Gaussian 09 GINC-KIMIK2020 CBGUSER 000183217 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.2309609999998 0 1 AuxInfo=1/0/N:16,17,14,15,11,9,10,7,8,12,13,6,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.2,11.2,15.4,16.1/rA:38SS1P4OOCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s6;s7;s8;s9s10;s6;s1s12;s4;s5;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2933.inp" -scrdir="/scratch/" chk=000183217.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183217 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 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 3 13 3 4 5 14 15 7 8 12 18 9 19 20 10 21 22 11 23 24 11 25 26 27 28 13 16 29 30 17 31 32 33 34 35 36 37 38 2.0977 1.6587 1.9056 1.6541 1.6484 1.4654 1.4514 1.5478 1.5477 1.4493 1.1252 1.5336 1.1065 1.1065 1.5341 1.1068 1.1057 1.5343 1.1115 1.1053 1.5348 1.1052 1.1099 1.1058 1.1069 1.2091 1.5173 1.1055 1.108 1.5167 1.1055 1.1116 1.0961 1.1006 1.0969 1.0963 1.0984 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 1 1 1 2 2 4 3 3 7 7 7 8 8 12 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 4 4 4 16 16 29 5 5 5 17 17 31 14 14 14 33 33 34 15 15 15 36 36 37 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 2 4 5 4 5 5 14 15 8 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 95.8675 122.8589 92.7803 107.5779 118.1416 106.9844 107.07 117.1231 121.3077 110.7858 110.5127 108.3749 110.5725 108.4122 108.0898 111.819 109.8674 108.7832 109.8747 109.903 106.4427 111.7977 108.7147 109.9387 109.7895 110.0459 106.3992 111.4401 109.724 109.9502 109.527 110.1875 105.8584 111.3293 109.9404 109.7919 110.1345 109.413 106.0945 110.9589 110.0855 109.6505 110.0699 109.7011 106.2643 102.7236 109.5913 109.1588 112.3733 112.0194 110.647 111.7117 110.8724 99.8234 112.7811 111.8412 109.0773 111.3574 110.693 111.8065 107.9119 108.2632 106.6052 111.1404 111.2427 112.3906 107.5569 107.3542 106.9011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 6 1 6 1 12 13 12 13 13 12 13 12 23 2 23 2 -1 -1 -2 -2 179.6879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0045 180.409 181.2125 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 13 13 13 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 8 8 8 12 12 12 18 18 18 7 7 7 12 12 12 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 6 6 6 4 4 4 5 5 5 14 14 14 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 4 5 7 8 18 14 14 14 15 15 15 16 29 30 17 31 32 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 54.2153 -179.3779 -70.4932 -64.0349 59.1331 177.6676 -157.6317 -27.6897 93.0264 -48.4343 177.788 50.2219 -178.1995 -58.5585 62.7656 -74.7474 51.971 166.8705 -53.6558 -175.9348 67.9106 69.2538 -53.0252 -169.1798 -172.4769 65.2441 -50.9105 53.7817 -67.5823 176.3147 -69.0933 169.5427 53.4397 172.5802 51.2162 -64.8868 55.2119 -66.2731 177.6891 177.4867 56.0017 -60.0361 -65.7065 172.8084 56.7706 -55.4153 -177.7433 65.8991 65.3252 -57.0028 -173.3604 -177.8871 59.7849 -56.5727 -56.081 66.0151 -177.4197 65.5185 -172.3855 -55.8203 -178.4216 -56.3256 60.2396 56.1569 -65.9483 177.4659 178.3727 56.2676 -60.3182 -65.3783 172.5165 55.9307 -170.8076 -50.7605 67.9352 71.5032 -168.4497 -49.754 -53.7918 66.2554 -175.0489 -166.9153 -47.0931 72.7414 67.411 -172.7668 -52.9323 -55.9725 63.8498 -176.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 58387 LenC2= 10680 LenP2D= 31939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.25D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00223 0.00428 0.00488 0.00493 0.00543 0.00594 0.00610 0.00900 0.01059 0.01836 0.01997 0.02256 0.03692 0.03876 0.04128 0.04521 0.04560 0.04578 0.04753 0.04785 0.04837 0.05377 0.05490 0.05512 0.05580 0.05619 0.05654 0.05672 0.05787 0.05825 0.05853 0.05977 0.06303 0.06768 0.07714 0.07967 0.08084 0.08086 0.08111 0.08188 0.08280 0.08793 0.10491 0.10740 0.11046 0.11115 0.11937 0.12043 0.12206 0.12562 0.13431 0.14148 0.14188 0.15568 0.15694 0.15808 0.15919 0.16009 0.16030 0.16042 0.16153 0.16505 0.17658 0.19855 0.21892 0.22126 0.22866 0.24076 0.25837 0.26922 0.27416 0.27826 0.28684 0.28810 0.29041 0.29272 0.30578 0.30697 0.31278 0.32055 0.32505 0.32629 0.32733 0.32877 0.32949 0.32977 0.32983 0.33006 0.33061 0.33073 0.33093 0.33126 0.33204 0.33235 0.33646 0.33782 0.33937 0.34074 0.34179 0.35560 0.36065 0.37683 0.38888 0.40593 0.42789 0.45842 1.02234 RFO step: Lambda=-6.47245929D-09. 1 2 0.00032671 0.00000009 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 4.51553 3.26378 3.88702 3.29674 3.28292 2.82838 2.82668 2.95376 2.95467 2.78956 2.09870 2.92274 2.08968 2.09644 2.92328 2.09617 2.09033 2.92562 2.09377 2.09206 2.92594 2.09241 2.09498 2.09891 2.09116 2.34387 2.88263 2.09059 2.09010 2.89176 2.09211 2.08427 2.08984 2.08417 2.08489 2.09112 2.08591 2.08404 1.72557 2.12455 1.61236 1.83654 2.06644 1.92385 1.86263 2.08539 2.13083 1.91638 1.94879 1.89222 1.94159 1.89180 1.87101 1.94978 1.91593 1.87925 1.92907 1.91191 1.87574 1.94719 1.88048 1.91659 1.91056 1.93157 1.87534 1.94483 1.90927 1.91232 1.90812 1.92333 1.86415 1.94345 1.91332 1.90862 1.92382 1.90716 1.86578 1.94319 1.90826 1.91884 1.90615 1.91894 1.86681 1.84906 1.89746 1.90125 1.95631 1.95718 1.90060 1.95609 1.90465 1.78694 1.95200 1.95346 1.90319 1.91197 1.93197 1.93736 1.89436 1.89199 1.89521 1.90901 1.93217 1.93893 1.88656 1.89541 1.90064 3.12795 3.12462 3.15652 3.14387 1.03017 -3.05690 -1.17117 -1.15726 0.97768 3.04883 -2.59785 -0.35726 1.82350 -0.71864 -3.03874 0.97923 2.98462 -1.19293 0.87593 -1.46919 0.70276 2.71777 -0.96863 -3.11495 1.13133 1.19335 -0.95298 -2.98988 -3.03249 1.10437 -0.93253 0.97185 -1.12568 3.12003 -1.19432 2.99133 0.95386 3.03597 0.93844 -1.09903 0.97124 -1.14069 3.10440 3.11007 0.99814 -1.03996 -1.10949 3.06177 1.02367 -0.97832 -3.11185 1.13108 1.10144 -1.03209 -3.07235 -3.11794 1.03171 -1.00855 -0.95874 1.14899 -3.08972 1.15386 -3.02160 -0.97712 -3.08553 -0.97781 1.06667 0.96265 -1.14631 3.09357 3.09010 0.98114 -1.06216 -1.14760 3.02662 0.98333 3.13981 -1.05500 1.05099 1.07281 -3.12200 -1.01601 -1.07131 1.01707 3.12305 -3.02370 -0.94669 1.16735 1.11409 -3.09210 -0.97805 -1.02747 1.04953 -3.11961 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00006 0.00007 0.00015 0.00017 0.00016 0.00010 0.00007 0.00008 0.00016 0.00013 0.00015 0.00011 0.00008 0.00009 -0.00010 -0.00008 -0.00006 -0.00017 -0.00015 -0.00012 -0.00011 -0.00009 -0.00006 -0.00004 -0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 0.00005 0.00003 0.00004 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00022 0.00019 0.00019 0.00021 0.00019 0.00018 0.00023 0.00021 0.00020 0.00005 0.00006 0.00002 0.00003 0.00004 0.00001 0.00006 0.00007 0.00003 0.00016 0.00005 -0.00003 0.00000 0.00000 -0.00007 -0.00007 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00018 0.00003 0.00012 -0.00001 0.00008 -0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00004 0.00004 -0.00004 -0.00005 0.00009 0.00013 0.00008 0.00002 -0.00019 -0.00011 0.00050 0.00058 0.00056 0.00016 0.00014 0.00019 -0.00009 -0.00010 -0.00008 0.00008 0.00006 0.00007 0.00013 0.00011 0.00012 0.00008 0.00007 0.00007 -0.00008 -0.00007 -0.00005 -0.00014 -0.00012 -0.00010 -0.00007 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00003 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00038 0.00034 0.00033 0.00035 0.00031 0.00031 0.00039 0.00035 0.00034 0.00014 0.00014 0.00011 0.00011 0.00012 0.00008 0.00015 0.00016 0.00012 4.51569 3.26383 3.88699 3.29674 3.28292 2.82831 2.82662 2.95376 2.95468 2.78956 2.09870 2.92274 2.08969 2.09644 2.92328 2.09617 2.09033 2.92561 2.09377 2.09206 2.92593 2.09241 2.09498 2.09890 2.09116 2.34386 2.88265 2.09059 2.09010 2.89178 2.09211 2.08428 2.08984 2.08417 2.08488 2.09111 2.08591 2.08403 1.72549 2.12436 1.61239 1.83666 2.06643 1.92393 1.86259 2.08538 2.13079 1.91641 1.94881 1.89223 1.94160 1.89179 1.87096 1.94980 1.91596 1.87925 1.92907 1.91189 1.87572 1.94721 1.88047 1.91660 1.91054 1.93157 1.87532 1.94484 1.90927 1.91233 1.90813 1.92333 1.86414 1.94345 1.91333 1.90862 1.92382 1.90716 1.86577 1.94320 1.90826 1.91883 1.90615 1.91895 1.86680 1.84906 1.89749 1.90128 1.95629 1.95714 1.90061 1.95609 1.90468 1.78696 1.95197 1.95344 1.90318 1.91198 1.93194 1.93739 1.89434 1.89200 1.89521 1.90903 1.93216 1.93893 1.88656 1.89542 1.90062 3.12794 3.12463 3.15657 3.14383 1.03021 -3.05694 -1.17122 -1.15717 0.97781 3.04890 -2.59783 -0.35745 1.82338 -0.71814 -3.03816 0.97979 2.98478 -1.19278 0.87612 -1.46928 0.70266 2.71770 -0.96855 -3.11489 1.13140 1.19347 -0.95286 -2.98976 -3.03241 1.10444 -0.93246 0.97177 -1.12575 3.11999 -1.19446 2.99121 0.95376 3.03590 0.93838 -1.09906 0.97121 -1.14073 3.10437 3.11007 0.99813 -1.03995 -1.10952 3.06172 1.02364 -0.97827 -3.11181 1.13113 1.10149 -1.03206 -3.07231 -3.11793 1.03172 -1.00853 -0.95874 1.14899 -3.08973 1.15386 -3.02160 -0.97713 -3.08554 -0.97782 1.06665 0.96264 -1.14633 3.09357 3.09011 0.98114 -1.06215 -1.14760 3.02661 0.98332 3.14018 -1.05466 1.05132 1.07316 -3.12168 -1.01570 -1.07093 1.01741 3.12340 -3.02356 -0.94655 1.16746 1.11420 -3.09198 -0.97797 -1.02732 1.04969 -3.11949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001401 0.000327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334841e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 14 15 15 15 16 16 16 17 17 17 3 13 3 4 5 14 15 7 8 12 18 9 19 20 10 21 22 11 23 24 11 25 26 27 28 13 16 29 30 17 31 32 33 34 35 36 37 38 2.3895 1.7271 2.0569 1.7446 1.7372 1.4967 1.4958 1.5631 1.5635 1.4762 1.1106 1.5466 1.1058 1.1094 1.5469 1.1092 1.1062 1.5482 1.108 1.1071 1.5483 1.1073 1.1086 1.1107 1.1066 1.2403 1.5254 1.1063 1.106 1.5303 1.1071 1.1029 1.1059 1.1029 1.1033 1.1066 1.1038 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 1 1 1 2 2 4 3 3 7 7 7 8 8 12 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 11 11 25 9 9 9 10 10 27 4 4 4 16 16 29 5 5 5 17 17 31 14 14 14 33 33 34 15 15 15 36 36 37 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 2 4 5 4 5 5 14 15 8 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 98.8681 121.7275 92.3814 105.2259 118.3984 110.2285 106.7208 119.484 122.0873 109.8003 111.6575 108.4163 111.2447 108.3924 107.201 111.7144 109.7748 107.6728 110.5279 109.5443 107.4722 111.5658 107.7437 109.8122 109.467 110.6706 107.4489 111.4307 109.3931 109.568 109.3274 110.1989 106.8082 111.3513 109.6252 109.3558 110.227 109.2722 106.9013 111.3367 109.335 109.9416 109.2141 109.9473 106.9601 105.9435 108.7163 108.9338 112.0884 112.1381 108.8965 112.0759 109.1281 102.3839 111.8411 111.9248 109.0448 109.548 110.6937 111.0025 108.5387 108.403 108.5876 109.3781 110.7054 111.0924 108.0917 108.5991 108.8989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 6 1 6 12 13 12 13 12 13 23 2 23 -1 -1 -2 179.2184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0278 180.8551 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 13 13 13 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 8 8 8 12 12 12 18 18 18 7 7 7 12 12 12 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 6 6 6 4 4 4 5 5 5 14 14 14 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 4 5 7 8 18 14 14 14 15 15 15 16 29 30 17 31 32 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 59.0245 -175.1473 -67.1031 -66.3064 56.0169 174.6848 -148.8458 -20.4697 104.4788 -41.1748 -174.107 56.1058 171.0064 -68.3496 50.1871 -84.1785 40.2649 155.717 -55.4982 -178.4734 64.8206 68.3737 -54.6016 -171.3076 -173.7489 63.2758 -53.4302 55.6829 -64.4969 178.7647 -68.4295 171.3907 54.6524 173.9484 53.7686 -62.9697 55.6481 -65.3565 177.8689 178.1939 57.1893 -59.5852 -63.5689 175.4265 58.652 -56.0534 -178.2959 64.8059 63.1081 -59.1344 -176.0326 -178.6448 59.1127 -57.7855 -54.9315 65.8321 -177.0279 66.1115 -173.1249 -55.9849 -176.7878 -56.0242 61.1158 55.1556 -65.6789 177.2487 177.0499 56.2154 -60.857 -65.7527 173.4128 56.3404 179.8976 -60.4469 60.2173 61.4674 -178.8771 -58.2129 -61.3818 58.2736 178.9378 -173.245 -54.2416 66.8844 63.8325 -177.1641 -56.0381 -58.8697 60.1337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.2309609999998 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4.188228 5.042216 1.778371 0.000000 6.174333 5.853310 5.797106 7.423987 4.880743 3.528664 3.990596 2.183936 3.517648 1.107254 2.192908 4.093483 4.856308 8.424911 5.265144 9.760235 6.681888 4.345641 5.041267 4.197890 2.509884 2.526544 3.854833 4.359078 0.000000 4.494322 4.243428 4.069889 5.733978 3.393012 2.847635 3.404439 2.181471 2.841372 1.108618 2.181625 2.807475 3.305778 6.769433 4.004015 8.093424 5.480311 3.863421 4.238081 4.065238 3.096317 2.514604 2.680869 3.852767 1.780109 0.000000 6.954243 6.094609 6.691599 8.434382 6.351042 3.432763 2.844488 2.840257 2.183831 2.182412 1.110693 4.440036 5.441620 9.304056 7.096381 10.712083 8.558053 4.211304 3.850394 2.663993 2.653456 3.845709 3.094776 2.498475 2.498474 3.094063 0.000000 6.347487 4.689483 5.526043 7.245200 5.181337 4.008635 3.514214 3.513861 2.188604 2.188828 1.106593 4.467249 5.138454 7.937938 6.169796 9.408235 7.517174 5.033793 4.357634 3.841152 3.835270 4.359883 2.492585 2.538417 2.537494 2.494529 1.781923 0.000000 5.051343 3.669809 3.094497 2.127597 3.643369 8.396253 8.746497 8.599647 7.974550 7.807611 8.176512 7.169928 6.207387 1.106293 4.407601 2.195444 3.988907 9.249750 8.815761 9.802036 9.667818 8.570830 6.926191 8.537021 8.265790 6.722802 9.278883 7.802945 0.000000 4.562622 3.067975 2.955209 2.130196 4.246482 8.005165 8.154907 8.515448 7.459499 7.846323 7.991715 6.747020 5.757193 1.106032 5.210456 2.195862 5.159287 8.812991 8.014559 9.242420 9.564563 8.635924 6.355957 7.896681 8.508210 6.825394 9.091616 7.705038 1.799927 0.000000 2.817519 4.816446 2.940630 3.449305 2.132701 5.203970 6.338863 5.127159 6.257987 5.021388 6.179710 4.049558 3.272826 4.828472 1.107096 5.581650 2.197248 5.752545 6.681526 7.238345 6.190871 4.579024 5.589459 7.278115 5.400790 4.072024 7.116332 6.401672 4.950419 5.462628 0.000000 4.327622 5.091091 3.642483 4.390886 2.040000 5.602321 6.655407 5.041327 6.302558 4.560836 5.800854 4.788988 4.364030 5.491424 1.102950 6.438416 2.195130 6.298707 7.239025 7.438681 6.016859 4.496441 5.756749 7.306993 4.594579 3.644311 6.676874 5.833047 5.249758 6.129619 1.799735 0.000000 6.166707 5.547241 4.931062 3.387790 5.849501 10.147347 10.490425 10.599796 9.893084 10.003128 10.341112 8.786765 7.666234 2.163059 6.339866 1.105896 5.669844 10.868248 10.343997 11.589840 11.689183 10.537608 8.798085 10.397455 10.571683 8.926034 11.450907 10.060109 2.541491 2.541534 6.606967 7.329253 0.000000 4.862424 5.242479 4.275147 2.661297 5.440112 9.109501 9.540909 9.729954 9.179829 9.370110 9.777930 7.680454 6.490061 2.175388 5.800852 1.102896 5.349801 9.705506 9.297025 10.649008 10.820600 9.630330 8.102418 9.748398 10.049066 8.325132 10.874423 9.683952 3.108777 2.537794 5.771365 6.880902 1.793034 0.000000 5.325807 5.618820 4.377139 2.664123 4.991001 9.458177 10.053653 9.808343 9.605981 9.342987 9.933908 8.057425 6.895225 2.179566 5.100290 1.103275 4.242570 10.106492 9.997280 11.140699 10.916512 9.577147 8.559796 10.276327 9.850771 8.246758 11.035813 9.766737 2.541696 3.112085 5.296075 6.118786 1.791813 1.791455 0.000000 5.055626 6.381235 4.555611 4.287765 3.454651 7.659227 8.785536 7.330693 8.534531 7.023081 8.227202 6.587356 5.812555 5.219218 2.165615 5.595951 1.106573 8.210061 9.190885 9.650508 8.329833 6.671236 7.842730 9.521529 7.108632 6.068020 9.146584 8.242288 5.001860 6.178223 2.555860 2.522866 6.463019 6.078875 4.888495 0.000000 5.261259 5.390898 3.925854 3.721920 2.734704 7.790366 8.666126 7.430797 8.109443 6.768447 7.753845 6.748310 5.997164 4.293656 2.180486 4.947170 1.103816 8.538324 9.095096 9.566534 8.447452 6.988912 7.338657 8.987758 6.835056 5.737628 8.730957 7.539592 3.762354 5.203929 3.111546 2.549647 5.650649 5.675145 4.402082 1.789282 0.000000 4.132453 5.187356 3.336428 2.610427 2.838474 7.516227 8.442284 7.490300 8.099508 7.096148 8.060112 6.255937 5.271264 3.476521 2.184617 3.827118 1.102825 8.145371 8.678216 9.425111 8.571269 7.034689 7.238389 8.993206 7.405278 6.031207 9.086910 8.011821 3.404349 4.467965 2.530676 3.111497 4.737195 4.317687 3.214816 1.794207 1.795330 0.000000 0.5562607 0.1804518 0.1723028 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 58387 LenC2= 10535 LenP2D= 31187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.41D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1755.98135636352 -1755.57693179504 0.404424568488 -1756.32682857794 -0.749896782907 -1756.38502928649 -0.058200708548 -1756.50715952338 -0.122130236889 -1756.51862097498 -0.011461451601 -1756.51925129580 -0.000630320823 -1756.51934740300 -0.000096107198 -1756.51936030358 -0.000012900579 -1756.51946669290 -0.000106389321 -1756.51946556835 0.000001124550 -1756.51946732872 -0.000001760367 -1756.51946744591 -0.000000117194 -1756.51946756560 -0.000000119686 -1756.51946757095 -0.000000005355 -1756.51946757133 -0.000000000372 -1756.51946757142 -0.000000000097 -1756.51946757146 -0.000000000034 -1756.51946757 18 1.751555042044e+03 -7.603405406198e+03 2.366463224730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51086441e-01 5.39197637e-01 8.09757155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031377338 -0.045199813 0.040316499 0.025009882 -0.002745400 -0.077020163 -0.004751883 0.007241609 0.000844642 -0.028584230 -0.004939305 0.007367564 0.013053200 0.026441177 0.008209590 0.013836377 -0.008460487 0.006226053 0.003143483 -0.007731001 -0.004825744 0.004637462 0.003658361 0.007148163 -0.004964540 -0.000745975 -0.006704003 -0.002754926 0.006500721 0.001227791 -0.001707634 0.006192981 -0.005739889 0.033744530 -0.002096268 -0.001066191 0.000986515 -0.003880565 0.004701983 -0.015238200 -0.002131365 0.000234408 0.010629674 0.019092833 0.013188449 -0.008227911 -0.001054823 -0.000509931 -0.011719570 -0.000956486 0.003245303 -0.004245596 0.005574555 -0.004731942 -0.000200961 -0.000294511 0.000965905 0.002163572 0.001214408 0.000678122 0.001680066 -0.000568176 -0.001513097 -0.000539594 -0.000735086 0.000885367 0.002092962 0.000219341 0.001227677 0.001158254 -0.001030032 -0.001020491 0.001145590 0.000969953 0.001038465 0.000594262 -0.001169965 -0.000376137 0.003015236 -0.001040343 0.000851116 -0.000094987 0.000313214 -0.000221016 0.000146316 -0.000051847 -0.002981252 0.000414212 0.002988048 0.000623197 -0.000410418 -0.001171546 0.000552339 -0.005195243 -0.003432048 0.006614917 -0.004086216 0.002052895 -0.004325842 0.001356789 -0.002815560 -0.001883261 0.000508870 0.004145788 0.002799264 0.001306354 0.003097574 0.006005469 0.001654571 0.004337336 -0.002688525 0.001821068 -0.001790194 0.000655203 0.077020163 0.012018761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.56518435348 -1756.56519313464 -0.000008781157 -1756.56519297099 0.000000163649 -1756.56519318270 -0.000000211712 -1756.56519319258 -0.000000009880 -1756.56519319660 -0.000000004024 -1756.56519319711 -0.000000000505 -1756.56519319718 -0.000000000074 -1756.56519319715 0.000000000033 -1756.56519320 9 1.749997721451e+03 -7.445279519286e+03 2.288553467823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.40966 -0.26779 -0.02458 0.47728 -0.29882 -0.58228 -0.01187 0.53647 -0.56616 -0.19711 -0.18502 -0.19674 -0.10929 -0.23789 0.23727 -0.30247 -0.15851 0.00915 -0.09782 -0.88498 -0.31398 0.85452 -0.16063 -0.08003 -0.74714 -0.03718 -0.52785 0.58625 -0.93877 1.78235 -0.43512 -0.01170 -0.01912 0.19996 -0.17464 0.53340 -0.12529 0.01367 -0.03733 0.09254 0.24650 -0.10818 -0.04139 -0.03632 0.01113 0.00760 -0.02969 0.01052 0.03934 -0.04495 -0.05590 -0.02791 0.00137 0.00071 0.04122 -0.10134 -0.00452 -0.06265 -0.01229 -0.10495 0.05701 0.00242 -0.01380 0.00728 -0.00787 -0.00488 0.01300 -0.01045 -0.00506 0.00072 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74113 1.22720 0.97986 1.00558 1.09861 0.89436 1.79001 1.79887 1.80374 0.21198 0.21136 0.21037 0.59458 0.69348 0.76037 0.33387 0.73633 0.81106 0.74115 1.22720 0.97906 1.00884 1.08824 0.92369 1.80326 1.80466 1.78478 0.21103 0.21094 0.21373 0.74683 0.76341 0.51691 0.88627 0.90750 0.38780 0.74244 1.22701 0.95765 1.02385 1.03350 0.60762 1.82673 1.82707 1.83083 0.16661 0.16673 0.16357 0.51096 0.51020 0.58516 0.34744 0.43166 0.42542 1.13250 0.85933 0.94172 0.96533 0.95580 1.28563 1.13397 0.28301 0.51625 0.42209 1.13253 0.85928 0.94875 0.94308 1.26037 1.08861 1.02121 0.50223 0.40223 0.28175 1.17431 0.81411 0.72589 0.61874 0.83190 0.90085 0.90055 0.06102 0.07720 0.07561 1.17432 0.81422 0.72435 0.64216 0.90601 0.90397 0.83661 0.19145 0.16863 0.05253 1.17433 0.81422 0.72446 0.64198 0.90342 0.83862 0.90362 0.19245 0.05293 0.17020 1.17428 0.81426 0.72146 0.63441 0.91978 0.85032 0.88898 0.20594 0.05075 0.14828 1.17429 0.81426 0.72180 0.63412 0.91709 0.88639 0.85373 0.20567 0.14647 0.05450 1.17431 0.81428 0.72332 0.62203 0.90051 0.87780 0.87312 0.17950 0.11083 0.10464 1.17458 0.81381 0.75831 0.31030 0.94433 0.77148 0.79580 -0.23537 0.11899 0.13018 1.17433 0.81398 0.70837 0.76118 0.91416 0.84417 0.84107 -0.03177 0.28739 0.28660 1.17448 0.81426 0.75240 0.59815 0.77796 0.95359 0.82940 0.03246 0.17064 0.11178 1.17447 0.81419 0.75289 0.60114 0.93610 0.96652 0.66022 0.11640 0.16305 0.04672 1.17423 0.81437 0.72776 0.67548 0.86612 0.93147 0.91967 0.12186 0.22138 0.19882 1.17423 0.81441 0.72781 0.67619 0.87533 0.92524 0.91905 0.13164 0.20932 0.20007 0.50966 0.26755 0.51411 0.27355 0.51353 0.29441 0.51341 0.29246 0.51448 0.27822 0.51083 0.25379 0.51502 0.28820 0.51515 0.28963 0.51161 0.25769 0.51368 0.30496 0.51484 0.27747 0.51463 0.26344 0.51148 0.25035 0.51024 0.26028 0.51373 0.25361 0.50608 0.28106 0.50797 0.25504 0.50872 0.26276 0.50646 0.27999 0.50830 0.26344 0.50737 0.24163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.097261 -0.205281 0.615525 -0.495621 -0.440032 -0.180188 -0.414257 -0.416232 -0.408469 -0.408347 -0.380356 0.417586 -0.599483 -0.215116 -0.231716 -0.651154 -0.653283 0.222788 0.212335 0.192057 0.194133 0.207299 0.235379 0.196775 0.195222 0.230696 0.181364 0.207693 0.221929 0.238171 0.229472 0.232656 0.212862 0.236990 0.228523 0.213557 0.228258 0.251002 0.00000 -3.39035034e-01 5.68929945e-01 8.12232938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8617 1.4461 2.0645 2.6638 -101.7737 -127.3732 -126.1603 -6.3994 2.2684 5.2812 16.6620 -8.9374 -7.7246 -6.3994 2.2684 5.2812 -12.1105 10.7452 12.0477 12.4498 3.5602 -18.4052 8.6009 13.0479 8.3161 -5.4012 -6004.6541 -1319.5339 -1511.1760 290.7869 233.3732 371.6703 -52.9393 68.5970 -40.6355 -1288.0183 -1326.6234 -457.4659 -29.4363 26.5137 107.9004 0 -1756.5651932 4.075E-9 7.409E-6 12.3878043,-6.6447713,-5.743033,-4.7577855,1.68647,3.9264512 C01 [X(C12H21O2P1S2)] -0.339035 0.5689299 0.8122329 @ -0.000006243 -0.000012548 0.000010909 0.000001156 -0.000017796 -0.000001061 0.000009680 0.000011451 0.000012553 -0.000020994 -0.000000734 -0.000010144 -0.000014732 0.000017712 0.000004256 0.000000983 0.000004842 -0.000001910 -0.000003851 -0.000002852 0.000009462 -0.000001722 0.000003999 -0.000001934 0.000001324 -0.000004933 0.000002057 0.000003701 -0.000000097 -0.000004206 -0.000001024 -0.000006706 -0.000003468 -0.000009747 -0.000002072 0.000008985 0.000020513 0.000008055 0.000000582 0.000021272 -0.000005882 0.000010091 0.000014196 -0.000005486 -0.000023634 -0.000004584 0.000005833 0.000006212 0.000004062 0.000005331 0.000001260 -0.000000954 0.000005640 0.000007128 0.000000961 -0.000004636 0.000006213 -0.000001242 -0.000003569 0.000002972 -0.000000460 0.000005014 -0.000001571 0.000002811 0.000007823 -0.000000293 -0.000000352 -0.000007065 0.000000828 -0.000002882 -0.000009187 0.000001714 -0.000001059 0.000001756 -0.000009145 0.000000117 0.000000866 -0.000004883 -0.000002597 -0.000003990 -0.000005037 -0.000001502 -0.000007365 -0.000008087 -0.000002338 -0.000005405 0.000000402 -0.000005472 -0.000007094 0.000002190 0.000000166 0.000010012 -0.000000793 0.000001388 0.000008462 -0.000004328 -0.000000074 -0.000009576 0.000004250 0.000001909 -0.000003726 0.000009833 -0.000001727 -0.000000116 0.000002055 0.000001332 0.000011878 -0.000009078 -0.000000485 0.000004238 -0.000011074 -0.000001533 0.000007925 -0.000003307 271.2309609999998 AuxInfo=1/0/N:11,9,10,7,8,12,13,6,1;16,17,14,15,4,5,3,2/E:(2,3)(4,5);(1,2)(3,4)(5,6)/CRV:6.2,7.2,9.1;8.1/rA:38S1S1POOCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s8;s9s10;s6;s1s12;s4;s5;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000183217 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H21O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.2309609999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,13,6,1;16,17,14,15,4,5,3,2/E:(2,3)(4,5);(1,2)(3,4)(5,6)/CRV:6.2,7.2,9.1;8.1/rA:38S1S1POOCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s8;s9s10;s6;s1s12;s4;s5;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3891.inp" -scrdir="/scratch/" chk=000183217-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 000183217 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 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000075 0.085108 0.027610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.287149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.1631139956 236 528 236 78 78 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.2309609999998 AuxInfo=1/0/N:11,9,10,7,8,12,13,6,1;16,17,14,15,4,5,3,2/E:(2,3)(4,5);(1,2)(3,4)(5,6)/CRV:6.2,7.2,9.1;8.1/rA:38S1S1POOCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s8;s9s10;s6;s1s12;s4;s5;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887179 0.000000 2.389515 2.056923 0.000000 3.016568 3.269206 1.744557 0.000000 3.302760 3.117700 1.737247 2.793820 0.000000 4.443117 5.581933 5.329025 6.867821 5.336016 0.000000 5.216104 5.476047 5.785195 7.400501 6.031984 1.563064 0.000000 5.204867 5.987632 5.678392 7.270391 5.200405 1.563543 2.558038 0.000000 5.351549 4.528241 5.249087 6.952064 5.442636 2.573742 1.546647 2.989317 0.000000 5.334745 5.129966 5.125136 6.807367 4.497878 2.572107 2.988506 1.546931 2.557058 0.000000 5.981562 5.013814 5.590718 7.334478 5.299985 3.010522 2.557091 2.556256 1.548169 1.548341 0.000000 2.967335 4.652768 4.076058 5.501334 4.291676 1.476171 2.515024 2.509264 3.110742 3.101670 3.704027 0.000000 1.727116 4.107116 3.156762 4.395594 3.630516 2.716362 3.597465 3.584613 3.940117 3.923027 4.567741 1.240325 0.000000 4.402302 3.538683 2.802479 1.496712 3.799498 8.086276 8.434876 8.477934 7.802323 7.843007 8.193464 6.775394 5.722882 0.000000 3.536246 4.551340 2.831307 3.352573 1.495816 5.702280 6.707407 5.438016 6.379076 5.022162 6.131960 4.648118 3.958648 4.526858 0.000000 5.136434 4.998464 4.068755 2.412749 5.005282 9.218189 9.657382 9.679126 9.155794 9.172764 9.603302 7.828270 6.679370 1.525423 5.405906 0.000000 4.445477 5.329138 3.566038 3.340803 2.509922 7.205369 8.192175 6.962145 7.815507 6.509557 7.578624 6.082001 5.259181 4.240781 1.530256 4.807320 0.000000 4.906034 6.555319 6.158490 7.584034 6.199599 1.110585 2.184808 2.184913 3.516538 3.515501 3.984976 2.093349 3.232057 8.868227 6.390076 9.900921 7.861460 0.000000 5.092909 5.521581 5.880563 7.382758 6.421680 2.198988 1.105812 3.520344 2.194178 3.996535 3.518959 2.733384 3.616142 8.381306 7.136588 9.526259 8.563773 2.538133 0.000000 6.265227 6.498585 6.853866 8.486657 6.984537 2.174112 1.109389 2.803701 2.184233 3.377727 2.827728 3.441366 4.602681 9.523078 7.599417 10.758489 9.109372 2.442560 1.786120 0.000000 6.256555 6.938046 6.761588 8.371281 6.269306 2.175366 2.801992 1.109248 3.372620 2.183378 2.821535 3.438018 4.593383 9.560479 6.490713 10.777554 8.005877 2.445854 3.808023 2.590023 0.000000 5.077171 6.368712 5.705131 7.163614 5.034525 2.200147 3.520911 1.106155 4.000165 2.196503 3.520002 2.727040 3.597789 8.460214 4.966040 9.568770 6.448234 2.536877 4.367263 3.808092 1.786017 0.000000 4.520269 3.452828 4.235062 5.915791 4.623470 2.854762 2.181227 3.412009 1.107975 2.844907 2.181711 2.824479 3.333104 6.721670 5.681448 8.075288 7.048118 3.869720 2.508474 3.096432 4.066415 4.250913 0.000000 6.200744 4.938926 5.986264 7.652346 6.313956 3.528885 2.182813 3.988817 1.107070 3.517184 2.192260 4.104981 4.880609 8.363962 7.357060 9.736590 8.751167 4.344599 2.526016 2.506781 4.188227 5.042216 1.778371 0.000000 6.174333 5.853310 5.797107 7.423987 4.880743 3.528664 3.990596 2.183936 3.517648 1.107254 2.192909 4.093483 4.856307 8.424911 5.265144 9.760235 6.681888 4.345642 5.041267 4.197890 2.509884 2.526544 3.854833 4.359078 0.000000 4.494323 4.243428 4.069889 5.733978 3.393013 2.847635 3.404438 2.181471 2.841372 1.108618 2.181624 2.807474 3.305778 6.769434 4.004016 8.093424 5.480311 3.863422 4.238081 4.065238 3.096316 2.514604 2.680869 3.852767 1.780108 0.000000 6.954243 6.094609 6.691600 8.434382 6.351042 3.432763 2.844488 2.840257 2.183831 2.182413 1.110693 4.440036 5.441620 9.304056 7.096381 10.712083 8.558053 4.211305 3.850394 2.663992 2.653456 3.845710 3.094775 2.498475 2.498475 3.094063 0.000000 6.347487 4.689482 5.526043 7.245199 5.181336 4.008635 3.514214 3.513860 2.188604 2.188828 1.106592 4.467248 5.138453 7.937938 6.169796 9.408235 7.517173 5.033794 4.357634 3.841152 3.835269 4.359883 2.492585 2.538418 2.537494 2.494529 1.781923 0.000000 5.051343 3.669809 3.094497 2.127597 3.643368 8.396252 8.746497 8.599647 7.974550 7.807610 8.176512 7.169928 6.207387 1.106294 4.407601 2.195444 3.988908 9.249750 8.815761 9.802036 9.667819 8.570830 6.926191 8.537021 8.265790 6.722803 9.278883 7.802944 0.000000 4.562622 3.067976 2.955208 2.130196 4.246481 8.005164 8.154906 8.515447 7.459499 7.846323 7.991715 6.747020 5.757193 1.106032 5.210456 2.195862 5.159287 8.812991 8.014559 9.242420 9.564563 8.635923 6.355957 7.896681 8.508210 6.825394 9.091615 7.705037 1.799927 0.000000 2.817519 4.816447 2.940630 3.449304 2.132701 5.203970 6.338863 5.127159 6.257987 5.021387 6.179710 4.049558 3.272826 4.828471 1.107095 5.581649 2.197248 5.752545 6.681526 7.238346 6.190871 4.579023 5.589460 7.278115 5.400790 4.072025 7.116333 6.401672 4.950418 5.462628 0.000000 4.327623 5.091092 3.642484 4.390887 2.040001 5.602321 6.655407 5.041327 6.302558 4.560836 5.800854 4.788988 4.364030 5.491425 1.102951 6.438416 2.195130 6.298707 7.239025 7.438681 6.016859 4.496441 5.756749 7.306993 4.594579 3.644312 6.676875 5.833047 5.249758 6.129619 1.799735 0.000000 6.166707 5.547241 4.931061 3.387790 5.849501 10.147346 10.490424 10.599796 9.893083 10.003127 10.341111 8.786765 7.666234 2.163058 6.339866 1.105895 5.669845 10.868247 10.343997 11.589840 11.689183 10.537607 8.798085 10.397455 10.571683 8.926034 11.450907 10.060109 2.541491 2.541534 6.606967 7.329254 0.000000 4.862424 5.242478 4.275146 2.661297 5.440112 9.109500 9.540908 9.729954 9.179828 9.370110 9.777930 7.680454 6.490061 2.175387 5.800852 1.102895 5.349801 9.705506 9.297025 10.649008 10.820599 9.630329 8.102418 9.748397 10.049065 8.325132 10.874422 9.683951 3.108776 2.537793 5.771365 6.880902 1.793033 0.000000 5.325807 5.618820 4.377139 2.664123 4.991001 9.458177 10.053653 9.808343 9.605981 9.342987 9.933908 8.057425 6.895225 2.179566 5.100290 1.103275 4.242571 10.106492 9.997281 11.140699 10.916512 9.577147 8.559796 10.276327 9.850771 8.246759 11.035814 9.766737 2.541696 3.112085 5.296075 6.118787 1.791813 1.791455 0.000000 5.055627 6.381236 4.555611 4.287765 3.454651 7.659227 8.785536 7.330694 8.534531 7.023081 8.227202 6.587356 5.812555 5.219218 2.165616 5.595951 1.106573 8.210062 9.190885 9.650509 8.329834 6.671236 7.842730 9.521529 7.108632 6.068021 9.146585 8.242288 5.001860 6.178223 2.555860 2.522866 6.463019 6.078874 4.888495 0.000000 5.261260 5.390899 3.925854 3.721920 2.734705 7.790366 8.666126 7.430798 8.109444 6.768447 7.753846 6.748310 5.997164 4.293656 2.180486 4.947169 1.103817 8.538324 9.095096 9.566534 8.447453 6.988912 7.338658 8.987758 6.835056 5.737628 8.730957 7.539592 3.762353 5.203929 3.111546 2.549648 5.650649 5.675144 4.402082 1.789283 0.000000 4.132453 5.187357 3.336428 2.610427 2.838474 7.516227 8.442284 7.490300 8.099508 7.096148 8.060112 6.255937 5.271264 3.476522 2.184617 3.827118 1.102825 8.145371 8.678217 9.425111 8.571270 7.034689 7.238389 8.993206 7.405278 6.031207 9.086910 8.011820 3.404349 4.467966 2.530676 3.111498 4.737195 4.317687 3.214816 1.794206 1.795330 0.000000 C12H21O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.2309609999998 AuxInfo=1/0/N:11,9,10,7,8,12,13,6,1;16,17,14,15,4,5,3,2/E:(2,3)(4,5);(1,2)(3,4)(5,6)/CRV:6.2,7.2,9.1;8.1/rA:38S1S1POOCCCCCCC2C2CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s8;s9s10;s6;s1s12;s4;s5;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562606 0.1804518 0.1723028 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= 58387 LenC2= 10535 LenP2D= 31187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.41D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1756.02267340181 -1756.13524395953 -0.112570557716 -1756.31048927066 -0.175245311126 -1755.44377517944 0.866714091213 -1756.46484028308 -1.021065103643 -1756.53286185947 -0.068021576386 -1756.56227442977 -0.029412570294 -1756.56470172278 -0.002427293010 -1756.56484993469 -0.000148211911 -1756.56488811897 -0.000038184287 -1756.56489548425 -0.000007365273 -1756.56502690647 -0.000131422220 -1756.56502595291 0.000000953552 -1756.56502758808 -0.000001635162 -1756.56502796475 -0.000000376672 -1756.56502797977 -0.000000015026 -1756.56502798296 -0.000000003184 -1756.56502798326 -0.000000000299 -1756.56502798336 -0.000000000101 -1756.56502798333 0.000000000030 -1756.56502798334 -0.000000000007 -1756.56502798 21 1.749998126683e+03 -7.445279510907e+03 2.288553242245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.09D+02 1.08D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.64D+02 3.99D+00. 114 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.46D+00 1.38D-01. 114 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.13D-04 2.63D-03. 64 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.02D-08 2.67D-05. 6 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.83D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.09D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.471 4.879 187.509 11.321 14.541 171.448 459.017 5.647 379.447 19.106 88.533 373.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.200S 2017-10-16T01:25:56.000+02:00 -88.12485 -88.06993 -76.49196 -18.80304 -18.80263 -9.96449 -9.96234 -9.92692 -9.92420 -9.91582 -9.90013 -9.89541 -9.89461 -9.89217 -9.88241 -9.88089 -9.87927 -7.72446 -7.67039 -6.46226 -5.74725 -5.74377 -5.73339 -5.69684 -5.68358 -5.68227 -4.67923 -4.67851 -4.67725 -0.96054 -0.93289 -0.76016 -0.73802 -0.71190 -0.69348 -0.68486 -0.66810 -0.66296 -0.63608 -0.58702 -0.57007 -0.55422 -0.54008 -0.52238 -0.49686 -0.46782 -0.43653 -0.43325 -0.42914 -0.42491 -0.40900 -0.39371 -0.38903 -0.38709 -0.38336 -0.37500 -0.35369 -0.35162 -0.34558 -0.33801 -0.33495 -0.33359 -0.33029 -0.32707 -0.31936 -0.30291 -0.29718 -0.29223 -0.28834 -0.27315 -0.26887 -0.25952 -0.25733 -0.25303 -0.23426 -0.21874 -0.21483 -0.19732 -0.12390 -0.04629 -0.02847 -0.00519 0.02075 0.02577 0.03958 0.07736 0.08369 0.08547 0.09291 0.09951 0.10749 0.10952 0.11410 0.11529 0.11778 0.12791 0.13754 0.14847 0.15446 0.16147 0.16212 0.16950 0.17194 0.17405 0.17832 0.18190 0.18791 0.19050 0.19210 0.19289 0.19755 0.20483 0.20608 0.22011 0.22217 0.22386 0.23562 0.24264 0.24634 0.25395 0.26138 0.26859 0.27276 0.28097 0.28614 0.29230 0.29337 0.31028 0.31188 0.32267 0.33298 0.33943 0.34161 0.34617 0.35202 0.36428 0.37717 0.37882 0.41175 0.41570 0.43136 0.43984 0.44374 0.45171 0.45779 0.46793 0.47000 0.49137 0.49755 0.50411 0.50980 0.53192 0.54655 0.57775 0.58577 0.59354 0.60475 0.61132 0.63297 0.63968 0.64312 0.68419 0.70672 0.71694 0.72643 0.75618 0.77105 0.79861 0.83205 0.84697 0.85323 0.86910 0.87596 0.88891 0.90561 0.93962 0.95060 0.95312 0.97250 0.98896 0.99411 1.01352 1.03380 1.03874 1.05106 1.06020 1.07449 1.07699 1.08264 1.09636 1.10705 1.12914 1.13601 1.15027 1.15734 1.17177 1.20497 1.21337 1.22388 1.24280 1.26480 1.28273 1.31259 1.41218 1.44009 1.52090 1.60695 4.61141 4.63816 4.73181 5.10608 5.12538 5.13169 5.15326 5.20703 5.22305 6.21870 7.27771 7.48639 22.38099 22.46807 22.47640 22.52324 22.60435 22.60809 22.61969 22.62277 22.67375 22.67657 22.68203 22.82934 41.42376 41.47354 166.57544 191.46535 191.74316 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.097160 -0.205446 0.615814 -0.495659 -0.440056 -0.179891 -0.414561 -0.416007 -0.408237 -0.408511 -0.380337 0.417437 -0.599356 -0.215214 -0.231647 -0.651161 -0.653389 0.222769 0.212382 0.192057 0.194033 0.207257 0.235345 0.196734 0.195245 0.230712 0.181340 0.207680 0.221947 0.238170 0.229446 0.232668 0.212870 0.236992 0.228531 0.213562 0.228284 0.251039 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 S S P O O C C C C C C C C C C C C 0.097160 -0.205446 0.615814 -0.495659 -0.440056 0.042878 -0.010122 -0.014718 0.023842 0.017446 0.008682 0.417437 -0.599356 0.244903 0.230468 0.027231 0.039496 0.00000 -4.51901043e-01 9.26135670e-01 -1.91838730e-01 2.71470723e+02 4.87878730e+00 1.87508585e+02 1.13210831e+01 1.45409876e+01 1.71447811e+02 -16.5538 -15.1055 -4.5278 -0.0016 0.0011 0.0014 9.6719 12.2729 23.2894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.4563 10.5494 23.0725 26.6165 34.9234 44.4913 62.9131 75.2627 94.2237 105.3631 127.3244 147.3612 167.9732 192.4731 219.0383 228.2928 233.6922 238.8252 267.2202 273.7786 295.4608 312.6410 321.7542 358.7199 401.2584 406.7839 420.1301 422.6411 472.7941 513.5994 519.3436 543.6250 634.9540 672.6817 684.9438 782.9318 784.8423 800.2658 805.9116 837.2731 850.3789 858.3457 862.4727 864.3734 929.9142 991.0112 1005.0866 1007.5557 1014.1573 1042.3162 1053.2940 1082.8203 1091.8660 1102.1458 1106.4613 1127.5696 1128.4756 1137.2705 1148.3293 1223.8529 1244.9264 1248.4128 1265.0866 1266.2282 1273.8136 1302.2872 1325.3028 1341.2461 1342.7665 1345.7705 1347.4453 1348.0569 1355.2199 1391.2991 1394.4800 1455.6947 1457.5375 1459.5152 1461.1801 1461.8363 1466.8736 1470.7023 1474.3328 1478.7289 1485.7869 1489.3303 2183.9759 2959.6672 2960.5417 2973.6863 2977.0149 2981.6023 2984.5432 2988.8113 2992.1385 2996.1139 3002.2653 3032.2166 3034.4136 3041.9987 3045.6605 3052.5436 3057.4997 3076.9588 3084.2188 3091.1835 3110.3937 3110.8041 3.7432 4.5957 2.8155 2.4889 3.8460 2.8917 4.1830 3.6696 4.6419 5.1616 7.2946 3.8181 5.1023 7.6112 2.4578 3.0378 1.4414 1.2645 3.3909 3.3188 4.5351 3.8325 6.0614 1.7854 6.0471 3.6273 3.6214 7.2284 2.5964 2.4122 4.4685 9.1793 7.8283 8.6361 2.9518 1.5355 3.6494 1.1258 1.0917 2.1621 3.9782 1.7076 2.4203 4.1108 1.3762 2.9093 2.6656 2.2625 2.4954 1.5593 1.8963 1.7758 2.1688 2.2106 1.0883 1.4102 1.8214 1.5062 1.5687 1.3166 1.4266 1.1525 1.1312 1.2698 1.2798 1.6170 1.3135 1.3719 1.2403 1.3809 1.4603 1.2638 1.4695 1.2248 1.2394 1.0846 1.0403 1.0429 1.0774 1.0864 1.0854 1.0818 1.0576 1.0901 1.0714 1.0538 11.9354 1.0756 1.0648 1.0620 1.0618 1.0616 1.0701 1.0364 1.0476 1.0449 1.0617 1.0953 1.0994 1.1000 1.1022 1.1029 1.1084 1.1028 1.0972 1.0980 1.1023 1.1029 0.0003 0.0003 0.0009 0.0010 0.0028 0.0034 0.0098 0.0122 0.0243 0.0338 0.0697 0.0488 0.0848 0.1661 0.0695 0.0933 0.0464 0.0425 0.1427 0.1466 0.2333 0.2207 0.3697 0.1354 0.5736 0.3536 0.3766 0.7607 0.3420 0.3749 0.7101 1.5983 1.8595 2.3024 0.8159 0.5546 1.3244 0.4248 0.4178 0.8930 1.6950 0.7413 1.0607 1.8096 0.7012 1.6835 1.5866 1.3533 1.5122 0.9981 1.2395 1.2267 1.5234 1.5821 0.7850 1.0563 1.3666 1.1478 1.2188 1.1619 1.3027 1.0583 1.0667 1.1995 1.2235 1.6157 1.3593 1.4540 1.3176 1.4735 1.5621 1.3531 1.5902 1.3969 1.4200 1.3542 1.3021 1.3089 1.3553 1.3679 1.3760 1.3786 1.3544 1.4045 1.3935 1.3772 33.5415 5.5514 5.4988 5.5332 5.5442 5.5602 5.6158 5.4547 5.5257 5.5263 5.6381 5.9334 5.9644 5.9972 6.0240 6.0547 6.1047 6.1514 6.1491 6.1818 6.2833 6.2884 0.1222 1.6803 1.9024 0.6835 0.6858 0.8008 0.1695 0.5168 3.1881 0.2134 1.0632 2.4576 6.0815 1.7257 1.3014 2.3889 2.4702 0.2972 17.7237 5.4589 3.1886 3.0336 1.3175 1.3239 6.4213 1.4078 4.2412 39.6808 0.1932 5.7691 0.2252 95.4146 79.2204 90.7748 1.2755 0.1716 1.3399 5.3941 3.9830 0.7704 114.5676 10.6043 5.8307 219.9734 6.8617 4.2198 116.2264 19.2626 142.7907 0.1506 0.2058 0.1816 6.4299 17.6811 0.0100 3.6714 1.6879 6.6741 0.7204 1.0034 0.4210 1.9648 0.1792 2.0418 1.5964 9.9566 0.0034 2.7523 12.0446 16.8301 1.2618 9.1457 1.1823 29.1159 28.2141 7.6324 13.7996 12.0232 4.4355 5.4223 7.6995 16.2413 8.2622 2.3261 13.7735 10.8656 43.6298 10.2314 44.1831 10.8496 36.1210 44.5713 73.3893 22.0544 16.9988 36.7949 18.3104 49.3564 65.4783 20.8535 21.4200 107.0200 11.5744 2.1430 25.3027 25.6121 29.9048 27.5732 16 16 15 8 8 6 6 6 6 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