Gaussian 09 GINC-KIMIK2034 CBGUSER 000270101 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2364999999998 0 1 AuxInfo=1/0/N:22,21,12,10,11,16,17,14,15,8,9,20,18,13,19,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:42SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s6;s8;s9;s10s11;s1;s13;s13;s14;s15;s7s16s17;s4s5s7;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s7;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9433.inp" -scrdir="/scratch/" chk=000270101.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270101 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 22 22 2 3 6 13 19 20 19 8 9 18 19 37 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 33 17 34 18 35 18 36 21 38 39 22 40 41 42 1.4514 1.4556 1.7327 1.7282 1.3854 1.4652 1.2082 1.4909 1.4917 1.4242 1.4058 1.027 1.5383 1.1145 1.1108 1.5385 1.116 1.1134 1.534 1.1038 1.1142 1.5349 1.1091 1.1055 1.1067 1.1065 1.4003 1.3991 1.3919 1.099 1.394 1.0961 1.4139 1.0871 1.4062 1.0958 1.4958 1.1085 1.1082 1.33 1.0929 1.0821 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 19 1 1 8 18 18 19 6 6 6 10 10 23 6 6 6 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 7 7 16 4 4 5 4 4 4 21 21 38 20 20 22 21 21 41 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 3 6 13 6 13 13 20 8 9 9 19 37 37 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 5 7 7 21 38 39 38 39 39 22 40 40 41 42 42 118.908 106.1173 110.2956 110.3215 107.7289 102.2044 116.3818 115.2765 114.6788 111.7798 124.8216 117.91 117.2384 112.8239 107.3472 109.3839 110.0434 110.6741 106.3096 113.1459 108.9259 107.3949 110.4586 110.0866 106.5734 110.7217 110.1453 109.5372 110.5107 109.7473 106.0698 111.2221 110.1071 109.6899 109.7293 110.302 105.643 111.0161 109.9936 109.8135 109.916 109.8029 106.1837 119.5395 120.5093 119.9416 120.6045 119.7741 119.6213 120.5761 120.2459 119.178 119.017 119.8783 121.1041 119.1522 120.13 120.7175 117.0389 122.2537 120.7071 124.3914 106.3357 129.2696 108.7649 109.5954 101.0584 112.94 113.1517 110.6274 122.8526 114.5211 122.6258 122.9454 124.2252 112.8289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 6 6 20 20 19 19 19 1 1 1 9 9 9 1 1 1 8 8 8 19 19 37 37 18 18 37 37 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 4 4 38 38 39 39 20 20 40 40 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 6 6 6 6 6 6 13 13 13 13 13 13 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 19 19 19 19 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 8 9 8 9 8 9 14 15 14 15 14 15 5 7 21 38 39 10 23 24 10 23 24 11 25 26 11 25 26 16 17 16 17 4 5 4 5 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 7 17 7 17 7 16 7 16 22 40 22 40 22 40 41 42 41 42 165.2252 33.2703 35.1649 -96.79 -79.1865 148.8586 -128.0744 50.8013 3.1746 -177.9498 119.4176 -61.7067 5.0305 -175.5698 93.2744 -30.6363 -147.4183 -78.8726 159.7262 44.7785 54.4342 -66.967 178.0852 80.1499 -43.1094 -158.1598 -53.4508 -176.7101 68.2395 179.7562 -0.4411 1.8076 -178.3897 -177.2989 2.0613 0.6622 -179.9776 -54.9848 -177.5191 66.1833 64.8753 -57.659 -173.9566 -177.9196 59.5461 -56.7515 53.1088 -68.748 175.4043 175.518 53.6612 -62.1865 -67.0571 171.0861 55.2384 53.92 -67.9575 175.5331 176.2413 54.3639 -62.1455 -67.1238 170.9988 54.4894 -53.0757 68.847 -174.6951 69.0005 -169.0768 -52.6189 -175.0164 -53.0937 63.3643 179.2472 -0.6452 0.365 -179.5273 -179.3589 0.6241 -0.4878 179.4952 -0.1241 -179.8544 179.7684 0.0381 0.3654 -179.8533 -179.6178 0.1635 179.8093 0.0034 -0.4639 179.7302 -179.9187 -0.1231 0.3013 -179.9031 177.0663 -2.6898 -61.0352 119.2086 65.6221 -114.134 -179.8733 0.3973 -0.1367 -179.8662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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= 15576 NPrTT= 78336 LenC2= 12198 LenP2D= 37520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00396 0.00449 0.00551 0.00650 0.00914 0.00978 0.01379 0.01486 0.01611 0.01763 0.01800 0.01825 0.01856 0.01938 0.02016 0.02066 0.02095 0.02110 0.02131 0.02141 0.02177 0.02322 0.02653 0.03047 0.03262 0.03953 0.04066 0.04437 0.04829 0.04933 0.05350 0.05638 0.05865 0.06624 0.06775 0.06901 0.07178 0.07929 0.07978 0.08024 0.08134 0.09382 0.09730 0.09875 0.10336 0.11004 0.11909 0.12012 0.12179 0.12723 0.13136 0.14238 0.14986 0.15568 0.15929 0.15965 0.15995 0.16000 0.16006 0.16029 0.16132 0.16277 0.17345 0.18434 0.21197 0.21590 0.21965 0.22038 0.22293 0.22985 0.23502 0.23605 0.24951 0.24998 0.25273 0.25994 0.26460 0.27711 0.28172 0.28230 0.28918 0.31580 0.31963 0.32040 0.32245 0.32296 0.32448 0.32686 0.32703 0.32822 0.32970 0.32974 0.33089 0.33185 0.33380 0.33644 0.33796 0.34120 0.34205 0.34540 0.34943 0.35150 0.35799 0.35862 0.37618 0.40885 0.41990 0.43270 0.43964 0.44615 0.45047 0.45873 0.46867 0.47715 0.50039 0.53502 0.59885 0.92328 0.99471 RFO step: Lambda=-5.92309323D-08. 1 2 0.00145488 0.00000091 0.00000050 0.00000005 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 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 3.08160 3.10400 3.62393 3.54854 2.65963 2.83826 2.36942 2.82838 2.82593 2.67485 2.62729 1.93251 2.92501 2.09757 2.08970 2.92168 2.08693 2.09720 2.92354 2.09228 2.08945 2.92293 2.09293 2.09167 2.09901 2.08963 2.65403 2.65414 2.65891 2.06896 2.66237 2.06728 2.68918 2.07225 2.69079 2.06261 2.85040 2.08468 2.08328 2.56251 2.07642 2.07077 2.07194 2.09520 1.82335 1.91885 2.00432 1.85081 1.73864 2.01175 1.93678 1.91956 1.99407 2.23097 2.05192 2.00019 2.01121 1.82346 1.88931 1.92154 1.94394 1.86546 2.00439 1.87212 1.82599 1.94580 1.92755 1.88042 1.93323 1.89861 1.90108 1.93199 1.91688 1.88097 1.93694 1.90533 1.90084 1.91580 1.93366 1.86983 1.92589 1.91414 1.92267 1.90956 1.92521 1.86539 2.05315 2.08235 2.14668 2.06074 2.09321 2.12909 2.07491 2.10264 2.10563 2.10150 2.08724 2.09443 2.08547 2.10956 2.08816 2.04601 2.14016 2.09701 2.18240 1.87307 2.22762 1.92868 1.89799 1.79548 1.94791 1.95856 1.92877 2.15320 2.02780 2.10219 2.12149 2.11886 2.04278 2.90790 0.68429 0.57661 -1.64699 -1.39190 2.66769 -2.34107 0.75388 -0.05137 3.04358 2.03387 -1.15436 0.12042 -3.03532 1.54080 -0.60293 -2.64847 -1.39587 2.77671 0.79335 0.78637 -1.32423 2.97559 1.40171 -0.77141 -2.76557 -0.78962 -2.96273 1.32629 3.13328 -0.00454 0.00874 -3.12908 -3.10120 0.02576 0.02377 -3.13245 -0.88036 -3.00759 1.22971 1.17599 -0.95125 -2.99713 -3.04105 1.11490 -0.93098 0.89174 -1.22211 3.02490 3.02552 0.91167 -1.12451 -1.16769 3.00165 0.96547 0.96704 -1.13774 3.09696 3.07459 0.96981 -1.07868 -1.13365 3.04476 0.99627 -0.97556 1.13196 -3.10398 1.13211 -3.04355 -0.99631 -3.08951 -0.98199 1.06526 3.10203 -0.02151 0.00893 -3.11461 -3.10412 0.03619 -0.01179 3.12852 -0.00088 -3.13785 3.12227 -0.01470 0.00645 -3.13639 -3.13386 0.00649 3.14129 -0.00398 -0.00495 3.13297 3.13885 0.00114 -0.00151 -3.13922 -2.04846 1.09597 0.06590 -3.07285 2.24181 -0.89694 -3.12623 0.02604 0.01241 -3.11850 -0.00004 -0.00003 0.00004 0.00007 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 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-0.00019 -0.00016 -0.00018 -0.00022 -0.00019 -0.00022 0.00006 0.00007 0.00006 0.00009 0.00010 0.00009 -0.00059 -0.00052 -0.00059 -0.00051 -0.00034 -0.00017 -0.00034 -0.00017 0.00018 0.00016 0.00019 0.00017 0.00016 0.00019 0.00015 0.00014 0.00017 0.00006 0.00010 0.00009 0.00012 0.00016 0.00015 0.00002 0.00006 0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00009 -0.00007 -0.00007 -0.00014 -0.00013 -0.00013 -0.00015 -0.00013 -0.00014 -0.00024 -0.00025 -0.00010 -0.00011 0.00026 0.00017 0.00012 0.00003 0.00001 0.00013 0.00002 0.00013 -0.00006 -0.00039 0.00003 -0.00030 0.00012 0.00005 0.00001 -0.00007 -0.00010 -0.00003 0.00023 0.00030 -0.00001 0.00005 0.00005 0.00011 0.00005 0.00011 0.00013 -0.00003 0.00008 -0.00009 -0.00018 -0.00007 0.00039 -0.00002 0.00005 -0.00001 0.00003 -0.00011 -0.00024 0.00001 -0.00003 0.00001 0.00008 0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00018 -0.00007 0.00030 0.00025 0.00000 -0.00030 -0.00002 -0.00020 -0.00002 0.00010 -0.00003 0.00000 0.00002 0.00001 0.00015 0.00004 -0.00010 -0.00005 -0.00006 0.00013 0.00004 0.00010 -0.00012 -0.00006 -0.00008 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00003 0.00005 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00005 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00006 0.00003 -0.00003 0.00003 0.00001 -0.00011 -0.00001 -0.00004 0.00000 0.00010 0.00006 0.00002 -0.00001 -0.00002 -0.00007 0.00003 0.00004 -0.00069 -0.00066 -0.00058 -0.00055 -0.00050 -0.00047 0.00189 0.00176 0.00187 0.00174 0.00202 0.00188 -0.00013 0.00005 -0.00129 -0.00121 -0.00125 -0.00015 -0.00014 -0.00016 -0.00026 -0.00025 -0.00027 0.00006 0.00010 0.00013 0.00027 0.00030 0.00034 -0.00081 -0.00085 -0.00061 -0.00064 -0.00018 0.00000 -0.00038 -0.00020 0.00008 0.00005 0.00007 0.00021 0.00018 0.00020 0.00005 0.00002 0.00004 -0.00015 -0.00009 -0.00014 -0.00009 -0.00004 -0.00008 -0.00032 -0.00027 -0.00031 0.00009 0.00004 0.00004 0.00014 0.00010 0.00009 0.00010 0.00006 0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00022 -0.00034 -0.00007 -0.00019 0.00025 0.00028 0.00011 0.00014 -0.00002 0.00007 0.00010 0.00019 -0.00004 -0.00027 -0.00007 -0.00030 0.00005 0.00008 -0.00004 -0.00001 -0.00001 -0.00005 0.00021 0.00017 0.00039 0.00036 0.00029 0.00027 0.00045 0.00043 0.00004 -0.00014 0.00006 -0.00012 3.08142 3.10393 3.62432 3.54852 2.65968 2.83825 2.36946 2.82826 2.82569 2.67486 2.62726 1.93252 2.92509 2.09759 2.08971 2.92168 2.08695 2.09723 2.92355 2.09227 2.08945 2.92291 2.09294 2.09166 2.09901 2.08962 2.65400 2.65416 2.65893 2.06896 2.66234 2.06727 2.68915 2.07224 2.69080 2.06262 2.85041 2.08466 2.08328 2.56252 2.07641 2.07076 2.07192 2.09502 1.82328 1.91915 2.00457 1.85081 1.73833 2.01173 1.93658 1.91954 1.99418 2.23094 2.05192 2.00021 2.01122 1.82360 1.88936 1.92144 1.94390 1.86541 2.00451 1.87216 1.82609 1.94568 1.92749 1.88034 1.93321 1.89866 1.90108 1.93200 1.91688 1.88094 1.93690 1.90536 1.90088 1.91577 1.93366 1.86984 1.92586 1.91414 1.92269 1.90961 1.92518 1.86539 2.05317 2.08232 2.14669 2.06074 2.09321 2.12909 2.07491 2.10261 2.10566 2.10149 2.08724 2.09444 2.08545 2.10960 2.08813 2.04605 2.14010 2.09703 2.18236 1.87310 2.22762 1.92857 1.89798 1.79544 1.94792 1.95866 1.92883 2.15322 2.02779 2.10217 2.12143 2.11889 2.04283 2.90720 0.68363 0.57603 -1.64754 -1.39240 2.66721 -2.33918 0.75564 -0.04950 3.04532 2.03588 -1.15248 0.12029 -3.03528 1.53951 -0.60415 -2.64973 -1.39602 2.77657 0.79318 0.78611 -1.32448 2.97532 1.40177 -0.77131 -2.76544 -0.78935 -2.96243 1.32662 3.13247 -0.00539 0.00813 -3.12972 -3.10138 0.02576 0.02339 -3.13265 -0.88028 -3.00754 1.22978 1.17619 -0.95106 -2.99693 -3.04101 1.11492 -0.93095 0.89159 -1.22221 3.02476 3.02542 0.91163 -1.12459 -1.16801 3.00138 0.96516 0.96713 -1.13769 3.09699 3.07472 0.96990 -1.07859 -1.13354 3.04482 0.99632 -0.97558 1.13196 -3.10397 1.13208 -3.04357 -0.99632 -3.08956 -0.98203 1.06522 3.10182 -0.02184 0.00886 -3.11480 -3.10387 0.03647 -0.01168 3.12866 -0.00090 -3.13778 3.12237 -0.01451 0.00641 -3.13665 -3.13393 0.00619 3.14134 -0.00390 -0.00499 3.13296 3.13883 0.00109 -0.00130 -3.13905 -2.04807 1.09634 0.06619 -3.07258 2.24226 -0.89652 -3.12619 0.02590 0.01247 -3.11862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.006542 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.646341e-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 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 22 22 2 3 6 13 19 20 19 8 9 18 19 37 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 33 17 34 18 35 18 36 21 38 39 22 40 41 42 1.6307 1.6426 1.9177 1.8778 1.4074 1.5019 1.2538 1.4967 1.4954 1.4155 1.3903 1.0226 1.5478 1.11 1.1058 1.5461 1.1044 1.1098 1.5471 1.1072 1.1057 1.5467 1.1075 1.1069 1.1107 1.1058 1.4045 1.4045 1.407 1.0948 1.4089 1.094 1.4231 1.0966 1.4239 1.0915 1.5084 1.1032 1.1024 1.356 1.0988 1.0958 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 19 1 1 8 18 18 19 6 6 6 10 10 23 6 6 6 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 7 7 16 4 4 5 4 4 4 21 21 38 20 20 22 21 21 41 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 3 6 13 6 13 13 20 8 9 9 19 37 37 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 5 7 7 21 38 39 38 39 39 22 40 40 41 42 42 120.0463 104.4705 109.9419 114.8391 106.0435 99.6166 115.2648 110.9691 109.9827 114.2518 127.8251 117.5663 114.6022 115.2336 104.4764 108.2496 110.096 111.3798 106.8833 114.8428 107.2644 104.6213 111.4863 110.4406 107.7403 110.7661 108.7825 108.9239 110.6951 109.829 107.7719 110.9782 109.1675 108.9099 109.7675 110.7905 107.1336 110.3454 109.6721 110.1609 109.4096 110.3066 106.879 117.6369 119.31 122.9957 118.0719 119.932 121.9877 118.8837 120.4723 120.644 120.4073 119.5903 120.0019 119.4886 120.8688 119.6426 117.2279 122.622 120.1498 125.0421 107.3192 127.6331 110.505 108.7469 102.8733 111.6073 112.2173 110.5103 123.369 116.1844 120.4464 121.5526 121.4019 117.0428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 3 3 6 6 20 20 19 19 19 1 1 1 9 9 9 1 1 1 8 8 8 19 19 37 37 18 18 37 37 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 4 4 38 38 39 39 20 20 40 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 6 6 6 6 6 6 13 13 13 13 13 13 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 18 18 18 18 19 19 19 19 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 8 9 8 9 8 9 14 15 14 15 14 15 5 7 21 38 39 10 23 24 10 23 24 11 25 26 11 25 26 16 17 16 17 4 5 4 5 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 7 17 7 17 7 16 7 16 22 40 22 40 22 40 41 42 41 166.6102 39.2072 33.0375 -94.3655 -79.7498 152.8472 -134.1335 43.1944 -2.9434 174.3845 116.532 -66.1402 6.8996 -173.9113 88.2816 -34.5456 -151.7463 -79.9775 159.094 45.4555 45.0558 -75.8728 170.4888 80.312 -44.1984 -158.4557 -45.2416 -169.7521 75.9906 179.5237 -0.2601 0.5005 -179.2833 -177.6857 1.476 1.3619 -179.4764 -50.4408 -172.3222 70.4574 67.3791 -54.5024 -171.7228 -174.2395 63.879 -53.3414 51.0928 -70.0218 173.3139 173.3494 52.2348 -64.4295 -66.9035 171.9819 55.3176 55.4073 -65.1876 177.4425 176.1608 55.5659 -61.804 -64.9531 174.4519 57.082 -55.8957 64.8564 -177.8449 64.8651 -174.3828 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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 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 0 304.2364999999998 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0.000000 3.197355 4.467493 2.519925 10.270292 9.421211 2.907595 8.064756 2.174504 3.381097 1.105689 2.821174 2.185519 4.382479 4.592291 5.510727 5.871503 6.618492 6.771786 9.195142 11.566375 11.804687 12.092793 3.093956 2.490448 4.164170 4.095885 1.787661 0.000000 3.167927 3.403553 3.183913 11.360212 10.071161 2.899529 9.153655 3.370501 2.177483 2.820246 1.107533 2.185816 4.984538 5.758008 5.802680 7.129025 7.169968 7.747482 10.115062 12.555523 12.927588 13.075034 4.087331 4.164336 2.487823 3.099662 3.841945 2.650691 0.000000 4.444134 4.455532 4.832103 12.294908 10.789685 3.489568 10.170135 3.960040 2.173642 3.508697 1.106863 2.198398 6.119071 7.066683 6.656027 8.359969 8.020092 8.785013 10.991808 13.375065 13.623528 13.602741 4.236471 4.991126 2.560552 2.488699 4.363733 3.839657 1.781592 0.000000 4.861520 5.601084 5.088993 11.759737 10.472981 3.345860 9.700161 2.831603 2.827405 2.187271 2.183590 1.110748 6.092532 6.784651 6.690432 7.938284 7.860950 8.423653 10.557155 12.838414 12.848256 12.815413 2.691662 3.860393 3.858251 2.688865 2.507620 3.100531 3.098916 2.508891 0.000000 4.922361 5.665766 4.622154 12.420820 11.307317 4.007827 10.251688 3.508462 3.510259 2.189846 2.191421 1.105783 6.411077 6.920043 7.290038 8.203862 8.521427 8.928940 11.259905 13.621875 13.761631 13.876048 3.862813 4.363990 4.364318 3.865810 2.552295 2.508163 2.510070 2.550490 1.780382 0.000000 2.911038 4.238824 2.470334 6.820156 6.471321 4.121853 4.614588 4.049822 5.419199 4.636671 5.874621 5.915362 2.169254 1.094846 3.449199 2.193296 3.944711 3.460774 5.924810 8.252128 8.798187 9.404378 4.944012 3.223090 5.648991 6.194114 5.096009 4.065973 5.486074 6.950209 6.637266 6.513726 0.000000 2.961480 2.982174 4.486197 6.525880 4.744425 3.209731 4.663775 4.284123 4.092495 5.631274 5.478964 6.186524 2.174338 3.452290 1.093957 3.925922 2.180090 3.445284 5.136165 7.456607 7.939694 7.980770 4.586650 4.151523 3.800808 4.395312 6.427316 5.733207 5.576222 6.203203 6.467303 7.191043 4.338643 0.000000 4.987687 6.092136 4.964513 4.590653 4.928230 5.944634 2.637168 5.834573 7.378335 6.725883 8.108294 8.088363 3.408439 2.169340 3.928729 1.096585 3.460334 2.188189 4.025363 6.080196 6.667881 7.489553 6.430981 4.825382 7.564597 7.953464 6.995308 6.359979 7.863451 9.175036 8.631194 8.786268 2.528666 5.022470 0.000000 5.022845 5.296210 6.227589 4.149836 2.218042 5.355294 2.737667 6.005288 6.466576 7.453154 7.828058 8.292576 3.420912 3.941848 2.180419 3.452987 1.091489 2.180874 2.743784 4.951241 5.489162 5.598156 6.164399 5.497709 6.303223 6.646770 8.024964 7.543917 7.929594 8.622917 8.503654 9.304139 5.036174 2.526484 4.357467 0.000000 6.578326 7.421831 6.964508 2.273163 3.218983 7.307892 1.022639 7.345006 8.729387 8.499796 9.727401 9.789290 4.735314 3.968814 4.541435 2.565053 3.389759 2.095017 2.040233 3.769239 4.447767 5.390423 7.696862 6.385285 8.821581 9.117736 8.761427 8.322173 9.622560 10.736590 10.170010 10.615750 4.685128 5.518415 2.329966 3.748579 0.000000 9.422206 9.756846 10.331139 2.130213 2.420962 9.845727 3.903343 10.217746 11.044340 11.640606 12.375249 12.673881 7.618909 7.495283 6.668886 6.295021 5.287781 5.046577 2.560985 1.103163 2.172013 2.663542 10.275011 9.488293 10.921161 11.155471 11.999689 11.692707 12.454571 13.208964 12.835474 13.662346 8.461781 7.136496 6.480492 4.618359 4.264404 0.000000 10.272147 10.773141 10.949140 2.051579 3.752488 10.820683 4.286193 11.025680 12.125750 12.355909 13.351905 13.528948 8.408345 7.988296 7.691685 6.645359 6.288223 5.651797 3.270950 1.102426 2.179001 3.300904 11.149777 10.171819 12.078231 12.314984 12.620190 12.321569 13.361293 14.262349 13.751698 14.457485 8.822790 8.339649 6.526508 5.862303 4.208515 1.812328 0.000000 10.376496 11.140508 11.047581 2.833729 4.232646 10.525829 4.616062 10.453362 11.875152 11.785041 13.071900 12.997959 8.536744 8.104377 7.870670 6.803905 6.524859 5.885882 3.771415 2.223783 1.098795 2.134522 10.373614 9.587629 12.038417 11.903605 11.856687 11.921738 13.247705 13.990333 13.061088 13.932061 8.908688 8.521705 6.671981 6.151890 4.520831 3.130409 2.562500 0.000000 10.857325 11.481558 11.803874 4.433919 4.570535 10.650840 5.837786 10.669761 11.840893 12.112636 13.164041 13.135196 9.143779 9.062902 8.218787 7.955956 6.980077 6.820476 4.769392 3.524732 2.143526 1.095806 10.366015 9.986414 11.991430 11.651637 12.205640 12.449166 13.517237 13.960447 13.011960 14.148254 9.986333 8.595234 8.120577 6.331634 6.123481 3.756727 4.219217 2.486292 0.000000 10.119529 10.514037 11.192646 3.811723 3.347314 10.077772 5.192471 10.350864 11.195808 11.849357 12.598571 12.785242 8.414270 8.490194 7.330627 7.423266 6.065189 6.116496 3.900055 2.776047 2.142490 1.096423 10.142756 9.728959 11.182000 11.064521 12.110740 12.125152 12.889105 13.355817 12.733480 13.829710 9.500700 7.606835 7.739791 5.240646 5.685974 2.455797 3.625815 3.117104 1.869610 0.000000 0.6672454 0.0860610 0.0839037 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= 250 250 250 250 250 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 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= 15576 NPrTT= 78336 LenC2= 12166 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.81D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 248 248 248 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1389.75106672319 -1389.66177419076 0.089292532436 -1390.21860843171 -0.556834240955 -1390.26412496031 -0.045516528601 -1390.45440875952 -0.190283799206 -1390.46417865649 -0.009769896973 -1390.46635330966 -0.002174653164 -1390.46677958886 -0.000426279199 -1390.46680823939 -0.000028650535 -1390.46680990191 -0.000001662524 -1390.46688538738 -0.000075485464 -1390.46688550741 -0.000000120030 -1390.46688565876 -0.000000151356 -1390.46688586139 -0.000000202625 -1390.46688588206 -0.000000020671 -1390.46688588310 -0.000000001035 -1390.46688588314 -0.000000000049 -1390.46688588320 -0.000000000057 -1390.46688588317 0.000000000031 -1390.46688588 19 1.386537037797e+03 -7.167335258024e+03 2.437574735693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78837051e+00 -7.64406027e-01 -1.31832607e+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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.067962209 -0.088809456 -0.022870629 -0.035481887 0.047022071 0.171147019 -0.088340195 0.083988084 -0.133175657 0.000262478 0.009942097 -0.010020895 -0.004667127 -0.037846430 0.054393194 -0.007463749 -0.049579197 -0.000183818 -0.005638655 -0.005434557 0.009135615 0.008609945 -0.000380695 -0.006100179 0.001055799 0.000939720 0.015187902 -0.003545484 0.007849679 -0.007383314 -0.005951613 0.003457215 0.002848824 -0.007468075 -0.001993560 -0.003249274 0.054757570 0.003976412 -0.012777096 -0.013234404 0.007020403 -0.012229724 -0.004421773 -0.005697716 0.011001951 0.002201831 -0.001832018 0.004270493 0.004798140 -0.006414250 0.010690256 0.018888804 0.006884501 -0.012031175 -0.009489454 0.038472748 -0.055455088 0.001662907 0.015113056 0.002601952 -0.011151594 0.005722238 -0.001249901 0.018337862 -0.016105620 -0.001355400 -0.000596753 0.004226818 0.002271950 -0.001381231 0.000053561 0.002480918 0.000935410 -0.001987368 -0.007425560 0.001540201 0.003135155 -0.002894608 0.001556708 -0.003070073 -0.001451892 0.002068460 -0.005230856 0.002230669 0.002578651 0.000000261 -0.000234606 0.000348498 -0.001784321 0.001624756 0.001407527 -0.002532885 0.000822434 -0.000310216 -0.000315700 -0.000108147 0.000116814 -0.001760152 0.002447607 -0.001064745 0.000131320 -0.001185547 0.002567156 0.002746346 -0.004269389 -0.002018969 0.001927319 -0.003133526 0.001894600 -0.003310352 0.004839616 0.001221719 0.000329926 -0.002262606 0.003710076 -0.005487832 0.003956241 -0.000195055 -0.002925316 -0.003041177 -0.000719125 -0.007675510 -0.007276056 0.004656737 0.007234931 0.009413869 0.171147019 0.027748106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.54617674602 -1390.54620393006 -0.000027184044 -1390.54620190685 0.000002023211 -1390.54633853293 -0.000136626076 -1390.54633881469 -0.000000281767 -1390.54633877385 0.000000040840 -1390.54633899128 -0.000000217429 -1390.54633908581 -0.000000094532 -1390.54633908774 -0.000000001928 -1390.54633908792 -0.000000000174 -1390.54633908794 -0.000000000025 -1390.54633908798 -0.000000000043 -1390.54633909 12 1.384685670555e+03 -7.071246577436e+03 2.391143303782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.284953 -18.816027 -18.768504 -18.756281 -18.754930 -14.065561 -14.033543 -10.066939 -9.983345 -9.969941 -9.954109 -9.936414 -9.935251 -9.935051 -9.934529 -9.927377 -9.924201 -9.924082 -9.914717 -9.895167 -9.893323 -9.892346 -7.876143 -5.896022 -5.894416 -5.893141 -1.024983 -0.960786 -0.945046 -0.892876 -0.867001 -0.841924 -0.803470 -0.737231 -0.720017 -0.709255 -0.705325 -0.689478 -0.659477 -0.632591 -0.596137 -0.584078 -0.570216 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S 0.74107 1.22731 0.97867 1.00423 1.14168 0.61166 1.79745 1.79627 1.79622 0.20946 0.21020 0.20805 0.70099 0.67878 0.70160 0.51440 0.49766 0.27418 1.13287 0.85890 0.97950 1.01872 1.23077 1.20731 0.82180 0.50676 0.48624 0.29236 1.13285 0.85892 0.97754 1.01265 1.15148 1.09279 1.01760 0.46458 0.43533 0.39770 1.13240 0.85931 0.94962 0.89454 0.96442 1.23425 1.21548 0.17784 0.44660 0.43150 1.13252 0.85918 0.97387 0.85567 1.29133 1.05599 1.03726 0.43798 0.34872 0.27403 1.15989 0.83032 0.86789 0.81969 1.12440 0.78394 0.95437 0.37690 0.22071 0.10949 1.15908 0.83119 0.82059 0.73985 0.96222 1.12931 1.04715 0.11338 0.39089 0.26813 1.17434 0.81420 0.73295 0.63391 0.91923 0.92517 0.78117 0.12943 0.22871 0.08536 1.17433 0.81422 0.73236 0.64183 0.82087 0.91698 0.89421 0.08117 0.21539 0.15441 1.17427 0.81428 0.72249 0.62416 0.84388 0.93228 0.88989 0.04230 0.19368 0.14140 1.17428 0.81429 0.72368 0.61689 0.86795 0.92165 0.87416 0.09858 0.20109 0.08952 1.17430 0.81430 0.72310 0.62215 0.89863 0.89484 0.86074 0.16996 0.15198 0.07443 1.17442 0.81391 0.74727 0.57740 0.79063 0.87893 0.91133 -0.05732 0.15229 0.05927 1.17439 0.81404 0.75459 0.54900 0.94027 0.79770 0.87620 0.04411 0.17928 0.12006 1.17440 0.81401 0.75629 0.55034 0.91113 0.80142 0.89658 -0.04870 0.18616 0.17381 1.17433 0.81411 0.74669 0.55647 0.90863 0.83409 0.88693 0.09958 0.22871 0.18232 1.17434 0.81408 0.75117 0.56020 0.93899 0.81309 0.87575 0.07495 0.19709 0.13688 1.17442 0.81410 0.76923 0.30462 0.81995 0.83808 0.90498 -0.09221 0.07418 -0.10767 1.17450 0.81431 0.80100 0.13902 0.83018 0.80507 0.83497 0.08228 0.12498 0.10740 1.17443 0.81413 0.75084 0.65778 0.71064 0.92574 0.94948 0.07314 0.14734 0.15673 1.17448 0.81420 0.76324 0.43414 0.76209 0.89163 0.92489 0.23362 -0.04100 0.08413 1.17450 0.81427 0.76224 0.58159 0.73490 0.92158 0.93734 0.25317 0.14095 0.20289 0.50936 0.25943 0.51406 0.24463 0.50748 0.21137 0.50898 0.25936 0.51316 0.28901 0.50818 0.23920 0.51082 0.25539 0.51283 0.28266 0.51298 0.30349 0.51495 0.26335 0.50512 0.19765 0.50848 0.21657 0.51371 0.25061 0.50442 0.18649 0.48894 0.17590 0.50818 0.25024 0.51315 0.25905 0.51367 0.25640 0.51235 0.26608 0.51060 0.25767 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.910099 -0.535223 -0.541460 -0.305948 -0.266565 -0.247606 -0.461793 -0.424483 -0.445787 -0.378628 -0.382093 -0.384427 -0.048144 -0.249631 -0.215447 -0.431854 -0.336536 0.500315 0.286289 -0.360251 -0.041410 -0.523430 0.231208 0.241312 0.281149 0.231658 0.197825 0.252612 0.233788 0.204516 0.183525 0.221697 0.297234 0.274945 0.235678 0.309083 0.335162 0.241579 0.227806 0.229932 0.221569 0.231735 0.00000 1.73512387e+00 -1.08205051e+00 -1.62125016e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4102 -2.7503 -4.1208 6.6329 -122.7182 -133.3753 -139.0152 20.1709 -1.5417 -6.5527 8.9847 -1.6724 -7.3123 20.1709 -1.5417 -6.5527 170.8723 13.1069 -54.6709 23.0097 -61.2824 -48.3783 31.9595 3.2880 -20.4164 6.3489 -13144.0311 -1544.4913 -979.1677 -561.5720 136.7868 -850.7492 5.3867 299.2711 -22.1571 -2487.1300 -2529.1579 -400.1187 -15.2563 70.8599 -249.2839 0 -1390.5463391 7.469E-9 1.848E-5 6.6798729,-1.2433813,-5.4364916,14.9965851,-1.1462272,-4.8717714 C01 [X(C15H20N2O4S1)] 1.7351239 -1.0820505 -1.6212502 @ -0.000070213 0.000055153 0.000036147 -0.000024262 0.000008496 -0.000048904 0.000014996 -0.000012652 0.000027972 0.000011215 -0.000028454 -0.000004161 -0.000001987 0.000001967 -0.000006619 -0.000001427 -0.000065210 0.000040392 0.000022777 0.000000515 0.000006458 0.000010815 0.000008930 -0.000002808 0.000033596 0.000029743 -0.000044965 -0.000018826 -0.000002944 -0.000003680 -0.000002855 -0.000005763 0.000010206 0.000004931 0.000004840 -0.000000695 0.000094251 0.000001681 -0.000044020 -0.000029766 0.000017577 0.000021943 -0.000012270 -0.000021693 -0.000001248 0.000022210 0.000002649 0.000000577 0.000008724 -0.000011262 -0.000008938 -0.000033963 -0.000005964 -0.000001110 -0.000006128 0.000012634 0.000015567 0.000006517 0.000007056 0.000017997 -0.000009826 -0.000001759 -0.000007199 -0.000012197 0.000011239 0.000003273 -0.000002429 0.000000487 -0.000002330 -0.000001457 0.000001235 -0.000001663 -0.000008367 -0.000002593 -0.000000355 -0.000002450 -0.000008203 0.000000026 0.000000755 0.000002721 -0.000002064 0.000002893 -0.000001772 -0.000001954 0.000000106 0.000002744 -0.000002168 -0.000005449 0.000003497 -0.000004487 -0.000000210 -0.000000124 -0.000003752 -0.000000116 -0.000000143 0.000000002 0.000000739 -0.000004530 -0.000001448 0.000000614 -0.000003215 -0.000004859 -0.000000836 0.000001972 0.000004690 0.000003985 0.000009182 0.000005303 -0.000005120 -0.000000880 -0.000001545 -0.000002364 0.000002502 -0.000005132 0.000003743 0.000004790 0.000002147 0.000001786 -0.000001935 0.000007451 0.000002377 -0.000001360 0.000006872 0.000005488 -0.000011157 -0.000000921 304.2364999999998 AuxInfo=1/0/N:22,21,12,10,11,16,17,14,15,8,9,20,18,13,19,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:42SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s6;s8;s9;s10s11;s1;s13;s13;s14;s15;s7s16s17;s4s5s7;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s7;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000270101 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2364999999998 0 1 AuxInfo=1/0/N:22,21,12,10,11,16,17,14,15,8,9,20,18,13,19,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:42SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s6;s8;s9;s10s11;s1;s13;s13;s14;s15;s7s16s17;s4s5s7;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s7;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10612.inp" -scrdir="/scratch/" chk=000270101-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270101 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000198 0.000059 0.089747 0.026484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.716929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.8712696476 268 620 268 86 86 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 0 304.2364999999998 AuxInfo=1/0/N:22,21,12,10,11,16,17,14,15,8,9,20,18,13,19,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:42SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s6;s8;s9;s10s11;s1;s13;s13;s14;s15;s7s16s17;s4s5s7;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s7;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630711 0.000000 1.642566 2.835409 0.000000 8.288348 8.899058 8.940874 0.000000 7.094167 7.447138 8.118071 2.362082 0.000000 1.917701 2.810633 3.003665 8.836434 7.443430 0.000000 6.078940 6.805519 6.689873 2.253616 2.373584 6.724983 0.000000 2.823482 4.113905 3.250041 9.006642 7.890171 1.496714 6.907485 0.000000 2.806044 3.012221 3.773919 10.178629 8.624158 1.495416 8.099966 2.512987 0.000000 3.517974 4.742134 3.313593 10.316080 9.336714 2.571234 8.168986 1.547849 2.966427 0.000000 3.493896 3.804810 3.823841 11.359015 9.966234 2.563077 9.203931 2.958150 1.546085 2.539646 0.000000 4.150812 4.934049 4.154218 11.506204 10.304695 2.984640 9.364430 2.547023 2.548550 1.547073 1.546747 0.000000 1.877805 2.876486 2.815855 6.414100 5.336130 2.899461 4.202476 3.480878 4.189773 4.592000 5.147998 5.553909 0.000000 2.818748 4.009271 3.002780 5.968817 5.425532 3.917293 3.722309 4.052560 5.288287 4.966971 6.020440 6.179024 1.404452 0.000000 2.842708 3.294911 4.117789 5.783203 4.295889 3.395424 3.761182 4.188170 4.556322 5.520690 5.801164 6.327037 1.404509 2.468513 0.000000 4.131079 5.164745 4.401220 4.631569 4.424939 5.054851 2.423188 5.126430 6.472497 6.160357 7.323233 7.427070 2.410824 1.407036 2.832169 0.000000 4.155200 4.640358 5.231959 4.393738 2.939792 4.668083 2.490812 5.238628 5.894900 6.618438 7.148522 7.554144 2.422638 2.850450 1.408867 2.467398 0.000000 4.665264 5.428507 5.345481 3.636677 3.026652 5.368441 1.415470 5.640593 6.734789 6.895336 7.818787 8.041158 2.788238 2.455957 2.446919 1.423054 1.423906 0.000000 7.057831 7.605144 7.856349 1.407417 1.253844 7.557891 1.390303 7.841838 8.857537 9.203704 10.086792 10.313431 5.202814 4.965741 4.442518 3.756040 3.037383 2.519956 0.000000 9.514354 10.018593 10.289518 1.501942 2.791799 9.938442 3.640727 10.158398 11.222605 11.534438 12.486822 12.664732 7.659502 7.353664 6.858070 6.058895 5.449677 4.945025 2.457854 0.000000 10.021858 10.648191 10.823135 2.473490 3.433720 10.183184 4.325557 10.258374 11.474809 11.654126 12.745151 12.789116 8.188860 7.907517 7.378721 6.645792 6.008698 5.556713 3.229596 1.508369 0.000000 10.292774 10.842067 11.246608 3.529382 3.662327 10.249575 5.064718 10.373734 11.451584 11.830299 12.792528 12.860098 8.535698 8.452468 7.580445 7.306911 6.279320 6.109012 3.882006 2.522697 1.356020 0.000000 3.743163 4.876581 4.348159 9.178486 7.968319 2.074326 7.208749 1.109987 2.829017 2.192843 3.411771 2.856302 4.180290 4.808307 4.604748 5.706911 5.540100 6.031811 8.012835 10.225137 10.177649 10.167481 0.000000 2.840509 4.348761 3.103298 8.138166 7.232329 2.121229 6.032761 1.105823 3.438662 2.206047 3.942402 3.516315 2.957205 3.224482 3.782440 4.198512 4.645304 4.819284 7.047837 9.345824 9.455672 9.672533 1.779852 0.000000 2.788916 2.374076 3.954067 10.182095 8.511942 2.106209 8.134539 3.427869 1.104353 3.942266 2.204714 3.515920 4.207921 5.435914 4.423968 6.601511 5.802824 6.762116 8.825827 11.191590 11.555365 11.525672 3.807397 4.204645 0.000000 3.729720 3.918832 4.781357 10.410783 8.746963 2.075033 8.436854 2.831882 1.109789 3.419328 2.195556 2.859394 4.828723 5.959443 4.966279 7.023737 6.208076 7.136005 9.078356 11.357015 11.487750 11.341771 2.697823 3.815273 1.788328 0.000000 4.476691 5.798069 4.139550 10.592580 9.767120 3.494072 8.512182 2.173771 3.962284 1.107186 3.507789 2.197716 5.302062 5.481128 6.227626 6.551479 7.190320 7.332539 9.562054 11.807789 11.818115 12.003996 2.478094 2.555986 4.987379 4.234577 0.000000 3.197355 4.467493 2.519924 10.270293 9.421212 2.907595 8.064756 2.174505 3.381097 1.105689 2.821173 2.185519 4.382480 4.592291 5.510727 5.871503 6.618492 6.771787 9.195142 11.566375 11.804688 12.092794 3.093956 2.490448 4.164170 4.095884 1.787661 0.000000 3.167927 3.403554 3.183914 11.360212 10.071162 2.899529 9.153655 3.370502 2.177483 2.820245 1.107533 2.185816 4.984537 5.758009 5.802681 7.129024 7.169968 7.747482 10.115062 12.555523 12.927588 13.075035 4.087332 4.164336 2.487824 3.099662 3.841944 2.650690 0.000000 4.444134 4.455533 4.832104 12.294909 10.789685 3.489568 10.170135 3.960040 2.173643 3.508696 1.106863 2.198398 6.119071 7.066684 6.656028 8.359969 8.020092 8.785013 10.991808 13.375065 13.623528 13.602742 4.236471 4.991126 2.560553 2.488700 4.363733 3.839657 1.781592 0.000000 4.861520 5.601084 5.088994 11.759737 10.472981 3.345860 9.700161 2.831603 2.827406 2.187272 2.183590 1.110747 6.092532 6.784652 6.690432 7.938283 7.860950 8.423653 10.557155 12.838414 12.848256 12.815413 2.691662 3.860393 3.858251 2.688865 2.507620 3.100531 3.098916 2.508890 0.000000 4.922361 5.665766 4.622155 12.420820 11.307317 4.007827 10.251687 3.508462 3.510260 2.189846 2.191421 1.105783 6.411077 6.920044 7.290038 8.203862 8.521426 8.928940 11.259905 13.621875 13.761631 13.876049 3.862813 4.363990 4.364318 3.865810 2.552295 2.508163 2.510070 2.550490 1.780382 0.000000 2.911038 4.238825 2.470334 6.820157 6.471321 4.121853 4.614589 4.049822 5.419199 4.636670 5.874620 5.915362 2.169255 1.094846 3.449199 2.193296 3.944712 3.460775 5.924811 8.252128 8.798187 9.404379 4.944011 3.223089 5.648991 6.194113 5.096008 4.065972 5.486074 6.950209 6.637265 6.513726 0.000000 2.961480 2.982173 4.486197 6.525881 4.744426 3.209731 4.663776 4.284123 4.092495 5.631273 5.478964 6.186523 2.174338 3.452290 1.093957 3.925922 2.180091 3.445284 5.136165 7.456607 7.939694 7.980771 4.586650 4.151523 3.800808 4.395312 6.427315 5.733207 5.576222 6.203203 6.467302 7.191043 4.338644 0.000000 4.987688 6.092136 4.964512 4.590653 4.928230 5.944634 2.637168 5.834573 7.378335 6.725883 8.108295 8.088363 3.408440 2.169339 3.928729 1.096585 3.460333 2.188189 4.025364 6.080196 6.667881 7.489554 6.430981 4.825382 7.564597 7.953463 6.995308 6.359979 7.863451 9.175036 8.631194 8.786268 2.528666 5.022470 0.000000 5.022845 5.296210 6.227589 4.149836 2.218043 5.355294 2.737667 6.005288 6.466576 7.453153 7.828058 8.292576 3.420912 3.941849 2.180419 3.452987 1.091489 2.180873 2.743784 4.951240 5.489162 5.598156 6.164398 5.497709 6.303223 6.646770 8.024964 7.543917 7.929594 8.622917 8.503654 9.304139 5.036174 2.526485 4.357467 0.000000 6.578327 7.421831 6.964508 2.273163 3.218983 7.307892 1.022640 7.345006 8.729388 8.499796 9.727402 9.789290 4.735315 3.968814 4.541436 2.565054 3.389760 2.095017 2.040233 3.769239 4.447767 5.390423 7.696862 6.385285 8.821581 9.117736 8.761428 8.322174 9.622561 10.736591 10.170010 10.615750 4.685129 5.518416 2.329967 3.748579 0.000000 9.422206 9.756845 10.331139 2.130214 2.420962 9.845727 3.903343 10.217747 11.044340 11.640607 12.375250 12.673881 7.618909 7.495284 6.668886 6.295022 5.287782 5.046577 2.560985 1.103163 2.172013 2.663542 10.275012 9.488293 10.921161 11.155471 11.999689 11.692708 12.454572 13.208965 12.835474 13.662347 8.461782 7.136496 6.480493 4.618360 4.264404 0.000000 10.272147 10.773140 10.949139 2.051579 3.752487 10.820683 4.286193 11.025680 12.125749 12.355909 13.351905 13.528948 8.408345 7.988296 7.691685 6.645359 6.288223 5.651797 3.270949 1.102426 2.179002 3.300904 11.149777 10.171819 12.078231 12.314983 12.620190 12.321569 13.361293 14.262349 13.751698 14.457485 8.822790 8.339650 6.526508 5.862303 4.208515 1.812328 0.000000 10.376497 11.140508 11.047581 2.833728 4.232646 10.525829 4.616062 10.453363 11.875153 11.785041 13.071901 12.997959 8.536744 8.104377 7.870670 6.803906 6.524860 5.885882 3.771414 2.223782 1.098794 2.134522 10.373614 9.587629 12.038418 11.903605 11.856687 11.921738 13.247705 13.990334 13.061089 13.932061 8.908689 8.521706 6.671981 6.151890 4.520831 3.130409 2.562500 0.000000 10.857325 11.481558 11.803874 4.433919 4.570534 10.650839 5.837786 10.669761 11.840893 12.112636 13.164041 13.135195 9.143778 9.062902 8.218787 7.955956 6.980077 6.820476 4.769391 3.524732 2.143526 1.095805 10.366015 9.986414 11.991429 11.651637 12.205640 12.449166 13.517237 13.960447 13.011960 14.148254 9.986333 8.595235 8.120577 6.331634 6.123481 3.756727 4.219217 2.486293 0.000000 10.119530 10.514037 11.192646 3.811724 3.347314 10.077772 5.192472 10.350865 11.195808 11.849357 12.598572 12.785241 8.414270 8.490194 7.330627 7.423267 6.065190 6.116496 3.900055 2.776047 2.142490 1.096423 10.142757 9.728959 11.182000 11.064521 12.110740 12.125152 12.889106 13.355818 12.733480 13.829710 9.500700 7.606836 7.739791 5.240647 5.685974 2.455797 3.625815 3.117104 1.869610 0.000000 C15H20N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:22,21,12,10,11,16,17,14,15,8,9,20,18,13,19,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:42SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s6;s8;s9;s10s11;s1;s13;s13;s14;s15;s7s16s17;s4s5s7;s4;s20;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s7;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6672454 0.0860610 0.0839037 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= 15576 NPrTT= 78336 LenC2= 12166 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.81D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1389.78983341953 -1389.21316140755 0.576672011975 -1389.55173058723 -0.338569179671 -1389.51384065048 0.037889936746 -1390.48489458627 -0.971053935790 -1390.41729100681 0.067603579463 -1390.50772863621 -0.090437629400 -1390.54386911990 -0.036140483695 -1390.54581008481 -0.001940964907 -1390.54609441617 -0.000284331364 -1390.54614109979 -0.000046683618 -1390.54614537657 -0.000004276779 -1390.54636524252 -0.000219865953 -1390.54636459956 0.000000642963 -1390.54636563986 -0.000001040298 -1390.54636588674 -0.000000246886 -1390.54636602364 -0.000000136899 -1390.54636602710 -0.000000003455 -1390.54636602751 -0.000000000416 -1390.54636602764 -0.000000000128 -1390.54636602767 -0.000000000028 -1390.54636602766 0.000000000009 -1390.54636603 22 1.384685521234e+03 -7.071246357294e+03 2.391143200384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420058. 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= 36046 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= 1.57D-14 1.00D-09 XBig12= 4.89D+02 1.30D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.61D+02 3.83D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.49D-01 1.46D-01. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.23D-04 1.24D-03. 87 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.99D-08 1.69D-05. 11 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.63D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.08D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 605 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.191 0.838 177.829 5.449 20.149 182.041 458.236 -17.894 380.255 11.489 88.746 423.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3660.500S 2018-03-17T13:21:28.000+01:00 -88.28495 -18.81603 -18.76852 -18.75627 -18.75495 -14.06555 -14.03356 -10.06695 -9.98333 -9.96994 -9.95411 -9.93641 -9.93525 -9.93505 -9.93453 -9.92738 -9.92419 -9.92409 -9.91472 -9.89517 -9.89333 -9.89235 -7.87614 -5.89602 -5.89442 -5.89314 -1.02498 -0.96079 -0.94505 -0.89287 -0.86700 -0.84193 -0.80347 -0.73723 -0.72002 -0.70926 -0.70532 -0.68948 -0.65948 -0.63259 -0.59613 -0.58408 -0.57022 -0.55848 -0.53911 -0.52438 -0.51313 -0.50930 -0.49121 -0.46408 -0.45016 -0.44081 -0.43292 -0.41980 -0.41687 -0.41533 -0.41365 -0.40676 -0.40252 -0.39801 -0.39525 -0.38440 -0.38059 -0.37281 -0.36895 -0.36315 -0.35434 -0.34445 -0.33401 -0.33189 -0.31836 -0.31125 -0.30850 -0.30104 -0.28940 -0.28176 -0.26799 -0.25483 -0.25348 -0.24690 -0.24598 -0.23730 -0.23198 -0.22852 -0.21947 -0.19692 -0.08652 -0.07558 -0.06144 -0.05481 -0.02691 -0.00318 0.00537 0.02099 0.04597 0.05811 0.08446 0.08533 0.08990 0.09686 0.10053 0.10604 0.10795 0.10894 0.11179 0.12188 0.12505 0.12852 0.13990 0.14623 0.14771 0.15082 0.15566 0.16034 0.16759 0.16915 0.17576 0.17817 0.19650 0.19992 0.20165 0.20445 0.20801 0.21109 0.21564 0.22077 0.23067 0.23548 0.25112 0.25640 0.26284 0.26402 0.27493 0.28013 0.28058 0.28415 0.28969 0.29967 0.30023 0.30408 0.30552 0.31945 0.32276 0.32536 0.32947 0.33529 0.33610 0.34031 0.34875 0.35493 0.35943 0.36510 0.36963 0.37994 0.38615 0.38739 0.39258 0.40156 0.40784 0.42079 0.42243 0.42760 0.44400 0.44890 0.45240 0.46021 0.47607 0.47932 0.49138 0.49619 0.50729 0.51239 0.52228 0.53632 0.55678 0.56150 0.58280 0.59364 0.59626 0.60552 0.62581 0.62667 0.64284 0.65033 0.69261 0.70767 0.71497 0.73794 0.75480 0.76264 0.77057 0.77587 0.78434 0.79732 0.80586 0.81161 0.83091 0.84117 0.84715 0.85364 0.86706 0.88315 0.89357 0.90048 0.92006 0.93173 0.94152 0.96569 0.97917 0.99293 0.99573 1.00863 1.01922 1.03271 1.04667 1.05243 1.07036 1.07231 1.10785 1.11402 1.12170 1.13773 1.14939 1.16007 1.16421 1.17510 1.19229 1.22265 1.23155 1.25020 1.28744 1.31322 1.33543 1.37796 1.39215 1.41938 1.43706 1.46016 1.48190 1.60543 1.66623 1.71322 5.09805 5.15748 5.19659 7.43470 22.26229 22.36797 22.38182 22.45979 22.52413 22.54431 22.55415 22.57403 22.60256 22.60823 22.65950 22.66166 22.66666 22.69717 22.75768 31.47223 31.47529 41.44889 41.46153 41.49600 41.52347 191.68025 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.910039 -0.535247 -0.541450 -0.305967 -0.266419 -0.247656 -0.461761 -0.424463 -0.445628 -0.378566 -0.382075 -0.384594 -0.047841 -0.249766 -0.215614 -0.431896 -0.336515 0.500436 0.285900 -0.360032 -0.041466 -0.523411 0.231218 0.241324 0.281070 0.231652 0.197827 0.252609 0.233799 0.204529 0.183561 0.221716 0.297292 0.274955 0.235682 0.309070 0.335150 0.241525 0.227764 0.229910 0.221567 0.231773 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 S O O O O N N C C C C C C C C C C C C C C C 0.910039 -0.535247 -0.541450 -0.305967 -0.266419 -0.247656 -0.126611 0.048079 0.067094 0.071870 0.056253 0.020683 -0.047841 0.047526 0.059341 -0.196214 -0.027445 0.500436 0.285900 0.109257 0.188444 -0.070071 0.00000 -1.63858497e+00 1.39444334e+00 -1.47633911e+00 3.23191386e+02 8.38252565e-01 1.77828853e+02 5.44912126e+00 2.01488848e+01 1.82041137e+02 -2.1556 -0.0019 -0.0008 -0.0005 3.8911 11.0863 19.8657 27.1301 38.2600 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 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|A|A|A 19.6330 27.0486 38.1710 40.6424 46.2342 60.3044 83.0504 86.0077 97.5698 103.7947 143.7103 155.0831 178.6552 190.9392 202.4271 242.2107 265.7858 297.4593 306.3420 312.7531 314.2845 354.7723 365.4561 384.8468 399.1089 411.8147 414.6077 424.4007 441.6940 462.0922 499.2743 530.9302 596.1214 613.4510 626.8321 646.4321 664.7907 687.2413 705.9991 724.6995 777.7280 785.8672 791.6431 819.6870 836.6191 846.2374 850.5241 854.5606 876.5394 884.0075 918.3306 920.8854 934.8431 963.1017 968.2048 972.0358 983.6421 985.2066 991.1898 1001.2923 1005.8499 1035.3025 1057.4832 1063.1378 1103.5018 1120.7565 1131.8920 1149.8417 1156.7579 1162.6408 1184.7513 1191.0492 1249.5679 1252.5989 1263.7355 1270.2617 1286.6353 1289.4613 1301.2726 1323.9839 1338.4882 1341.8057 1342.3698 1348.6763 1362.6960 1379.5383 1408.4211 1426.7051 1439.4661 1444.8416 1458.2187 1458.4691 1467.8557 1471.5916 1476.5393 1511.9564 1598.1547 1602.3212 1659.1163 1667.6757 2963.7323 2967.4780 2975.2942 2986.6321 2991.5705 3033.5972 3037.5934 3041.0414 3048.1967 3060.5663 3063.8327 3094.6175 3102.5884 3121.9632 3128.7628 3160.5594 3165.7589 3193.4896 3207.2031 3539.4609 4.9184 4.6629 4.0665 4.5804 3.5541 3.9732 6.7719 5.3961 3.3456 3.8026 4.3326 4.7074 5.6240 8.8464 3.9627 4.4155 4.8167 2.7747 3.4710 4.8103 4.6004 4.3498 2.8581 3.1947 2.8258 2.9727 2.5555 4.0151 3.4265 3.3367 3.7250 2.8724 2.3552 6.3188 3.2371 1.4565 3.1692 3.7392 4.8833 3.4495 4.3731 1.6355 8.4176 4.9635 1.3035 1.9887 1.5739 1.8360 2.7563 6.0964 1.9252 4.3549 1.4306 2.1328 1.3354 1.3482 1.4865 4.0044 5.0847 1.1950 2.3785 2.0357 2.3777 1.7971 2.0952 1.3290 2.1740 1.4255 3.4455 2.0727 1.1270 1.6115 1.2977 1.1597 1.9682 1.1708 1.2455 1.2154 1.3801 1.2096 1.3943 1.3703 1.2230 1.4304 1.3223 4.6125 4.5340 1.1568 1.0789 1.0793 1.1272 1.0835 1.0832 1.0915 2.2255 2.3918 6.0186 5.8709 4.8074 7.4528 1.0648 1.0640 1.0661 1.0610 1.0620 1.0574 1.0961 1.0971 1.1014 1.0992 1.1022 1.0644 1.0991 1.0992 1.0899 1.0951 1.0909 1.0956 1.1152 1.0761 0.0011 0.0020 0.0035 0.0045 0.0045 0.0085 0.0275 0.0235 0.0188 0.0241 0.0527 0.0667 0.1058 0.1900 0.0957 0.1526 0.2005 0.1446 0.1919 0.2772 0.2677 0.3226 0.2249 0.2788 0.2652 0.2970 0.2588 0.4261 0.3939 0.4198 0.5471 0.4770 0.4931 1.4010 0.7494 0.3586 0.8252 1.0405 1.4341 1.0674 1.5585 0.5951 3.1081 1.9649 0.5375 0.8391 0.6708 0.7900 1.2477 2.8069 0.9566 2.1759 0.7366 1.1656 0.7376 0.7506 0.8474 2.2901 2.9432 0.7059 1.4178 1.2855 1.5666 1.1967 1.5032 0.9836 1.6411 1.1105 2.7164 1.6508 0.9320 1.3469 1.1938 1.0721 1.8520 1.1131 1.2148 1.1906 1.3769 1.2492 1.4718 1.4536 1.2985 1.5329 1.4467 5.1719 5.2990 1.3873 1.3171 1.3275 1.4122 1.3580 1.3750 1.3926 2.8587 3.2215 9.0569 8.8809 7.7967 12.2122 5.5106 5.5202 5.5602 5.5763 5.5999 5.7334 5.9588 5.9777 6.0297 6.0663 6.0961 6.0060 6.2333 6.3125 6.2859 6.4454 6.4414 6.5830 6.7588 7.9432 0.6625 1.1828 0.3766 0.7422 0.1733 0.0153 7.2194 1.3037 0.5492 0.1276 1.8899 1.0313 1.2649 1.5216 4.4793 16.7464 10.3048 0.8382 30.7196 8.6258 18.0117 5.3020 4.1406 2.9822 1.9125 1.1323 21.0077 12.6038 7.8446 0.3389 56.4223 68.0128 50.4947 7.0583 96.5553 28.2523 16.3603 5.5964 43.3531 3.5903 32.0035 6.9679 76.9529 41.3973 12.4949 55.8975 74.9757 0.2105 4.8492 7.0556 23.9662 58.9676 1.2788 10.2734 3.6337 168.2188 30.1732 206.7552 128.9802 17.4353 4.5905 8.7361 32.0148 8.2924 0.8361 35.9918 9.0733 3.3434 486.4850 2.0669 27.3874 10.6349 17.8854 14.9729 7.5807 7.8433 0.1700 16.9123 27.0789 0.8800 7.0931 1.8828 2.8854 2.6281 4.1705 205.7381 26.0754 11.9168 25.8437 6.8105 37.9063 12.6623 17.4654 16.6293 3.9037 701.8067 72.2399 142.2294 19.9914 154.7657 45.5676 13.4263 25.8825 24.2505 37.2769 40.6323 63.6140 22.9332 33.4032 3.5281 30.8711 4.1941 5.6033 14.7266 12.6972 9.3461 2.2857 5.0810 21.1611 39.4454 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 -0.05 0.06 -0.09 -0.07 0.00 0.04 -0.10 -0.01 -0.02 0.08 0.03 0.05 0.01 -0.06 -0.01 0.02 -0.02 -0.10 0.07 -0.08 0.04 0.03 -0.08 0.01 0.03 -0.06 0.11 0.03 -0.06 0.10 0.03 -0.08 0.14 0.05 0.00 -0.07 -0.01 -0.02 -0.12 0.03 0.02 -0.04 -0.01 -0.03 -0.13 0.06 0.01 -0.05 0.02 -0.01 -0.10 0.05 0.00 -0.02 0.05 0.02 0.10 0.02 0.11 0.07 -0.08 0.24 0.13 -0.17 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