 5.627932 2.515689 5.660092 2.514079 5.482822 0.000000 0.3591344 0.2376702 0.1655068 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= 238 238 238 238 238 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 60484 LenC2= 10829 LenP2D= 34249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.54D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1847.27638640210 -1846.75002862415 0.526357777956 -1847.62630705788 -0.876278433734 -1847.70461965473 -0.078312596847 -1847.82458887487 -0.119969220139 -1847.83708730932 -0.012498434452 -1847.84205336014 -0.004966050820 -1847.84248133773 -0.000427977592 -1847.84264234981 -0.000161012077 -1847.84266071006 -0.000018360255 -1847.84266247350 -0.000001763434 -1847.84270458674 -0.000042113239 -1847.84270826417 -0.000003677436 -1847.84270724704 0.000001017134 -1847.84270833888 -0.000001091840 -1847.84270843876 -0.000000099883 -1847.84270844444 -0.000000005678 -1847.84270844573 -0.000000001289 -1847.84270844587 -0.000000000144 -1847.84270844588 -0.000000000013 -1847.84270844592 -0.000000000040 -1847.84270845 21 1.843485223022e+03 -8.136582728236e+03 2.554864945226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.20685521e-01 -3.61672054e-02 1.10494309e-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 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.037382290 -0.006943440 -0.085651393 0.062688263 -0.113367550 0.057065117 0.063945087 0.120104776 0.040105837 -0.066412207 -0.001259667 -0.030947854 0.030511563 0.027300062 -0.015977953 0.017089026 -0.027410958 -0.014149907 0.004567525 0.002096655 0.000983362 0.008684276 -0.005445422 -0.001420962 -0.022093239 -0.037037220 0.018072914 -0.014536411 0.039110557 0.014447950 -0.002259279 0.002207287 0.013488914 -0.001777356 0.008639115 0.010095975 0.000027461 -0.006697886 -0.011781567 -0.004879192 -0.001493149 -0.014195103 -0.005410686 0.001990560 0.008666235 -0.001264451 0.006940871 0.005563523 -0.004466318 -0.005342674 -0.008093700 -0.003621536 -0.002951839 -0.006678440 -0.013152420 -0.002295789 0.000668462 -0.014726084 0.002425106 0.000190846 0.004169231 -0.002531101 0.009255680 0.003316439 0.004255540 0.007292074 0.004605071 0.002718907 0.002262672 0.006566073 -0.000322961 0.002998236 0.005266666 -0.000135146 -0.003171503 0.005497306 -0.004159155 0.000026135 -0.003315099 0.001872158 0.005244589 -0.001896742 0.004757024 0.004166653 -0.002639958 -0.003636782 -0.005033783 -0.003615142 -0.003411535 -0.003989610 -0.006696675 -0.001565787 0.000252238 -0.006788904 0.001589445 0.000244360 0.120104776 0.025808202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1848.05373674605 -1848.05384450578 -0.000107759733 -1848.05384112508 0.000003380705 -1848.05384657158 -0.000005446505 -1848.05368480984 0.000161761747 -1848.05367525520 0.000009554641 -1848.05368446654 -0.000009211346 -1848.05368745024 -0.000002983698 -1848.05368780679 -0.000000356549 -1848.05368781872 -0.000000011935 -1848.05368782113 -0.000000002406 -1848.05368782122 -0.000000000090 -1848.05368782123 -0.000000000015 -1848.05368782 13 1.841285830635e+03 -7.984482237874e+03 2.480506101365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.140452 -88.099708 -88.099536 -9.978749 -9.953241 -9.953193 -9.943015 -9.942968 -9.930123 -9.930094 -9.913996 -9.913984 -9.913535 -9.913524 -9.913445 -9.913431 -9.913250 -9.913241 -9.913014 -9.913002 -7.737292 -7.700186 -7.700012 -5.759667 -5.756497 -5.748224 -5.721060 -5.720887 -5.716890 -5.716693 -5.713972 -5.713822 -0.817990 -0.790232 -0.780396 -0.760749 -0.712415 -0.701771 -0.696665 -0.682957 -0.680821 -0.654933 -0.636322 -0.574455 -0.557414 -0.553687 -0.546803 -0.542576 -0.526883 -0.487276 -0.477853 -0.449335 -0.431776 -0.429672 -0.416172 -0.408005 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0.590436 0.595327 0.604898 0.605176 0.611509 0.623341 0.623985 0.624965 0.627984 0.646670 0.652969 0.667072 0.677556 0.682287 0.699164 0.714096 0.718718 0.724555 0.741596 0.762557 0.766224 0.823128 0.825490 0.874794 0.878667 0.898699 0.900190 0.920795 0.924230 0.947080 0.947236 0.958794 0.963968 1.012912 1.030017 1.043119 1.067024 1.087328 1.105450 1.128616 1.138487 1.164541 1.167614 1.189362 1.220892 1.228397 1.252794 1.271738 1.283994 1.336565 1.383662 1.498138 1.520139 5.060817 5.083953 5.104221 5.111289 5.112329 5.143742 5.151938 5.187364 5.256867 7.317203 7.431860 7.480777 22.259636 22.404035 22.466813 22.522079 22.536655 22.566227 22.578912 22.592265 22.608414 22.649686 22.650059 22.668172 22.675670 22.709681 22.732157 22.767743 22.776443 191.532530 191.682641 191.747562 121.096216 121.096091 121.096092 15.954832 15.953623 15.953704 15.953948 15.954289 15.953625 15.954698 15.955267 15.955511 15.954058 15.954244 15.955426 15.956295 15.955197 15.955194 15.955655 15.955623 18.398478 18.393367 18.393365 17.460858 17.463969 17.476867 17.456166 17.456160 17.463441 17.463481 17.468728 17.468700 1.573808 1.527820 1.554372 1.686590 1.809985 2.023912 1.804203 1.598643 1.641117 1.962330 1.960328 1.880975 1.428669 1.593104 1.629850 1.672204 1.448845 1.204611 1.080744 1.409861 1.315520 1.443709 1.336381 1.384319 1.338450 1.363349 1.409723 1.261682 1.198161 1.555851 1.352863 1.481634 1.417701 1.480728 1.643678 1.053582 1.294127 1.434191 1.436832 1.769445 1.375690 1.585708 1.606856 1.238543 1.139805 1.208251 1.346699 2.133904 1.660394 1.842129 2.581475 1.510749 1.366631 1.514879 1.473737 1.553937 2.258817 1.792149 2.136007 2.242406 1.474987 1.313753 1.269081 1.499242 1.418784 1.067947 1.249974 1.276233 1.167094 1.173211 1.296831 1.419153 1.337595 1.302869 1.389646 1.049084 1.034993 1.434889 1.124690 0.900710 1.331239 1.081412 1.499556 1.250108 1.156261 1.406022 1.521201 1.362842 1.765098 1.540390 1.420714 1.424020 1.749646 1.703398 1.786845 1.800614 1.474414 1.529255 1.519683 2.236954 1.479587 1.595473 1.545995 1.728230 1.860031 1.793951 1.993205 1.829479 1.734817 2.065742 2.126213 1.664734 2.026386 2.060985 2.271742 2.166290 2.000266 2.338860 2.410343 2.241604 2.184510 1.920667 2.452326 2.420940 2.137955 2.140097 2.524880 2.734775 2.135690 2.632800 2.013685 2.380682 2.645187 2.008416 2.624111 2.310022 3.199492 2.324339 3.044588 2.584924 1.940857 2.668360 1.935577 2.052353 2.356829 2.751974 2.639534 2.470329 2.400368 2.577947 2.574995 2.400386 2.603978 2.377664 2.822417 2.766056 2.834554 2.883786 2.808721 2.878529 2.804349 2.843787 2.969646 2.936901 3.074570 3.058646 3.115764 3.076248 2.665240 3.007325 2.642848 2.975465 2.521804 2.610688 3.063728 2.884533 3.025193 2.635157 2.987439 2.835482 2.781394 2.772079 2.901142 2.959549 13.832722 13.845697 13.889881 13.838005 13.857080 13.903219 13.874046 13.887181 13.840153 29.667119 29.760257 29.796463 57.411165 57.407537 57.406462 57.406057 57.406590 57.406028 57.403485 57.406188 57.405864 57.396554 57.404940 57.398474 57.396162 57.390744 57.386998 57.381018 57.382552 495.089904 495.242809 495.344455 1.841285830635D+03 PT8218.100S 2017-07-14T22:42:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.096017 0.152510 0.136247 -0.605656 0.573923 0.603485 0.355989 0.334365 -0.782170 -0.830785 -0.398058 -0.421470 -0.433600 -0.397588 -0.212501 -0.246844 -0.228276 -0.226711 -0.249835 -0.259342 0.305142 0.297143 0.258721 0.245312 0.257061 0.283160 0.232331 0.230560 0.233407 0.232114 0.232986 0.232360 0.00000 -9.95319 -9.94302 -9.94297 -9.93012 -9.93009 -9.91400 -9.91398 -9.91353 -9.91352 -9.91344 -9.91343 -9.91325 -9.91324 -9.91301 -9.91300 -7.73729 -7.70019 -7.70001 -5.75967 -5.75650 -5.74822 -5.72106 -5.72089 -5.71689 -5.71669 -5.71397 -5.71382 -0.81799 -0.79023 -0.78040 -0.76075 -0.71242 -0.70177 -0.69666 -0.68296 -0.68082 -0.65493 -0.63632 -0.57445 -0.55741 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14045 -88.09971 -88.09954 -9.97875 -9.95324 -9.95319 -9.94302 -9.94297 -9.93012 -9.93009 -9.91400 -9.91398 -9.91353 -9.91352 -9.91344 -9.91343 -9.91325 -9.91324 -9.91301 -9.91300 -7.73729 -7.70019 -7.70001 -5.75967 -5.75650 -5.74822 -5.72106 -5.72089 -5.71689 -5.71669 -5.71397 -5.71382 -0.81799 -0.79023 -0.78040 -0.76075 -0.71242 -0.70177 -0.69666 -0.68296 -0.68082 -0.65493 -0.63632 -0.57445 -0.55741 -0.55369 -0.54680 -0.54258 -0.52688 -0.48728 -0.47785 -0.44933 -0.43178 -0.42967 -0.41617 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-0.08585 0.00850 0.04492 0.02638 0.02670 0.01083 0.04528 0.02537 -0.02582 -0.02091 0.00032 -0.00579 0.00269 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74131 1.22692 0.98327 1.00295 1.12629 0.96337 1.79332 1.78944 1.80449 0.21168 0.21416 0.21091 0.63042 0.55059 0.76130 0.41599 0.63722 0.85502 0.74112 1.22723 0.97919 1.00715 1.08929 0.91060 1.79261 1.79909 1.80168 0.21183 0.21168 0.21136 0.62362 0.69066 0.72533 0.35627 0.71536 0.81259 0.74112 1.22723 0.97919 1.00715 1.08928 0.91048 1.79267 1.79905 1.80167 0.21182 0.21168 0.21136 0.62433 0.69015 0.72515 0.35884 0.71241 0.81304 1.17451 0.81364 0.72989 0.89889 0.82012 0.93639 0.77402 -0.09320 0.20335 0.30334 1.17433 0.81388 0.75153 0.37118 0.90134 0.88072 0.82783 -0.32748 -0.18252 0.18362 1.17433 0.81388 0.75153 0.37132 0.90201 0.88041 0.82755 -0.32585 -0.18734 0.18595 1.17436 0.81383 0.75032 0.49243 0.87970 0.81492 0.90098 -0.13107 0.15286 -0.18351 1.17436 0.81383 0.75031 0.49249 0.87850 0.81628 0.90086 -0.12651 0.14780 -0.18268 1.17447 0.81391 0.74924 0.80665 0.88059 0.95521 0.74596 0.10416 0.26676 0.27638 1.17447 0.81391 0.74929 0.80668 0.88001 0.95642 0.74529 0.09822 0.27181 0.27745 1.17439 0.81393 0.75328 0.56296 0.91228 0.79941 0.89679 0.11334 0.22003 0.13818 1.17438 0.81401 0.75087 0.55968 0.90310 0.80247 0.90816 0.06676 0.21800 0.21677 1.17438 0.81401 0.75087 0.55967 0.90453 0.80032 0.90889 0.06220 0.22183 0.21758 1.17439 0.81393 0.75328 0.56295 0.90944 0.80236 0.89667 0.11184 0.21925 0.14039 1.17442 0.81413 0.75602 0.52208 0.89861 0.79216 0.91366 0.01361 0.18509 0.14730 1.17441 0.81414 0.75447 0.53344 0.90318 0.80040 0.90113 0.07191 0.21996 0.06066 1.17441 0.81414 0.75446 0.53346 0.90585 0.79752 0.90137 0.07353 0.22094 0.05814 1.17442 0.81413 0.75602 0.52207 0.89690 0.79451 0.91302 0.02022 0.17955 0.14620 1.17442 0.81416 0.75529 0.54097 0.91997 0.79176 0.88963 0.14691 0.19288 0.01476 1.17442 0.81416 0.75529 0.54100 0.91781 0.79454 0.88901 0.14926 0.19075 0.01459 0.50851 0.19910 0.50852 0.19919 0.51595 0.23674 0.51617 0.23589 0.51620 0.23586 0.51595 0.23679 0.51595 0.25726 0.51604 0.25786 0.51604 0.25783 0.51596 0.25725 0.51573 0.25539 0.51573 0.25537 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 S S S C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.081381 0.093357 0.093385 -0.560950 0.605572 0.606210 0.335166 0.334756 -0.773325 -0.773543 -0.384591 -0.414185 -0.414287 -0.384502 -0.217063 -0.233697 -0.233818 -0.217023 -0.240744 -0.240813 0.292390 0.292290 0.247303 0.247934 0.247942 0.247258 0.226786 0.226102 0.226135 0.226790 0.228884 0.228898 0.00000 -1.79029948e+00 2.16870197e-02 9.53367567e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5505 0.0551 0.0242 4.5509 -141.9773 -137.0613 -132.0256 0.0546 -0.0752 5.1137 -4.9559 -0.0399 4.9958 0.0546 -0.0752 5.1137 -320.2724 2.5825 -15.4239 -111.5332 0.5087 -5.6930 -102.8364 1.2956 -5.1271 -6.8062 -5252.4977 -3266.8434 -785.6984 9.1655 -3.2822 12.8518 25.2151 -1.2998 -64.8150 -1453.0690 -1011.2273 -686.6228 -54.4479 1.2322 3.4769 0 -1848.0536878 9.216E-9 4.214E-5 -3.6845868,-0.0296611,3.7142479,0.0406081,-0.0559361,3.801943 C01 [X(C17H12S3)] -1.7902995 0.021687 0.0095337 @ -0.000062545 0.000199133 -0.000071333 0.000031178 -0.000125074 0.000047925 0.000034277 -0.000106590 0.000038485 0.000081478 -0.000033994 0.000006272 0.000053537 0.000036057 -0.000017484 0.000124163 0.000020846 0.000058925 0.000011965 -0.000016807 -0.000019521 -0.000039453 0.000015929 -0.000044477 -0.000066158 0.000034179 0.000004601 -0.000175238 0.000010097 -0.000019311 -0.000036260 -0.000014708 0.000029728 0.000003283 0.000007085 0.000032489 -0.000036023 0.000006807 0.000012202 -0.000030919 -0.000037793 0.000006870 0.000016035 -0.000004526 -0.000003242 -0.000002406 -0.000003312 -0.000018012 0.000025521 0.000002758 -0.000012273 -0.000000060 -0.000000078 -0.000014397 -0.000039151 -0.000001575 0.000011653 -0.000011894 0.000005385 0.000002916 0.000017384 -0.000020408 -0.000010416 0.000033804 0.000017263 0.000001872 0.000022415 0.000019257 0.000004924 0.000006227 0.000006035 -0.000008936 0.000011399 -0.000001652 -0.000008601 0.000026643 0.000000162 -0.000002448 -0.000001174 0.000008991 0.000006883 -0.000005652 0.000004560 -0.000000162 0.000009562 -0.000011768 -0.000008743 0.000001419 -0.000004206 -0.000006931 0.000003645 -0.000003897 0.000003824 -0.000007001 -0.000008157 -0.000003284 300.3768999999998 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:32S1S1S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s3s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000141237 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H12S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.3768999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:32S1S1S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s3s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27335.inp" -scrdir="/scratch/" chk=000141237-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141237 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000207 0.000053 0.026711 0.010518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.862064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.6365907182 248 564 248 81 81 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 32 32 32 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 0 300.3768999999998 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:32S1S1S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s3s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533477 0.000000 2.535854 5.069204 0.000000 1.835106 3.118283 3.119554 0.000000 2.805827 2.787815 4.544924 1.446286 0.000000 2.806066 4.542993 2.788187 1.446024 2.575757 0.000000 4.223295 4.123000 5.591150 2.599506 1.501423 3.148578 0.000000 4.223769 5.589376 4.122675 2.599453 3.148460 1.501382 3.059788 0.000000 3.022120 1.743343 5.288467 2.467519 1.402514 3.823806 2.462389 4.512488 0.000000 3.022843 5.286671 1.742974 2.467645 3.824367 1.402679 4.513206 2.461990 4.932058 0.000000 4.821022 5.097903 5.749781 3.206668 2.535329 3.382895 1.419631 3.176044 3.566987 4.576853 0.000000 5.320313 6.815330 4.760863 3.761453 4.279182 2.536953 3.884320 1.419721 5.680382 3.039466 3.486464 0.000000 5.320336 4.761119 6.816715 3.761784 2.536864 4.279268 1.419735 3.884386 3.039276 5.680717 2.443155 4.694387 0.000000 4.822418 5.747892 5.097225 3.207253 3.382864 2.535291 3.176159 1.419624 4.575756 3.565990 3.713520 2.442984 3.486630 0.000000 6.230861 6.357340 7.050535 4.584202 3.830734 4.602743 2.457966 4.051732 4.736406 5.759130 1.410998 4.012819 2.819233 4.409325 0.000000 6.626520 7.945250 6.090763 4.990293 5.299087 3.833877 4.631185 2.461073 6.672114 4.353884 4.223653 1.411562 5.100763 2.823708 4.334215 0.000000 6.626331 6.091232 7.946815 4.990581 3.833818 5.299451 2.461082 4.631643 4.353888 6.672838 2.823979 5.101190 1.411562 4.224213 2.443463 5.196699 0.000000 6.232218 7.048628 6.356590 4.584659 4.602481 3.830810 4.051492 2.458122 5.757829 4.735606 4.409057 2.819244 4.012550 1.410998 4.699639 2.443334 4.334393 0.000000 7.017841 6.786920 8.053154 5.329036 4.344043 5.438131 2.846730 4.706685 5.061419 6.710853 2.451043 4.803896 2.448347 4.639313 1.414366 4.837138 1.413864 4.669294 0.000000 7.018797 8.051492 6.786420 5.329238 5.437819 4.344282 4.706236 2.846988 6.709827 5.061171 4.638786 2.448514 4.803380 2.451030 4.669002 1.413894 4.836986 1.414363 4.771606 0.000000 4.107498 2.434393 6.366210 3.457818 2.160466 4.723822 2.626836 5.193697 1.095087 5.919552 3.743220 6.292667 2.765167 5.104090 4.669621 7.146610 3.929842 6.122643 4.751918 7.076277 0.000000 4.108438 6.364130 2.434174 3.457539 4.723745 2.160095 5.193647 2.625254 5.918988 1.095139 5.104763 2.764599 6.291973 3.740529 6.123556 3.928876 7.146371 4.667062 7.076653 4.750214 6.863428 0.000000 4.420385 5.089523 5.078382 2.991425 2.741477 3.063872 2.178395 3.180118 3.814542 4.028695 1.095508 3.351691 3.436346 4.082878 2.176352 4.333622 3.919288 4.917762 3.442563 5.030278 4.203499 4.564108 0.000000 5.339516 7.031614 4.485198 3.969651 4.630417 2.744923 4.335056 2.178497 6.012810 2.905708 3.678519 1.096613 5.343313 3.436807 4.237682 2.176447 5.745796 3.915791 5.266896 3.440974 6.680063 2.548295 3.227641 0.000000 5.339970 4.485086 7.032464 3.970051 2.744664 4.630138 2.178423 4.334744 2.904851 6.012471 3.436857 5.342955 1.096563 3.678286 3.915728 5.745057 2.176453 4.237038 3.440828 5.266079 2.547377 6.678521 4.342475 6.073009 0.000000 4.422405 5.076101 5.089029 2.992367 3.063694 2.741460 3.180045 2.178400 4.027026 3.813478 4.082736 3.436240 3.351556 1.095535 4.917765 3.919054 4.333796 2.176251 5.030409 3.442505 4.562424 4.200824 4.503877 4.342516 3.227112 0.000000 6.866184 7.178702 7.430794 5.285993 4.704939 5.155477 3.447059 4.608103 5.639654 6.147251 2.172787 4.255422 3.914882 5.156539 1.095675 4.506774 3.437890 5.362217 2.179661 5.065116 5.617155 6.400901 2.500720 4.259392 5.011390 5.790208 0.000000 7.494212 8.890342 6.756512 5.901484 6.228211 4.708469 5.487989 3.450114 7.610164 5.062998 4.864626 2.174437 5.972619 3.919417 4.773936 1.095725 5.902727 3.438690 5.329059 2.180477 8.064296 4.501091 4.882884 2.501479 6.696648 5.014759 4.704061 0.000000 7.494433 6.757143 8.891791 5.902003 4.708530 6.228593 3.450225 5.488437 5.062971 7.610719 3.919676 5.972966 2.174600 4.865206 3.438737 5.902621 1.095713 4.774084 2.180391 5.328789 4.501712 8.063714 5.014983 6.697284 2.501786 4.883133 4.346899 6.592997 0.000000 6.867716 7.428562 7.177703 5.286466 5.155007 4.704875 4.607704 3.447129 6.145486 5.638565 5.156191 3.914893 4.254948 2.172728 5.362119 3.437850 4.506770 1.095675 5.065291 2.179727 6.399236 5.614230 5.790101 5.011453 4.258517 2.500449 6.102593 4.347001 4.704055 0.000000 8.102873 7.846805 9.060344 6.406519 5.439257 6.438279 3.942357 5.602408 6.121083 7.670522 3.443817 5.519035 3.442191 5.499006 2.181937 5.334351 2.181788 5.309436 1.095628 5.226564 5.739533 7.954643 4.347306 5.957232 4.346865 5.955660 2.513809 5.660480 2.515564 5.628284 0.000000 8.103873 9.058708 7.846180 6.406726 6.437934 5.439475 5.601907 3.942594 7.669449 6.120779 5.498409 3.442305 5.518468 3.443859 5.309025 2.181814 5.334105 2.182031 5.226477 1.095606 7.954193 5.737763 5.955448 4.346921 5.956407 4.347303 5.627932 2.515689 5.660091 2.514078 5.482821 0.000000 C17H12S3 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 0 300.3768999999998 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,7,8,5,6,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:32S1S1S1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s5;s3s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3591344 0.2376702 0.1655068 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= 12246 NPrTT= 60484 LenC2= 10829 LenP2D= 34249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.54D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 240 240 241 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1847.68959960150 -1847.14042863020 0.549170971299 -1847.92551583301 -0.785087202809 -1847.98198119242 -0.056465359417 -1848.03162458600 -0.049643393580 -1848.05055568995 -0.018931103946 -1848.05318979852 -0.002634108575 -1848.05374781339 -0.000558014872 -1848.05383614583 -0.000088332439 -1848.05388853908 -0.000052393241 -1848.05389594022 -0.000007401141 -1848.05369450850 0.000201431721 -1848.05369522919 -0.000000720692 -1848.05369496695 0.000000262240 -1848.05369559746 -0.000000630511 -1848.05369572870 -0.000000131238 -1848.05369579824 -0.000000069541 -1848.05369580003 -0.000000001798 -1848.05369580041 -0.000000000377 -1848.05369580046 -0.000000000045 -1848.05369580054 -0.000000000082 -1848.05369580 21 1.841285736465e+03 -7.984482011295e+03 2.480505988312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407810. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 2.92D+03 3.96D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 3.23D+03 1.33D+01. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 2.67D+01 6.39D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 1.56D-02 1.32D-02. 83 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 3.46D-06 1.86D-04. 21 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 4.57D-10 1.88D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.04D-13 3.02D-08. 1 vectors produced by pass 7 Test12= 1.37D-14 1.01D-09 XBig12= 4.36D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.530 -0.023 287.948 0.003 -41.325 153.088 688.848 -0.1121151 .725 0.066 -269.528 354.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3259.900S 2017-07-14T22:56:30.000+02:00 -88.14046 -88.09971 -88.09954 -9.97875 -9.95324 -9.95319 -9.94301 -9.94296 -9.93012 -9.93010 -9.91400 -9.91399 -9.91354 -9.91353 -9.91345 -9.91343 -9.91325 -9.91324 -9.91301 -9.91300 -7.73730 -7.70019 -7.70002 -5.75967 -5.75650 -5.74823 -5.72106 -5.72089 -5.71689 -5.71670 -5.71397 -5.71383 -0.81799 -0.79023 -0.78040 -0.76075 -0.71242 -0.70177 -0.69667 -0.68296 -0.68082 -0.65493 -0.63632 -0.57445 -0.55741 -0.55369 -0.54680 -0.54258 -0.52688 -0.48728 -0.47786 -0.44933 -0.43178 -0.42967 -0.41617 -0.40801 -0.40203 -0.39449 -0.38522 -0.38150 -0.37981 -0.36159 -0.35223 -0.35172 -0.34993 -0.33448 -0.32749 -0.31906 -0.31418 -0.30854 -0.30852 -0.30385 -0.29910 -0.25389 -0.24892 -0.24821 -0.23987 -0.22630 -0.21535 -0.21257 -0.19417 -0.12532 -0.11031 -0.06833 -0.05673 -0.04021 -0.03801 -0.03019 0.00124 0.02432 0.05519 0.05692 0.08276 0.09113 0.09432 0.09495 0.10865 0.12236 0.12661 0.12836 0.13228 0.13525 0.13680 0.14635 0.15688 0.15883 0.17962 0.18985 0.19018 0.19889 0.21516 0.21830 0.22955 0.23024 0.23161 0.24133 0.24778 0.25934 0.26379 0.26536 0.27576 0.28645 0.29547 0.30150 0.31481 0.32392 0.33056 0.33527 0.34123 0.34231 0.35448 0.35928 0.36113 0.37186 0.37353 0.37920 0.38111 0.38415 0.39050 0.39573 0.39829 0.40806 0.40823 0.41276 0.42712 0.43427 0.43690 0.44106 0.44741 0.45151 0.46036 0.46068 0.47198 0.47853 0.49556 0.50708 0.51280 0.52350 0.52442 0.53786 0.54011 0.55431 0.56562 0.59041 0.59533 0.60491 0.60517 0.61150 0.62335 0.62397 0.62496 0.62797 0.64668 0.65298 0.66708 0.67758 0.68230 0.69916 0.71410 0.71871 0.72458 0.74160 0.76257 0.76623 0.82314 0.82549 0.87480 0.87866 0.89871 0.90020 0.92080 0.92423 0.94707 0.94724 0.95880 0.96398 1.01294 1.02999 1.04311 1.06700 1.08731 1.10545 1.12863 1.13852 1.16455 1.16761 1.18938 1.22088 1.22839 1.25280 1.27173 1.28402 1.33657 1.38366 1.49813 1.52014 5.06082 5.08395 5.10422 5.11129 5.11233 5.14374 5.15194 5.18736 5.25686 7.31720 7.43186 7.48077 22.25964 22.40403 22.46681 22.52208 22.53665 22.56622 22.57891 22.59226 22.60842 22.64968 22.65006 22.66817 22.67567 22.70968 22.73216 22.76774 22.77644 191.53253 191.68264 191.74756 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 S S S C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.081381 0.093358 0.093379 -0.560890 0.605539 0.606129 0.335097 0.334792 -0.773282 -0.773507 -0.384577 -0.414148 -0.414188 -0.384534 -0.217066 -0.233728 -0.233853 -0.217002 -0.240728 -0.240819 0.292383 0.292288 0.247272 0.247930 0.247923 0.247224 0.226784 0.226123 0.226154 0.226779 0.228879 0.228906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S S C C C C C C C C C C C C C C C C C 0.081381 0.093358 0.093379 -0.560890 0.605539 0.606129 0.335097 0.334792 -0.480899 -0.481218 -0.137305 -0.166217 -0.166265 -0.137311 0.009718 -0.007605 -0.007699 0.009777 -0.011849 -0.011913 0.00000 1.79051863e+00 -1.98827935e-03 6.63379542e-04 3.19529517e+02 -2.32370899e-02 2.87947796e+02 2.65923683e-03 -4.13249169e+01 1.53088280e+02 -0.0006 0.0009 0.0016 2.4530 4.2749 11.8905 26.3699 52.4330 60.8081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3659 52.4145 60.8039 77.3194 87.5088 92.8071 122.0224 146.0672 201.2015 206.8897 244.3896 273.2704 286.6665 299.9707 315.6615 329.3694 360.7712 374.4774 403.8799 405.9444 415.2162 485.8747 522.9481 587.8893 612.5242 614.7092 619.9902 632.1728 632.4947 686.4544 701.3938 704.6141 759.3267 760.3331 792.3550 843.4036 846.6767 853.9361 858.2984 860.3167 875.1608 883.0760 921.3035 929.7144 973.7959 977.3142 988.8171 989.4696 993.9538 995.4410 1024.5914 1028.1272 1077.5360 1082.1439 1082.3280 1160.3473 1172.8650 1173.2903 1189.0242 1190.4281 1245.6174 1247.1523 1311.2958 1311.9874 1344.2356 1371.3074 1373.7385 1400.0583 1410.0680 1430.4008 1440.0010 1467.6561 1485.3735 1489.7905 1584.4793 1585.0400 1608.7222 1609.4464 3120.7952 3121.0650 3127.0817 3127.8066 3139.2771 3139.9920 3149.1689 3149.9813 3151.3751 3152.0036 3165.3294 3165.8567 7.2425 4.0794 5.4534 3.7068 5.8070 6.4699 9.3889 5.7882 7.9849 7.0803 9.3201 5.0430 4.9900 7.6156 6.3323 9.4102 11.4063 8.3992 2.8293 2.9269 7.3288 4.1539 3.5208 4.6726 8.1807 6.4897 5.4029 6.0648 7.4409 6.5662 1.7579 1.8565 1.9846 1.9128 5.6538 2.2172 1.2628 1.4369 1.4795 1.8798 3.4839 5.5354 1.4745 1.5304 1.3910 1.3877 5.9569 6.1565 1.3232 1.3124 2.6275 2.2024 2.4546 1.7008 1.5911 2.8991 1.0521 1.0523 1.1150 1.1140 1.4867 1.6544 1.4364 1.4048 2.5940 5.9468 7.0940 5.7880 3.7358 2.3581 2.6334 3.7966 2.5558 3.2152 6.0554 6.0861 6.1401 6.1274 1.0863 1.0862 1.0864 1.0869 1.0919 1.0921 1.0963 1.0962 1.0903 1.0902 1.1016 1.1017 0.0030 0.0066 0.0119 0.0131 0.0262 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