Gaussian 09 GINC-KIMIK2124 CBGUSER 000088002 EM64L-G09RevD.01 16-Jun-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 322.23189999999977 0 1 AuxInfo=1/0/N:23,15,13,14,11,12,22,19,18,21,10,17,20,16,7,8,9,2,5,6,3,4,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:42SO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s5s6;s7;s10;s10;s11;s12;s13s14;s2s7s8;s1;s17;s17;s9s18;s20;s19s21;s21;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;s18;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22275.inp" -scrdir="/scratch/" chk=000088002.chk nprocshared=8 mem=31GB #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 000088002 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 2 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 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 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 R42 R43 1 1 1 1 2 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 23 3 4 8 17 16 9 9 10 16 35 16 36 20 11 12 24 13 25 26 14 27 28 15 29 30 15 31 32 33 34 18 19 20 37 22 38 21 22 23 39 40 41 42 1.4502 1.4501 1.7095 1.7675 1.2274 1.2537 1.2537 1.4459 1.3814 1.0153 1.4312 1.0278 1.4222 1.5324 1.5323 1.0973 1.5286 1.0967 1.0976 1.5289 1.0975 1.0967 1.5257 1.0968 1.096 1.5255 1.0961 1.0963 1.0971 1.0958 1.3843 1.3843 1.3949 1.0861 1.395 1.0855 1.3949 1.3949 1.4948 1.0867 1.0951 1.095 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 3 3 3 4 4 8 10 10 16 1 1 16 5 5 6 7 7 7 11 11 12 10 10 10 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 15 15 31 13 13 13 14 14 33 2 2 7 1 1 18 17 17 20 17 17 22 9 9 18 20 20 22 19 19 21 21 21 21 40 40 41 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 4 8 17 8 17 17 16 35 35 16 36 36 6 20 20 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 7 8 8 18 19 19 20 37 37 22 38 38 18 21 21 22 23 23 21 39 39 40 41 42 41 42 42 120.4689 109.3523 108.137 109.2531 106.8113 101.0333 122.9452 118.9506 118.0305 125.3678 116.9004 117.6772 122.2127 118.8879 118.8994 111.0627 111.0768 107.219 111.251 108.0163 108.0317 112.4984 110.583 108.8922 109.293 108.6588 106.7302 112.495 108.9569 110.3191 108.7094 109.339 106.8477 111.6603 109.7075 109.517 109.5046 109.5598 106.7679 111.657 109.3798 110.0869 109.4368 109.5736 106.5726 111.7238 109.3654 109.6763 109.3754 109.6822 106.8956 124.6768 122.7546 112.5682 119.2445 119.2249 121.5305 119.2391 119.6718 121.0884 119.2361 121.9077 118.8542 119.0553 120.9476 119.997 120.0029 121.337 118.6601 119.9943 118.9408 121.0648 112.02 112.0229 110.195 112.4737 104.8061 104.8075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 3 3 4 4 17 17 3 3 4 4 8 8 16 16 16 35 35 35 10 10 35 35 1 1 36 36 5 5 6 6 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 10 10 10 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 1 1 19 19 1 1 18 18 17 17 37 37 17 17 38 38 9 9 18 18 20 20 23 23 20 20 20 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 10 10 10 10 10 10 16 16 16 16 16 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 16 36 16 36 16 36 18 19 18 19 18 19 11 12 24 11 12 24 2 8 2 8 2 7 2 7 18 21 18 21 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 14 33 34 14 33 34 14 33 34 13 33 34 13 33 34 13 33 34 20 37 20 37 22 38 22 38 9 21 9 21 21 39 21 39 22 23 22 23 19 39 19 39 40 41 42 40 41 42 30.8682 -146.3725 164.6527 -12.5879 -82.9996 99.7598 -24.8483 155.22 -155.8721 24.1962 89.9318 -89.9999 87.81 -147.81 -29.9868 -89.0014 35.3785 153.2018 -0.0046 -179.7536 176.8346 -2.9145 0.2435 179.9981 177.4648 -2.7806 -0.01 -179.9237 179.9799 0.0662 71.7264 -50.79 -167.7597 -52.5548 -175.0712 67.9591 -170.962 66.5215 -50.4482 -71.717 167.6633 50.6645 52.5562 -68.0634 174.9377 170.9542 50.3345 -66.6643 53.7498 -67.8417 175.2804 176.9902 55.3987 -61.4792 -66.8983 171.5102 54.6323 -53.7604 -175.0405 68.1786 67.0014 -54.2787 -171.0596 -176.6933 62.0266 -54.7543 -54.3287 66.9079 -176.1658 67.38 -171.3833 -54.4571 -175.8346 -54.598 62.3283 54.3302 -66.9006 176.1639 175.5772 54.3464 -62.5891 -67.9041 170.8651 53.9296 -179.9206 -0.2016 0.0095 179.7284 179.9332 0.4485 0.0031 -179.4816 -179.9319 -0.0174 0.3533 -179.7322 -0.0078 -179.8855 179.4928 -0.3849 179.9256 -0.0835 0.0128 -179.9963 -0.0001 179.8749 -179.9912 -0.1162 -63.6869 63.7857 -179.9488 116.3042 -116.2233 0.0422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 13595 LenP2D= 41703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.58D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00295 0.00533 0.00562 0.00637 0.00673 0.00945 0.01157 0.01244 0.01428 0.01650 0.01780 0.01862 0.01906 0.01978 0.02034 0.02144 0.02156 0.02173 0.02212 0.02245 0.02268 0.03634 0.03883 0.04022 0.04124 0.04406 0.04704 0.04865 0.04885 0.05431 0.05516 0.05691 0.05918 0.06215 0.06877 0.07133 0.07271 0.07992 0.08148 0.08154 0.08193 0.08270 0.08332 0.08774 0.09730 0.10118 0.11060 0.12086 0.12144 0.13175 0.14264 0.14834 0.15397 0.15573 0.15855 0.15966 0.15995 0.16009 0.16034 0.16069 0.17405 0.18310 0.19804 0.21232 0.21934 0.22224 0.22566 0.23061 0.24452 0.24770 0.24985 0.25123 0.25544 0.25869 0.26540 0.27150 0.28063 0.28156 0.28629 0.29429 0.29610 0.29774 0.32644 0.33100 0.33897 0.33960 0.33972 0.34012 0.34024 0.34046 0.34054 0.34077 0.34109 0.34129 0.34148 0.34208 0.34259 0.34346 0.35185 0.35352 0.35686 0.38613 0.39562 0.40362 0.41713 0.42989 0.43142 0.45147 0.45598 0.46874 0.47836 0.48067 0.49106 0.63016 0.71360 0.80437 0.81911 0.89729 0.92958 RFO step: Lambda=-2.20992700D-07. 1 2 3 0.00114682 0.00000129 0.00000000 0.00000110 0.00000100 0.00000100 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 R42 R43 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 A77 A78 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 D107 D108 D109 D110 D111 D112 D113 D114 3.05080 3.07489 3.48002 3.56337 2.39661 2.43523 2.44115 2.81033 2.60718 1.92874 2.67805 1.94185 2.81621 2.93416 2.92593 2.08932 2.92130 2.08812 2.09576 2.92896 2.09240 2.09234 2.92632 2.09684 2.09102 2.92595 2.09114 2.10098 2.09715 2.09182 2.63608 2.65173 2.67073 2.06483 2.66384 2.06864 2.69929 2.68608 2.86182 2.06869 2.08518 2.08541 2.08397 2.11577 1.94904 1.91551 1.75648 1.88544 1.81433 2.11662 2.06307 2.10314 2.10314 1.93438 2.17688 2.16058 2.05470 2.06786 1.95090 1.90522 1.85506 1.93656 1.89450 1.91982 1.96038 1.90259 1.88000 1.94162 1.91044 1.86539 1.96589 1.87606 1.91952 1.89626 1.93729 1.86484 1.94305 1.91044 1.91600 1.91042 1.92310 1.85890 1.94308 1.90999 1.93040 1.92655 1.90490 1.84661 1.94343 1.90383 1.92732 1.90079 1.92241 1.86405 2.16806 2.11285 2.00184 2.08155 2.04044 2.16002 2.04040 2.13130 2.11142 2.05049 2.10290 2.12956 2.01448 2.12346 2.14525 2.03219 2.18141 2.06941 2.13780 2.07857 2.06681 1.93932 1.95643 1.92051 1.84320 1.90223 1.89989 0.89621 -1.87320 -3.11879 0.39500 -1.16776 2.34602 -0.52607 2.56538 -2.86679 0.22465 1.56085 -1.63089 1.35125 -2.78288 -0.71291 -1.76191 0.38716 2.45713 0.04438 -3.06596 -3.12630 0.04655 0.30608 -2.86568 3.02133 -0.15043 0.33176 -2.80813 -2.80088 0.34242 1.20066 -0.95945 -2.97746 -0.93052 -3.09063 1.17455 -3.04206 1.08102 -0.93699 -1.23350 2.96148 0.93742 0.92408 -1.16413 3.09500 3.02062 0.93241 -1.09165 0.95764 -1.15680 3.09184 3.09583 0.98139 -1.05315 -1.12977 3.03897 1.00442 -0.94380 -3.07825 1.17724 1.13267 -1.00178 -3.02948 -3.10491 1.04383 -0.98387 -0.96473 1.13355 -3.10620 1.14972 -3.03518 -0.99175 -3.09482 -0.99654 1.04689 0.95531 -1.14476 3.09960 3.08017 0.98010 -1.05873 -1.18052 3.00260 0.96377 3.10707 -0.04602 0.01927 -3.13381 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0.00021 -0.00017 -0.00002 -0.00007 0.00008 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00006 0.00004 0.00002 -0.00007 0.00002 0.00005 0.00134 0.00035 0.00141 0.00041 0.00147 0.00047 -0.00061 -0.00048 -0.00076 -0.00063 -0.00070 -0.00057 -0.00019 -0.00021 -0.00025 -0.00077 -0.00079 -0.00083 -0.00039 -0.00036 0.00020 0.00023 -0.00089 -0.00092 0.00040 0.00037 0.00136 0.00133 0.00161 0.00159 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00003 0.00003 0.00003 0.00012 0.00001 0.00001 0.00010 0.00005 0.00004 0.00013 -0.00003 -0.00008 -0.00007 -0.00006 -0.00011 -0.00010 -0.00002 -0.00007 -0.00006 0.00009 0.00010 0.00009 0.00005 0.00006 0.00005 0.00004 0.00005 0.00003 0.00010 0.00012 0.00013 0.00013 0.00015 0.00015 0.00011 0.00014 0.00014 -0.00015 -0.00019 -0.00019 -0.00011 -0.00014 -0.00014 -0.00017 -0.00021 -0.00021 0.00025 0.00025 0.00011 0.00011 -0.00015 -0.00006 -0.00001 0.00008 -0.00012 -0.00010 -0.00013 -0.00011 -0.00011 -0.00010 -0.00020 -0.00020 0.00002 0.00034 0.00000 0.00032 0.00011 0.00011 -0.00019 -0.00019 -0.00125 -0.00136 -0.00125 -0.00093 -0.00103 -0.00092 3.05047 3.07512 3.47913 3.56374 2.39647 2.43526 2.44116 2.81038 2.60719 1.92873 2.67810 1.94185 2.81623 2.93416 2.92599 2.08932 2.92127 2.08810 2.09575 2.92891 2.09240 2.09235 2.92631 2.09682 2.09103 2.92596 2.09113 2.10096 2.09713 2.09182 2.63603 2.65172 2.67082 2.06479 2.66380 2.06864 2.69929 2.68611 2.86179 2.06869 2.08517 2.08542 2.08395 2.11586 1.94901 1.91545 1.75642 1.88554 1.81426 2.11660 2.06297 2.10328 2.10385 1.93446 2.17652 2.16043 2.05483 2.06789 1.95090 1.90519 1.85507 1.93656 1.89455 1.91979 1.96035 1.90258 1.87998 1.94162 1.91049 1.86540 1.96591 1.87600 1.91951 1.89628 1.93734 1.86480 1.94310 1.91043 1.91599 1.91044 1.92305 1.85890 1.94310 1.91004 1.93042 1.92651 1.90487 1.84659 1.94348 1.90384 1.92728 1.90078 1.92239 1.86407 2.16814 2.11300 2.00161 2.08159 2.04034 2.16009 2.04036 2.13151 2.11126 2.05048 2.10283 2.12965 2.01449 2.12346 2.14524 2.03220 2.18144 2.06937 2.13780 2.07860 2.06678 1.93926 1.95647 1.92054 1.84313 1.90224 1.89994 0.89755 -1.87285 -3.11738 0.39540 -1.16629 2.34650 -0.52668 2.56490 -2.86756 0.22402 1.56015 -1.63146 1.35105 -2.78309 -0.71316 -1.76268 0.38636 2.45629 0.04400 -3.06631 -3.12610 0.04678 0.30519 -2.86659 3.02173 -0.15006 0.33312 -2.80679 -2.79926 0.34401 1.20061 -0.95947 -2.97748 -0.93054 -3.09062 1.17456 -3.04206 1.08105 -0.93696 -1.23347 2.96151 0.93753 0.92409 -1.16412 3.09509 3.02066 0.93245 -1.09152 0.95761 -1.15688 3.09177 3.09577 0.98128 -1.05325 -1.12979 3.03890 1.00437 -0.94371 -3.07815 1.17733 1.13272 -1.00172 -3.02943 -3.10487 1.04387 -0.98383 -0.96463 1.13367 -3.10607 1.14985 -3.03503 -0.99159 -3.09471 -0.99640 1.04703 0.95516 -1.14495 3.09941 3.08007 0.97996 -1.05887 -1.18069 3.00239 0.96356 3.10732 -0.04576 0.01938 -3.13370 -3.09988 0.01902 -0.01077 3.10812 3.13364 -0.00966 0.00339 -3.13991 -0.00838 3.12930 -3.12690 0.01078 3.13216 0.01125 -0.00762 -3.12853 0.01692 -3.12079 3.13922 0.00152 -1.18787 0.86989 2.98686 1.97480 -2.25062 -0.13365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000024 0.006246 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.535625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 23 3 4 8 17 16 9 9 10 16 35 16 36 20 11 12 24 13 25 26 14 27 28 15 29 30 15 31 32 33 34 18 19 20 37 22 38 21 22 23 39 40 41 42 1.6144 1.6272 1.8415 1.8857 1.2682 1.2887 1.2918 1.4872 1.3797 1.0206 1.4172 1.0276 1.4903 1.5527 1.5483 1.1056 1.5459 1.105 1.109 1.5499 1.1072 1.1072 1.5485 1.1096 1.1065 1.5483 1.1066 1.1118 1.1098 1.1069 1.395 1.4032 1.4133 1.0927 1.4096 1.0947 1.4284 1.4214 1.5144 1.0947 1.1034 1.1036 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 3 3 3 4 4 8 10 10 16 1 1 16 5 5 6 7 7 7 11 11 12 10 10 10 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 15 15 31 13 13 13 14 14 33 2 2 7 1 1 18 17 17 20 17 17 22 9 9 18 20 20 22 19 19 21 21 21 21 40 40 41 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 4 8 17 8 17 17 16 35 35 16 36 36 6 20 20 11 12 24 12 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 15 31 32 31 32 32 14 33 34 33 34 34 7 8 8 18 19 19 20 37 37 22 38 38 18 21 21 22 23 23 21 39 39 40 41 42 41 42 42 121.2246 111.6716 109.7507 100.6388 108.0275 103.9534 121.2735 118.2051 120.5011 120.501 110.832 124.7262 123.7922 117.7257 118.4799 111.7784 109.161 106.2871 110.957 108.5469 109.9978 112.3212 109.0104 107.7161 111.2467 109.4599 106.8792 112.637 107.4901 109.9803 108.6477 110.9985 106.8475 111.3285 109.4604 109.7787 109.459 110.1856 106.5072 111.3301 109.4343 110.604 110.3833 109.1425 105.8029 111.3505 109.0813 110.4275 108.9073 110.1461 106.8024 124.2206 121.0576 114.6972 119.2638 116.9084 123.7603 116.9063 122.1146 120.9757 117.4845 120.4871 122.015 115.421 121.6654 122.9136 116.436 124.9855 118.5686 122.4871 119.0933 118.4192 111.1146 112.0952 110.0374 105.6078 108.9896 108.8554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D107 D108 D109 D110 D111 D112 D113 3 3 4 4 17 17 3 3 4 4 8 8 16 16 16 35 35 35 10 10 35 35 1 1 36 36 5 5 6 6 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 10 10 10 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 1 1 19 19 1 1 18 18 17 17 37 37 17 17 38 38 9 9 18 18 20 20 23 23 20 20 20 22 22 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 10 10 10 10 10 10 16 16 16 16 16 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 16 36 16 36 16 36 18 19 18 19 18 19 11 12 24 11 12 24 2 8 2 8 2 7 2 7 18 21 18 21 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 14 33 34 14 33 34 14 33 34 13 33 34 13 33 34 13 33 34 20 37 20 37 22 38 22 38 9 21 9 21 21 39 21 39 22 23 22 23 19 39 19 39 40 41 42 40 41 51.3488 -107.3263 -178.6934 22.6316 -66.9078 134.4171 -30.1414 146.9852 -164.2551 12.8715 89.4301 -93.4433 77.4207 -159.447 -40.8465 -100.9498 22.1825 140.783 2.5429 -175.6663 -179.1237 2.667 17.5373 -164.1912 173.1097 -8.6188 19.0084 -160.894 -160.4785 19.6191 68.7926 -54.9724 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.23189999999977 AuxInfo=1/0/N:23,15,13,14,11,12,22,19,18,21,10,17,20,16,7,8,9,2,5,6,3,4,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:42SO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s5s6;s7;s10;s10;s11;s12;s13s14;s2s7s8;s1;s17;s17;s9s18;s20;s19s21;s21;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;s18;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.105893 0.000000 1.450179 2.887676 0.000000 1.450083 4.453190 2.517614 0.000000 5.222650 4.663390 4.906892 6.443545 0.000000 6.279659 6.263181 6.374879 7.251888 2.195283 0.000000 3.979211 2.311756 4.432679 4.891363 6.483905 7.645948 0.000000 1.709489 2.335743 2.582320 2.580676 5.720212 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2.833695 4.146002 6.877035 6.585205 7.646619 7.110474 7.869872 8.095737 8.771464 2.434966 1.778360 0.000000 7.342571 4.917235 7.473149 8.369192 8.759487 9.699385 3.408952 5.744009 9.010872 2.157275 2.818268 1.107250 3.384584 2.173891 2.825586 4.578110 7.973677 7.894602 8.888050 8.771318 9.643880 9.666484 10.769519 2.447671 3.816488 2.639409 0.000000 6.356965 4.532637 6.437174 7.220058 8.746175 9.899362 2.675264 4.772272 9.031525 2.189716 3.515677 1.107219 3.996474 2.204127 3.525344 3.877386 7.357675 7.500615 8.295156 8.585739 9.449122 9.281208 10.732106 2.545073 4.343625 3.832576 1.778361 0.000000 5.939529 4.284792 6.918625 6.560132 8.031497 8.198796 2.850731 4.246212 7.692525 2.867923 2.182636 3.405928 1.109599 2.846161 2.184952 3.631900 6.062945 6.392260 6.389304 6.993676 7.306248 7.001588 8.304174 3.873860 2.514184 3.096094 4.073299 4.241358 0.000000 7.294333 5.134311 8.160596 8.089515 8.312091 8.233620 4.120630 5.717399 7.952770 3.526327 2.184446 3.989819 1.106520 3.517202 2.192009 4.848821 7.120178 7.167410 7.456550 7.525319 7.854638 7.807754 8.626613 4.337057 2.543507 2.500459 4.208050 5.041792 1.775759 0.000000 8.008523 6.257104 8.468123 8.613943 10.495433 11.236258 4.088071 6.207970 10.549208 3.525375 3.987535 2.183617 3.518570 1.106582 2.194409 5.467203 8.822986 9.102526 9.477569 10.017858 10.641532 10.361113 11.795392 4.349148 5.035605 4.210990 2.484477 2.535988 3.859186 4.360031 0.000000 6.510131 5.158018 7.175234 6.981251 9.511820 10.191634 2.856194 4.679091 9.454573 2.902007 3.434848 2.202549 2.857401 1.111792 2.182301 4.171304 7.341918 7.794613 7.891995 8.739844 9.253736 8.832742 10.457411 3.918534 4.265167 4.105486 3.101875 2.534966 2.697661 3.861617 1.769376 0.000000 8.360482 6.042143 8.936662 9.185144 9.715906 10.073482 4.429895 6.614136 9.636435 3.406068 2.830765 2.836078 2.180177 2.177739 1.109765 5.609937 8.648466 8.685885 9.225379 9.298969 9.860759 9.805288 10.783341 4.187328 3.844864 2.657623 2.651977 3.847016 3.095080 2.500754 2.494943 3.090951 0.000000 8.153358 6.377816 8.986122 8.684511 10.265652 10.485310 4.493238 6.345493 10.027141 4.016434 3.517258 3.518449 2.195418 2.191644 1.106942 5.671740 8.505011 8.810062 8.863667 9.442235 9.795669 9.501165 10.740388 5.039024 4.369939 3.843693 3.834563 4.369170 2.508728 2.538486 2.541431 2.490203 1.779640 0.000000 4.329982 3.245643 4.965588 4.965512 7.665188 8.549988 1.020644 2.523533 7.662181 2.165210 3.140205 2.578963 3.307098 2.792149 3.613210 2.091555 5.287783 5.778793 5.991285 6.865682 7.473681 7.048744 8.804494 2.934455 3.497625 4.089536 3.657406 2.623682 2.843718 4.357948 3.693824 2.218215 4.479858 4.213137 0.000000 2.406903 3.282390 3.448083 2.632788 7.055150 7.960948 2.615776 1.027584 6.948139 4.101865 4.876425 4.873737 5.102360 5.112483 5.761933 2.173339 3.716994 4.644416 4.274167 5.840795 6.274977 5.561042 7.717733 4.522402 4.732185 5.915447 5.911342 4.746255 4.324482 5.964493 5.981478 4.361260 6.694435 6.209605 2.361047 0.000000 2.986139 2.563317 2.846441 4.487749 2.396605 3.897734 4.824640 3.727603 2.647193 5.415121 5.675028 6.870597 6.760478 7.801391 7.975515 3.517158 2.181831 1.092659 3.459804 2.186519 3.483505 3.923145 4.794920 4.970811 4.832468 6.254648 7.392233 7.004341 6.483791 7.210717 8.817596 7.644475 8.472976 8.779354 5.606930 4.720671 0.000000 2.907372 4.940616 4.328295 2.549694 6.057294 6.166327 5.828757 3.736504 5.398176 7.046946 7.131340 8.271634 7.347269 8.470323 8.547563 4.749004 2.173946 3.448966 1.094675 3.910272 3.479359 2.195798 4.720082 7.285575 6.399400 8.117536 9.166555 8.429387 6.487359 7.725257 9.487334 7.815802 9.432938 8.881929 5.978549 4.035891 4.350701 0.000000 4.978364 6.152181 6.149544 5.014825 5.762637 4.982620 7.431309 5.730624 4.706918 8.357201 8.030686 9.738690 8.255682 9.935511 9.667088 6.341519 3.398802 3.925099 2.164745 3.416575 2.167918 1.094704 2.691779 8.528475 7.091294 8.866050 10.485651 10.105474 7.526373 8.317916 11.014518 9.441718 10.425366 9.984835 7.770120 6.234173 5.017740 2.522438 0.000000 6.724715 6.434509 7.477723 7.462812 4.459535 2.528764 8.149399 7.193335 3.177975 8.535460 7.831472 10.042902 8.331026 10.445197 9.875365 7.135838 4.857434 4.317849 4.466216 2.997332 2.171390 3.216672 1.103431 8.481284 6.738363 8.307020 10.480692 10.620210 7.996932 8.103918 11.545965 10.301730 10.324036 10.350452 8.806429 7.995387 5.110262 5.354778 3.390206 0.000000 6.728244 6.922628 7.244717 7.427218 4.099584 2.523264 8.878111 7.611802 2.970759 9.384916 8.915356 10.922488 9.569060 11.471340 11.085556 7.695586 4.874711 4.255975 4.549836 2.903181 2.183693 3.318864 1.103551 9.197850 7.821623 9.416559 11.394296 11.362440 9.197114 9.483193 12.574047 11.278582 11.565761 11.630640 9.549484 8.436933 5.011335 5.463909 3.545247 1.758018 0.000000 6.628644 7.138517 7.506217 7.011994 5.376464 3.850667 8.759989 7.376321 4.149362 9.407021 8.859753 10.888699 9.236320 11.206510 10.751386 7.657257 4.792513 4.649424 3.993277 3.491466 2.157321 2.585149 1.102791 9.428583 7.802710 9.492552 11.467484 11.367943 8.711676 9.104414 12.310578 10.894421 11.341626 11.142666 9.283589 8.055857 5.625977 4.675081 2.284621 1.796003 1.794599 0.000000 0.3217255 0.1259396 0.1080448 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 82349 LenC2= 13433 LenP2D= 40929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.62D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1480.64558495531 -1479.82169345544 0.823891499871 -1479.97684497271 -0.155151517271 -1479.02146027608 0.955384696635 -1481.47592041146 -2.454460135377 -1481.15805908193 0.317861329532 -1481.50479723629 -0.346738154369 -1481.57123171903 -0.066434482738 -1481.58005226256 -0.008820543526 -1481.58625708844 -0.006204825881 -1481.58654477160 -0.000287683158 -1481.58655865014 -0.000013878547 -1481.58656193417 -0.000003284022 -1481.58608747188 0.000474462282 -1481.58608683103 0.000000640852 -1481.58608707824 -0.000000247210 -1481.58608735646 -0.000000278220 -1481.58608890777 -0.000001551311 -1481.58608898016 -0.000000072390 -1481.58608898050 -0.000000000340 -1481.58608898078 -0.000000000280 -1481.58608898079 -0.000000000007 -1481.58608898083 -0.000000000038 -1481.58608898 23 1.478129044810e+03 -7.835100259645e+03 2.696055108444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 4160749568 MDV= 3429865892 LenX= 3429865892 LenY= 3429789275 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63969283e+00 8.05818263e-01 -3.21563376e+00 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014871503 0.106409210 -0.021967325 0.016258428 0.016304090 0.038848136 0.013950436 -0.026300946 0.166708238 0.016634484 -0.133103368 -0.116869761 -0.021085777 -0.009596432 0.045254159 0.030114435 0.039044149 -0.008961980 0.010433310 -0.017281192 -0.013071464 -0.051957818 0.012699248 -0.021935233 -0.002875393 -0.001893573 0.005491407 -0.004850984 0.007446009 0.014423443 0.001167290 0.008203270 -0.000773595 -0.002899362 -0.003335179 -0.001587402 0.000877191 0.002858019 -0.000356509 -0.004863992 0.000282595 0.000528886 -0.001538067 0.002252168 -0.005079179 -0.011177186 -0.009489225 -0.027349433 0.018168853 0.026043072 -0.004636432 -0.007183710 -0.001797464 0.016477705 0.001688581 -0.003387534 -0.019551039 -0.012473751 -0.024663560 -0.013706095 0.018590085 0.020523437 -0.013028342 -0.005300063 -0.008824086 -0.002424385 0.007828042 -0.000800324 -0.026564577 0.003406565 -0.002021800 0.004943554 0.005476321 -0.001354668 0.003924732 -0.003656309 0.003358064 0.005450996 -0.001918829 0.003715542 0.004629550 0.000000761 -0.006419053 0.003527665 0.005183856 -0.003686447 -0.005653735 0.002626210 0.006299312 -0.001586138 -0.006097483 -0.003094645 -0.001977048 0.003738261 -0.005559048 -0.007259435 -0.004697475 0.004341350 0.004476305 -0.002673109 0.002562935 -0.006814400 -0.004746652 -0.000069121 -0.004263837 0.005322980 -0.003781180 0.002206274 -0.001122998 0.001018170 0.007042011 -0.002403286 -0.007488269 -0.001419651 0.003305792 0.002790679 -0.003373531 0.003997966 0.005290580 0.007526458 0.000652254 0.007576937 0.006438454 -0.001028353 -0.005071722 -0.007687446 0.166708238 0.026804332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1481.67276107621 -1481.67313057250 -0.000369496291 -1481.67312593366 0.000004638840 -1481.67313090287 -0.000004969213 -1481.67313271296 -0.000001810093 -1481.67313433484 -0.000001621876 -1481.67335397308 -0.000219638237 -1481.67335425370 -0.000000280625 -1481.67335334508 0.000000908618 -1481.67335434446 -0.000000999378 -1481.67335440143 -0.000000056973 -1481.67335440355 -0.000000002119 -1481.67335440440 -0.000000000843 -1481.67335440450 -0.000000000104 -1481.67335440455 -0.000000000047 -1481.67335440 15 1.475600010644e+03 -7.722794753107e+03 2.642097371258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 4160749568 MDV= 3429865892 LenX= 3429865892 LenY= 3429789275 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.13277 0.85880 0.99349 0.93147 1.06311 1.27253 0.94686 0.35940 0.40557 0.21926 1.13276 0.85882 0.99106 0.93475 1.01165 0.92112 1.35406 0.33615 0.22270 0.43287 1.15914 0.83117 0.82103 0.71893 0.95833 1.05649 1.10138 0.10989 0.30178 0.35663 1.15939 0.83090 0.82157 0.83863 0.91811 1.02944 1.08919 0.29774 0.31429 0.38716 1.15967 0.83047 0.89424 0.65366 0.96265 0.96530 0.97797 0.27897 0.13623 0.12164 1.17439 0.81413 0.73259 0.59104 0.86627 0.80513 0.90507 0.02646 0.00742 0.10899 1.17429 0.81421 0.72345 0.63562 0.92711 0.86399 0.86921 0.21075 0.11548 0.08606 1.17428 0.81421 0.72108 0.65478 0.85598 0.92524 0.88200 0.06982 0.24135 0.12480 1.17429 0.81428 0.72236 0.62589 0.85938 0.91964 0.87668 0.07180 0.20613 0.12824 1.17430 0.81427 0.72275 0.62219 0.91024 0.87519 0.86625 0.20801 0.11682 0.09995 1.17430 0.81428 0.72308 0.62246 0.87108 0.86910 0.91232 0.09531 0.11588 0.18016 1.17449 0.81448 0.79686 0.10103 0.86363 0.81751 0.81318 0.04674 0.07721 0.09565 1.17443 0.81387 0.74976 0.58073 0.81863 0.82218 0.93738 0.12855 0.04874 -0.02964 1.17438 0.81389 0.76110 0.57128 0.81863 0.82715 0.96792 0.11252 0.05840 0.19316 1.17441 0.81400 0.75882 0.55716 0.81560 0.87740 0.91439 0.11413 0.14064 0.09231 1.17438 0.81384 0.76005 0.43710 0.88632 0.84209 0.84264 0.06161 0.04227 -0.07844 1.17446 0.81391 0.76539 0.39278 0.81673 0.85644 0.88282 0.03830 0.02722 -0.14453 1.17439 0.81403 0.75471 0.55172 0.83828 0.85216 0.92157 0.18887 0.09877 0.16507 1.17418 0.81430 0.72538 0.72647 0.89411 0.90705 0.93622 0.18464 0.17571 0.23001 0.51426 0.22252 0.51261 0.24479 0.51255 0.28816 0.51202 0.27740 0.51331 0.26485 0.51346 0.28806 0.51457 0.27753 0.51426 0.27138 0.51584 0.30655 0.51309 0.28973 0.51507 0.28003 0.49623 0.20803 0.48160 0.18007 0.49374 0.15899 0.50470 0.19733 0.51338 0.23252 0.50256 0.23149 0.50365 0.24444 0.51197 0.27067 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 42 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.001190 -0.297101 -0.472471 -0.539387 -0.183259 -0.195931 -0.414773 -0.686413 0.019197 -0.031502 -0.420183 -0.463543 -0.398699 -0.409985 -0.377987 0.399222 -0.044638 -0.298444 -0.258857 0.218134 0.376488 -0.359566 -0.768077 0.263216 0.242596 0.199288 0.210583 0.221840 0.198477 0.207907 0.214361 0.177613 0.197178 0.204903 0.295744 0.338328 0.347271 0.297966 0.254106 0.265950 0.251901 0.217359 0.00000 -1.65270789e+00 7.48931541e-01 -2.48909547e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2008 1.9036 -6.3266 7.8292 -113.5596 -163.9551 -149.0464 2.1949 -14.6086 -2.6452 28.6274 -21.7681 -6.8594 2.1949 -14.6086 -2.6452 -21.7072 103.9539 4.9798 -50.1640 1.2378 -45.0670 1.2213 15.5845 0.4296 -34.3854 -8899.9602 -3177.6096 -1326.1095 50.1086 -280.0705 96.8917 -170.1790 -174.7355 -108.5957 -2094.3264 -1771.0212 -763.3951 -98.9276 -58.3909 -2.7773 0 -1481.6733544 6.316E-9 4.546E-5 21.2837878,-16.184027,-5.0997608,1.6318184,-10.861157,-1.9666195 C01 [X(C14H19N3O5S1)] -1.6527079 0.7489315 -2.4890955 @ -0.000191368 0.000057765 0.000208550 -0.000058138 -0.000052056 -0.000067013 -0.000005442 0.000044917 -0.000130891 0.000008299 -0.000107537 -0.000130711 0.000006187 0.000034170 0.000010351 -0.000027991 0.000000970 0.000052719 0.000007265 -0.000022640 -0.000059222 0.000205008 -0.000090534 0.000035427 0.000012242 -0.000017495 0.000011098 -0.000000286 0.000019546 0.000008199 0.000005073 -0.000004089 -0.000001643 -0.000012326 -0.000010071 -0.000025279 0.000000538 -0.000002579 -0.000001251 -0.000003023 -0.000004811 0.000002684 0.000000053 -0.000000372 -0.000004527 0.000045542 0.000091437 0.000084697 0.000080870 0.000098926 -0.000008737 -0.000075859 -0.000079950 -0.000001018 -0.000006127 0.000002828 0.000019953 0.000019143 0.000025316 -0.000009651 -0.000018042 0.000040168 0.000022331 0.000001238 -0.000009479 -0.000015849 0.000012741 -0.000026954 -0.000028498 -0.000005447 -0.000013331 -0.000004421 -0.000004879 -0.000000565 0.000000586 -0.000002580 -0.000004271 -0.000000406 -0.000002285 -0.000007653 -0.000004568 -0.000001656 -0.000004541 -0.000000269 0.000001981 0.000001224 -0.000000704 -0.000001320 -0.000001058 -0.000002831 0.000002058 -0.000004112 -0.000012862 -0.000000922 0.000002043 -0.000005199 -0.000000106 -0.000008678 -0.000006544 0.000002678 -0.000001110 -0.000006559 -0.000006315 -0.000008979 0.000017373 -0.000021449 0.000012477 0.000007137 0.000021430 0.000016686 0.000000010 0.000003900 0.000002784 0.000001759 0.000006846 0.000008411 0.000008848 0.000004529 -0.000000627 0.000014179 -0.000002326 0.000022205 0.000013861 0.000000266 0.000001619 0.000008892 322.23189999999977 AuxInfo=1/0/N:23,15,13,14,11,12,22,19,18,21,10,17,20,16,7,8,9,2,5,6,3,4,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:42SO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s5s6;s7;s10;s10;s11;s12;s13s14;s2s7s8;s1;s17;s17;s9s18;s20;s19s21;s21;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;s18;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000088002 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H19N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.23189999999977 0 1 AuxInfo=1/0/N:23,15,13,14,11,12,22,19,18,21,10,17,20,16,7,8,9,2,5,6,3,4,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:42SO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s5s6;s7;s10;s10;s11;s12;s13s14;s2s7s8;s1;s17;s17;s9s18;s20;s19s21;s21;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;s18;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24160.inp" -scrdir="/scratch/" chk=000088002-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 000088002 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 2 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 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 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| 0.000431 0.000095 0.103883 0.026540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.168577e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2123.4239974823 276 640 276 90 90 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 42 42 42 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 0 322.23189999999977 AuxInfo=1/0/N:23,15,13,14,11,12,22,19,18,21,10,17,20,16,7,8,9,2,5,6,3,4,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:42SO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s5s6;s7;s10;s10;s11;s12;s13s14;s2s7s8;s1;s17;s17;s9s18;s20;s19s21;s21;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;s18;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073650 0.000000 1.614415 3.297823 0.000000 1.627161 4.545451 2.824453 0.000000 5.331359 4.442982 5.058481 6.728311 0.000000 6.438211 5.585904 6.662004 7.603328 2.276222 0.000000 4.060925 2.340920 4.567994 5.003754 6.769194 7.702841 0.000000 1.841549 2.339059 2.862416 2.673080 6.042282 6.992433 2.354926 0.000000 5.289987 4.595882 5.397315 6.533854 1.288670 1.291802 6.820182 5.962485 0.000000 5.326756 2.873988 5.634478 6.420005 6.982081 7.877110 1.487162 3.750411 7.117509 0.000000 5.968643 3.357103 6.502883 7.049638 6.913670 7.379377 2.517128 4.440696 6.845970 1.552690 0.000000 6.470517 4.324819 6.718505 7.390491 8.473802 9.415649 2.473973 4.797970 8.657074 1.548337 2.554979 0.000000 6.594926 4.474075 7.395572 7.391065 8.106421 8.308870 3.125381 4.915878 7.858872 2.573685 1.545884 2.986742 0.000000 7.064736 5.249331 7.597740 7.729602 9.480555 10.168265 3.102015 5.253242 9.486972 2.578181 2.990054 1.549941 2.557582 0.000000 7.561512 5.522582 8.258076 8.266082 9.417284 9.777729 3.711865 5.771142 9.274978 3.007147 2.555214 2.558425 1.548545 1.548346 0.000000 2.837049 1.268231 3.379383 4.017392 5.608346 6.626705 1.379663 1.417162 5.650745 2.499074 3.233303 3.756589 4.024964 4.467554 4.916247 0.000000 1.885656 3.225379 2.866968 2.846481 4.115340 4.762911 4.811366 2.936271 3.730014 5.833152 6.024682 7.214845 6.673688 7.776492 7.920737 3.490059 0.000000 2.841346 3.010991 3.206712 4.114768 2.729158 3.607058 5.088758 3.701564 2.454904 5.813874 5.906432 7.295148 6.799261 8.045641 8.107459 3.756297 1.394955 0.000000 2.814209 4.383596 4.057719 3.054695 4.998528 5.084923 5.657341 3.717310 4.304544 6.733855 6.738371 8.079552 7.130452 8.420768 8.427789 4.464905 1.403237 2.467907 0.000000 4.144629 4.080495 4.584013 5.220052 2.380873 2.392841 6.147348 4.921112 1.490276 6.719554 6.522932 8.249927 7.356165 8.933057 8.780385 4.899350 2.393243 1.413292 2.815980 0.000000 4.705722 5.081390 5.469804 5.407213 3.669315 2.885166 6.876211 5.483087 2.548772 7.549757 7.207188 9.055912 7.794577 9.539855 9.269049 5.682987 2.821093 2.496319 2.481913 1.428405 0.000000 4.128548 5.165461 5.203640 4.449112 4.787477 4.289670 6.624128 4.938057 3.813565 7.523145 7.281164 8.945673 7.668280 9.274108 9.081136 5.458288 2.404570 2.830492 1.409643 2.422512 1.421411 0.000000 6.217677 6.403703 6.948995 6.846416 4.326276 2.757949 8.187804 6.939145 3.079207 8.736540 8.205408 10.252495 8.733622 10.688979 10.256953 7.061868 4.334148 3.909377 3.843395 2.610438 1.514410 2.524409 0.000000 5.312440 2.590956 5.325821 6.594207 6.383413 7.503432 2.087176 4.003095 6.696686 1.105622 2.173785 2.188747 3.512039 3.527353 3.982791 2.634552 5.786303 5.552430 6.851533 6.476560 7.475853 7.606921 8.663025 0.000000 5.437478 2.785740 6.028452 6.595843 5.956316 6.298561 2.723168 4.121420 5.799554 2.179352 1.104984 3.504644 2.201995 3.994182 3.522394 2.944912 5.207882 4.987683 5.898307 5.489106 6.160584 6.323945 7.122123 2.507375 0.000000 6.888925 4.061425 7.271523 8.059953 7.202791 7.662644 3.444557 5.440206 7.221860 2.165361 1.109027 2.828521 2.182203 3.396068 2.833694 4.146002 6.877035 6.585205 7.646619 7.110474 7.869872 8.095738 8.771465 2.434967 1.778360 0.000000 7.342571 4.917234 7.473149 8.369191 8.759487 9.699385 3.408952 5.744009 9.010872 2.157275 2.818267 1.107250 3.384584 2.173891 2.825586 4.578109 7.973676 7.894601 8.888049 8.771318 9.643880 9.666484 10.769519 2.447671 3.816488 2.639409 0.000000 6.356965 4.532637 6.437174 7.220058 8.746175 9.899363 2.675264 4.772272 9.031525 2.189716 3.515677 1.107219 3.996475 2.204128 3.525344 3.877386 7.357675 7.500615 8.295156 8.585740 9.449123 9.281209 10.732106 2.545073 4.343625 3.832576 1.778361 0.000000 5.939529 4.284791 6.918625 6.560132 8.031498 8.198797 2.850730 4.246212 7.692525 2.867923 2.182636 3.405928 1.109599 2.846161 2.184952 3.631899 6.062945 6.392260 6.389304 6.993676 7.306248 7.001588 8.304175 3.873860 2.514185 3.096093 4.073299 4.241358 0.000000 7.294333 5.134311 8.160597 8.089515 8.312092 8.233621 4.120630 5.717399 7.952770 3.526328 2.184447 3.989820 1.106521 3.517203 2.192010 4.848821 7.120178 7.167410 7.456550 7.525319 7.854638 7.807754 8.626613 4.337057 2.543507 2.500459 4.208050 5.041792 1.775760 0.000000 8.008522 6.257103 8.468122 8.613942 10.495433 11.236258 4.088070 6.207970 10.549207 3.525374 3.987535 2.183616 3.518570 1.106581 2.194409 5.467203 8.822986 9.102526 9.477568 10.017858 10.641532 10.361113 11.795392 4.349147 5.035605 4.210989 2.484477 2.535987 3.859185 4.360031 0.000000 6.510130 5.158018 7.175233 6.981251 9.511820 10.191635 2.856193 4.679091 9.454573 2.902007 3.434848 2.202549 2.857401 1.111793 2.182301 4.171304 7.341918 7.794613 7.891995 8.739844 9.253736 8.832742 10.457411 3.918534 4.265167 4.105486 3.101875 2.534966 2.697660 3.861618 1.769376 0.000000 8.360481 6.042142 8.936661 9.185143 9.715906 10.073482 4.429894 6.614135 9.636434 3.406067 2.830765 2.836078 2.180177 2.177738 1.109765 5.609937 8.648465 8.685885 9.225378 9.298969 9.860758 9.805288 10.783341 4.187328 3.844864 2.657622 2.651977 3.847016 3.095079 2.500754 2.494943 3.090950 0.000000 8.153357 6.377815 8.986122 8.684510 10.265652 10.485311 4.493237 6.345493 10.027140 4.016434 3.517258 3.518449 2.195418 2.191644 1.106942 5.671740 8.505010 8.810062 8.863667 9.442235 9.795669 9.501165 10.740388 5.039024 4.369939 3.843692 3.834563 4.369170 2.508727 2.538486 2.541431 2.490203 1.779640 0.000000 4.329981 3.245642 4.965588 4.965512 7.665189 8.549988 1.020643 2.523532 7.662180 2.165211 3.140205 2.578963 3.307097 2.792150 3.613210 2.091555 5.287783 5.778792 5.991285 6.865682 7.473681 7.048744 8.804494 2.934454 3.497625 4.089536 3.657406 2.623682 2.843718 4.357949 3.693824 2.218215 4.479857 4.213137 0.000000 2.406903 3.282390 3.448083 2.632788 7.055151 7.960948 2.615776 1.027583 6.948139 4.101865 4.876424 4.873736 5.102359 5.112484 5.761933 2.173339 3.716994 4.644416 4.274166 5.840796 6.274977 5.561042 7.717733 4.522401 4.732185 5.915447 5.911342 4.746256 4.324481 5.964493 5.981478 4.361259 6.694434 6.209604 2.361046 0.000000 2.986139 2.563318 2.846441 4.487749 2.396606 3.897734 4.824641 3.727603 2.647193 5.415121 5.675029 6.870597 6.760478 7.801392 7.975515 3.517158 2.181831 1.092659 3.459804 2.186519 3.483505 3.923145 4.794920 4.970811 4.832468 6.254649 7.392233 7.004341 6.483792 7.210717 8.817596 7.644475 8.472976 8.779354 5.606930 4.720671 0.000000 2.907372 4.940617 4.328295 2.549694 6.057295 6.166327 5.828757 3.736504 5.398176 7.046946 7.131341 8.271634 7.347268 8.470323 8.547563 4.749004 2.173947 3.448966 1.094676 3.910273 3.479360 2.195798 4.720083 7.285574 6.399400 8.117536 9.166554 8.429387 6.487359 7.725257 9.487333 7.815801 9.432937 8.881928 5.978549 4.035891 4.350701 0.000000 4.978364 6.152181 6.149545 5.014825 5.762638 4.982620 7.431309 5.730624 4.706918 8.357200 8.030686 9.738690 8.255682 9.935512 9.667088 6.341518 3.398802 3.925100 2.164746 3.416575 2.167918 1.094704 2.691780 8.528475 7.091294 8.866050 10.485650 10.105474 7.526373 8.317916 11.014517 9.441717 10.425365 9.984835 7.770120 6.234172 5.017740 2.522438 0.000000 6.724715 6.434510 7.477723 7.462812 4.459534 2.528764 8.149399 7.193336 3.177975 8.535460 7.831472 10.042903 8.331026 10.445197 9.875365 7.135839 4.857433 4.317849 4.466217 2.997332 2.171390 3.216672 1.103430 8.481284 6.738363 8.307021 10.480692 10.620211 7.996932 8.103918 11.545965 10.301730 10.324036 10.350452 8.806429 7.995387 5.110262 5.354779 3.390206 0.000000 6.728243 6.922628 7.244717 7.427219 4.099583 2.523264 8.878112 7.611802 2.970758 9.384916 8.915356 10.922488 9.569059 11.471341 11.085556 7.695586 4.874711 4.255976 4.549836 2.903180 2.183694 3.318865 1.103551 9.197850 7.821624 9.416559 11.394295 11.362441 9.197115 9.483194 12.574047 11.278582 11.565760 11.630640 9.549484 8.436933 5.011335 5.463909 3.545248 1.758018 0.000000 6.628643 7.138517 7.506217 7.011994 5.376464 3.850667 8.759989 7.376321 4.149362 9.407020 8.859753 10.888699 9.236319 11.206511 10.751386 7.657257 4.792512 4.649424 3.993277 3.491466 2.157321 2.585148 1.102792 9.428583 7.802710 9.492552 11.467483 11.367943 8.711676 9.104414 12.310577 10.894421 11.341626 11.142666 9.283588 8.055856 5.625977 4.675081 2.284621 1.796003 1.794600 0.000000 C14H19N3O5S 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 0 322.23189999999977 AuxInfo=1/0/N:23,15,13,14,11,12,22,19,18,21,10,17,20,16,7,8,9,2,5,6,3,4,1/E:(3,4)(5,6)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:42SO1O1O1O1O1NNNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s5s6;s7;s10;s10;s11;s12;s13s14;s2s7s8;s1;s17;s17;s9s18;s20;s19s21;s21;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s8;s18;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3217256 0.1259396 0.1080448 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= 16290 NPrTT= 82349 LenC2= 13433 LenP2D= 40929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.62D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1480.69056704189 -1480.81534146987 -0.124774427974 -1474.33222832245 6.483113147419 -1480.92522350872 -6.592995186278 -1480.84211996283 0.083103545890 -1481.55446537134 -0.712345408509 -1481.43478470140 0.119680669946 -1481.48601836639 -0.051233664993 -1481.65892084732 -0.172902480931 -1481.65926976777 -0.000348920451 -1481.67191804790 -0.012648280127 -1481.67321408981 -0.001296041906 -1481.67330175137 -0.000087661561 -1481.67331237088 -0.000010619514 -1481.67312651464 0.000185856239 -1481.67312673785 -0.000000223212 -1481.67312661658 0.000000121269 -1481.67312710096 -0.000000484380 -1481.67312727120 -0.000000170237 -1481.67312731316 -0.000000041954 -1481.67312731525 -0.000000002098 -1481.67312731581 -0.000000000552 -1481.67312731580 0.000000000002 -1481.67312731582 -0.000000000012 -1481.67312732 24 1.475601131078e+03 -7.722795678115e+03 2.642097422239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510961. IVT= 251482 IEndB= 251482 NGot= 4160749568 MDV= 3429865436 LenX= 3429865436 LenY= 3429788819 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272010. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.74D+02 9.52D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.46D+02 4.42D+00. 126 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.55D+00 1.70D-01. 126 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.31D-03 3.66D-03. 91 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.86D-07 3.32D-05. 15 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.60D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.23D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.398 -27.399 218.759 15.975 10.192 196.196 372.076 -78.385 446.470 34.951 36.368 480.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3112.600S 2017-06-16T10:14:20.000+02:00 -88.32950 -18.80827 -18.80773 -18.78479 -18.78108 -18.74641 -14.21975 -14.05699 -14.04028 -10.04783 -9.99339 -9.98259 -9.97301 -9.95968 -9.95893 -9.94997 -9.94994 -9.91541 -9.91056 -9.90963 -9.90189 -9.89953 -9.89760 -7.91944 -5.93899 -5.93823 -5.93654 -1.11848 -1.00237 -0.97238 -0.96250 -0.90127 -0.86927 -0.84217 -0.83738 -0.76692 -0.75652 -0.74719 -0.69101 -0.68197 -0.67948 -0.66476 -0.62956 -0.59074 -0.58164 -0.56491 -0.55736 -0.54657 -0.53381 -0.51285 -0.50532 -0.48461 -0.47609 -0.47185 -0.46759 -0.44359 -0.44246 -0.43847 -0.42827 -0.42304 -0.41498 -0.40915 -0.40325 -0.39879 -0.38453 -0.37845 -0.37279 -0.36078 -0.35891 -0.35463 -0.34976 -0.34618 -0.34424 -0.34175 -0.31437 -0.28971 -0.28357 -0.28107 -0.27845 -0.27478 -0.27386 -0.27249 -0.26692 -0.26259 -0.25959 -0.25487 -0.24670 -0.24307 -0.23162 -0.22562 -0.14506 -0.10855 -0.09453 -0.06969 -0.03919 -0.02731 -0.00956 0.01200 0.02685 0.05324 0.06024 0.06687 0.08384 0.08665 0.08988 0.09750 0.09801 0.10277 0.11400 0.11516 0.11866 0.12853 0.13264 0.13664 0.14405 0.15678 0.15816 0.16095 0.16489 0.17086 0.17196 0.17500 0.18643 0.18686 0.19531 0.19696 0.20085 0.20433 0.20725 0.22046 0.22252 0.22367 0.22517 0.23498 0.25392 0.25632 0.27318 0.27556 0.27858 0.28412 0.29233 0.29684 0.30513 0.30911 0.31370 0.31809 0.32251 0.32718 0.33589 0.33882 0.34201 0.35146 0.35414 0.35632 0.36268 0.36947 0.37460 0.37727 0.38556 0.39277 0.40013 0.40800 0.42370 0.43470 0.44273 0.45357 0.45756 0.46448 0.47786 0.47915 0.48054 0.48911 0.49560 0.50265 0.50572 0.52073 0.53329 0.54571 0.55471 0.56454 0.57927 0.58536 0.59359 0.61444 0.62118 0.63180 0.63819 0.64818 0.65808 0.66246 0.68105 0.68882 0.70278 0.72011 0.72576 0.74265 0.74682 0.75856 0.77531 0.78399 0.79116 0.80661 0.81519 0.82893 0.83901 0.85741 0.86261 0.86946 0.89477 0.90882 0.92460 0.92831 0.95139 0.96154 0.96701 0.98424 0.99152 1.01553 1.02619 1.04099 1.04757 1.06619 1.07368 1.08191 1.09595 1.09704 1.10795 1.11590 1.12718 1.14206 1.16230 1.17741 1.18141 1.18999 1.21586 1.28616 1.29135 1.31207 1.32448 1.36100 1.36575 1.40788 1.41595 1.42325 1.49831 1.55596 1.58817 1.71769 1.72865 5.04290 5.06795 5.12193 7.37353 22.24478 22.35202 22.45673 22.50733 22.54574 22.58136 22.59381 22.60288 22.63844 22.64613 22.65710 22.66323 22.67064 22.74552 31.33113 31.43776 31.50267 41.41588 41.43756 41.44561 41.54183 41.55347 191.61485 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 42 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.001040 -0.297136 -0.472406 -0.539405 -0.183254 -0.195941 -0.415097 -0.686353 0.019147 -0.030795 -0.420600 -0.463364 -0.398281 -0.410284 -0.377763 0.399305 -0.044420 -0.298580 -0.258913 0.218296 0.376309 -0.359437 -0.768048 0.263194 0.242591 0.199251 0.210436 0.221808 0.198326 0.207824 0.214374 0.177591 0.197093 0.204881 0.295763 0.338323 0.347282 0.297974 0.254082 0.265941 0.251887 0.217359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O N N N C C C C C C C C C C C C C C 1.001040 -0.297136 -0.472406 -0.539405 -0.183254 -0.195941 -0.119334 -0.348030 0.019147 0.232399 0.021242 -0.031121 0.007870 -0.018319 0.024211 0.399305 -0.044420 0.048701 0.039061 0.218296 0.376309 -0.105355 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