Gaussian 09 GINC-KIMIK2020 CBGUSER 000048750 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.21569999999986 0 1 AuxInfo=1/0/N:19,15,18,8,16,14,12,13,9,10,11,17,7,5,6,2,3,4,1/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;;s1s12;s12;s8;s14;s4s5s6;s16;s18;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s5;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8915.inp" -scrdir="/scratch/" chk=000048750.chk nprocshared=4 mem=7GB #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 000048750 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 9 13 10 11 17 10 17 35 11 17 36 8 9 10 11 15 20 21 22 23 13 14 24 25 26 27 16 28 29 30 31 32 18 33 34 19 37 38 39 40 41 1.8074 1.8158 1.2308 1.2308 1.2321 1.3869 1.3897 1.0163 1.3869 1.3897 1.0162 1.5391 1.5356 1.5254 1.5255 1.5121 1.0977 1.0977 1.0931 1.0961 1.5263 1.5319 1.0973 1.0973 1.0951 1.0951 1.5304 1.0965 1.0968 1.0971 1.093 1.0919 1.53 1.0972 1.0971 1.521 1.0966 1.0967 1.0945 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 9 10 10 17 11 11 17 8 8 8 9 9 10 7 7 7 15 15 20 1 1 1 7 7 22 2 2 5 3 3 6 13 13 13 14 14 24 1 1 1 12 12 26 12 12 12 16 16 28 8 8 8 30 30 31 14 14 14 18 18 33 4 4 5 16 16 16 19 19 37 18 18 18 39 39 40 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 17 35 35 17 36 36 9 10 11 10 11 11 15 20 21 20 21 21 7 22 23 22 23 23 5 7 7 6 7 7 14 24 25 24 25 25 12 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 18 33 34 33 34 34 5 6 6 19 37 38 37 38 38 39 40 41 40 41 41 98.3397 126.9261 116.5348 116.3201 126.9178 116.542 116.325 109.2966 107.0288 107.0198 109.5241 109.5216 114.307 110.9646 110.8889 110.3746 108.8181 109.471 106.1948 110.5629 106.2599 108.5681 112.4689 110.8845 107.9034 122.3127 122.8779 114.7098 122.2993 122.8779 114.7235 110.9291 109.9667 110.1495 109.2053 109.127 107.3858 110.686 108.8869 108.8296 109.8809 110.0527 108.4576 111.2347 109.7458 109.6152 109.5434 109.4142 107.1986 108.4032 113.2847 113.8519 105.5054 105.753 109.4211 113.347 109.111 109.3964 108.9391 109.089 106.7457 122.4214 122.4171 115.1147 113.5582 109.3107 109.3284 108.9615 108.6394 106.8223 110.8539 110.885 110.3464 108.2954 108.1914 108.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 13 13 13 9 9 9 17 17 35 35 10 10 35 35 17 17 36 36 11 11 36 36 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 20 20 20 21 21 21 14 14 14 24 24 24 25 25 25 13 13 13 24 24 24 25 25 25 12 12 12 28 28 28 29 29 29 14 14 14 33 33 33 34 34 34 16 16 16 37 37 37 38 38 38 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 9 9 9 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 22 23 12 26 27 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 15 20 21 15 20 21 15 20 21 1 22 23 1 22 23 1 22 23 2 5 2 5 2 5 3 6 3 6 3 6 30 31 32 30 31 32 30 31 32 1 26 27 1 26 27 1 26 27 16 28 29 16 28 29 16 28 29 18 33 34 18 33 34 18 33 34 19 37 38 19 37 38 19 37 38 39 40 41 39 40 41 39 40 41 -179.9995 57.6832 -58.1517 -178.4272 -57.5389 60.5087 -169.2354 14.2964 5.1572 -171.3109 179.7241 2.1564 5.321 -172.2467 169.2805 -14.2462 -5.1605 171.3127 -179.7526 -2.1848 -5.3011 172.2667 62.8125 -176.1259 -58.7268 -178.6607 -57.5991 59.8 -55.7063 65.3554 -177.2455 177.3158 -64.0796 56.8417 60.356 178.9606 -60.1181 -65.7366 52.868 173.7893 -87.4411 89.0047 30.9377 -152.6165 154.2493 -29.3049 87.4209 -89.0295 -30.9515 152.5981 -154.2644 29.2852 -177.1001 66.1623 -59.7163 60.626 -56.1116 178.0099 -55.0327 -171.7703 62.3512 179.7324 59.4356 -59.9305 -59.3597 -179.6564 60.9774 58.8012 -61.4955 179.1383 178.561 -60.0539 57.4259 57.2045 178.5897 -63.9305 -59.9061 61.479 178.9588 -179.0136 -57.4336 59.0073 59.4831 -178.9368 -62.4959 -57.7609 63.8191 -179.74 177.0619 -61.0412 55.5664 55.3856 177.2825 -66.1099 -60.7877 61.1092 177.7167 60.069 -60.2556 179.9086 -62.0219 177.6536 57.8178 -178.0515 61.6239 -58.2119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 10702 LenP2D= 32977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.18D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00231 0.00248 0.00347 0.00357 0.00361 0.00406 0.00487 0.00515 0.00598 0.00967 0.01321 0.01734 0.01840 0.01862 0.02672 0.03450 0.03481 0.03497 0.03543 0.03615 0.03849 0.04204 0.04571 0.04782 0.04830 0.04839 0.04869 0.04957 0.05078 0.05255 0.05541 0.05558 0.05581 0.05614 0.05828 0.06022 0.06921 0.08196 0.08311 0.08372 0.08420 0.08430 0.09035 0.10964 0.11418 0.12108 0.12239 0.12260 0.12283 0.12621 0.13705 0.13916 0.15561 0.15790 0.15910 0.15937 0.15977 0.15996 0.16020 0.16073 0.16228 0.17536 0.19841 0.21150 0.21711 0.21908 0.21951 0.22426 0.22836 0.23256 0.23628 0.24736 0.24940 0.25131 0.25238 0.25595 0.27427 0.28850 0.29126 0.29266 0.29410 0.29467 0.29764 0.30170 0.30569 0.31620 0.33706 0.33910 0.33969 0.33980 0.33988 0.33992 0.33996 0.34027 0.34050 0.34065 0.34072 0.34132 0.34150 0.34254 0.34284 0.34310 0.34356 0.34518 0.34604 0.34733 0.35961 0.44084 0.44857 0.44947 0.45078 0.47226 0.47482 0.87789 0.90140 0.90750 RFO step: Lambda=-3.95186808D-08. 1 2 3 0.00192067 0.00000324 0.00000000 0.00000263 0.00000004 0.00000004 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 R39 R40 R41 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 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.59117 3.60239 2.37468 2.38124 2.37206 2.65717 2.65543 1.93774 2.65800 2.65872 1.93782 3.00641 2.91997 2.91559 2.90355 2.91299 2.09455 2.09116 2.07787 2.07983 2.90472 2.92575 2.09500 2.09382 2.08450 2.08693 2.92149 2.09712 2.09741 2.08834 2.08440 2.08594 2.92129 2.09774 2.09744 2.91797 2.09606 2.09608 2.09078 2.09104 2.08920 1.74812 2.22283 2.04074 2.01793 2.22188 2.04061 2.01465 1.94035 1.82780 1.89122 1.90135 1.90992 1.99240 2.01707 1.88953 1.85079 1.91384 1.92103 1.86490 1.94700 1.87392 1.87352 1.92443 1.91651 1.92758 2.10101 2.13736 2.04246 2.09147 2.15019 2.03908 1.95059 1.91792 1.90969 1.90806 1.91165 1.86390 1.91136 1.87321 1.87628 1.94927 1.93910 1.91201 1.96939 1.90911 1.91028 1.90744 1.90683 1.85744 1.90522 1.95671 1.95198 1.88873 1.87550 1.88294 1.97392 1.90897 1.90868 1.90647 1.90692 1.85511 2.14530 2.14219 1.99565 1.97106 1.90500 1.90513 1.91198 1.91217 1.85487 1.93700 1.93698 1.94654 1.87780 1.88135 1.88138 1.90152 -0.20875 -2.28140 -2.96232 -0.84325 1.21225 -3.06507 0.14848 0.01094 -3.05869 3.12953 -0.00219 0.05278 -3.07894 2.98765 -0.22666 -0.02989 3.03898 -3.08739 0.04435 -0.06826 3.06348 0.99126 -3.13812 -1.14211 3.04196 -1.08742 0.90859 -1.10826 1.04555 3.04156 3.10168 -1.10099 1.02684 1.09621 -3.10645 -0.97862 -1.09309 0.98743 3.11526 -1.31030 1.75771 0.76690 -2.44828 2.90736 -0.30781 1.37916 -1.68703 -0.73921 2.47778 -2.87500 0.34199 3.07111 0.97859 -1.13899 0.93015 -1.16238 3.00323 -1.11660 3.07406 0.95648 -3.10872 1.10192 -1.03867 -0.98720 -3.05974 1.08285 1.05407 -1.01847 3.12412 -3.12446 -0.99728 1.03147 1.03152 -3.12448 -1.09573 -1.00519 1.12199 -3.13244 -3.13794 -1.00902 1.01595 1.01712 -3.13715 -1.11217 -1.00876 1.12016 -3.13805 -3.13871 -1.00753 1.01296 1.01415 -3.13785 -1.11736 -1.00843 1.12275 -3.13995 1.04653 -1.04063 -3.13865 -1.08073 3.11531 1.01728 -3.10910 1.08693 -1.01110 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00023 -0.00026 -0.00018 -0.00023 -0.00026 -0.00018 0.00003 -0.00008 0.00006 -0.00005 0.00004 -0.00007 -0.00022 -0.00037 -0.00015 -0.00030 -0.00017 -0.00032 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00007 0.00006 0.00006 0.00012 0.00062 0.00067 0.00062 0.00061 0.00067 0.00062 0.00054 0.00060 0.00055 0.00098 0.00094 0.00099 0.00104 0.00099 0.00104 0.00106 0.00101 0.00107 0.00068 0.00074 0.00067 0.00071 0.00077 0.00070 0.00068 0.00074 0.00067 0.00066 0.00061 0.00064 0.00062 0.00057 0.00060 0.00063 0.00058 0.00061 0.00024 0.00021 0.00021 0.00026 0.00024 0.00024 0.00029 0.00027 0.00027 0.00009 0.00006 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00013 0.00002 0.00003 0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00006 -0.00004 0.00001 0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00016 -0.00007 0.00004 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00006 0.00000 -0.00003 -0.00001 -0.00005 -0.00002 -0.00010 0.00008 0.00000 0.00003 0.00003 -0.00002 -0.00004 -0.00004 0.00009 -0.00009 0.00010 -0.00009 0.00007 0.00000 -0.00003 0.00001 0.00002 0.00014 -0.00007 -0.00003 -0.00002 0.00001 -0.00004 -0.00009 0.00010 -0.00002 0.00005 0.00002 -0.00006 -0.00015 0.00004 0.00004 0.00000 0.00007 0.00002 0.00008 -0.00014 -0.00001 0.00004 0.00003 0.00000 0.00014 -0.00004 -0.00009 0.00002 -0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00007 0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00041 0.00034 0.00026 0.00008 0.00014 0.00011 0.00070 0.00095 -0.00028 -0.00003 -0.00081 -0.00063 0.00016 0.00034 0.00031 0.00041 0.00008 0.00018 0.00007 -0.00011 0.00029 0.00011 0.00030 0.00020 0.00022 0.00032 0.00022 0.00024 0.00029 0.00019 0.00021 -0.00013 -0.00014 -0.00001 -0.00021 -0.00022 -0.00009 -0.00012 -0.00013 0.00000 -0.00026 -0.00053 -0.00020 -0.00047 -0.00027 -0.00054 -0.00001 -0.00011 -0.00004 -0.00015 0.00004 -0.00007 -0.00001 -0.00002 0.00008 0.00015 0.00013 0.00024 0.00010 0.00008 0.00019 0.00101 0.00092 0.00095 0.00103 0.00094 0.00097 0.00093 0.00084 0.00087 0.00155 0.00148 0.00154 0.00156 0.00149 0.00155 0.00161 0.00154 0.00160 0.00106 0.00115 0.00106 0.00111 0.00121 0.00112 0.00105 0.00114 0.00106 0.00092 0.00086 0.00090 0.00086 0.00080 0.00084 0.00088 0.00082 0.00086 0.00032 0.00030 0.00032 0.00035 0.00033 0.00035 0.00037 0.00035 0.00037 3.59126 3.60245 2.37469 2.38124 2.37205 2.65722 2.65542 1.93774 2.65798 2.65876 1.93781 3.00628 2.91999 2.91563 2.90359 2.91295 2.09454 2.09116 2.07785 2.07986 2.90466 2.92571 2.09501 2.09383 2.08448 2.08698 2.92147 2.09711 2.09741 2.08831 2.08440 2.08593 2.92125 2.09775 2.09744 2.91800 2.09605 2.09608 2.09076 2.09104 2.08918 1.74828 2.22276 2.04077 2.01791 2.22191 2.04062 2.01463 1.94039 1.82786 1.89123 1.90133 1.90991 1.99234 2.01705 1.88943 1.85087 1.91383 1.92106 1.86493 1.94698 1.87387 1.87347 1.92452 1.91642 1.92768 2.10092 2.13743 2.04246 2.09144 2.15021 2.03910 1.95073 1.91785 1.90966 1.90804 1.91165 1.86387 1.91127 1.87331 1.87626 1.94932 1.93912 1.91195 1.96923 1.90914 1.91031 1.90744 1.90690 1.85746 1.90530 1.95657 1.95198 1.88876 1.87554 1.88293 1.97406 1.90893 1.90859 1.90649 1.90689 1.85510 2.14532 2.14215 1.99567 1.97099 1.90503 1.90519 1.91195 1.91218 1.85487 1.93698 1.93697 1.94653 1.87783 1.88137 1.88138 1.90193 -0.20841 -2.28114 -2.96224 -0.84311 1.21236 -3.06437 0.14944 0.01066 -3.05871 3.12873 -0.00282 0.05294 -3.07860 2.98796 -0.22625 -0.02981 3.03916 -3.08732 0.04424 -0.06797 3.06360 0.99156 -3.13793 -1.14190 3.04228 -1.08721 0.90882 -1.10796 1.04574 3.04177 3.10155 -1.10113 1.02683 1.09600 -3.10667 -0.97871 -1.09320 0.98731 3.11527 -1.31056 1.75719 0.76670 -2.44875 2.90709 -0.30835 1.37915 -1.68715 -0.73925 2.47763 -2.87496 0.34193 3.07110 0.97856 -1.13891 0.93029 -1.16225 3.00347 -1.11650 3.07414 0.95668 -3.10771 1.10284 -1.03771 -0.98617 -3.05880 1.08382 1.05500 -1.01764 3.12499 -3.12291 -0.99581 1.03301 1.03308 -3.12300 -1.09418 -1.00358 1.12352 -3.13084 -3.13689 -1.00787 1.01702 1.01823 -3.13594 -1.11105 -1.00771 1.12131 -3.13699 -3.13779 -1.00667 1.01386 1.01502 -3.13706 -1.11652 -1.00755 1.12356 -3.13908 1.04685 -1.04033 -3.13833 -1.08037 3.11563 1.01763 -3.10873 1.08728 -1.01073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.009834 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.897936e-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 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 9 13 10 11 17 10 17 35 11 17 36 8 9 10 11 15 20 21 22 23 13 14 24 25 26 27 16 28 29 30 31 32 18 33 34 19 37 38 39 40 41 1.9004 1.9063 1.2566 1.2601 1.2552 1.4061 1.4052 1.0254 1.4066 1.4069 1.0255 1.5909 1.5452 1.5429 1.5365 1.5415 1.1084 1.1066 1.0996 1.1006 1.5371 1.5482 1.1086 1.108 1.1031 1.1044 1.546 1.1097 1.1099 1.1051 1.103 1.1038 1.5459 1.1101 1.1099 1.5441 1.1092 1.1092 1.1064 1.1065 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 9 10 10 17 11 11 17 8 8 8 9 9 10 7 7 7 15 15 20 1 1 1 7 7 22 2 2 5 3 3 6 13 13 13 14 14 24 1 1 1 12 12 26 12 12 12 16 16 28 8 8 8 30 30 31 14 14 14 18 18 33 4 4 5 16 16 16 19 19 37 18 18 18 39 39 40 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 17 35 35 17 36 36 9 10 11 10 11 11 15 20 21 20 21 21 7 22 23 22 23 23 5 7 7 6 7 7 14 24 25 24 25 25 12 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 18 33 34 33 34 34 5 6 6 19 37 38 37 38 38 39 40 41 40 41 41 100.1599 127.3586 116.9256 115.619 127.3044 116.9185 115.4308 111.174 104.7255 108.3591 108.9395 109.4304 114.1559 115.5697 108.2622 106.0424 109.6549 110.0669 106.851 111.5548 107.3674 107.3446 110.2618 109.8079 110.442 120.3791 122.4616 117.0241 119.8322 123.1969 116.8306 111.7603 109.8887 109.4173 109.3238 109.5292 106.7938 109.513 107.3273 107.5028 111.685 111.1022 109.5501 112.8375 109.3837 109.4507 109.288 109.2535 106.4236 109.1609 112.1113 111.8403 108.2161 107.4584 107.8842 113.0975 109.3757 109.3592 109.2325 109.2584 106.29 122.9169 122.7383 114.3422 112.9332 109.1483 109.1557 109.5485 109.5592 106.2765 110.9819 110.9807 111.5285 107.5902 107.7937 107.7953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 13 13 9 9 9 17 17 35 35 10 10 35 35 17 17 36 36 11 11 36 36 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 20 20 20 21 21 21 14 14 14 24 24 24 25 25 25 13 13 13 24 24 24 25 25 25 12 12 12 28 28 28 29 29 29 14 14 14 33 33 33 34 34 34 16 16 16 37 37 37 38 38 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 9 9 9 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 22 23 12 26 27 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 15 20 21 15 20 21 15 20 21 1 22 23 1 22 23 1 22 23 2 5 2 5 2 5 3 6 3 6 3 6 30 31 32 30 31 32 30 31 32 1 26 27 1 26 27 1 26 27 16 28 29 16 28 29 16 28 29 18 33 34 18 33 34 18 33 34 19 37 38 19 37 38 19 37 38 39 40 41 39 40 41 39 40 108.9488 -11.9605 -130.7148 -169.7283 -48.3145 69.4567 -175.6156 8.5075 0.627 -175.2499 179.309 -0.1256 3.0242 -176.4104 171.18 -12.9868 -1.7128 174.1205 -176.8944 2.5413 -3.9111 175.5247 56.7949 -179.8012 -65.4383 174.2913 -62.3048 52.0581 -63.4984 59.9055 174.2685 177.7132 -63.0819 58.8338 62.8084 -177.9867 -56.071 -62.6293 56.5756 178.4913 -75.0745 100.7096 43.94 -140.2759 166.5795 -17.6363 79.0202 -96.6599 -42.3537 141.9661 -164.7253 19.5946 175.9617 56.0689 -65.2593 53.2935 -66.5993 172.0724 -63.9764 176.1307 54.8025 -178.1164 63.1356 -59.5112 -56.5624 -175.3104 62.0428 60.3937 -58.3542 178.9989 -179.0186 -57.1401 59.0991 59.1018 -179.0197 -62.7805 -57.5934 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 264.21569999999986 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6.209360 5.391492 5.141037 6.545059 4.303631 5.760903 4.732043 0.000000 1.906303 5.317553 3.320526 6.482630 5.444939 4.643314 3.898943 5.178604 2.919493 4.759388 3.677073 1.537109 0.000000 4.243967 7.737046 5.064786 8.032445 7.535462 6.376024 6.298600 7.570892 5.465436 7.110269 5.696463 1.548242 2.554265 0.000000 4.921202 4.501057 3.181231 6.122168 4.784085 4.198334 2.650315 1.541488 3.120231 3.911974 3.123960 6.759599 5.296182 7.525823 0.000000 5.393171 8.851351 6.366882 8.779174 8.512065 7.399197 7.590807 8.947644 6.827970 8.239726 6.923080 2.577807 3.939995 1.545984 8.996404 0.000000 4.490923 3.635146 3.632415 1.255238 1.405195 1.406933 2.976671 3.822434 4.263991 2.519850 2.521210 6.112857 5.478248 7.273989 4.992489 8.180817 0.000000 6.767919 10.247816 7.316822 10.017383 9.867602 8.546676 8.807111 10.063098 8.041123 9.588908 8.043570 3.961902 5.133929 2.579714 9.930990 1.545882 9.442950 0.000000 7.966827 11.404142 8.660274 10.928395 10.935353 9.679531 10.103424 11.426621 9.380474 10.762762 9.313728 5.153515 6.478027 3.959020 11.379529 2.575718 10.474915 1.544124 0.000000 5.060312 3.436578 3.535692 4.432331 3.148898 3.153412 2.205611 1.108390 3.528321 2.702865 2.749955 7.223635 5.953311 8.246647 2.180386 9.562656 3.428835 10.677314 11.999562 0.000000 4.558979 2.700299 4.190512 5.578152 3.660289 4.258734 2.174538 1.106596 2.821257 2.577839 3.465769 7.059673 5.678511 8.175519 2.184336 9.551823 4.441162 10.721686 12.079346 1.778818 0.000000 2.463312 3.947969 2.638326 6.156762 4.583478 4.100643 2.184813 2.851731 1.099563 3.477295 2.730650 4.232879 2.710690 5.135591 2.799893 6.606103 4.926434 7.667989 9.091611 3.845684 3.245214 0.000000 2.463691 2.609178 3.960700 6.144889 4.079765 4.581450 2.179791 2.810165 1.100601 2.714055 3.474608 5.050908 3.711358 6.252790 3.419062 7.593834 4.914369 8.828031 10.153119 3.811977 2.597330 1.807124 0.000000 2.959496 6.426947 5.296835 7.485424 6.588447 6.126591 5.639975 7.074976 4.652141 6.071705 5.473264 1.108628 2.179724 2.182215 7.389259 2.814156 6.676013 4.253046 5.278609 7.808485 7.445751 4.711655 5.205460 0.000000 2.987991 6.183367 4.292227 6.155748 5.726385 4.862867 5.070605 6.559003 4.534112 5.523256 4.481942 1.108000 2.173191 2.184405 6.936435 2.805245 5.485342 4.250578 5.269574 7.093326 7.137209 4.629069 5.359900 1.779477 0.000000 2.470483 5.431709 2.387151 6.047636 5.239429 4.009915 3.582441 4.747106 2.931397 4.663053 3.015133 2.198289 1.103068 2.851299 4.721050 4.279888 5.055632 5.320281 6.715378 5.427348 5.429106 2.535245 3.910807 3.107796 2.523659 0.000000 2.473844 5.753745 3.927879 7.441615 6.217808 5.509005 4.384998 5.464289 3.138365 5.346299 4.382637 2.191947 1.104356 2.814126 5.374707 4.261511 6.371391 5.286574 6.693862 6.363426 5.857612 2.690585 3.723780 2.546752 3.100090 1.803231 0.000000 4.557653 7.872216 4.530292 7.752876 7.452663 5.982997 6.150695 7.321026 5.501471 7.102484 5.334047 2.183823 2.773866 1.109749 7.154555 2.180602 7.024421 2.810363 4.248138 7.920186 8.044741 5.058276 6.403669 3.097478 2.543198 2.619384 3.124437 0.000000 4.544834 8.070608 5.503537 8.846160 8.137039 7.054021 6.637803 7.799274 5.610864 7.542844 6.199477 2.184806 2.790568 1.109903 7.610718 2.180270 7.991632 2.806117 4.246843 8.577895 8.332065 5.149689 6.286574 2.531396 3.099581 3.199590 2.594720 1.777619 0.000000 5.982868 5.139155 4.160675 6.727919 5.453788 4.985404 3.584762 2.171564 4.141931 4.652771 4.075950 7.861591 6.392868 8.597004 1.105101 10.074837 5.677916 10.971092 12.430792 2.462008 2.536569 3.854197 4.282400 8.486996 8.035001 5.806620 6.427187 8.192526 8.653093 0.000000 5.021261 5.118465 2.516388 5.939693 4.974814 3.843418 2.907537 2.207450 3.443241 4.308721 2.800582 6.459295 5.072332 7.071496 1.103018 8.518945 4.877346 9.359849 10.804994 2.590952 3.114927 2.955811 4.024684 7.222077 6.585420 4.307720 5.234807 6.560886 7.216290 1.788851 0.000000 4.674483 4.688154 3.518644 6.883163 5.355483 4.871451 2.973519 2.204690 2.863413 4.281377 3.616603 6.463621 4.940118 7.182748 1.103833 8.697616 5.689434 9.601946 11.083227 3.108583 2.517920 2.318557 3.009070 7.011754 6.810392 4.503862 4.805213 6.902373 7.119179 1.780909 1.784069 0.000000 5.469317 8.933588 7.018340 9.221345 8.789543 7.948254 7.940176 9.347273 7.058383 8.460248 7.450431 2.804774 4.237045 2.181982 9.486272 1.110076 8.605335 2.180036 2.803956 10.015231 9.846289 6.930569 7.704124 2.584631 3.123555 4.815093 4.463956 3.096739 2.537384 10.578255 9.117943 9.121921 0.000000 5.484225 8.759699 6.286421 8.183904 8.165457 7.019320 7.541343 8.955072 6.974875 8.074891 6.750798 2.807580 4.228474 2.181650 9.126100 1.109917 7.720624 2.180254 2.801723 9.461248 9.607552 6.864938 7.803163 3.145201 2.578250 4.452532 4.792378 2.534385 3.096270 10.206530 8.609889 8.955064 1.776341 0.000000 4.717910 2.511727 5.115415 2.534517 1.025410 3.280449 3.441196 4.177524 4.516667 2.081936 3.866571 6.907836 6.249189 8.293764 5.660505 9.179869 2.066902 10.583742 11.577134 3.891668 4.281150 5.471079 4.733366 7.178624 6.375492 6.142195 7.023517 8.282547 8.917098 6.251140 5.930449 6.221812 9.381225 8.786140 0.000000 4.755833 5.116878 2.504215 2.530350 3.278510 1.025451 3.433018 4.204296 4.529143 3.866091 2.082283 5.577667 4.992238 6.373781 4.793090 7.302307 2.066421 8.340174 9.423937 3.907082 5.160314 4.758694 5.473190 6.417865 4.963001 4.231688 5.900430 5.845821 7.127247 5.539646 4.230822 5.493198 7.958823 6.838991 4.106427 0.000000 6.966376 10.348557 6.955180 9.795924 9.804230 8.257312 8.699658 9.873699 8.062358 9.581735 7.789446 4.248008 5.242882 2.803600 9.648973 2.178284 9.252410 1.109188 2.181922 10.425091 10.619313 7.612282 8.931973 4.784975 4.444897 5.196081 5.452933 2.577133 3.124016 10.653336 8.976759 9.389604 3.093586 2.534523 10.575075 7.944229 0.000000 6.956314 10.497593 7.625321 10.678045 10.330623 9.061255 9.049547 10.233123 8.137087 9.910053 8.404782 4.247570 5.252163 2.806167 9.993278 2.178389 10.003181 1.109199 2.182068 10.932437 10.838203 7.674439 8.848043 4.437731 4.782299 5.512403 5.169858 3.134326 2.575223 11.013049 9.468079 9.552177 2.532234 3.093763 11.075010 8.927338 1.774898 0.000000 8.070565 11.375536 8.633287 10.493160 10.708357 9.427890 10.104372 11.468351 9.526482 10.678023 9.221897 5.313088 6.695254 4.282438 11.514506 2.843720 10.157602 2.198157 1.106394 11.954345 12.160897 9.316904 10.350003 5.505195 5.195141 6.861378 7.078993 4.469120 4.811926 12.568992 10.906677 11.318443 3.169161 2.616892 11.309146 9.102406 2.546753 3.108300 0.000000 8.058798 11.508820 9.183450 11.322716 11.191893 10.141122 10.406542 11.779078 9.587869 10.972292 9.748168 5.309890 6.700385 4.282427 11.804961 2.841122 10.846896 2.198246 1.106531 12.399856 12.351463 9.366337 10.274779 5.200853 5.484972 7.103685 6.860311 4.813144 4.472119 12.875975 11.315902 11.453329 2.616270 3.161189 11.777143 9.974785 3.108366 2.549297 1.785632 0.000000 8.913869 12.373190 9.393857 11.838754 11.892044 10.525582 10.967080 12.230558 10.238548 11.705352 10.134260 6.094021 7.330774 4.778035 12.080638 3.539287 11.387340 2.204421 1.105557 12.805480 12.911543 9.869162 11.022319 6.266137 6.261178 7.499590 7.469824 4.937207 4.933340 13.105697 11.459279 11.766918 3.819334 3.819258 12.566549 10.219894 2.531184 2.529126 1.787162 1.787292 0.000000 0.5358466 0.1338157 0.1267988 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= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 11011 LenP2D= 33846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.46D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1240.09467524035 -1240.25066564818 -0.155990407828 -1240.44136379295 -0.190698144769 -1239.28692940525 1.154434387694 -1240.61215058664 -1.325221181392 -1240.69208619125 -0.079935604602 -1240.69485992259 -0.002773731348 -1240.69506575008 -0.000205827484 -1240.69510019892 -0.000034448843 -1240.69522764334 -0.000127444417 -1240.69522778104 -0.000000137706 -1240.69522789112 -0.000000110081 -1240.69522800548 -0.000000114356 -1240.69522804336 -0.000000037878 -1240.69522804394 -0.000000000578 -1240.69522804399 -0.000000000048 -1240.69522804398 0.000000000002 -1240.69522804 17 1.236832642300e+03 -6.113060984538e+03 2.034877245382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33963490e-01 -1.06520685e+00 -3.83108659e-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 39 40 41 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000949523 0.037161154 0.014127567 0.011100058 0.007861015 -0.032676913 0.010792116 -0.017396970 0.029011113 -0.026861600 0.022550330 0.009742546 -0.002128477 0.004657803 -0.006331939 -0.002756464 -0.003152584 0.007661424 0.016198403 0.003082914 -0.001498409 -0.007552509 -0.006951037 -0.002525227 -0.004352946 -0.013287310 -0.006740366 -0.001791721 -0.012366237 0.020198873 0.000372383 0.011025304 -0.022893196 -0.000002147 -0.004421968 -0.001913187 0.013960234 -0.005241476 -0.001219203 0.001063951 0.005562879 0.002291801 -0.012068580 -0.021433409 -0.002233704 0.002720807 -0.002713931 -0.001558574 0.010224105 -0.007088823 -0.003692299 -0.002068480 -0.001657071 -0.000776748 0.002512694 0.000755130 0.000776726 -0.005874802 0.003890045 0.000325646 0.004121354 0.002976542 -0.005039871 -0.005763180 -0.005009161 0.004389423 -0.003575638 0.000462382 -0.006654319 -0.001089107 0.005931597 -0.002792886 -0.001793670 0.002093776 0.006138435 0.000516338 -0.007007096 0.003538986 0.000937310 -0.001978472 -0.007251188 0.000347218 -0.007362477 0.003513338 0.000790287 -0.002655704 -0.007588746 -0.003871828 -0.005544696 -0.003176203 0.001765820 0.001383896 0.006143591 0.006066813 -0.000072457 0.001864221 -0.000608202 0.007341183 -0.003480821 -0.000807381 0.002742606 0.007572309 -0.003715868 0.006546792 -0.002947797 -0.003901582 0.002286747 0.006898907 -0.000297328 -0.007644747 0.003248841 -0.000790950 -0.003610147 -0.007516083 0.001000675 0.003101915 0.006962880 0.000669294 0.006742118 -0.003266682 0.007462126 -0.001560355 -0.000632266 0.037161154 0.008920849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.71914672255 -1240.71916979888 -0.000023076339 -1240.71916975862 0.000000040264 -1240.71916985920 -0.000000100576 -1240.71916988602 -0.000000026825 -1240.71916988946 -0.000000003439 -1240.71916988955 -0.000000000091 -1240.71916988960 -0.000000000054 -1240.71916988960 0.000000000000 -1240.71916989 9 1.235526318628e+03 -6.112946803868e+03 2.035601841346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.075894 -18.780234 -18.779590 -18.777813 -14.077024 -14.076404 -10.075981 -10.047536 -10.045250 -9.967714 -9.937519 -9.932578 -9.919104 -9.900133 -9.897565 -9.892410 -9.888874 -9.888119 -9.879475 -7.676498 -5.699922 -5.695149 -5.685492 -1.017846 -0.991109 -0.988806 -0.903213 -0.866914 -0.782438 -0.736900 -0.713479 -0.691494 -0.673475 -0.646250 -0.631406 -0.617700 -0.595492 -0.581578 -0.550954 -0.534058 -0.521090 -0.518757 -0.512087 -0.472622 -0.457539 -0.430261 -0.426089 -0.418463 -0.412189 -0.406489 -0.400613 -0.395831 -0.392342 -0.380051 -0.377142 -0.374652 -0.359295 -0.358216 -0.354325 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1.404913 1.648617 1.730463 1.585005 1.873766 1.598036 1.399070 1.648433 1.485955 1.430986 1.421650 1.319769 1.600304 1.284618 0.864997 1.140526 1.493511 2.131919 1.482560 1.271843 1.696458 2.300804 1.182661 1.306578 1.284206 1.529823 1.090454 1.442035 1.223270 1.296423 1.500362 1.243772 1.088841 1.334981 1.285768 1.102589 1.189729 1.731485 1.078265 2.002945 2.216012 2.357303 1.667803 2.259820 2.471519 1.852875 2.239661 2.224977 2.325494 1.918983 2.131640 1.426784 1.468397 1.479655 1.113489 1.060055 1.060918 1.170093 1.127484 1.805354 1.904219 1.321787 1.453896 1.180647 1.558906 1.691291 1.227219 1.499320 1.234008 1.262252 1.314270 1.778054 1.131031 1.064861 1.309389 1.011709 1.342437 1.248216 1.137687 1.120593 1.390469 1.217064 1.393652 1.350414 1.805641 1.424251 1.578349 1.562919 1.734485 1.570148 1.713102 1.205974 1.249042 1.245739 2.597002 1.286283 1.445491 1.489822 1.192909 1.512957 1.446878 1.788746 1.873388 1.558887 1.732769 1.886988 1.792620 1.881614 1.988661 2.345693 2.248761 2.051867 2.640376 3.034154 2.557823 2.355671 2.353798 2.612000 2.399596 2.791063 2.227461 2.260760 2.355269 2.120370 2.106238 2.190559 2.056913 2.188348 1.733695 2.390399 2.117784 2.451938 2.275812 2.451196 2.459710 2.392822 2.490014 2.553798 2.616513 2.549730 2.703645 2.719256 2.787241 2.826537 2.607812 2.770907 2.913997 2.623422 2.880748 2.726311 2.653572 2.824353 3.058222 2.981159 3.073938 2.978104 3.087443 3.051640 2.671946 3.029094 2.974561 2.976705 2.780754 2.683749 2.605913 2.660831 2.594258 2.719279 2.621699 2.819195 2.653772 2.694141 2.698109 2.763782 2.758461 2.595490 2.755908 2.726312 2.706251 2.936083 3.009972 2.736368 3.830104 3.481097 2.812683 5.104606 5.196833 5.315785 13.888311 13.841051 13.870051 29.744565 57.399657 57.404297 57.397575 57.415328 57.412119 57.408072 57.406148 57.404369 57.380046 57.388530 57.390550 57.379086 57.370696 80.074101 80.076130 105.846493 105.841864 105.840045 495.241268 1.235526318628D+03 PT5658.800S 2017-05-12T21:05:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.241544 -0.172762 -0.178424 -0.209953 -0.358627 -0.359563 0.085313 -0.432418 -0.817462 0.162174 0.174501 -0.355246 -0.694727 -0.371781 -0.718226 -0.353427 0.148311 -0.367807 -0.698562 0.232575 0.254519 0.298890 0.286781 0.216905 0.217244 0.254478 0.257900 0.195838 0.193044 0.225487 0.249869 0.235552 0.190751 0.194592 0.367763 0.365319 0.199622 0.197885 0.212064 0.212019 0.218046 0.00000 -14.07640 -10.07598 -10.04754 -10.04525 -9.96771 -9.93752 -9.93258 -9.91910 -9.90013 -9.89757 -9.89241 -9.88887 -9.88812 -9.87947 -7.67650 -5.69992 -5.69515 -5.68549 -1.01785 -0.99111 -0.98881 -0.90321 -0.86691 -0.78244 -0.73690 -0.71348 -0.69149 -0.67348 -0.64625 -0.63141 -0.61770 -0.59549 -0.58158 -0.55095 -0.53406 -0.52109 -0.51876 -0.51209 -0.47262 -0.45754 -0.43026 -0.42609 -0.41846 -0.41219 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74105 1.22733 0.97809 1.00799 1.07033 0.88454 1.78985 1.79686 1.80796 0.21237 0.21177 0.20986 0.58760 0.67168 0.81597 0.38220 0.59300 0.85636 1.13254 0.85912 0.97722 0.85990 1.06342 1.25425 1.05353 0.36056 0.42268 0.22412 1.13252 0.85913 0.97265 0.87326 1.02160 1.10485 1.24873 0.29353 0.33307 0.39776 1.13254 0.85915 0.97845 0.85027 1.10553 1.08559 1.18250 0.38156 0.29727 0.34758 1.15918 0.83106 0.83319 0.71547 1.11026 1.03764 0.97850 0.39909 0.23350 0.06669 1.15918 0.83105 0.83232 0.72349 1.09123 1.01905 1.01483 0.33055 0.14519 0.22625 1.17436 0.81387 0.72798 0.54384 0.87142 0.86558 0.85754 -0.01747 0.05718 -0.01516 1.17433 0.81414 0.72484 0.65215 0.85396 0.84447 0.94133 0.13468 0.04842 0.20830 1.17432 0.81416 0.70995 0.85593 0.84464 0.87418 0.92242 0.14993 0.19041 0.24472 1.17457 0.81392 0.79257 0.25954 0.76584 0.85436 0.84669 0.15148 0.12936 0.02850 1.17458 0.81394 0.79227 0.27774 0.78366 0.79303 0.88570 0.07801 0.06372 0.13145 1.17429 0.81423 0.72302 0.61766 0.85737 0.88290 0.91769 0.04781 0.13263 0.16737 1.17437 0.81413 0.71737 0.79947 0.82319 0.88361 0.91959 0.11433 0.17309 0.27499 1.17431 0.81423 0.72448 0.61913 0.86189 0.88130 0.90717 0.06492 0.14065 0.16817 1.17422 0.81436 0.72237 0.70432 0.92529 0.85703 0.93276 0.20669 0.13538 0.23012 1.17432 0.81424 0.72523 0.61218 0.86456 0.87797 0.90710 0.06102 0.13942 0.17325 1.17446 0.81445 0.79671 0.12783 0.80281 0.84456 0.85558 0.15855 0.11539 0.15157 1.17431 0.81428 0.72463 0.60709 0.86118 0.88082 0.90708 0.06904 0.13844 0.17749 1.17426 0.81436 0.72495 0.68465 0.88955 0.89406 0.91545 0.17912 0.18855 0.22954 0.51289 0.26826 0.50983 0.23821 0.50822 0.19958 0.50675 0.20158 0.51188 0.27946 0.51170 0.27828 0.50766 0.19805 0.51210 0.23259 0.51294 0.29439 0.51321 0.29873 0.50909 0.26823 0.50815 0.23794 0.51168 0.26440 0.51324 0.29825 0.51332 0.29725 0.47997 0.15101 0.48050 0.15470 0.51405 0.29061 0.51409 0.29114 0.51088 0.27876 0.51082 0.27894 0.51131 0.27266 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 39 40 41 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.155176 -0.207335 -0.237113 -0.220446 -0.364563 -0.373132 0.120849 -0.396620 -0.780663 0.183181 0.205907 -0.334994 -0.694125 -0.356233 -0.702534 -0.349301 0.158089 -0.354370 -0.694489 0.218846 0.251965 0.292197 0.291673 0.208662 0.210022 0.294289 0.255311 0.192663 0.188053 0.222682 0.253913 0.223922 0.188513 0.189435 0.369023 0.364799 0.195345 0.194766 0.210366 0.210241 0.216030 0.00000 8.89934495e-02 -1.01060120e+00 3.45702686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2262 -2.5687 0.8787 2.7242 -116.0713 -125.5944 -134.0410 7.4562 -1.0708 1.1054 9.1643 -0.3588 -8.8054 7.4562 -1.0708 1.1054 -141.5055 -2.1630 94.3921 -50.0216 -22.2293 14.1728 -16.6001 -15.9194 -11.2104 15.7066 -9478.5241 -1466.6946 -1333.3294 -181.7917 -283.7134 -142.3341 -197.2248 -290.7671 -134.1650 -1821.4383 -1898.4837 -498.7403 -109.7336 -7.6557 8.2505 0 -1240.7191699 4.07E-9 1.092E-5 6.8134187,-0.2667855,-6.5466332,5.5434783,-0.7961356,0.8218563 C01 [X(C13H22N2O3S1)] 0.0889934 -1.0106012 0.3457027 @ 0.000004629 0.000000653 0.000001313 -0.000012097 0.000022338 -0.000014615 -0.000012847 -0.000000061 0.000002822 0.000005840 0.000003857 0.000007480 -0.000030205 0.000016660 0.000018796 0.000023060 -0.000011117 0.000008834 -0.000023769 -0.000035508 0.000004267 0.000038416 0.000024226 -0.000007827 0.000006346 -0.000013315 0.000007605 0.000024718 -0.000008717 0.000004879 -0.000003307 0.000000669 -0.000000300 0.000004275 -0.000015730 0.000004919 0.000015245 0.000033324 0.000018203 -0.000008987 0.000008943 -0.000004483 -0.000018599 -0.000013156 -0.000008453 0.000010704 -0.000016033 0.000009216 -0.000011299 0.000002637 -0.000018210 -0.000016170 -0.000000471 -0.000008075 0.000002947 0.000006394 0.000007097 0.000003378 0.000006920 0.000000342 -0.000001913 -0.000002189 0.000001451 0.000000831 0.000008675 0.000000353 -0.000015710 0.000015487 -0.000006966 -0.000006908 -0.000000592 -0.000004657 0.000002374 0.000005760 0.000004569 0.000005959 -0.000008099 -0.000008661 0.000001854 -0.000019325 -0.000006264 -0.000001467 -0.000003532 -0.000004769 0.000002720 -0.000004049 0.000000625 0.000004728 0.000006492 -0.000004828 0.000000097 0.000011746 -0.000003558 -0.000000698 0.000006272 -0.000003450 -0.000004437 0.000001527 -0.000003119 -0.000000577 -0.000002140 0.000005615 0.000006750 0.000002187 0.000001263 -0.000004570 -0.000001251 -0.000004771 0.000002622 -0.000005711 -0.000001800 0.000004328 -0.000006640 0.000001721 0.000003191 -0.000009158 0.000003039 0.000000437 -0.000002900 0.000001462 -0.000001887 -0.000005074 -0.000001066 264.21569999999986 AuxInfo=1/0/N:19,15,18,8,16,14,12,13,9,10,11,17,7,5,6,2,3,4,1/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;;s1s12;s12;s8;s14;s4s5s6;s16;s18;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s5;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000048750 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H22N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:19,15,18,8,16,14,12,13,9,10,11,17,7,5,6,2,3,4,1/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;;s1s12;s12;s8;s14;s4s5s6;s16;s18;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s5;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17618.inp" -scrdir="/scratch/" chk=000048750-Freq.chk nprocshared=8 mem=31GB #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 000048750 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000204 0.000068 0.031923 0.013276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.275452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.0995078073 242 556 242 77 77 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 41 41 41 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 0 0 0 264.21569999999986 AuxInfo=1/0/N:19,15,18,8,16,14,12,13,9,10,11,17,7,5,6,2,3,4,1/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;;s1s12;s12;s8;s14;s4s5s6;s16;s18;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s5;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.565326 0.000000 3.556390 4.843637 0.000000 5.562492 4.648070 4.640127 0.000000 4.050420 2.311588 4.096084 2.338210 0.000000 4.080384 4.096164 2.308598 2.337785 2.363013 0.000000 2.855978 2.457802 2.463492 4.230404 2.515756 2.508005 0.000000 4.301845 3.086227 3.197598 4.978332 3.367633 3.381836 1.590922 0.000000 1.900367 2.901858 2.911061 5.503160 3.704199 3.713629 1.545182 2.587369 0.000000 3.229009 1.256627 3.758264 3.655344 1.406115 2.843091 1.542864 2.481796 2.513080 0.000000 3.233555 3.752561 1.260097 3.654957 2.843659 1.406551 1.536494 2.536081 2.515549 2.584848 0.000000 2.820317 6.313770 4.401748 6.924273 6.209360 5.391491 5.141036 6.545059 4.303631 5.760903 4.732043 0.000000 1.906303 5.317552 3.320526 6.482629 5.444939 4.643313 3.898942 5.178604 2.919492 4.759388 3.677073 1.537109 0.000000 4.243967 7.737045 5.064785 8.032444 7.535462 6.376023 6.298600 7.570892 5.465436 7.110269 5.696462 1.548242 2.554265 0.000000 4.921202 4.501057 3.181231 6.122169 4.784085 4.198334 2.650315 1.541489 3.120231 3.911974 3.123960 6.759599 5.296182 7.525823 0.000000 5.393171 8.851351 6.366881 8.779173 8.512064 7.399196 7.590807 8.947644 6.827970 8.239726 6.923080 2.577807 3.939995 1.545984 8.996404 0.000000 4.490923 3.635146 3.632415 1.255237 1.405195 1.406933 2.976671 3.822434 4.263991 2.519851 2.521210 6.112857 5.478248 7.273989 4.992489 8.180817 0.000000 6.767920 10.247816 7.316822 10.017383 9.867603 8.546676 8.807112 10.063099 8.041123 9.588908 8.043571 3.961903 5.133930 2.579715 9.930990 1.545882 9.442950 0.000000 7.966827 11.404141 8.660273 10.928395 10.935352 9.679530 10.103424 11.426620 9.380473 10.762761 9.313728 5.153515 6.478027 3.959020 11.379528 2.575717 10.474915 1.544123 0.000000 5.060312 3.436577 3.535692 4.432330 3.148897 3.153412 2.205611 1.108390 3.528322 2.702864 2.749955 7.223635 5.953311 8.246647 2.180387 9.562656 3.428835 10.677314 11.999561 0.000000 4.558979 2.700299 4.190512 5.578152 3.660289 4.258734 2.174538 1.106596 2.821257 2.577838 3.465769 7.059673 5.678510 8.175518 2.184336 9.551823 4.441162 10.721686 12.079345 1.778818 0.000000 2.463312 3.947968 2.638326 6.156762 4.583477 4.100642 2.184813 2.851731 1.099563 3.477295 2.730650 4.232879 2.710690 5.135590 2.799893 6.606103 4.926434 7.667990 9.091611 3.845684 3.245213 0.000000 2.463691 2.609178 3.960700 6.144889 4.079765 4.581450 2.179790 2.810165 1.100601 2.714054 3.474609 5.050909 3.711358 6.252791 3.419062 7.593835 4.914369 8.828031 10.153119 3.811977 2.597329 1.807123 0.000000 2.959496 6.426947 5.296835 7.485423 6.588447 6.126590 5.639975 7.074975 4.652141 6.071705 5.473264 1.108628 2.179724 2.182214 7.389259 2.814156 6.676012 4.253046 5.278608 7.808485 7.445751 4.711654 5.205460 0.000000 2.987991 6.183367 4.292228 6.155748 5.726386 4.862867 5.070606 6.559003 4.534112 5.523256 4.481942 1.108000 2.173192 2.184405 6.936436 2.805245 5.485342 4.250578 5.269573 7.093326 7.137209 4.629070 5.359900 1.779477 0.000000 2.470484 5.431709 2.387151 6.047636 5.239430 4.009915 3.582441 4.747106 2.931397 4.663053 3.015133 2.198290 1.103068 2.851299 4.721050 4.279888 5.055632 5.320281 6.715377 5.427348 5.429106 2.535245 3.910807 3.107796 2.523660 0.000000 2.473844 5.753745 3.927879 7.441615 6.217808 5.509005 4.384998 5.464289 3.138364 5.346299 4.382637 2.191947 1.104357 2.814126 5.374707 4.261511 6.371391 5.286574 6.693862 6.363426 5.857612 2.690585 3.723780 2.546751 3.100090 1.803232 0.000000 4.557653 7.872215 4.530291 7.752876 7.452663 5.982996 6.150694 7.321025 5.501470 7.102484 5.334047 2.183823 2.773865 1.109748 7.154555 2.180603 7.024421 2.810364 4.248138 7.920185 8.044740 5.058275 6.403669 3.097477 2.543198 2.619384 3.124437 0.000000 4.544835 8.070607 5.503537 8.846160 8.137039 7.054021 6.637804 7.799274 5.610864 7.542844 6.199477 2.184806 2.790569 1.109903 7.610718 2.180270 7.991632 2.806117 4.246842 8.577896 8.332065 5.149689 6.286575 2.531395 3.099581 3.199590 2.594720 1.777619 0.000000 5.982868 5.139156 4.160675 6.727920 5.453789 4.985404 3.584763 2.171565 4.141931 4.652771 4.075950 7.861591 6.392868 8.597003 1.105101 10.074837 5.677916 10.971092 12.430792 2.462009 2.536570 3.854198 4.282400 8.486996 8.035002 5.806620 6.427188 8.192526 8.653093 0.000000 5.021262 5.118465 2.516388 5.939693 4.974814 3.843418 2.907537 2.207450 3.443241 4.308720 2.800582 6.459295 5.072332 7.071496 1.103018 8.518945 4.877346 9.359849 10.804994 2.590952 3.114927 2.955812 4.024684 7.222077 6.585421 4.307720 5.234807 6.560886 7.216291 1.788851 0.000000 4.674483 4.688154 3.518643 6.883163 5.355484 4.871451 2.973519 2.204691 2.863413 4.281377 3.616604 6.463620 4.940118 7.182747 1.103833 8.697616 5.689435 9.601946 11.083226 3.108584 2.517920 2.318557 3.009070 7.011753 6.810393 4.503862 4.805212 6.902373 7.119179 1.780910 1.784070 0.000000 5.469317 8.933587 7.018340 9.221345 8.789543 7.948253 7.940176 9.347272 7.058383 8.460248 7.450431 2.804774 4.237045 2.181982 9.486272 1.110076 8.605335 2.180037 2.803956 10.015231 9.846289 6.930568 7.704125 2.584631 3.123555 4.815093 4.463956 3.096739 2.537383 10.578255 9.117943 9.121921 0.000000 5.484225 8.759698 6.286420 8.183904 8.165456 7.019319 7.541343 8.955072 6.974874 8.074891 6.750798 2.807580 4.228473 2.181650 9.126100 1.109917 7.720623 2.180255 2.801723 9.461248 9.607551 6.864938 7.803163 3.145200 2.578249 4.452532 4.792378 2.534385 3.096270 10.206530 8.609889 8.955063 1.776341 0.000000 4.717910 2.511727 5.115415 2.534517 1.025410 3.280448 3.441195 4.177524 4.516667 2.081936 3.866571 6.907835 6.249188 8.293763 5.660505 9.179869 2.066902 10.583742 11.577134 3.891667 4.281150 5.471079 4.733366 7.178624 6.375492 6.142194 7.023517 8.282546 8.917098 6.251141 5.930448 6.221812 9.381225 8.786139 0.000000 4.755833 5.116877 2.504215 2.530349 3.278510 1.025451 3.433018 4.204295 4.529143 3.866090 2.082283 5.577667 4.992238 6.373780 4.793091 7.302307 2.066420 8.340175 9.423937 3.907082 5.160314 4.758694 5.473190 6.417864 4.963001 4.231688 5.900430 5.845820 7.127247 5.539646 4.230822 5.493199 7.958823 6.838991 4.106427 0.000000 6.966376 10.348557 6.955180 9.795924 9.804231 8.257312 8.699658 9.873699 8.062357 9.581735 7.789446 4.248009 5.242882 2.803601 9.648972 2.178283 9.252409 1.109188 2.181922 10.425091 10.619313 7.612282 8.931973 4.784975 4.444897 5.196081 5.452933 2.577134 3.124016 10.653336 8.976759 9.389603 3.093586 2.534524 10.575075 7.944229 0.000000 6.956314 10.497593 7.625321 10.678045 10.330622 9.061255 9.049547 10.233122 8.137086 9.910052 8.404782 4.247570 5.252163 2.806167 9.993277 2.178389 10.003181 1.109199 2.182068 10.932437 10.838203 7.674439 8.848044 4.437731 4.782299 5.512403 5.169858 3.134326 2.575223 11.013049 9.468079 9.552177 2.532233 3.093762 11.075010 8.927338 1.774898 0.000000 8.070566 11.375535 8.633287 10.493160 10.708357 9.427890 10.104373 11.468351 9.526482 10.678023 9.221897 5.313089 6.695254 4.282438 11.514506 2.843720 10.157601 2.198157 1.106394 11.954345 12.160896 9.316904 10.350004 5.505195 5.195141 6.861378 7.078993 4.469120 4.811925 12.568992 10.906677 11.318443 3.169161 2.616892 11.309146 9.102406 2.546753 3.108299 0.000000 8.058799 11.508820 9.183451 11.322716 11.191893 10.141122 10.406543 11.779078 9.587869 10.972292 9.748169 5.309891 6.700386 4.282428 11.804961 2.841122 10.846896 2.198246 1.106531 12.399856 12.351463 9.366337 10.274780 5.200854 5.484972 7.103686 6.860311 4.813144 4.472119 12.875976 11.315903 11.453329 2.616271 3.161189 11.777143 9.974785 3.108366 2.549297 1.785632 0.000000 8.913869 12.373189 9.393857 11.838753 11.892044 10.525581 10.967080 12.230558 10.238547 11.705352 10.134259 6.094021 7.330774 4.778035 12.080638 3.539287 11.387339 2.204421 1.105556 12.805480 12.911542 9.869162 11.022319 6.266136 6.261178 7.499590 7.469824 4.937207 4.933340 13.105697 11.459279 11.766917 3.819334 3.819258 12.566549 10.219893 2.531184 2.529126 1.787161 1.787291 0.000000 C13H22N2O3S 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 0 0 0 264.21569999999986 AuxInfo=1/0/N:19,15,18,8,16,14,12,13,9,10,11,17,7,5,6,2,3,4,1/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCC3C3CCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s5s7;s3s6s7;;s1s12;s12;s8;s14;s4s5s6;s16;s18;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s5;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5358466 0.1338157 0.1267988 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= 13203 NPrTT= 65444 LenC2= 11011 LenP2D= 33846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.46D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1240.13019853672 -1239.67723629954 0.452962237180 -1240.44409016372 -0.766853864182 -1240.69269301478 -0.248602851058 -1240.70944061731 -0.016747602530 -1240.71867266767 -0.009232050358 -1240.71886820659 -0.000195538917 -1240.71889082798 -0.000022621393 -1240.71890017119 -0.000009343208 -1240.71916954897 -0.000269377781 -1240.71916955473 -0.000000005767 -1240.71916984555 -0.000000290810 -1240.71917014795 -0.000000302402 -1240.71917023105 -0.000000083106 -1240.71917023308 -0.000000002027 -1240.71917023322 -0.000000000141 -1240.71917023329 -0.000000000068 -1240.71917023328 0.000000000013 -1240.71917023 18 1.235526235910e+03 -6.112946494698e+03 2.035601580748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 4160749568 MDV= 3728268547 LenX= 3728268547 LenY= 3728209542 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469333. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.70D+02 8.65D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.24D+02 2.51D+00. 123 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.33D-01 1.11D-01. 123 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.60D-04 3.58D-03. 72 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 6.25D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.84D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.29D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.853 -1.987 180.246 8.864 -0.932 155.982 301.463 -17.871 340.812 36.911 7.209 298.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2202.200S 2017-05-12T21:10:23.000+02:00 -88.07591 -18.78023 -18.77959 -18.77781 -14.07702 -14.07640 -10.07598 -10.04752 -10.04525 -9.96771 -9.93751 -9.93258 -9.91912 -9.90014 -9.89758 -9.89242 -9.88888 -9.88813 -9.87948 -7.67651 -5.69993 -5.69516 -5.68551 -1.01784 -0.99111 -0.98880 -0.90321 -0.86691 -0.78244 -0.73691 -0.71348 -0.69150 -0.67348 -0.64625 -0.63141 -0.61770 -0.59549 -0.58158 -0.55096 -0.53406 -0.52109 -0.51876 -0.51209 -0.47262 -0.45754 -0.43027 -0.42610 -0.41846 -0.41219 -0.40649 -0.40062 -0.39583 -0.39234 -0.38005 -0.37714 -0.37465 -0.35929 -0.35822 -0.35432 -0.34265 -0.33748 -0.33494 -0.32413 -0.31547 -0.31322 -0.30450 -0.28684 -0.28361 -0.27633 -0.27522 -0.27374 -0.26977 -0.26815 -0.26476 -0.25223 -0.23045 -0.19184 -0.10131 -0.06730 -0.01161 0.00165 0.01492 0.03954 0.06016 0.07605 0.08444 0.08888 0.09201 0.10132 0.10719 0.11181 0.11717 0.12018 0.12377 0.13460 0.13825 0.13961 0.14578 0.14643 0.14807 0.15320 0.16084 0.16951 0.17427 0.17668 0.17923 0.18010 0.18395 0.18470 0.18861 0.20017 0.20333 0.21008 0.21567 0.21919 0.22685 0.23628 0.24570 0.24755 0.25039 0.25754 0.26288 0.27610 0.27791 0.28045 0.28899 0.29752 0.30051 0.30507 0.30742 0.31658 0.32287 0.33812 0.34255 0.34465 0.34926 0.36009 0.36697 0.37701 0.38011 0.39033 0.40296 0.41671 0.42674 0.43569 0.43854 0.44538 0.45026 0.47110 0.47722 0.48120 0.48814 0.48963 0.49309 0.50658 0.51317 0.52681 0.53090 0.54129 0.56116 0.57423 0.59018 0.60895 0.62201 0.66268 0.66882 0.69203 0.70232 0.70724 0.74961 0.76780 0.78266 0.79633 0.80243 0.80738 0.83153 0.84299 0.84695 0.85729 0.85961 0.87643 0.89886 0.90368 0.91999 0.94600 0.96024 0.96341 0.97837 0.99410 0.99729 0.99954 1.00269 1.04796 1.05920 1.07558 1.08378 1.08544 1.10020 1.12108 1.12894 1.13810 1.14343 1.14920 1.15840 1.16939 1.17575 1.18843 1.19696 1.23269 1.25087 1.28209 1.31228 1.35853 1.39526 1.45121 1.49500 1.61235 1.70402 1.76360 5.16840 5.18848 5.30897 7.46051 22.30660 22.39498 22.46770 22.48801 22.56638 22.57855 22.58030 22.61199 22.63758 22.64608 22.65400 22.67231 22.68017 31.42329 31.45412 41.50006 41.53306 41.56280 191.70533 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 39 40 41 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.155165 -0.207274 -0.237343 -0.220425 -0.364429 -0.373424 0.121101 -0.396903 -0.780544 0.182854 0.206486 -0.335048 -0.694216 -0.356212 -0.702464 -0.349293 0.158010 -0.354456 -0.694443 0.218854 0.252023 0.292173 0.291675 0.208699 0.210032 0.294292 0.255348 0.192656 0.188048 0.222678 0.253903 0.223928 0.188515 0.189429 0.369031 0.364790 0.195368 0.194783 0.210367 0.210229 0.216037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N C C C C C C C C C C C C C 0.155165 -0.207274 -0.237343 -0.220425 0.004602 -0.008635 0.121101 0.073974 -0.196696 0.182854 0.206486 0.083683 -0.144576 0.024492 -0.001954 0.028651 0.158010 0.035695 -0.057810 0.00000 6.76119494e-02 -6.40124042e-01 8.57267026e-01 2.13853425e+02 -1.98736938e+00 1.80245742e+02 8.86426506e+00 -9.31505302e-01 1.55982263e+02 -8.0747 -4.1138 0.0008 0.0015 0.0021 7.8450 15.1716 27.6709 33.1904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6487 26.5578 33.1406 37.9116 61.9824 73.7909 79.2890 98.9129 119.6664 121.2993 131.8101 144.3708 147.9836 162.7124 177.7052 188.7317 229.4422 230.0757 251.1628 270.7825 291.2170 319.2088 357.0626 359.8507 407.1167 420.7012 437.2353 459.6408 486.1513 584.5660 623.4033 648.5985 663.3347 689.7454 695.3956 708.1095 725.6259 738.7593 744.7410 755.9159 774.8103 789.2953 791.5287 824.8618 872.8629 889.8216 930.5607 972.2570 984.0278 991.2349 1007.0147 1012.4962 1033.0479 1053.5834 1066.4673 1067.9815 1079.6083 1100.0501 1116.9525 1160.0093 1185.9990 1190.8929 1225.5011 1239.0228 1241.4223 1254.9334 1270.5954 1279.2298 1286.9412 1289.3129 1295.0992 1314.1086 1318.3143 1334.4648 1346.7291 1352.5629 1365.3703 1377.3887 1378.8985 1390.0037 1404.1707 1419.3453 1460.7759 1465.2687 1465.3717 1466.8094 1473.5474 1477.1604 1477.5663 1482.1465 1488.3004 1489.3409 1613.2522 1651.3237 1678.4844 2955.1919 2959.5345 2968.9918 2972.3338 2978.6118 2982.7265 2992.4717 2995.1192 3007.6835 3011.1835 3027.9018 3044.4352 3044.5871 3057.4331 3069.1092 3071.7082 3085.0465 3092.3763 3101.0908 3138.0686 3519.3755 3521.2675 5.7664 4.9230 3.5256 2.0106 3.6339 3.9165 2.4708 1.9216 4.1740 3.7760 3.3474 2.1009 5.1676 8.7731 4.1407 2.3801 1.9172 1.5970 1.9174 2.2007 3.0433 3.2311 9.6847 10.0219 4.2355 3.9372 3.4517 4.6703 8.8165 9.1618 3.8936 2.7528 2.8580 4.2022 5.3006 5.6463 1.0670 4.5466 1.1261 1.7267 1.3373 1.5417 1.2406 1.9390 1.2088 1.8929 3.3912 1.1820 2.0253 3.4182 3.4007 1.9104 3.4437 3.7261 2.7393 1.1288 2.2572 1.8865 2.4712 2.8417 2.1620 1.6833 1.3030 1.4039 1.5504 1.2337 1.2655 1.1363 1.0886 1.6643 1.1015 1.4355 1.5681 1.9353 1.4768 1.6382 8.5917 1.6260 1.9515 1.2158 1.2015 1.0957 1.0844 1.0746 1.0707 1.0812 1.0739 1.0431 1.0433 1.0791 1.0901 1.0518 6.7086 8.6190 5.4756 1.0588 1.0589 1.0587 1.0368 1.0591 1.0599 1.0978 1.0370 1.0995 1.0588 1.1034 1.1015 1.1043 1.0573 1.1008 1.0993 1.0987 1.1085 1.1006 1.1076 1.0758 1.0780 0.0007 0.0020 0.0023 0.0017 0.0082 0.0126 0.0092 0.0111 0.0352 0.0327 0.0343 0.0258 0.0667 0.1368 0.0770 0.0499 0.0595 0.0498 0.0713 0.0951 0.1521 0.1940 0.7275 0.7646 0.4136 0.4106 0.3888 0.5813 1.2277 1.8446 0.8915 0.6823 0.7409 1.1779 1.5102 1.6681 0.3310 1.4620 0.3680 0.5813 0.4730 0.5659 0.4579 0.7773 0.5426 0.8831 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