Gaussian 09 GINC-KIMIK2111 CBGUSER 000144733 EM64L-G09RevD.01 22-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 196.24769999999995 0 1 AuxInfo=1/0/N:10,12,11,13,7,3,4,9,8,5,6,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:29S1S1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s7;s7;s10;s11;s10;s12;s11;s10;s13;s11;s12;s13;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6405.inp" -scrdir="/scratch/" chk=000144733.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144733 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 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 11 12 12 12 13 13 13 8 9 5 7 8 14 6 7 9 15 9 10 12 8 11 13 16 17 18 20 23 19 22 25 21 26 28 24 27 29 1.669 1.669 1.5657 1.5397 1.5311 1.0919 1.5657 1.5397 1.531 1.092 1.5368 1.5375 1.53 1.5369 1.5299 1.5375 1.0941 1.0942 1.0943 1.0961 1.0957 1.0954 1.0929 1.0963 1.0963 1.0928 1.0955 1.0956 1.0961 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 9 9 10 4 4 4 8 8 11 3 3 3 4 4 16 1 1 3 2 2 4 5 5 5 18 18 20 6 6 6 19 19 22 5 5 5 21 21 26 6 6 6 24 24 27 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 14 8 14 14 7 9 15 9 15 15 9 10 12 10 12 12 8 11 13 11 13 13 4 16 17 16 17 17 3 6 6 4 5 5 18 20 23 20 23 23 19 22 25 22 25 25 21 26 28 26 28 28 24 27 29 27 29 29 102.9265 110.405 115.1518 97.356 114.5095 114.564 102.9326 110.4089 115.1486 97.3567 114.5024 114.5648 97.0964 110.61 113.3721 112.0411 114.2434 109.0894 97.0889 113.3626 110.6107 114.2458 112.0359 109.1054 94.8685 113.748 113.1439 113.1454 113.7424 107.9449 123.5037 126.0293 110.4355 123.5078 126.0271 110.4335 112.814 111.1545 110.7523 106.4194 107.914 107.5321 110.8517 112.7891 111.1135 108.1651 107.4756 106.1844 111.1124 112.7854 110.8466 106.1907 107.4778 108.1672 110.7473 111.1461 112.8153 107.5314 107.9276 106.4192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 7 7 14 14 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 7 7 15 15 3 3 10 10 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 10 10 10 4 4 11 11 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 10 12 9 10 12 9 10 12 4 16 17 4 16 17 4 16 17 1 6 1 6 1 6 8 11 13 8 11 13 8 11 13 3 16 17 3 16 17 3 16 17 2 5 2 5 2 5 2 4 2 4 2 4 18 20 23 18 20 23 18 20 23 21 26 28 21 26 28 21 26 28 1 3 1 3 1 3 19 22 25 19 22 25 19 22 25 24 27 29 24 27 29 24 27 29 36.7132 -80.0847 157.0161 -66.3213 176.8808 53.9816 162.0219 45.224 -77.6752 -58.9254 59.0089 -177.3405 54.0489 171.9832 -64.3662 175.3496 -66.7162 56.9344 -109.4398 72.4908 143.7811 -34.2883 22.5215 -155.548 36.7115 157.009 -80.0772 -66.3276 53.9699 176.8837 162.0137 -77.6888 45.225 -58.9292 -177.3514 59.0014 54.0508 -64.3713 171.9814 175.3496 56.9275 -66.7197 -109.4344 72.5007 143.7786 -34.2863 22.5266 -155.5383 -179.0342 -1.0293 -63.3702 114.6347 61.3296 -120.6655 63.2007 -177.3542 -57.8794 -43.936 75.5091 -165.0161 -171.4445 -51.9994 67.4754 175.2022 -65.6941 55.7609 -74.786 44.3177 165.7727 51.4679 170.5716 -67.9734 -179.0381 -1.0286 61.3403 -120.6503 -63.3788 114.6306 55.7581 -65.7006 175.2006 165.7558 44.2971 -74.8017 -67.9825 170.5588 51.46 -57.8961 -177.3613 63.1989 -165.0213 75.5134 -43.9264 67.4585 -52.0067 -171.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 33730 LenC2= 6674 LenP2D= 22295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.13D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00270 0.00273 0.00370 0.00608 0.00736 0.01557 0.01822 0.02152 0.02862 0.03915 0.04044 0.04181 0.04335 0.04621 0.05317 0.05330 0.05350 0.05390 0.05449 0.05455 0.05519 0.05627 0.05733 0.05735 0.05740 0.05908 0.06618 0.06772 0.06911 0.07596 0.09490 0.10219 0.10840 0.12292 0.12611 0.15250 0.15755 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16051 0.16086 0.16339 0.17627 0.21712 0.22639 0.24120 0.24721 0.24784 0.25014 0.26399 0.28260 0.28321 0.28487 0.28747 0.29391 0.29437 0.30172 0.34061 0.34100 0.34112 0.34122 0.34140 0.34167 0.34179 0.34189 0.34319 0.34332 0.34340 0.34487 0.34543 0.34586 0.34624 0.34796 0.39898 0.40509 RFO step: Lambda=-7.52822901D-07. 1 2 3 0.00153971 0.00000235 0.00000000 0.00000502 0.00000443 0.00000443 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 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 3.17390 3.17391 3.01705 2.95647 2.87131 2.07681 3.01701 2.95667 2.87123 2.07681 2.92562 2.94464 2.92709 2.92568 2.92711 2.94462 2.08162 2.08162 2.08462 2.08714 2.08828 2.08868 2.08294 2.08683 2.08683 2.08295 2.08869 2.08829 2.08713 2.08461 1.76145 1.89132 1.97204 1.75586 2.06598 1.99094 1.76170 1.89051 1.97217 1.75628 2.06591 1.99097 1.75501 1.92218 2.00355 1.92521 1.97041 1.88522 1.75487 2.00355 1.92225 1.97040 1.92530 1.88521 1.64584 1.97787 1.97965 1.97968 1.97800 1.89571 2.21334 2.19794 1.87179 2.21331 2.19791 1.87165 1.97029 1.90311 1.91340 1.88287 1.89361 1.89925 1.91950 1.96401 1.90822 1.87906 1.89942 1.89237 1.90825 1.96399 1.91947 1.89238 1.89943 1.87906 1.91338 1.90308 1.97030 1.89927 1.89362 1.88287 0.62922 -1.40196 2.74923 -1.20618 3.04582 0.91383 2.85305 0.82187 -1.31012 -0.97876 1.07748 -3.03366 0.96307 3.01931 -1.09183 -3.13949 -1.08325 1.08880 -1.92222 1.23505 2.52168 -0.60424 0.29086 -2.83505 0.62812 2.74804 -1.40313 -1.20761 0.91231 3.04433 2.85211 -1.31116 0.82086 -0.97858 -3.03334 1.07767 0.96259 -1.09217 3.01884 -3.13963 1.08879 -1.08338 -1.93104 1.23659 2.51264 -0.60291 0.28159 -2.83396 -3.13115 -0.01530 -1.10222 2.01363 1.00871 -2.15864 0.89804 2.99043 -1.21514 -1.02359 1.06880 -3.13677 3.09855 -1.09224 0.98537 -3.08486 -0.98101 1.11372 -1.08707 1.01678 3.11151 1.04644 -3.13289 -1.03816 -3.13995 -0.01386 1.00000 -2.15710 -1.11097 2.01512 1.11366 -0.98110 -3.08494 3.11126 1.01650 -1.08734 -1.03830 -3.13306 1.04628 -1.21515 2.99043 0.89804 -3.13670 1.06888 -1.02351 0.98539 -1.09222 3.09858 0.00002 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00006 0.00006 -0.00006 0.00006 -0.00007 0.00005 0.00005 0.00002 0.00003 0.00006 0.00003 0.00004 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00006 -0.00005 0.00008 -0.00003 -0.00006 0.00004 -0.00007 0.00003 -0.00008 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00006 -0.00006 0.00007 -0.00004 0.00006 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00003 -0.00004 0.00003 -0.00001 -0.00014 0.00003 0.00002 0.00011 0.00035 0.00039 0.00005 0.00037 0.00037 0.00003 0.00004 0.00002 0.00000 -0.00005 -0.00002 -0.00004 0.00002 0.00003 -0.00005 -0.00002 -0.00005 0.00001 0.00003 0.00040 -0.00050 -0.00002 0.00010 -0.00012 0.00014 0.00020 0.00015 -0.00014 -0.00025 -0.00005 0.00011 -0.00032 -0.00011 -0.00010 0.00020 0.00017 0.00014 -0.00020 -0.00011 -0.00016 0.00016 0.00015 0.00015 -0.00005 0.00006 0.00007 0.00005 -0.00005 -0.00007 -0.00015 0.00000 0.00014 -0.00012 0.00003 0.00025 0.00027 0.00003 -0.00005 0.00001 -0.00018 -0.00009 0.00004 0.00016 0.00026 -0.00010 -0.00006 -0.00032 0.00023 0.00019 0.00007 -0.00032 -0.00008 -0.00010 -0.00003 0.00006 0.00025 -0.00011 -0.00019 0.00001 -0.00069 -0.00072 -0.00075 -0.00082 -0.00085 -0.00087 -0.00059 -0.00062 -0.00064 0.00012 0.00017 0.00018 -0.00027 -0.00022 -0.00021 -0.00009 -0.00004 -0.00002 -0.00363 0.00065 -0.00396 0.00032 -0.00396 0.00032 0.00020 0.00020 0.00020 0.00036 0.00035 0.00035 0.00019 0.00019 0.00019 -0.00002 -0.00007 0.00002 0.00013 0.00008 0.00016 0.00004 -0.00001 0.00008 0.00394 -0.00061 0.00377 -0.00077 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0.00321 0.00002 0.00001 0.00010 0.00011 -0.00015 -0.00001 0.00016 -0.00013 -0.00005 -0.00001 0.00014 -0.00028 -0.00017 0.00006 -0.00019 -0.00026 0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00007 0.00007 0.00002 0.00001 0.00003 0.00000 0.00000 0.00014 -0.00035 0.00021 0.00015 -0.00010 -0.00007 -0.00017 0.00053 0.00006 -0.00029 -0.00002 -0.00010 -0.00009 0.00004 0.00018 -0.00004 -0.00029 0.00018 0.00006 0.00019 -0.00005 -0.00030 -0.00013 0.00020 0.00006 0.00018 -0.00006 -0.00008 0.00003 -0.00011 -0.00005 0.00001 -0.00006 -0.00002 0.00005 0.00009 -0.00012 0.00008 0.00003 0.00000 0.00002 -0.00001 0.00012 -0.00007 -0.00013 0.00004 -0.00014 0.00018 -0.00017 -0.00005 0.00016 0.00018 -0.00016 0.00004 0.00005 0.00011 -0.00015 -0.00003 0.00000 0.00001 -0.00088 -0.00081 -0.00120 -0.00099 -0.00092 -0.00132 -0.00079 -0.00071 -0.00111 0.00020 0.00019 0.00015 -0.00009 -0.00010 -0.00014 -0.00013 -0.00013 -0.00017 -0.00507 0.00056 -0.00518 0.00045 -0.00512 0.00051 0.00035 0.00013 0.00049 0.00058 0.00035 0.00072 0.00025 0.00002 0.00039 -0.00004 -0.00025 -0.00007 0.00039 0.00018 0.00037 0.00002 -0.00019 0.00000 0.00454 -0.00114 0.00469 -0.00099 0.00498 -0.00070 -0.00450 0.00112 -0.00451 0.00110 -0.00451 0.00111 0.00138 0.00136 0.00141 0.00149 0.00147 0.00152 0.00176 0.00174 0.00179 0.00267 0.00275 0.00287 0.00247 0.00255 0.00267 0.00236 0.00243 0.00256 0.00509 -0.00047 0.00498 -0.00059 0.00502 -0.00055 0.00278 0.00269 0.00261 0.00278 0.00269 0.00261 0.00256 0.00247 0.00238 0.00134 0.00128 0.00129 0.00136 0.00130 0.00131 0.00169 0.00162 0.00163 3.17392 3.17392 3.01715 2.95657 2.87117 2.07680 3.01717 2.95654 2.87118 2.07680 2.92575 2.94436 2.92692 2.92575 2.92692 2.94436 2.08165 2.08166 2.08461 2.08714 2.08832 2.08870 2.08297 2.08690 2.08690 2.08297 2.08870 2.08832 2.08714 2.08462 1.76159 1.89097 1.97225 1.75600 2.06589 1.99087 1.76153 1.89104 1.97224 1.75599 2.06589 1.99088 1.75492 1.92222 2.00373 1.92517 1.97011 1.88540 1.75494 2.00373 1.92220 1.97010 1.92517 1.88541 1.64590 1.97805 1.97960 1.97960 1.97803 1.89561 2.21329 2.19796 1.87173 2.21329 2.19796 1.87174 1.97017 1.90319 1.91343 1.88287 1.89363 1.89924 1.91963 1.96394 1.90809 1.87910 1.89928 1.89255 1.90808 1.96394 1.91963 1.89255 1.89927 1.87910 1.91343 1.90319 1.97016 1.89924 1.89363 1.88287 0.62834 -1.40277 2.74803 -1.20717 3.04491 0.91252 2.85227 0.82116 -1.31123 -0.97857 1.07767 -3.03351 0.96297 3.01921 -1.09197 -3.13961 -1.08338 1.08863 -1.92729 1.23561 2.51650 -0.60379 0.28574 -2.83455 0.62847 2.74816 -1.40264 -1.20702 0.91266 3.04505 2.85236 -1.31114 0.82125 -0.97863 -3.03360 1.07760 0.96297 -1.09199 3.01920 -3.13962 1.08860 -1.08339 -1.92650 1.23546 2.51733 -0.60390 0.28657 -2.83466 -3.13564 -0.01418 -1.10673 2.01473 1.00420 -2.15753 0.89942 2.99179 -1.21373 -1.02210 1.07027 -3.13525 3.10031 -1.09051 0.98716 -3.08219 -0.97826 1.11659 -1.08460 1.01933 3.11418 1.04880 -3.13046 -1.03560 -3.13485 -0.01433 1.00498 -2.15769 -1.10595 2.01457 1.11644 -0.97841 -3.08233 3.11404 1.01919 -1.08473 -1.03574 -3.13059 1.04867 -1.21381 2.99170 0.89933 -3.13534 1.07017 -1.02220 0.98708 -1.09059 3.10022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000026 0.008767 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.826425e-06 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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 11 12 12 12 13 13 13 8 9 5 7 8 14 6 7 9 15 9 10 12 8 11 13 16 17 18 20 23 19 22 25 21 26 28 24 27 29 1.6796 1.6796 1.5966 1.5645 1.5194 1.099 1.5965 1.5646 1.5194 1.099 1.5482 1.5582 1.5489 1.5482 1.549 1.5582 1.1015 1.1015 1.1031 1.1045 1.1051 1.1053 1.1022 1.1043 1.1043 1.1023 1.1053 1.1051 1.1045 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 9 9 10 4 4 4 8 8 11 3 3 3 4 4 16 1 1 3 2 2 4 5 5 5 18 18 20 6 6 6 19 19 22 5 5 5 21 21 26 6 6 6 24 24 27 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 14 8 14 14 7 9 15 9 15 15 9 10 12 10 12 12 8 11 13 11 13 13 4 16 17 16 17 17 3 6 6 4 5 5 18 20 23 20 23 23 19 22 25 22 25 25 21 26 28 26 28 28 24 27 29 27 29 29 100.9234 108.3644 112.9896 100.6032 118.3722 114.0724 100.9379 108.3185 112.9972 100.6274 118.3678 114.0744 100.5549 110.133 114.7949 110.3063 112.8959 108.0152 100.5468 114.7947 110.1369 112.8958 110.3117 108.0144 94.2996 113.3238 113.4257 113.4272 113.331 108.6164 126.8149 125.9329 107.2456 126.8132 125.9307 107.2378 112.8891 109.0402 109.6298 107.8803 108.4959 108.8189 109.9793 112.5297 109.3328 107.662 108.8285 108.4248 109.3348 112.5282 109.9774 108.4251 108.8296 107.6623 109.6286 109.0387 112.8901 108.82 108.4965 107.8803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 7 7 14 14 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 7 7 15 15 3 3 10 10 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 10 10 10 4 4 11 11 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 9 10 12 9 10 12 9 10 12 4 16 17 4 16 17 4 16 17 1 6 1 6 1 6 8 11 13 8 11 13 8 11 13 3 16 17 3 16 17 3 16 17 2 5 2 5 2 5 2 4 2 4 2 4 18 20 23 18 20 23 18 20 23 21 26 28 21 26 28 21 26 28 1 3 1 3 1 3 19 22 25 19 22 25 19 22 25 24 27 29 24 27 29 24 27 36.0517 -80.3265 157.5194 -69.1089 174.5129 52.3588 163.4678 47.0897 -75.0645 -56.0789 61.7351 -173.8157 55.1796 172.9936 -62.5571 -179.8795 -62.0655 62.3838 -110.135 70.7634 144.4815 -34.6201 16.665 -162.4366 35.9886 157.4508 -80.3932 -69.1908 52.2713 174.4273 163.4137 -75.1241 47.0319 -56.0687 -173.7977 61.7459 55.1521 -62.5769 172.9667 -179.8878 62.3831 -62.0732 -110.6407 70.8515 143.9635 -34.5442 16.134 -162.3737 -179.4015 -0.8769 -63.1524 115.3722 57.7946 -123.6808 51.454 171.3392 -69.6224 -58.6474 61.2378 -179.7238 177.534 -62.5809 56.4575 -176.7495 -56.2076 63.8115 -62.2846 58.2572 178.2763 59.9567 -179.5014 -59.4823 -179.9057 -0.794 57.2957 -123.5926 -63.6541 115.4576 63.8081 -56.2129 -176.7541 178.2623 58.2413 -62.3 -59.49 -179.5111 59.9477 -69.6232 171.3388 51.4539 -179.7199 61.2421 -58.6428 56.4587 -62.5794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 0 196.24769999999995 AuxInfo=1/0/N:10,12,11,13,7,3,4,9,8,5,6,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:29S1S1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s7;s7;s10;s11;s10;s12;s11;s10;s13;s11;s12;s13;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.808839 0.000000 2.819745 3.972867 0.000000 3.972858 2.819680 2.267965 0.000000 3.799873 2.857347 1.565668 2.519574 0.000000 2.857450 3.799868 2.519807 1.565728 3.128347 0.000000 3.836308 3.836291 1.539652 1.539724 2.429063 2.429269 0.000000 1.669000 4.351202 1.531103 2.325379 2.543066 1.536868 2.306176 0.000000 4.351180 1.669010 2.325397 1.530955 1.536771 2.543053 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22735 0.97772 1.00863 1.06697 0.91686 1.80193 1.80032 1.79391 0.21100 0.21116 0.21267 0.73571 0.71701 0.62521 0.69742 0.58825 0.59872 0.74104 1.22735 0.97772 1.00863 1.06697 0.91685 1.80193 1.80032 1.79391 0.21100 0.21116 0.21267 0.73571 0.71701 0.62521 0.69741 0.58826 0.59874 1.17434 0.81392 0.72578 0.60922 0.85148 0.92602 0.84912 -0.02760 0.27022 0.04805 1.17434 0.81392 0.72577 0.60923 0.85151 0.92598 0.84911 -0.02763 0.27020 0.04807 1.17437 0.81390 0.73077 0.47445 0.85527 0.84335 0.88130 -0.02039 -0.10549 -0.04604 1.17437 0.81390 0.73078 0.47443 0.85525 0.84333 0.88132 -0.02033 -0.10547 -0.04610 1.17426 0.81405 0.72061 0.65508 0.93952 0.84270 0.89394 0.37406 0.07324 0.11134 1.17472 0.81358 0.76735 0.72072 0.84291 0.91864 0.70134 0.15658 0.06578 0.24863 1.17472 0.81358 0.76734 0.72067 0.84297 0.91867 0.70135 0.15653 0.06579 0.24864 1.17422 0.81422 0.72717 0.70302 0.87111 0.93027 0.92017 0.15918 0.23028 0.20968 1.17420 0.81421 0.72543 0.71172 0.94082 0.92089 0.86829 0.23326 0.21645 0.14192 1.17420 0.81421 0.72543 0.71175 0.94082 0.92083 0.86824 0.23325 0.21644 0.14193 1.17422 0.81422 0.72719 0.70296 0.87110 0.93034 0.92021 0.15917 0.23026 0.20965 0.51886 0.17979 0.51883 0.17988 0.51816 0.21916 0.51815 0.21919 0.51619 0.25614 0.51214 0.25577 0.51075 0.24427 0.51221 0.25000 0.51610 0.24715 0.51355 0.25967 0.51359 0.25960 0.51222 0.25000 0.51612 0.24712 0.51076 0.24426 0.51210 0.25587 0.51623 0.25606 -0.0004 0.0002 2.1591 2.1591 -95.5756 -102.1858 -91.3858 11.4591 -0.0006 0.0010 0.8068 -5.8034 4.9966 11.4591 -0.0006 0.0010 -0.0048 0.0029 34.3050 -0.0030 0.0011 18.6288 -0.0007 -0.0007 18.5631 -6.8172 -1840.3328 -1291.4160 -652.6514 174.8038 -0.0160 184.9600 0.0114 -0.0056 0.0095 -533.5425 -415.0465 -316.1845 0.0071 -0.0023 47.5651 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 0 196.24769999999995 AuxInfo=1/0/N:10,12,11,13,7,3,4,9,8,5,6,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:29S1S1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s7;s7;s10;s11;s10;s12;s11;s10;s13;s11;s12;s13;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.908561 0.000000 2.861475 4.070542 0.000000 4.070453 2.861418 2.294048 0.000000 3.831554 2.875664 1.596555 2.469717 0.000000 2.875718 3.835133 2.469905 1.596531 3.027118 0.000000 3.931401 3.929053 1.564496 1.564602 2.437886 2.438202 0.000000 1.679557 4.456866 1.519434 2.418822 2.527103 1.548205 2.373003 0.000000 4.453096 1.679562 2.418957 1.519388 1.548170 2.526315 2.373468 2.897388 0.000000 5.133294 3.412142 2.586445 3.536437 1.558236 4.447858 3.105919 3.903927 2.549378 0.000000 3.409693 3.758804 3.633172 2.649972 3.668692 1.548960 3.846289 2.581126 2.998975 5.179704 0.000000 3.752415 3.413798 2.649985 3.633729 1.548948 3.669655 3.846261 3.000809 2.581089 2.514012 3.778753 0.000000 3.416873 5.135658 3.537470 2.586476 4.448257 1.558224 3.107117 2.549482 3.903330 5.752268 2.514000 5.180886 0.000000 3.012525 5.003413 1.098998 3.353272 2.264367 3.451226 2.299898 2.208780 3.409613 2.777222 4.606495 3.070035 4.340376 0.000000 5.004015 3.011314 3.353241 1.099000 3.450940 2.264443 2.299947 3.409440 2.208766 4.338928 3.070593 4.607070 2.777006 4.375031 0.000000 4.914403 3.977624 2.241808 2.243177 2.698782 3.456041 1.101547 3.384070 2.659390 2.783166 4.763077 4.235201 4.123028 2.721521 2.724852 0.000000 3.982714 4.912466 2.243061 2.241989 3.455788 2.699365 1.101544 2.658629 3.384458 4.121844 4.235780 4.763195 2.785046 2.724792 2.721708 1.789277 0.000000 5.598791 3.718166 2.795845 3.482281 2.232076 4.641382 2.789454 4.235720 2.824702 1.103134 5.589535 3.503796 5.751568 2.962943 4.125296 2.110156 3.721106 0.000000 4.445649 3.794452 4.453773 2.930978 4.402743 2.188807 4.338858 3.531349 3.390864 5.818273 1.105284 4.644054 2.740952 5.489189 2.945287 5.168935 4.678606 6.121454 0.000000 5.939261 3.062883 3.538758 4.062379 2.184228 5.051679 3.957346 4.702654 2.787549 1.104468 5.537416 2.755329 6.439700 3.839376 4.728501 3.582077 5.025893 1.784631 6.072466 0.000000 4.798529 3.095164 3.588851 4.172977 2.179765 4.406201 4.575626 3.995275 2.841174 2.734714 4.284752 1.104302 5.959847 4.049060 5.005976 4.809468 5.578429 3.770790 4.992811 2.512536 0.000000 3.685572 3.175971 3.643274 2.910326 3.234684 2.218691 4.099545 2.857574 2.663297 4.705826 1.102244 3.033617 3.502545 4.591578 3.452404 4.886205 4.721267 5.283755 1.782094 4.902915 3.359661 0.000000 5.163350 4.432669 2.896428 4.389942 2.192314 5.078155 3.732431 4.222144 3.506975 1.105072 5.833429 2.712885 6.350187 2.670597 5.282659 3.462285 4.623782 1.792077 6.595021 1.796792 3.035337 5.346367 0.000000 4.436336 5.165166 4.390784 2.896464 5.078141 2.192290 3.733728 3.507051 4.221169 6.349627 2.712857 5.834161 1.105074 5.283926 2.670517 4.625100 3.464513 6.296110 2.472469 6.918004 6.478218 3.742740 7.070639 0.000000 3.090971 4.805513 4.172615 3.588823 4.405579 2.179752 4.575726 2.841301 3.993659 5.959157 1.104304 4.285130 2.734596 5.005619 4.049462 5.578404 4.810080 6.429216 1.796938 6.380106 4.877991 1.789932 6.478081 3.035186 0.000000 3.167754 3.692696 2.910274 3.644472 2.218667 3.236192 4.099966 2.665251 2.857644 3.502553 3.034312 1.102251 4.707399 3.451606 4.593015 4.721225 4.886824 4.398009 3.979525 3.776810 1.789938 2.274894 3.742732 5.347650 3.360511 0.000000 3.068396 5.942842 4.063337 3.538754 5.052105 2.184195 3.958357 2.787675 4.701906 6.439939 2.755274 5.538694 1.104463 4.729937 3.839227 5.026927 3.583691 6.549092 3.108620 7.157260 6.380888 3.776713 6.918919 1.796801 2.512362 4.904447 0.000000 3.789080 4.448629 2.930985 4.454203 2.188773 4.403984 4.338562 3.393027 3.531298 2.740871 4.644487 1.105286 5.819973 2.944590 5.489576 4.677522 5.168807 3.757752 5.594489 3.108557 1.796949 3.979153 2.472398 6.596244 4.993832 1.782104 6.074473 0.000000 3.725389 5.599656 3.483906 2.795914 4.642333 2.232075 2.791067 2.824797 4.235768 5.752124 3.503793 5.591105 1.103130 4.127530 2.962407 3.722803 2.112517 5.575212 3.757831 6.549397 6.430346 4.398022 6.297193 1.792082 3.770683 5.285558 1.784624 6.123507 0.000000 0.9116094 0.5460820 0.4647080 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 33730 LenC2= 6665 LenP2D= 22260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.18D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1223.79855153749 -1223.80296120085 -0.004409663358 -1223.96735065932 -0.164389458478 -1223.62037734743 0.346973311899 -1224.06223039582 -0.441853048389 -1224.09707989762 -0.034849501803 -1224.09767360444 -0.000593706824 -1224.09768039313 -0.000006788689 -1224.09768212853 -0.000001735398 -1224.09744071539 0.000241413141 -1224.09744074686 -0.000000031468 -1224.09744042721 0.000000319647 -1224.09744126291 -0.000000835704 -1224.09744129482 -0.000000031911 -1224.09744129932 -0.000000004500 -1224.09744129946 -0.000000000132 -1224.09744129949 -0.000000000038 -1224.09744130 17 1.220172853068e+03 -5.023524188846e+03 1.509891794990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59128172e-04 6.17167901e-05 8.49469979e-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 16 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007315246 0.005498504 -0.004878677 0.007311007 -0.005500443 -0.004876926 -0.013276722 0.004243682 0.007166303 0.013218279 -0.004296987 0.007246888 -0.010855864 -0.002302923 0.003372732 0.010919999 0.002383541 0.003488653 -0.000031280 -0.000012647 0.013414800 -0.000738035 0.017659886 -0.007564599 0.000780193 -0.017674226 -0.007579502 0.005673357 -0.001831365 0.004339039 -0.003230972 0.002161949 -0.008096642 0.003222364 -0.002107405 -0.007998808 -0.005630448 0.001856522 0.004216380 0.000055297 0.006912383 -0.004575005 -0.000051392 -0.006870222 -0.004596155 0.004417786 -0.000921905 0.003272722 -0.004406815 0.000918602 0.003270140 -0.000801475 -0.002243649 0.005960051 0.001081783 -0.006272779 0.001632672 0.002195103 -0.003263946 -0.004702247 0.005374464 -0.003323604 -0.000268273 0.006882027 -0.000168337 -0.002449463 -0.000758388 0.006777864 -0.000010930 0.000745489 -0.006846386 0.000017499 -0.005381158 0.003321614 -0.000273131 -0.006905452 0.000162388 -0.002476500 -0.002214354 0.003267934 -0.004710512 -0.001082153 0.006199835 0.001627025 0.000802606 0.002272119 0.006032465 0.017674226 0.005762864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.10825651145 -1224.10828292858 -0.000026417129 -1224.10828320441 -0.000000275829 -1224.10828330556 -0.000000101154 -1224.10828346776 -0.000000162199 -1224.10828348320 -0.000000015437 -1224.10828348357 -0.000000000370 -1224.10828348389 -0.000000000317 -1224.10828348385 0.000000000041 -1224.10828348 9 1.219651489889e+03 -5.009330807170e+03 1.503083002439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 2818572288 MDV= 2691549791 LenX= 2691549791 LenY= 2691517666 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.062365 -88.062359 -9.969526 -9.969508 -9.944069 -9.944030 -9.929188 -9.929180 -9.921011 -9.900704 -9.900696 -9.892705 -9.892686 -7.664295 -7.664286 -5.686002 -5.685996 -5.684386 -5.684381 -5.673446 -5.673442 -0.839748 -0.755619 -0.721354 -0.704563 -0.686564 -0.632019 -0.625906 -0.614890 -0.589490 -0.572274 -0.522972 -0.474501 -0.451098 -0.430207 -0.430096 -0.409757 -0.401883 -0.391232 -0.376511 -0.372267 -0.353970 -0.349579 -0.347793 -0.336760 -0.333075 -0.326903 -0.318486 -0.311375 -0.306265 -0.302993 -0.299421 -0.294494 -0.251677 -0.248894 -0.186366 -0.184900 -0.108714 -0.106155 0.070046 0.076803 0.078521 0.078641 0.083640 0.096261 0.099867 0.102327 0.108143 0.126881 0.130730 0.132043 0.140835 0.141743 0.148088 0.154700 0.156345 0.163124 0.166937 0.171645 0.183672 0.193377 0.195178 0.195811 0.202259 0.222586 0.228018 0.232926 0.241824 0.261044 0.279383 0.285723 0.288395 0.297183 0.300838 0.326900 0.328377 0.334870 0.343529 0.353191 0.355762 0.370614 0.377632 0.383206 0.402743 0.412583 0.415567 0.438131 0.450832 0.451803 0.479856 0.481713 0.491282 0.504737 0.518395 0.530139 0.534627 0.547819 0.555451 0.568404 0.582784 0.611177 0.618868 0.643524 0.678975 0.682362 0.697926 0.742932 0.778193 0.784344 0.823144 0.825845 0.908690 0.924127 0.951997 0.968278 0.973668 1.036497 1.046215 1.059957 1.064294 1.086491 1.106204 1.108894 1.137177 1.141250 1.159295 1.163092 1.193440 1.198469 1.227794 1.248968 1.278330 1.283757 1.346034 1.358650 1.422617 1.426972 5.124258 5.134185 5.163818 5.165006 5.195621 5.198246 7.429341 7.463742 22.410579 22.534734 22.566220 22.597045 22.633254 22.640018 22.646783 22.652949 22.663168 22.672912 22.685333 191.673790 191.714838 121.095976 121.095981 15.955549 15.955709 15.959434 15.959477 15.956380 15.956377 15.956183 15.955928 15.956338 15.955873 15.955890 18.391381 18.391367 17.451992 17.451994 17.458741 17.458750 17.471950 17.471948 1.305310 1.538880 1.674354 1.531327 1.902451 1.357032 1.375324 1.843250 1.507423 1.630342 1.261915 1.442582 1.100850 1.365734 1.587009 0.996381 1.109717 1.027344 1.145481 1.164802 1.118873 1.064573 1.109295 1.662324 1.204591 1.250998 1.304256 1.318330 1.388969 1.536055 1.293149 1.442107 1.615985 1.650246 1.870321 1.864944 1.782936 1.776330 1.575391 1.577929 1.974235 1.114674 1.207545 1.284972 1.154554 1.175992 1.177111 1.269588 1.297976 1.284245 1.382206 1.298953 0.903739 0.963990 1.338791 1.388998 1.163949 1.369805 1.126845 1.041216 1.075310 1.325687 0.998497 1.442652 1.623759 1.606892 1.650642 1.705322 1.608744 1.551687 1.504071 1.398778 1.590906 1.546046 1.538447 1.662103 1.624932 1.931977 1.958223 2.325714 2.156156 1.877538 2.489454 2.560296 2.146502 1.755539 2.514175 2.001840 2.297749 2.227317 2.069753 2.420608 2.086876 2.035075 2.094296 2.394088 2.178201 2.092098 2.536042 2.455311 2.547791 2.273949 2.189713 2.207077 2.296812 2.189506 2.701337 2.576534 2.504253 3.024997 2.911860 3.179687 3.040522 3.115873 3.147141 3.144304 2.847658 2.835713 2.658716 3.005463 2.627172 2.867147 2.744183 2.913289 2.694108 2.642104 2.714886 2.907070 2.794697 3.156129 2.729754 2.840977 2.871282 2.759795 3.118719 2.991335 13.854022 13.853427 13.841184 13.841197 13.926387 13.922185 29.746344 29.770384 57.414996 57.409460 57.413863 57.404545 57.408709 57.390195 57.388654 57.383575 57.383349 57.401876 57.384354 495.192739 495.238280 1.219651489889D+03 PT1523.200S 2017-07-22T01:03:45.000+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 S S C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.068107 0.068115 -0.240548 -0.240502 0.398513 0.398516 -0.598799 -0.410258 -0.410268 -0.739326 -0.747206 -0.747100 -0.739344 0.301341 0.301291 0.262685 0.262660 0.227669 0.232089 0.244984 0.237782 0.236752 0.226781 0.226811 0.237783 0.236754 0.244982 0.232027 0.227711 0.00000 -9.94403 -9.92919 -9.92918 -9.92101 -9.90070 -9.90070 -9.89271 -9.89269 -7.66429 -7.66429 -5.68600 -5.68600 -5.68439 -5.68438 -5.67345 -5.67344 -0.83975 -0.75562 -0.72135 -0.70456 -0.68656 -0.63202 -0.62591 -0.61489 -0.58949 -0.57227 -0.52297 -0.47450 -0.45110 -0.43021 -0.43010 -0.40976 -0.40188 -0.39123 -0.37651 -0.37227 -0.35397 -0.34958 -0.34779 -0.33676 -0.33307 -0.32690 -0.31849 -0.31138 -0.30627 -0.30299 -0.29942 -0.29449 -0.25168 -0.24889 -0.18637 -0.18490 -0.10871 -0.10616 0.07005 0.07680 0.07852 0.07864 0.08364 0.09626 0.09987 0.10233 0.10814 0.12688 0.13073 0.13204 0.14083 0.14174 0.14809 0.15470 0.15635 0.16312 0.16694 0.17165 0.18367 0.19338 0.19518 0.19581 0.20226 0.22259 0.22802 0.23293 0.24182 0.26104 0.27938 0.28572 0.28840 0.29718 0.30084 0.32690 0.32838 0.33487 0.34353 0.35319 0.35576 0.37061 0.37763 0.38321 0.40274 0.41258 0.41557 0.43813 0.45083 0.45180 0.47986 0.48171 0.49128 0.50474 0.51840 0.53014 0.53463 0.54782 0.55545 0.56840 0.58278 0.61118 0.61887 0.64352 0.67897 0.68236 0.69793 0.74293 0.77819 0.78434 0.82314 0.82584 0.90869 0.92413 0.95200 0.96828 0.97367 1.03650 1.04621 1.05996 1.06429 1.08649 1.10620 1.10889 1.13718 1.14125 1.15930 1.16309 1.19344 1.19847 1.22779 1.24897 1.27833 1.28376 1.34603 1.35865 1.42262 1.42697 5.12426 5.13418 5.16382 5.16501 5.19562 5.19825 7.42934 7.46374 22.41058 22.53473 22.56622 22.59704 22.63325 22.64002 22.64678 22.65295 22.66317 22.67291 22.68533 191.67379 191.71484 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.06236 -88.06236 -9.96953 -9.96951 -9.94407 -9.94403 -9.92919 -9.92918 -9.92101 -9.90070 -9.90070 -9.89271 -9.89269 -7.66429 -7.66429 -5.68600 -5.68600 -5.68439 -5.68438 -5.67345 -5.67344 -0.83975 -0.75562 -0.72135 -0.70456 -0.68656 -0.63202 -0.62591 -0.61489 -0.58949 -0.57227 -0.52297 -0.47450 -0.45110 -0.43021 -0.43010 -0.40976 -0.40188 -0.39123 -0.37651 -0.37227 -0.35397 -0.34958 -0.34779 -0.33676 -0.33307 -0.32690 -0.31849 -0.31138 -0.30627 -0.30299 -0.29942 -0.29449 -0.25168 -0.24889 -0.18637 -0.18490 -0.10871 -0.10616 0.07005 0.07680 0.07852 0.07864 0.08364 0.09626 0.09987 0.10233 0.10814 0.12688 0.13073 0.13204 0.14083 0.14174 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74105 1.22735 0.97785 1.00850 1.06860 0.90665 1.80024 1.80100 1.79453 0.21133 0.21108 0.21254 0.71274 0.72562 0.63340 0.66692 0.61824 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0.92577 0.91515 0.15669 0.21997 0.20972 0.51501 0.19623 0.51500 0.19626 0.51454 0.23207 0.51453 0.23203 0.51336 0.26338 0.50911 0.27042 0.50662 0.24944 0.50734 0.25685 0.51219 0.24780 0.51006 0.26911 0.51006 0.26905 0.50733 0.25672 0.51218 0.24784 0.50665 0.24955 0.50911 0.27038 0.51336 0.26339 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 S S C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.070845 0.070624 -0.219001 -0.219128 0.328957 0.328637 -0.579073 -0.382663 -0.382827 -0.711623 -0.723001 -0.723113 -0.711665 0.288762 0.288734 0.253387 0.253437 0.223260 0.220469 0.243949 0.235805 0.240005 0.220831 0.220892 0.235950 0.239981 0.243804 0.220515 0.223250 0.00000 -7.46038672e-04 2.20469227e-04 8.69105324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 0.0006 2.2090 2.2090 -96.6421 -102.2642 -91.7756 11.3437 -0.0064 0.0121 0.2519 -5.3702 5.1184 11.3437 -0.0064 0.0121 -0.1400 0.0257 35.8481 -0.0544 0.0241 18.2600 -0.0272 -0.0012 17.3195 -5.9758 -1881.6632 -1292.4711 -674.7643 188.2896 -0.3776 211.5617 0.7081 -0.4142 0.6256 -536.6495 -425.5335 -322.9903 0.2250 -0.1393 52.8041 0 -1224.1082835 7.676E-9 8.796E-5 0.1872518,-3.9926481,3.8053963,8.4337294,-0.0047452,0.0090206 C01 [X(C11H16S2)] -0.000746 0.0002205 0.8691053 @ -0.000099661 0.000015331 0.000118020 -0.000078041 0.000020677 -0.000129699 -0.000111808 0.000006268 0.000099459 -0.000109101 -0.000006898 -0.000157966 -0.000019379 0.000082461 -0.000138798 -0.000135287 -0.000019727 0.000179247 0.000054789 -0.000024046 0.000017131 0.000252974 -0.000013673 -0.000416167 0.000271384 -0.000062144 0.000395640 -0.000046610 0.000034407 -0.000009526 0.000012031 0.000018805 0.000008646 -0.000032444 -0.000010297 -0.000005080 0.000044965 -0.000010307 -0.000017433 -0.000010840 -0.000004623 0.000010405 0.000018124 0.000008497 0.000001878 -0.000020264 -0.000018705 0.000005601 -0.000009619 -0.000021476 -0.000004891 0.000011203 -0.000002124 -0.000012054 -0.000002857 -0.000004471 0.000000558 -0.000010750 0.000016752 0.000010325 0.000007325 0.000010306 0.000015600 0.000016483 -0.000017023 0.000003032 -0.000006876 0.000013399 0.000003442 -0.000004918 -0.000005558 0.000007203 0.000005919 -0.000014332 0.000010955 0.000005069 0.000025337 0.000007869 -0.000009648 -0.000018177 0.000009638 0.000008929 0.000000048 -0.000016648 -0.000001096 0.000001292 0.000003617 196.24769999999995 AuxInfo=1/0/N:10,12,11,13,7,3,4,9,8,5,6,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:29S1S1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s7;s7;s10;s11;s10;s12;s11;s10;s13;s11;s12;s13;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000144733 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.24769999999995 0 1 AuxInfo=1/0/N:10,12,11,13,7,3,4,9,8,5,6,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:29S1S1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s7;s7;s10;s11;s10;s12;s11;s10;s13;s11;s12;s13;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31558.inp" -scrdir="/scratch/" chk=000144733-Freq.chk nprocshared=8 mem=21GB #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 000144733 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 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000470 0.000109 0.012336 0.003929 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.919145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.4880672369 178 400 178 57 57 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 29 29 29 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 0 196.24769999999995 AuxInfo=1/0/N:10,12,11,13,7,3,4,9,8,5,6,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:29S1S1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s7;s7;s10;s11;s10;s12;s11;s10;s13;s11;s12;s13;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.908560 0.000000 2.861475 4.070542 0.000000 4.070453 2.861417 2.294047 0.000000 3.831554 2.875664 1.596555 2.469716 0.000000 2.875718 3.835132 2.469905 1.596530 3.027117 0.000000 3.931402 3.929053 1.564495 1.564603 2.437886 2.438203 0.000000 1.679558 4.456866 1.519433 2.418821 2.527103 1.548204 2.373003 0.000000 4.453096 1.679561 2.418957 1.519387 1.548170 2.526315 2.373468 2.897388 0.000000 5.133294 3.412141 2.586445 3.536436 1.558236 4.447858 3.105919 3.903927 2.549378 0.000000 3.409694 3.758804 3.633172 2.649972 3.668692 1.548960 3.846290 2.581126 2.998975 5.179703 0.000000 3.752415 3.413798 2.649985 3.633728 1.548947 3.669654 3.846261 3.000809 2.581089 2.514012 3.778753 0.000000 3.416873 5.135657 3.537469 2.586476 4.448257 1.558225 3.107117 2.549481 3.903329 5.752267 2.514000 5.180886 0.000000 3.012526 5.003412 1.098998 3.353271 2.264367 3.451226 2.299897 2.208780 3.409613 2.777222 4.606496 3.070035 4.340376 0.000000 5.004015 3.011314 3.353240 1.099001 3.450939 2.264442 2.299947 3.409439 2.208766 4.338928 3.070593 4.607070 2.777005 4.375031 0.000000 4.914404 3.977624 2.241808 2.243177 2.698783 3.456041 1.101547 3.384070 2.659390 2.783166 4.763077 4.235201 4.123027 2.721521 2.724852 0.000000 3.982714 4.912466 2.243061 2.241990 3.455788 2.699366 1.101544 2.658629 3.384459 4.121844 4.235781 4.763195 2.785045 2.724792 2.721709 1.789278 0.000000 5.598792 3.718166 2.795846 3.482281 2.232077 4.641382 2.789453 4.235720 2.824702 1.103135 5.589536 3.503796 5.751567 2.962943 4.125296 2.110155 3.721106 0.000000 4.445649 3.794451 4.453772 2.930978 4.402743 2.188806 4.338859 3.531349 3.390864 5.818273 1.105284 4.644054 2.740952 5.489189 2.945286 5.168935 4.678606 6.121454 0.000000 5.939261 3.062883 3.538758 4.062379 2.184229 5.051679 3.957345 4.702654 2.787549 1.104468 5.537416 2.755329 6.439700 3.839376 4.728501 3.582077 5.025893 1.784631 6.072466 0.000000 4.798529 3.095164 3.588851 4.172977 2.179764 4.406200 4.575626 3.995276 2.841174 2.734713 4.284753 1.104302 5.959847 4.049059 5.005976 4.809468 5.578429 3.770790 4.992811 2.512535 0.000000 3.685573 3.175970 3.643274 2.910326 3.234684 2.218691 4.099545 2.857575 2.663297 4.705825 1.102244 3.033617 3.502546 4.591579 3.452404 4.886205 4.721268 5.283755 1.782094 4.902915 3.359661 0.000000 5.163351 4.432669 2.896429 4.389942 2.192315 5.078155 3.732430 4.222145 3.506976 1.105072 5.833430 2.712886 6.350187 2.670597 5.282659 3.462285 4.623783 1.792077 6.595021 1.796791 3.035337 5.346368 0.000000 4.436336 5.165166 4.390784 2.896465 5.078141 2.192290 3.733729 3.507051 4.221169 6.349627 2.712857 5.834161 1.105074 5.283927 2.670518 4.625101 3.464514 6.296110 2.472469 6.918005 6.478218 3.742740 7.070640 0.000000 3.090971 4.805513 4.172614 3.588823 4.405579 2.179752 4.575726 2.841301 3.993659 5.959156 1.104304 4.285130 2.734596 5.005620 4.049462 5.578404 4.810081 6.429217 1.796938 6.380106 4.877991 1.789932 6.478082 3.035186 0.000000 3.167754 3.692695 2.910274 3.644472 2.218667 3.236191 4.099966 2.665251 2.857644 3.502552 3.034312 1.102251 4.707399 3.451606 4.593015 4.721225 4.886824 4.398009 3.979525 3.776809 1.789939 2.274894 3.742733 5.347650 3.360511 0.000000 3.068396 5.942842 4.063336 3.538754 5.052105 2.184195 3.958357 2.787674 4.701906 6.439938 2.755275 5.538694 1.104464 4.729937 3.839226 5.026927 3.583690 6.549092 3.108621 7.157260 6.380888 3.776714 6.918919 1.796801 2.512363 4.904447 0.000000 3.789080 4.448629 2.930985 4.454202 2.188772 4.403984 4.338561 3.393027 3.531298 2.740871 4.644488 1.105286 5.819973 2.944590 5.489575 4.677522 5.168807 3.757752 5.594489 3.108556 1.796949 3.979153 2.472398 6.596244 4.993833 1.782104 6.074472 0.000000 3.725390 5.599656 3.483906 2.795914 4.642333 2.232076 2.791067 2.824797 4.235768 5.752124 3.503794 5.591105 1.103130 4.127530 2.962407 3.722803 2.112517 5.575212 3.757832 6.549397 6.430346 4.398023 6.297194 1.792083 3.770684 5.285558 1.784624 6.123507 0.000000 C11H16S2 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 0 196.24769999999995 AuxInfo=1/0/N:10,12,11,13,7,3,4,9,8,5,6,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:29S1S1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s3s6;s2s4s5;s5;s6;s5;s6;s3;s4;s7;s7;s10;s11;s10;s12;s11;s10;s13;s11;s12;s13;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9116095 0.5460820 0.4647081 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= 7021 NPrTT= 33730 LenC2= 6665 LenP2D= 22260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.18D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1223.82662437974 -1223.82971309540 -0.003088715658 -1223.97398168186 -0.144268586460 -1223.68594944197 0.288032239896 -1224.08125033416 -0.395300892195 -1224.10768010763 -0.026429773473 -1224.10834926649 -0.000669158854 -1224.10836267649 -0.000013410005 -1224.10836393008 -0.000001253586 -1224.10834839801 0.000015532068 -1224.10834777205 0.000000625962 -1224.10834846115 -0.000000689102 -1224.10834897698 -0.000000515828 -1224.10834904029 -0.000000063309 -1224.10834904494 -0.000000004651 -1224.10834904507 -0.000000000129 -1224.10834904504 0.000000000025 -1224.10834905 17 1.219650984472e+03 -5.009330063840e+03 1.503082663086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 2818572288 MDV= 2691549495 LenX= 2691549495 LenY= 2691517370 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782492. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 3.52D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 8.51D+01 1.64D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 3.72D-01 6.51D-02. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 2.28D-04 1.72D-03. 51 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 1.81D-08 1.63D-05. 5 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 1.04D-12 1.14D-07. 1 vectors produced by pass 6 Test12= 7.66D-15 1.11D-09 XBig12= 4.00D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.792 -12.689 139.201 0.006 -0.025 120.083 340.702 -70.049 251.149 0.054 -0.187 222.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1244.500S 2017-07-22T01:06:29.000+02:00 -88.06238 -88.06237 -9.96954 -9.96952 -9.94408 -9.94404 -9.92919 -9.92918 -9.92101 -9.90070 -9.90070 -9.89271 -9.89269 -7.66431 -7.66430 -5.68602 -5.68601 -5.68440 -5.68439 -5.67346 -5.67345 -0.83975 -0.75562 -0.72136 -0.70456 -0.68657 -0.63202 -0.62590 -0.61489 -0.58949 -0.57228 -0.52297 -0.47450 -0.45110 -0.43021 -0.43010 -0.40976 -0.40189 -0.39123 -0.37651 -0.37227 -0.35397 -0.34958 -0.34779 -0.33676 -0.33307 -0.32690 -0.31848 -0.31138 -0.30627 -0.30299 -0.29942 -0.29449 -0.25168 -0.24890 -0.18637 -0.18490 -0.10873 -0.10616 0.07005 0.07680 0.07852 0.07864 0.08364 0.09626 0.09986 0.10231 0.10814 0.12688 0.13073 0.13204 0.14084 0.14174 0.14808 0.15470 0.15634 0.16312 0.16693 0.17165 0.18367 0.19337 0.19518 0.19581 0.20226 0.22258 0.22801 0.23293 0.24182 0.26104 0.27937 0.28571 0.28839 0.29718 0.30084 0.32689 0.32836 0.33485 0.34352 0.35318 0.35575 0.37059 0.37761 0.38320 0.40272 0.41258 0.41552 0.43813 0.45083 0.45180 0.47985 0.48170 0.49116 0.50474 0.51838 0.53002 0.53460 0.54779 0.55538 0.56839 0.58277 0.61112 0.61883 0.64351 0.67888 0.68236 0.69788 0.74290 0.77820 0.78431 0.82314 0.82583 0.90867 0.92412 0.95198 0.96828 0.97367 1.03647 1.04618 1.05995 1.06429 1.08648 1.10620 1.10889 1.13718 1.14124 1.15930 1.16309 1.19345 1.19846 1.22780 1.24893 1.27831 1.28375 1.34603 1.35864 1.42261 1.42698 5.12423 5.13416 5.16382 5.16501 5.19560 5.19822 7.42931 7.46371 22.41057 22.53473 22.56622 22.59704 22.63325 22.64002 22.64678 22.65294 22.66317 22.67291 22.68533 191.67377 191.71482 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 S S C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.071044 0.070827 -0.218839 -0.218973 0.328861 0.328560 -0.579155 -0.383013 -0.383188 -0.711618 -0.722996 -0.723104 -0.711660 0.288787 0.288758 0.253408 0.253459 0.223273 0.220470 0.243967 0.235815 0.240017 0.220842 0.220903 0.235960 0.239994 0.243821 0.220518 0.223262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S C C C C C C C C C C C 0.071044 0.070827 0.069947 0.069785 0.328861 0.328560 -0.072288 -0.383013 -0.383188 -0.023536 -0.026549 -0.026777 -0.023673 0.00000 7.46358786e-05 -1.85864212e-03 8.68724595e-01 1.72792338e+02 -1.26891950e+01 1.39201469e+02 5.76645905e-03 -2.47457129e-02 1.20082845e+02 -11.5566 -0.0031 -0.0006 0.0009 3.3095 12.2120 69.5120 93.6851 144.5212 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 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