Gaussian 09 GINC-KIMIK2068 CBGUSER 000280244 EM64L-G09RevD.01 21-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 230.15469999999988 0 1 AuxInfo=1/0/N:12,9,6,14,15,7,8,18,10,11,5,13,16,17,4,1,2,3/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:33O1OONCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s8s10;s9;s1s7s12;s10;s11;s2s14;s3s15s16;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9692.inp" -scrdir="/scratch/" chk=000280244.chk nprocshared=4 mem=3GB #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 000280244 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 14 14 15 15 16 18 18 13 16 18 17 18 5 8 9 6 7 19 10 20 21 13 22 23 11 24 25 12 26 27 11 14 15 13 28 29 16 30 17 31 17 32 33 1.2095 1.3889 1.4659 1.3899 1.4655 1.5028 1.5027 1.5023 1.5429 1.5416 1.1221 1.498 1.1071 1.1138 1.511 1.1123 1.1086 1.5073 1.121 1.1155 1.5323 1.1128 1.1131 1.3983 1.4204 1.4222 1.5118 1.1085 1.1124 1.3735 1.0859 1.3732 1.086 1.428 1.0979 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 5 5 8 4 4 4 6 6 7 5 5 5 10 10 20 5 5 5 13 13 22 4 4 4 11 11 24 4 4 4 12 12 26 6 6 11 8 8 10 9 9 9 13 13 28 1 1 7 10 10 16 11 11 17 2 2 14 3 3 15 2 2 2 3 3 32 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 18 18 8 9 9 6 7 19 7 19 19 10 20 21 20 21 21 13 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 14 14 10 15 15 13 28 29 28 29 29 7 12 12 16 30 30 17 31 31 14 17 17 15 16 16 3 32 33 32 33 33 106.0265 105.9963 113.812 110.6412 109.5472 108.7204 109.117 111.7224 109.5078 108.9836 108.7658 110.5076 109.8451 109.9336 111.633 108.7861 106.0283 112.7578 109.9998 110.0846 107.853 110.1309 105.7544 116.5046 104.5665 112.0379 108.1481 108.3869 106.6402 109.8878 112.9371 108.1325 109.7764 108.9487 107.0381 118.8917 119.2904 121.8154 121.7643 116.8778 121.3487 111.7221 110.4089 109.9252 110.4293 108.3354 105.8291 122.281 122.3853 115.2969 116.2708 121.5951 122.134 116.3924 121.7446 121.8626 128.0636 109.9072 122.0292 127.9539 109.9029 122.1432 108.167 107.8568 107.8532 107.8811 107.8784 116.9279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 18 18 17 17 17 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 20 20 21 21 5 5 22 22 23 23 4 4 24 24 25 25 4 4 4 26 26 26 27 27 27 6 6 14 14 6 6 11 11 8 8 10 10 9 9 28 28 29 29 10 10 30 30 11 11 31 31 2 2 14 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 17 17 18 18 18 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 14 17 3 32 33 15 16 2 32 33 6 7 19 6 7 19 11 24 25 11 24 25 12 26 27 12 26 27 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 11 14 11 14 11 14 1 12 1 12 1 12 10 15 10 15 10 15 13 28 29 13 28 29 13 28 29 8 15 8 15 16 30 16 30 17 31 17 31 1 7 1 7 1 7 2 17 2 17 3 16 3 16 3 15 3 15 179.9401 0.0372 -0.0822 116.3554 -116.5147 179.9615 -0.0742 0.0963 -116.3254 116.5125 54.9392 174.3212 -65.3744 178.7905 -61.8276 58.4768 -21.6691 -140.9572 103.9312 -146.1105 94.6014 -20.5102 63.1481 -59.7937 -178.0471 -170.5839 66.4743 -51.7791 -60.7181 175.6779 59.3735 -179.8556 56.5404 -59.764 61.2763 -62.3277 -178.6321 52.1156 -68.3138 175.5357 171.008 50.5786 -65.5719 -69.9892 169.5814 53.4309 33.4962 -147.0592 156.061 -24.4944 -87.2817 92.1628 136.721 -45.4393 -101.6264 76.2134 13.3266 -168.8337 -7.5262 173.5556 109.8102 -69.1081 -134.9429 46.1388 -53.4964 -176.8038 66.8084 71.2875 -52.0199 -168.4077 -171.7982 64.8944 -51.4933 0.6717 179.5419 -178.7582 0.112 -179.3951 0.4733 0.0325 179.901 178.7668 -1.0201 -0.1563 -179.9432 -136.4109 45.7518 -13.1151 169.0476 102.3579 -75.4793 179.9809 -0.1268 0.1132 -179.9945 -179.9762 0.0634 -0.1895 179.8501 0.0241 179.9909 -179.8857 0.081 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8492 LenP2D= 28286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00132 0.00174 0.00315 0.00600 0.00817 0.01082 0.01417 0.01546 0.01831 0.01947 0.01988 0.02037 0.02124 0.02167 0.02247 0.02327 0.03254 0.03572 0.04246 0.04312 0.04407 0.04603 0.05251 0.05456 0.05625 0.05904 0.06106 0.06471 0.07513 0.07825 0.08513 0.08738 0.09121 0.09158 0.09471 0.09556 0.10008 0.10253 0.11199 0.11461 0.11538 0.11783 0.14867 0.15334 0.15900 0.15997 0.16729 0.19383 0.19999 0.21627 0.23005 0.23862 0.23911 0.24451 0.24860 0.25026 0.25201 0.26717 0.27067 0.27800 0.28573 0.30323 0.30488 0.30983 0.31294 0.31376 0.31749 0.31863 0.32204 0.32243 0.32296 0.32360 0.32385 0.32598 0.32748 0.32916 0.32971 0.33722 0.33904 0.34979 0.35287 0.35393 0.35446 0.36706 0.38079 0.40112 0.42382 0.44772 0.45934 0.48543 0.50382 0.76114 RFO step: Lambda=-1.01778377D-07. 1 2 3 0.00114796 0.00000222 0.00000000 0.00002091 0.00002084 0.00002084 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 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 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 2.37969 2.68435 2.80995 2.68358 2.81043 2.81756 2.80897 2.80565 2.91714 2.93745 2.12021 2.87078 2.09238 2.09628 2.87920 2.09695 2.08549 2.87400 2.09237 2.12393 2.92162 2.11950 2.08983 2.67775 2.69775 2.69572 2.87756 2.08436 2.09284 2.63202 2.06723 2.63136 2.06776 2.66712 2.09119 2.08034 1.83190 1.83143 1.96048 1.96869 1.89782 1.91005 1.93219 1.92401 1.90327 1.90461 1.88931 1.98215 1.90388 1.87991 1.92496 1.90353 1.86531 1.97967 1.87825 1.92418 1.87388 1.91354 1.89143 2.00042 1.88051 1.92628 1.91408 1.88187 1.85548 1.95455 1.94068 1.88735 1.89985 1.91144 1.86783 2.08978 2.08910 2.10370 2.11127 2.06255 2.10850 1.91160 1.93917 1.89414 1.91819 1.89828 1.90183 2.14772 2.15250 1.98293 2.05473 2.11244 2.11601 2.05300 2.11691 2.11328 2.23384 1.92585 2.12298 2.23216 1.92712 2.12341 1.87858 1.90249 1.90269 1.90236 1.90196 1.97347 -3.03622 0.13975 -0.22210 1.83883 -2.28267 3.03733 -0.13822 0.22148 -1.83953 2.28252 1.08217 -3.10269 -1.01272 -3.04869 -0.95036 1.13961 -0.78873 -2.92442 1.33975 -2.98025 1.16724 -0.85177 1.03769 -1.09208 -3.13788 -3.05877 1.09464 -0.95116 -0.86266 -3.01738 1.24728 -2.97857 1.14989 -0.86864 1.24407 -0.91065 -2.92918 0.85143 -1.21873 3.00485 2.95381 0.88365 -1.17596 -1.25924 2.95379 0.89418 0.37916 -2.79970 2.52231 -0.65655 -1.71746 1.38687 2.28492 -0.84749 -1.92559 1.22518 0.12569 -3.00673 0.27875 -2.90714 2.39614 -0.78975 -1.87374 1.22356 -0.97433 -3.09677 1.09573 1.17864 -0.94380 -3.03449 -3.06791 1.09283 -0.99785 -0.08231 3.10474 3.09686 0.00073 -3.09695 0.04373 0.00707 -3.13543 -3.10580 0.03687 -0.00843 3.13424 -2.24764 0.88475 -0.11263 3.01975 1.96805 -1.18275 -3.11094 -0.00721 0.03157 3.13530 3.11266 0.00845 -0.03002 -3.13422 -0.00097 3.10914 -3.11074 -0.00063 -0.00007 -0.00005 0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00007 0.00001 0.00000 -0.00009 0.00008 0.00006 0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00009 0.00009 -0.00010 -0.00035 -0.00034 0.00016 0.00003 0.00005 0.00000 0.00003 0.00005 -0.00005 -0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00004 0.00017 0.00006 0.00001 -0.00013 0.00000 -0.00012 0.00007 -0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00004 0.00000 0.00022 0.00001 0.00007 -0.00004 -0.00015 -0.00012 -0.00002 -0.00005 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00011 -0.00012 -0.00001 0.00010 -0.00012 0.00000 -0.00028 0.00003 0.00007 0.00004 0.00008 0.00005 0.00215 0.00282 -0.00447 -0.00457 -0.00444 -0.00212 -0.00275 0.00445 0.00455 0.00441 -0.00024 -0.00028 -0.00023 -0.00002 -0.00006 -0.00002 0.00053 0.00050 0.00052 0.00034 0.00031 0.00033 0.00003 0.00000 0.00004 0.00030 0.00027 0.00031 -0.00017 -0.00014 -0.00017 -0.00017 -0.00014 -0.00017 -0.00012 -0.00010 -0.00013 -0.00026 -0.00024 -0.00013 -0.00027 -0.00025 -0.00014 -0.00034 -0.00031 -0.00020 0.00030 0.00028 0.00024 0.00022 0.00031 0.00028 0.00116 0.00065 0.00124 0.00074 0.00102 0.00052 -0.00045 -0.00040 -0.00042 -0.00037 -0.00047 -0.00042 0.00028 0.00017 0.00027 0.00028 0.00017 0.00027 0.00029 0.00017 0.00027 0.00001 -0.00004 0.00003 -0.00002 0.00018 0.00016 0.00015 0.00013 -0.00018 -0.00013 -0.00013 -0.00008 -0.00114 -0.00063 -0.00100 -0.00050 -0.00126 -0.00076 0.00060 -0.00014 0.00062 -0.00012 -0.00055 0.00015 -0.00060 0.00010 -0.00005 -0.00063 0.00057 -0.00001 2.37953 2.68428 2.80989 2.68351 2.81036 2.81748 2.80886 2.80557 2.91714 2.93740 2.12025 2.87076 2.09238 2.09630 2.87924 2.09696 2.08552 2.87401 2.09239 2.12398 2.92155 2.11951 2.08983 2.67766 2.69783 2.69579 2.87758 2.08439 2.09286 2.63198 2.06723 2.63131 2.06776 2.66721 2.09129 2.08024 1.83156 1.83109 1.96063 1.96872 1.89788 1.91006 1.93221 1.92406 1.90322 1.90459 1.88930 1.98212 1.90384 1.87992 1.92498 1.90354 1.86535 1.97984 1.87831 1.92419 1.87375 1.91354 1.89131 2.00049 1.88049 1.92629 1.91406 1.88182 1.85547 1.95456 1.94065 1.88733 1.89988 1.91145 1.86782 2.08974 2.08911 2.10372 2.11131 2.06251 2.10850 1.91181 1.93918 1.89421 1.91816 1.89813 1.90171 2.14770 2.15244 1.98301 2.05472 2.11244 2.11603 2.05299 2.11690 2.11330 2.23396 1.92573 2.12297 2.23226 1.92700 2.12341 1.87829 1.90252 1.90276 1.90239 1.90204 1.97352 -3.03407 0.14257 -0.22657 1.83426 -2.28711 3.03522 -0.14097 0.22593 -1.83499 2.28694 1.08193 -3.10296 -1.01295 -3.04871 -0.95042 1.13959 -0.78820 -2.92392 1.34028 -2.97991 1.16755 -0.85144 1.03772 -1.09208 -3.13784 -3.05847 1.09491 -0.95085 -0.86283 -3.01752 1.24711 -2.97875 1.14975 -0.86881 1.24395 -0.91074 -2.92930 0.85117 -1.21897 3.00472 2.95353 0.88340 -1.17610 -1.25958 2.95348 0.89397 0.37946 -2.79942 2.52255 -0.65633 -1.71715 1.38715 2.28608 -0.84684 -1.92434 1.22592 0.12671 -3.00621 0.27830 -2.90754 2.39572 -0.79012 -1.87421 1.22314 -0.97405 -3.09660 1.09600 1.17892 -0.94363 -3.03422 -3.06763 1.09301 -0.99758 -0.08231 3.10470 3.09689 0.00071 -3.09678 0.04388 0.00723 -3.13530 -3.10599 0.03674 -0.00857 3.13416 -2.24878 0.88411 -0.11364 3.01926 1.96679 -1.18351 -3.11034 -0.00735 0.03219 3.13518 3.11211 0.00860 -0.03062 -3.13412 -0.00102 3.10851 -3.11017 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000009 0.008143 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.163324e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 14 14 15 15 16 18 18 13 16 18 17 18 5 8 9 6 7 19 10 20 21 13 22 23 11 24 25 12 26 27 11 14 15 13 28 29 16 30 17 31 17 32 33 1.2593 1.4205 1.487 1.4201 1.4872 1.491 1.4864 1.4847 1.5437 1.5544 1.122 1.5192 1.1072 1.1093 1.5236 1.1097 1.1036 1.5209 1.1072 1.1239 1.5461 1.1216 1.1059 1.417 1.4276 1.4265 1.5227 1.103 1.1075 1.3928 1.0939 1.3925 1.0942 1.4114 1.1066 1.1009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 5 5 8 4 4 4 6 6 7 5 5 5 10 10 20 5 5 5 13 13 22 4 4 4 11 11 24 4 4 4 12 12 26 6 6 11 8 8 10 9 9 9 13 13 28 1 1 7 10 10 16 11 11 17 2 2 14 3 3 15 2 2 2 3 3 32 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 18 18 8 9 9 6 7 19 7 19 19 10 20 21 20 21 21 13 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 14 14 10 15 15 13 28 29 28 29 29 7 12 12 16 30 30 17 31 31 14 17 17 15 16 16 3 32 33 32 33 33 104.9603 104.9335 112.327 112.7976 108.7372 109.438 110.7061 110.2379 109.0493 109.1264 108.2494 113.5686 109.0841 107.7111 110.2923 109.0641 106.8743 113.4266 107.616 110.2472 107.3656 109.638 108.371 114.6157 107.7451 110.3675 109.6685 107.823 106.3113 111.9873 111.1928 108.1373 108.8532 109.5174 107.019 119.7355 119.6966 120.5331 120.9669 118.1755 120.8082 109.5263 111.106 108.5264 109.9043 108.7632 108.9671 123.0552 123.329 113.6136 117.7274 121.0339 121.2387 117.6281 121.2899 121.082 127.9899 110.3431 121.6376 127.8931 110.4158 121.6625 107.6346 109.0045 109.0161 108.9969 108.9745 113.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 18 18 17 17 17 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 20 20 21 21 5 5 22 22 23 23 4 4 24 24 25 25 4 4 4 26 26 26 27 27 27 6 6 14 14 6 6 11 11 8 8 10 10 9 9 28 28 29 29 10 10 30 30 11 11 31 31 2 2 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 18 18 18 17 17 18 18 18 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 14 17 3 32 33 15 16 2 32 33 6 7 19 6 7 19 11 24 25 11 24 25 12 26 27 12 26 27 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 11 14 11 14 11 14 1 12 1 12 1 12 10 15 10 15 10 15 13 28 29 13 28 29 13 28 29 8 15 8 15 16 30 16 30 17 31 17 31 1 7 1 7 1 7 2 17 2 17 3 16 3 16 3 15 3 -173.9628 8.007 -12.7252 105.3574 -130.7874 174.0263 -7.9193 12.6899 -105.3975 130.779 62.0037 -177.771 -58.0245 -174.6771 -54.4517 65.2947 -45.1907 -167.5572 76.7622 -170.7558 66.8777 -48.8029 59.4554 -62.5718 -179.7875 -175.2544 62.7184 -54.4972 -49.4267 -172.8831 71.4637 -170.6598 65.8838 -49.7694 71.2801 -52.1763 -167.8295 48.7835 -69.8279 172.1652 169.2406 50.6293 -67.3776 -72.1491 169.2395 51.2326 21.724 -160.4111 144.5178 -37.6173 -98.4031 79.4618 130.9165 -48.5577 -110.328 70.1978 7.2014 -172.2728 15.9711 -166.5669 137.2889 -45.2492 -107.3571 70.1048 -55.825 -177.4316 62.7808 67.5309 -54.0758 -173.8634 -175.7786 62.6148 -57.1728 -4.7163 177.8886 177.437 0.0419 -177.4424 2.5054 0.4052 -179.647 -177.9494 2.1128 -0.4833 179.5789 -128.7803 50.6922 -6.4535 173.019 112.7609 -67.7666 -178.2437 -0.4132 1.8086 179.6392 178.3421 0.4844 -1.72 -179.5776 -0.0555 178.1406 -178.2321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13246 0.85921 0.97596 0.83387 1.12432 1.29898 0.98066 0.26703 0.38668 0.30156 1.13234 0.85931 0.95027 0.89750 0.98333 1.12527 1.32485 0.18478 0.33467 0.45960 1.13234 0.85931 0.95001 0.89835 0.98853 1.11721 1.32772 0.19235 0.32312 0.46271 1.15951 0.83072 0.83474 0.80226 0.90070 0.89237 1.18312 0.10225 0.05483 0.36526 1.17439 0.81410 0.73011 0.55996 0.88139 0.79724 0.89871 0.03512 -0.00479 0.16035 1.17422 0.81407 0.72049 0.68975 0.87343 0.90523 0.91440 0.09827 0.21193 0.21370 1.17423 0.81407 0.72563 0.64927 0.86982 0.90256 0.92470 0.07088 0.19106 0.21636 1.17429 0.81412 0.72821 0.67660 0.81716 0.88696 0.94393 0.10340 0.16797 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0.21611 0.51497 0.22209 0.51715 0.24466 0.51716 0.24444 2.8920 1.4343 0.7887 3.3231 -117.0287 -101.7083 -106.7941 -8.9607 -8.4227 -2.4967 -8.5183 6.8020 1.7163 -8.9607 -8.4227 -2.4967 250.6467 4.4359 9.0853 -14.3256 48.9850 41.7576 15.0098 0.1351 8.2512 13.7892 -6788.5803 -914.5341 -226.4873 -306.8463 -313.8899 9.1247 -4.5899 -3.4990 -6.8109 -1364.5894 -1123.9919 -204.0519 -53.0888 2.5005 -3.4319 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 0 230.15469999999988 AuxInfo=1/0/N:12,9,6,14,15,7,8,18,10,11,5,13,16,17,4,1,2,3/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:33O1OONCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s8s10;s9;s1s7s12;s10;s11;s2s14;s3s15s16;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.885323 0.000000 10.114071 2.400575 0.000000 4.126585 6.548610 6.286161 0.000000 3.622231 6.309930 6.541970 1.490991 0.000000 4.904709 5.072368 5.721220 2.477480 1.543684 0.000000 2.449528 7.585020 8.013998 2.505642 1.554434 2.523008 0.000000 5.457799 5.718233 5.052137 1.486442 2.473146 2.955052 3.845506 0.000000 3.551246 7.939247 7.465126 1.484686 2.478473 3.823139 2.918269 2.414879 0.000000 6.172541 3.777713 4.203658 2.894327 2.562447 1.519150 3.899057 2.557075 4.330920 0.000000 6.390450 4.201301 3.774562 2.530962 2.888336 2.539907 4.379167 1.520853 3.803898 1.417005 0.000000 2.451874 9.004259 8.785148 2.512644 2.986282 4.354720 2.549271 3.809953 1.546054 5.260041 5.039812 0.000000 1.259276 8.867529 9.016504 2.924382 2.573097 3.897258 1.523607 4.320877 2.506547 5.105553 5.260352 1.522738 0.000000 7.399012 2.528500 3.645245 4.317787 3.864214 2.548456 5.066120 3.869242 5.758416 1.427590 2.470087 6.652437 6.390581 0.000000 7.761740 3.644618 2.526773 3.824813 4.302907 3.858480 5.804647 2.529174 4.943567 2.472531 1.426515 6.294186 6.637149 2.872888 0.000000 8.565058 1.420499 2.325286 5.131815 4.958989 3.809301 6.289654 4.315710 6.519377 2.414154 2.795545 7.598297 7.516315 1.392804 2.448291 0.000000 8.721102 2.324599 1.420089 4.935642 5.133157 4.316493 6.595485 3.796187 6.181800 2.798048 2.411667 7.446541 7.620300 2.448301 1.392453 1.411381 0.000000 10.797426 1.486962 1.487217 7.154821 7.180560 6.102621 8.560107 6.093027 8.458282 4.661692 4.658862 9.664083 9.725870 3.672792 3.671703 2.306386 2.305855 0.000000 3.711015 6.425209 6.602548 2.153882 1.121969 2.185576 2.183432 2.727250 2.793050 2.908450 3.136384 3.445648 2.912786 4.106374 4.431229 5.116092 5.247413 7.278204 0.000000 5.057379 5.169444 6.178078 3.429375 2.174081 1.107241 2.796459 3.909922 4.639598 2.168067 3.385948 5.022128 4.256591 2.718500 4.593092 4.077022 4.832606 6.369272 2.454827 0.000000 5.080383 5.413134 6.148374 2.792952 2.157640 1.109305 2.640989 3.470125 4.118429 2.153889 3.109486 4.413249 4.027002 2.977074 4.365013 4.218027 4.774421 6.444713 3.080146 1.780338 0.000000 3.077721 7.624537 8.141632 2.808979 2.166017 2.649807 1.109656 4.180023 3.373192 4.040515 4.600419 2.853453 2.135870 5.124009 6.003086 6.363158 6.729860 8.611823 3.081064 3.033043 2.285892 0.000000 2.584767 7.758281 8.441342 3.456492 2.195798 2.827260 1.103594 4.654367 3.890884 4.278522 4.986123 3.489045 2.160899 5.253635 6.392231 6.556511 7.035557 8.857316 2.461582 2.649582 3.050342 1.794762 0.000000 6.072889 6.164132 5.171713 2.106829 3.401257 3.849516 4.606956 1.107236 2.686680 3.362037 2.161601 4.078854 4.905645 4.567396 2.722534 4.812248 4.067941 6.328934 3.771320 4.878313 4.146320 4.786323 5.525474 0.000000 5.531286 6.108115 5.288909 2.153058 2.884471 3.588358 4.255758 1.123936 2.584451 3.182073 2.150025 4.078194 4.542574 4.406886 2.872980 4.757478 4.140825 6.416038 2.691891 4.362684 4.310364 4.823432 4.952236 1.785562 0.000000 3.585116 8.151187 7.613110 2.160145 2.783709 4.219369 3.325008 2.707641 1.121590 4.647465 4.076103 2.183790 2.804637 6.040166 5.132971 6.753217 6.373663 8.651036 2.629846 4.883641 4.750494 4.050030 4.094445 3.139536 2.388604 0.000000 4.471037 8.253859 7.497857 2.109388 3.416851 4.584921 3.926966 2.585992 1.105890 4.852140 4.066712 2.180762 3.465265 6.254978 4.989553 6.844602 6.313031 8.601694 3.776288 5.509320 4.781592 4.207295 4.947317 2.380460 2.793104 1.790819 0.000000 2.592869 9.998210 9.653117 3.468441 3.977658 5.409857 3.491641 4.609659 2.198866 6.274540 5.950157 1.102995 2.163088 7.681007 7.135164 8.584703 8.349799 10.604546 4.255435 6.033801 5.512202 3.854813 4.301345 4.777571 4.701415 2.493984 2.550929 0.000000 3.109627 9.080452 8.901068 2.774298 3.382690 4.492561 2.852574 4.099038 2.169077 5.402575 5.226643 1.107484 2.151777 6.749206 6.459351 7.694115 7.570548 9.731573 4.108123 5.245084 4.279559 2.711381 3.862522 4.195444 4.615234 3.091120 2.478634 1.799218 0.000000 7.556088 2.840632 4.496180 4.957139 4.238064 2.771083 5.198697 4.755446 6.395032 2.201120 3.465299 7.103752 6.637146 1.093930 3.966785 2.171845 3.443685 4.216680 4.492757 2.557956 3.062498 5.192423 5.192590 5.510752 5.295253 6.689331 6.997468 8.156597 7.173926 0.000000 8.174745 4.493636 2.835674 4.186408 4.929128 4.741434 6.418796 2.743380 5.056211 3.468849 2.203092 6.506296 7.053330 3.967045 1.094211 3.442834 2.170121 4.212777 5.009274 5.541120 5.229639 6.650182 7.096009 2.587169 2.895612 5.188589 4.891761 7.233784 6.690355 5.060911 0.000000 11.352351 2.123047 2.123172 7.618284 7.734994 6.598416 9.054023 6.605204 8.944904 5.200888 5.198235 10.103790 10.233060 4.219002 4.218411 2.939479 2.939229 1.106612 7.966831 6.932437 6.770964 8.980035 9.406303 6.712963 7.060312 9.251919 9.014889 11.065477 10.056391 4.700631 4.697525 0.000000 11.522650 2.118896 2.118587 7.980287 7.937475 6.895435 9.341048 6.871956 9.242510 5.467787 5.464726 10.486405 10.499507 4.442705 4.440806 3.118859 3.117935 1.100870 7.911049 7.059654 7.333124 9.473198 9.569299 7.154323 7.057095 9.332961 9.411430 11.400491 10.628584 4.900018 4.894519 1.841550 0.000000 1.4873265 0.1840819 0.1667558 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= 201 201 202 202 202 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8468 LenP2D= 28137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.65D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.539629353842 -821.568353969670 -0.028724615829 -821.753998445282 -0.185644475612 -821.770310459041 -0.016312013759 -821.808589364597 -0.038278905556 -821.810716386257 -0.002127021661 -821.810956605140 -0.000240218882 -821.810979283788 -0.000022678648 -821.810982503011 -0.000003219223 -821.810930473223 0.000052029788 -821.810930707802 -0.000000234579 -821.810930709293 -0.000000001491 -821.810930861871 -0.000000152578 -821.810930873175 -0.000000011304 -821.810930873590 -0.000000000416 -821.810930873598 -0.000000000008 -821.810930873633 -0.000000000035 -821.810930874 17 8.185433756795e+02 -4.495439980638e+03 1.566006296668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13778985e+00 5.64280531e-01 3.10306187e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 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 -0.060370247 -0.031427335 -0.039677074 0.008928130 -0.014578397 -0.000654394 0.009037859 0.014110247 -0.002205530 -0.000650843 0.000154671 -0.017999720 0.000835775 0.000118402 0.011169896 -0.006735887 -0.001997592 0.002487993 0.004688964 -0.008176538 0.002247063 -0.007595177 0.007074948 0.015016129 0.005323780 0.002566344 0.015743884 0.000575117 -0.010406832 0.000240705 -0.001197223 0.007233799 -0.001258232 -0.007886932 0.012360176 0.003890730 0.043503511 0.022816995 0.032019366 -0.004740808 0.000650080 0.000566418 -0.006111985 0.000257262 0.000635513 -0.002112875 0.018212263 -0.000265331 -0.003290227 -0.017957238 0.001939369 0.006767420 -0.000374132 -0.001034904 0.000266699 0.000365969 0.001763634 0.000712135 0.001126736 -0.001740118 -0.004767509 0.001536150 -0.002999582 0.002524707 0.004054620 -0.000588869 -0.001648846 0.002961170 -0.001535398 0.001327880 0.001284042 -0.006831577 -0.002001153 -0.001719838 -0.000527224 0.002807404 -0.001553506 -0.003126052 0.001208079 -0.003808096 -0.001811019 0.001079248 -0.003658582 -0.001271695 0.004152968 -0.001229323 -0.001419985 -0.000327942 -0.004722892 -0.000008447 0.000138178 0.005197944 -0.000498672 0.007660163 -0.000286294 -0.001884842 0.007899638 -0.000185224 -0.000382036 0.060370247 0.011459847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.823406526773 -821.823440542870 -0.000034016097 -821.823433510388 0.000007032482 -821.823441719449 -0.000008209060 -821.823441958113 -0.000000238664 -821.823441972595 -0.000000014482 -821.823441974252 -0.000000001657 -821.823441974253 -0.000000000001 -821.823441974298 -0.000000000045 -821.823441974 9 8.179303540854e+02 -4.471426423812e+03 1.554314165532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.812554 -18.812348 -18.757334 -14.004424 -10.019683 -9.990592 -9.971102 -9.970668 -9.945902 -9.936455 -9.934909 -9.921341 -9.920771 -9.916442 -9.915373 -9.908878 -9.908713 -9.908058 -1.029689 -0.951509 -0.946131 -0.863504 -0.794198 -0.734554 -0.730750 -0.697989 -0.695035 -0.646733 -0.638168 -0.589696 -0.578256 -0.565357 -0.560712 -0.518589 -0.484354 -0.472191 -0.466061 -0.459410 -0.446290 -0.431207 -0.427502 -0.414582 -0.410993 -0.405590 -0.401394 -0.388659 -0.374539 -0.368714 -0.363031 -0.351121 -0.346398 -0.340782 -0.340519 -0.325613 -0.320450 -0.317018 -0.309966 -0.308580 -0.298597 -0.291848 -0.264508 -0.222006 -0.198260 -0.184628 -0.180090 -0.067996 -0.044171 -0.027937 0.025078 0.048884 0.065042 0.072983 0.080656 0.088029 0.089331 0.092568 0.101737 0.106720 0.119812 0.122844 0.129506 0.138537 0.140413 0.152663 0.153646 0.157187 0.165058 0.171077 0.175858 0.178643 0.186739 0.194529 0.195226 0.204979 0.212810 0.215519 0.231302 0.232136 0.234675 0.243086 0.251693 0.257398 0.271444 0.278730 0.281638 0.283649 0.297862 0.300287 0.309803 0.315238 0.327238 0.331828 0.340010 0.344396 0.352918 0.357180 0.361727 0.373884 0.378725 0.384975 0.394309 0.405831 0.410128 0.411157 0.425387 0.431300 0.439330 0.443468 0.457176 0.463810 0.469062 0.480549 0.495082 0.507958 0.520138 0.530105 0.543405 0.556499 0.560477 0.588244 0.597535 0.620835 0.625252 0.684781 0.699614 0.709349 0.730634 0.746963 0.751538 0.769343 0.791022 0.803398 0.808880 0.818327 0.837376 0.851220 0.856047 0.857851 0.886633 0.889375 0.938026 0.940129 0.949459 0.965298 0.980594 0.991339 0.997466 1.005610 1.025589 1.030771 1.060083 1.067641 1.078180 1.095528 1.124036 1.141065 1.151501 1.168763 1.174540 1.208739 1.243383 1.250102 1.277318 1.326283 1.385911 1.397909 1.442873 1.504748 1.591952 1.663623 1.742477 1.758850 22.307426 22.450626 22.460470 22.517460 22.555212 22.568233 22.579584 22.626829 22.643864 22.663138 22.689389 22.704437 22.725168 22.792890 31.548524 41.525857 41.533305 41.544535 29.116444 29.116470 29.117107 22.048854 15.959621 15.956389 15.953464 15.953708 15.959326 15.958016 15.956780 15.954337 15.954671 15.953916 15.953978 15.954418 15.954924 15.955417 2.305525 2.639728 2.815087 1.672887 1.561371 1.480806 1.545393 1.699668 1.606047 1.593925 1.700565 1.752683 1.471614 1.552711 1.661887 1.703659 1.263835 1.393417 1.255136 1.447852 1.451937 1.337876 1.393601 1.333016 1.173998 1.275502 1.301539 1.616086 1.452327 1.270515 1.635477 1.358719 1.542571 1.472858 1.268212 2.287145 1.359811 1.555752 2.209053 1.690120 1.532965 1.798165 1.458821 1.443876 2.315896 1.875005 1.652697 2.045689 1.501758 1.700058 2.137933 2.370325 1.899734 1.295279 1.384506 1.208250 1.657309 1.587107 1.341208 1.207818 1.289555 1.335372 1.247363 1.362815 1.514930 1.471202 1.433120 1.503801 1.358786 1.299458 1.667519 1.282734 1.590259 1.678850 1.281318 1.698451 1.768822 1.616316 1.067759 1.888983 1.605670 1.712679 1.976806 1.344663 1.734249 1.503387 1.745769 1.829197 1.567486 1.421886 1.766038 1.636118 1.418046 1.489907 1.975800 1.545493 1.808201 1.881972 1.721933 2.446220 2.179003 1.865862 1.781850 1.791815 2.483116 2.178700 2.008648 2.151246 2.263946 1.906705 1.850716 1.793111 2.396840 2.035944 1.700292 2.092858 2.645857 2.170346 2.130824 1.923662 2.187546 1.971134 2.877276 2.258478 3.432363 2.096944 2.366845 2.148689 2.115338 2.492077 2.631349 2.397034 2.331241 2.493812 2.682592 2.458078 2.843893 2.689727 2.468201 2.558983 2.910714 2.607203 2.921930 2.906938 2.903958 2.880936 2.840551 2.868107 2.858786 2.960499 2.857682 2.870561 2.686627 2.875999 2.696784 2.743530 2.741955 2.777654 2.908958 2.717253 2.802653 2.721727 2.962309 2.730147 2.713925 2.814967 3.009252 3.156673 2.959661 3.236735 3.784713 4.962305 5.332343 5.521577 57.406528 57.405950 57.400475 57.412948 57.401397 57.403451 57.415291 57.400387 57.377876 57.389480 57.401970 57.398869 57.392716 57.386467 80.071769 105.845019 105.844665 105.838455 8.179303540853D+02 PT10479.100S 2018-03-21T18:05:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O 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 -0.160737 -0.251923 -0.251657 -0.125765 -0.046574 -0.615485 -0.538594 -0.531291 -0.375644 0.387350 0.295493 -0.501231 0.154779 -0.572091 -0.504854 0.185451 0.160052 -0.218711 0.237363 0.219672 0.234304 0.235680 0.234368 0.243180 0.209579 0.202809 0.219939 0.231883 0.234376 0.268751 0.262945 0.238190 0.238394 0.00000 -9.99059 -9.97110 -9.97067 -9.94590 -9.93646 -9.93491 -9.92134 -9.92077 -9.91644 -9.91537 -9.90888 -9.90871 -9.90806 -1.02969 -0.95151 -0.94613 -0.86350 -0.79420 -0.73455 -0.73075 -0.69799 -0.69503 -0.64673 -0.63817 -0.58970 -0.57826 -0.56536 -0.56071 -0.51859 -0.48435 -0.47219 -0.46606 -0.45941 -0.44629 -0.43121 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0.94013 0.94946 0.96530 0.98059 0.99134 0.99747 1.00561 1.02559 1.03077 1.06008 1.06764 1.07818 1.09553 1.12404 1.14106 1.15150 1.16876 1.17454 1.20874 1.24338 1.25010 1.27732 1.32628 1.38591 1.39791 1.44287 1.50475 1.59195 1.66362 1.74248 1.75885 22.30743 22.45063 22.46047 22.51746 22.55521 22.56823 22.57958 22.62683 22.64386 22.66314 22.68939 22.70444 22.72517 22.79289 31.54852 41.52586 41.53330 41.54453 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 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 -18.81255 -18.81235 -18.75733 -14.00442 -10.01968 -9.99059 -9.97110 -9.97067 -9.94590 -9.93646 -9.93491 -9.92134 -9.92077 -9.91644 -9.91537 -9.90888 -9.90871 -9.90806 -1.02969 -0.95151 -0.94613 -0.86350 -0.79420 -0.73455 -0.73075 -0.69799 -0.69503 -0.64673 -0.63817 -0.58970 -0.57826 -0.56536 -0.56071 -0.51859 -0.48435 -0.47219 -0.46606 -0.45941 -0.44629 -0.43121 -0.42750 -0.41458 -0.41099 -0.40559 -0.40139 -0.38866 -0.37454 -0.36871 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13256 0.85913 0.97946 0.85891 1.10679 1.28099 0.97453 0.27174 0.40648 0.32380 1.13242 0.85925 0.95403 0.91013 0.96025 1.11059 1.33344 0.19334 0.33901 0.47410 1.13242 0.85925 0.95394 0.91033 0.96577 1.11371 1.32498 0.20004 0.33738 0.46845 1.15943 0.83081 0.83007 0.79300 0.89452 0.89934 1.20696 0.06896 0.04776 0.38192 1.17439 0.81409 0.72897 0.56566 0.87611 0.80060 0.90147 0.02848 -0.00881 0.18293 1.17424 0.81407 0.72198 0.67804 0.86395 0.89958 0.92212 0.08880 0.19471 0.20734 1.17425 0.81408 0.72508 0.65886 0.86441 0.90260 0.92397 0.06843 0.18576 0.20956 1.17429 0.81409 0.72862 0.67511 0.82627 0.89336 0.92864 0.08526 0.17068 0.20799 1.17434 0.81419 0.73124 0.63570 0.81456 0.88882 0.92478 0.00935 0.14233 0.22343 1.17435 0.81387 0.74710 0.44118 0.89826 0.90457 0.78720 -0.08490 -0.21761 0.20815 1.17434 0.81386 0.74780 0.43897 0.89531 0.90766 0.79208 -0.09086 -0.18980 0.21586 1.17424 0.81413 0.72587 0.65358 0.90201 0.87263 0.91711 0.12626 0.12517 0.19088 1.17469 0.81382 0.79318 0.35845 0.84952 0.89345 0.69008 0.06526 0.06321 0.12722 1.17429 0.81406 0.74290 0.56091 0.89589 0.94291 0.80552 0.11395 0.22036 0.25549 1.17428 0.81407 0.74163 0.56335 0.89756 0.94143 0.80855 0.09649 0.21725 0.25651 1.17437 0.81391 0.76962 0.32601 0.80926 0.90099 0.85491 -0.04044 0.00149 0.20699 1.17437 0.81390 0.76930 0.32899 0.79995 0.91252 0.85332 -0.04149 0.00950 0.20815 1.17462 0.81398 0.77702 0.61885 0.83935 0.63582 1.01677 0.06464 0.05352 0.20984 0.51261 0.25479 0.51197 0.27071 0.50938 0.26160 0.50487 0.26941 0.50880 0.25231 0.51481 0.24548 0.50794 0.29555 0.51025 0.29426 0.51592 0.26255 0.50844 0.25462 0.50556 0.26352 0.51164 0.22840 0.51166 0.23094 0.51435 0.25386 0.51478 0.24470 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 O O O 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 -0.194387 -0.266555 -0.266276 -0.112779 -0.063886 -0.564843 -0.526994 -0.504302 -0.358742 0.327833 0.294782 -0.501882 0.171122 -0.526272 -0.511107 0.182883 0.171484 -0.204420 0.232606 0.217322 0.229024 0.225728 0.238889 0.239706 0.196515 0.195491 0.221525 0.236939 0.230922 0.259966 0.257400 0.231795 0.240516 0.00000 1.05357724e+00 5.10342563e-01 4.09308969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6779 1.2972 1.0404 3.1522 -120.1117 -101.1723 -106.8504 -8.1614 -5.2351 -1.7320 -10.7336 8.2058 2.5277 -8.1614 -5.2351 -1.7320 285.7568 2.5452 9.7283 -18.1353 47.0984 54.3997 6.8730 -1.9494 5.7626 8.5723 -7216.8130 -904.6221 -192.1650 -293.0729 -206.7610 17.5028 8.4812 22.1882 -1.3748 -1405.1304 -1154.0703 -196.0464 -27.3026 4.1018 5.2998 0 -821.823442 7.776E-9 2.053E-5 -7.980135,6.1008267,1.8793082,-6.067766,-3.8921426,-1.2876755 C01[X(C14H15N1O3)] 1.0535772 0.5103426 0.409309 @ 0.000053960 0.000036689 0.000041762 -0.000067597 0.000021563 -0.000059269 -0.000058532 -0.000048326 -0.000048499 0.000003907 0.000013519 -0.000017226 0.000001954 0.000014196 0.000013830 -0.000005201 -0.000001896 -0.000002519 0.000001179 0.000013400 0.000002707 -0.000009840 -0.000010126 0.000018207 0.000006552 0.000000524 0.000007994 -0.000020719 0.000032583 -0.000007969 -0.000015687 -0.000032095 0.000001875 0.000020561 0.000001927 -0.000001518 -0.000058259 -0.000012734 -0.000034437 0.000020722 -0.000017623 -0.000003981 0.000027583 0.000001766 -0.000000866 0.000039848 -0.000024802 0.000017821 0.000035539 0.000009078 0.000015734 0.000013532 -0.000004841 0.000044662 -0.000003326 0.000002129 -0.000006564 -0.000008600 0.000001898 -0.000005392 -0.000002149 0.000000517 0.000003088 -0.000004594 -0.000000516 -0.000001777 -0.000001294 0.000000673 -0.000003151 0.000004127 0.000000874 0.000005200 0.000000272 0.000004890 -0.000003806 0.000004184 0.000007632 0.000003411 0.000007944 0.000004965 0.000005542 0.000000299 0.000015306 0.000005389 -0.000002451 0.000004730 0.000004851 -0.000004183 -0.000003883 -0.000004893 0.000004816 -0.000005582 0.000004045 0.000008195 -0.000014762 -0.000002080 0.000007257 -0.000011673 0.000007830 230.15469999999988 AuxInfo=1/0/N:12,9,6,14,15,7,8,18,10,11,5,13,16,17,4,1,2,3/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:33O1OONCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s8s10;s9;s1s7s12;s10;s11;s2s14;s3s15s16;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000280244 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:12,9,6,14,15,7,8,18,10,11,5,13,16,17,4,1,2,3/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:33O1OONCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s8s10;s9;s1s7s12;s10;s11;s2s14;s3s15s16;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11408.inp" -scrdir="/scratch/" chk=000280244-Freq.chk nprocshared=4 mem=3GB #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 000280244 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000075 0.000022 0.023187 0.004818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.419478e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.3584942855 210 492 210 65 65 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 33 33 33 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 0 230.15469999999988 AuxInfo=1/0/N:12,9,6,14,15,7,8,18,10,11,5,13,16,17,4,1,2,3/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:33O1OONCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s8s10;s9;s1s7s12;s10;s11;s2s14;s3s15s16;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.885323 0.000000 10.114071 2.400575 0.000000 4.126584 6.548610 6.286162 0.000000 3.622231 6.309930 6.541969 1.490991 0.000000 4.904709 5.072368 5.721220 2.477480 1.543684 0.000000 2.449528 7.585020 8.013998 2.505642 1.554434 2.523007 0.000000 5.457799 5.718233 5.052137 1.486442 2.473145 2.955051 3.845505 0.000000 3.551246 7.939247 7.465126 1.484686 2.478473 3.823139 2.918269 2.414879 0.000000 6.172541 3.777713 4.203658 2.894328 2.562446 1.519150 3.899056 2.557075 4.330919 0.000000 6.390450 4.201302 3.774562 2.530962 2.888335 2.539907 4.379166 1.520852 3.803897 1.417006 0.000000 2.451874 9.004259 8.785148 2.512644 2.986282 4.354720 2.549271 3.809953 1.546055 5.260041 5.039812 0.000000 1.259276 8.867529 9.016504 2.924383 2.573097 3.897258 1.523607 4.320877 2.506547 5.105553 5.260352 1.522738 0.000000 7.399012 2.528500 3.645245 4.317787 3.864214 2.548456 5.066119 3.869242 5.758416 1.427589 2.470087 6.652437 6.390581 0.000000 7.761740 3.644618 2.526773 3.824814 4.302907 3.858480 5.804647 2.529174 4.943566 2.472532 1.426516 6.294187 6.637150 2.872888 0.000000 8.565058 1.420499 2.325286 5.131816 4.958989 3.809302 6.289654 4.315710 6.519377 2.414155 2.795545 7.598297 7.516315 1.392804 2.448291 0.000000 8.721103 2.324599 1.420088 4.935643 5.133157 4.316493 6.595484 3.796187 6.181800 2.798048 2.411668 7.446541 7.620301 2.448301 1.392454 1.411380 0.000000 10.797426 1.486962 1.487217 7.154821 7.180560 6.102621 8.560106 6.093027 8.458282 4.661692 4.658862 9.664083 9.725870 3.672792 3.671703 2.306386 2.305855 0.000000 3.711015 6.425209 6.602548 2.153882 1.121970 2.185576 2.183432 2.727250 2.793050 2.908450 3.136384 3.445649 2.912787 4.106374 4.431229 5.116092 5.247413 7.278204 0.000000 5.057379 5.169444 6.178078 3.429375 2.174081 1.107241 2.796458 3.909921 4.639598 2.168067 3.385948 5.022128 4.256591 2.718501 4.593092 4.077022 4.832606 6.369272 2.454826 0.000000 5.080383 5.413134 6.148374 2.792953 2.157640 1.109305 2.640989 3.470124 4.118428 2.153889 3.109486 4.413249 4.027002 2.977074 4.365014 4.218027 4.774421 6.444713 3.080145 1.780339 0.000000 3.077722 7.624537 8.141632 2.808979 2.166016 2.649807 1.109656 4.180022 3.373191 4.040514 4.600419 2.853453 2.135870 5.124009 6.003086 6.363158 6.729859 8.611823 3.081064 3.033043 2.285891 0.000000 2.584767 7.758281 8.441342 3.456492 2.195799 2.827260 1.103595 4.654367 3.890884 4.278522 4.986123 3.489045 2.160899 5.253635 6.392231 6.556511 7.035557 8.857316 2.461582 2.649581 3.050342 1.794763 0.000000 6.072889 6.164132 5.171713 2.106829 3.401257 3.849515 4.606956 1.107237 2.686679 3.362037 2.161601 4.078854 4.905645 4.567396 2.722535 4.812248 4.067942 6.328934 3.771320 4.878313 4.146320 4.786323 5.525474 0.000000 5.531286 6.108114 5.288908 2.153057 2.884471 3.588357 4.255757 1.123935 2.584451 3.182072 2.150024 4.078195 4.542574 4.406885 2.872980 4.757478 4.140825 6.416037 2.691891 4.362683 4.310363 4.823432 4.952236 1.785562 0.000000 3.585116 8.151187 7.613110 2.160144 2.783709 4.219368 3.325008 2.707641 1.121590 4.647464 4.076103 2.183790 2.804638 6.040165 5.132971 6.753216 6.373663 8.651035 2.629846 4.883641 4.750493 4.050029 4.094445 3.139535 2.388604 0.000000 4.471037 8.253859 7.497857 2.109387 3.416851 4.584920 3.926965 2.585992 1.105890 4.852140 4.066712 2.180762 3.465265 6.254978 4.989554 6.844602 6.313032 8.601694 3.776288 5.509320 4.781592 4.207295 4.947318 2.380460 2.793104 1.790818 0.000000 2.592869 9.998210 9.653117 3.468440 3.977658 5.409857 3.491640 4.609659 2.198866 6.274539 5.950157 1.102994 2.163088 7.681007 7.135164 8.584703 8.349799 10.604546 4.255435 6.033801 5.512201 3.854812 4.301346 4.777571 4.701416 2.493984 2.550929 0.000000 3.109627 9.080451 8.901068 2.774297 3.382690 4.492561 2.852574 4.099038 2.169078 5.402574 5.226642 1.107484 2.151778 6.749205 6.459351 7.694115 7.570547 9.731573 4.108123 5.245083 4.279559 2.711381 3.862522 4.195444 4.615234 3.091120 2.478634 1.799218 0.000000 7.556088 2.840632 4.496180 4.957139 4.238064 2.771082 5.198697 4.755446 6.395031 2.201120 3.465299 7.103752 6.637146 1.093930 3.966785 2.171845 3.443685 4.216680 4.492757 2.557956 3.062498 5.192423 5.192590 5.510751 5.295252 6.689331 6.997468 8.156596 7.173925 0.000000 8.174745 4.493636 2.835675 4.186407 4.929128 4.741433 6.418795 2.743380 5.056210 3.468849 2.203092 6.506296 7.053330 3.967045 1.094210 3.442833 2.170121 4.212777 5.009274 5.541119 5.229639 6.650181 7.096009 2.587169 2.895612 5.188588 4.891760 7.233784 6.690355 5.060910 0.000000 11.352351 2.123047 2.123172 7.618284 7.734994 6.598416 9.054022 6.605204 8.944903 5.200888 5.198235 10.103790 10.233060 4.219002 4.218411 2.939478 2.939229 1.106613 7.966831 6.932437 6.770964 8.980035 9.406302 6.712964 7.060311 9.251918 9.014889 11.065476 10.056391 4.700631 4.697525 0.000000 11.522651 2.118896 2.118587 7.980288 7.937475 6.895436 9.341048 6.871956 9.242510 5.467787 5.464726 10.486405 10.499508 4.442705 4.440806 3.118859 3.117935 1.100870 7.911049 7.059654 7.333125 9.473198 9.569299 7.154324 7.057095 9.332961 9.411431 11.400491 10.628584 4.900019 4.894520 1.841551 0.000000 C14H15NO3 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 0 230.15469999999988 AuxInfo=1/0/N:12,9,6,14,15,7,8,18,10,11,5,13,16,17,4,1,2,3/CRV:4.3,5.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:33O1OONCCCCCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s4;s6;s8s10;s9;s1s7s12;s10;s11;s2s14;s3s15s16;s2s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4873267 0.1840819 0.1667558 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= 9591 NPrTT= 49251 LenC2= 8468 LenP2D= 28137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.65D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.564527833500 -821.571895810601 -0.007367977100 -821.752799097741 -0.180903287141 -821.757581897711 -0.004782799969 -821.819220185352 -0.061638287641 -821.823013184891 -0.003792999540 -821.823442066296 -0.000428881405 -821.823486063502 -0.000043997205 -821.823491928951 -0.000005865450 -821.823429707652 0.000062221299 -821.823429977056 -0.000000269404 -821.823429965654 0.000000011402 -821.823430150007 -0.000000184353 -821.823430173529 -0.000000023522 -821.823430174120 -0.000000000591 -821.823430174176 -0.000000000055 -821.823430174225 -0.000000000049 -821.823430174 17 8.179304058102e+02 -4.471426536565e+03 1.554314206295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 3.77D+02 1.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.49D+02 3.05D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 7.37D-01 8.03D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 8.20D-04 2.61D-03. 68 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 7.85D-08 2.58D-05. 8 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 4.82D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 2.00D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.089 0.730 151.910 2.578 -0.997 96.086 380.528 7.613 305.690 10.492 -2.462 171.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2162.400S 2018-03-21T18:14:39.000+01:00 -18.81255 -18.81235 -18.75733 -14.00442 -10.01968 -9.99059 -9.97110 -9.97067 -9.94590 -9.93646 -9.93491 -9.92134 -9.92077 -9.91644 -9.91537 -9.90888 -9.90871 -9.90806 -1.02969 -0.95151 -0.94613 -0.86350 -0.79420 -0.73455 -0.73075 -0.69799 -0.69503 -0.64673 -0.63817 -0.58970 -0.57826 -0.56536 -0.56071 -0.51859 -0.48435 -0.47219 -0.46606 -0.45941 -0.44629 -0.43121 -0.42750 -0.41458 -0.41099 -0.40559 -0.40139 -0.38866 -0.37454 -0.36871 -0.36303 -0.35112 -0.34640 -0.34078 -0.34052 -0.32561 -0.32045 -0.31702 -0.30997 -0.30858 -0.29860 -0.29185 -0.26451 -0.22201 -0.19826 -0.18463 -0.18009 -0.06800 -0.04417 -0.02794 0.02508 0.04889 0.06504 0.07298 0.08066 0.08803 0.08933 0.09257 0.10174 0.10672 0.11981 0.12285 0.12951 0.13854 0.14041 0.15266 0.15365 0.15719 0.16506 0.17108 0.17586 0.17864 0.18674 0.19453 0.19523 0.20498 0.21281 0.21552 0.23131 0.23214 0.23468 0.24309 0.25169 0.25740 0.27144 0.27873 0.28164 0.28365 0.29786 0.30029 0.30980 0.31524 0.32724 0.33183 0.34001 0.34440 0.35292 0.35718 0.36173 0.37389 0.37873 0.38498 0.39431 0.40583 0.41013 0.41116 0.42539 0.43130 0.43933 0.44347 0.45717 0.46381 0.46907 0.48055 0.49508 0.50796 0.52014 0.53011 0.54341 0.55650 0.56048 0.58824 0.59753 0.62084 0.62525 0.68478 0.69961 0.70935 0.73063 0.74697 0.75154 0.76935 0.79103 0.80340 0.80888 0.81833 0.83738 0.85122 0.85605 0.85785 0.88663 0.88938 0.93803 0.94013 0.94946 0.96530 0.98059 0.99134 0.99747 1.00561 1.02559 1.03077 1.06008 1.06764 1.07818 1.09553 1.12404 1.14107 1.15150 1.16876 1.17454 1.20874 1.24338 1.25010 1.27732 1.32628 1.38591 1.39791 1.44287 1.50475 1.59195 1.66362 1.74248 1.75885 22.30743 22.45063 22.46047 22.51746 22.55521 22.56823 22.57958 22.62683 22.64386 22.66314 22.68939 22.70444 22.72517 22.79289 31.54853 41.52586 41.53330 41.54454 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 O O O 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 -0.194386 -0.266560 -0.266282 -0.112772 -0.063899 -0.564850 -0.526981 -0.504280 -0.358750 0.327831 0.294781 -0.501873 0.171110 -0.526264 -0.511104 0.182887 0.171484 -0.204416 0.232609 0.217323 0.229025 0.225722 0.238888 0.239701 0.196506 0.195491 0.221524 0.236938 0.230919 0.259965 0.257402 0.231792 0.240516 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 O O O N C C C C C C C C C C C C C C -0.194386 -0.266560 -0.266282 -0.112772 0.168711 -0.118502 -0.062371 -0.068073 0.058265 0.327831 0.294781 -0.034015 0.171110 -0.266299 -0.253702 0.182887 0.171484 0.267893 0.00000 1.04822436e+00 5.15065133e-01 4.17043963e-01 2.41088590e+02 7.30172624e-01 1.51910354e+02 2.57791562e+00 -9.96660972e-01 9.60861193e+01 -12.5454 -3.6358 0.0002 0.0004 0.0007 9.2309 33.2429 62.9497 79.8460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2045 62.9274 79.8415 94.0078 137.6857 149.4008 173.4999 190.1500 255.7013 263.5035 272.4433 293.2066 345.2662 390.4459 414.2083 419.0156 435.2237 482.0272 494.2794 507.5576 540.1336 620.0239 649.1653 677.2669 701.4918 709.8344 725.3026 743.4805 757.2933 780.6918 814.5708 837.5472 845.4977 861.6072 868.8721 918.0524 958.2837 973.4343 976.7273 990.5391 1010.7882 1036.4109 1062.0744 1070.4877 1089.2158 1112.6171 1119.9798 1126.7616 1159.6577 1165.3125 1189.5754 1192.2966 1213.9788 1225.3192 1232.5442 1248.3857 1255.2582 1276.0883 1279.5788 1301.1220 1311.9578 1338.2570 1342.8986 1344.8129 1362.3125 1385.6540 1425.2672 1429.3360 1432.9480 1437.1360 1449.1676 1462.2374 1475.4044 1483.5795 1487.0377 1625.7008 1631.2525 1642.2157 2805.8747 2833.7019 2845.6481 2966.1857 2977.2535 2997.6647 2997.8770 2998.6921 3026.3649 3027.2138 3075.8815 3088.4061 3105.9379 3156.5822 3161.4075 5.3418 4.8547 2.4478 3.8570 3.4651 4.8374 3.8144 2.5247 4.3866 5.3367 2.5245 4.6966 5.7951 2.8995 3.6657 3.1364 3.4454 2.9853 3.1381 3.2384 4.8090 6.0693 5.4883 9.0530 3.5670 4.0231 3.6953 4.7494 4.4682 2.4522 2.9387 5.4278 2.7632 1.4110 1.4782 2.0427 2.2730 4.5960 2.0559 1.8989 3.4514 2.6883 2.4213 1.4914 2.7260 2.3212 3.3240 1.0624 1.9197 1.6804 1.9417 1.4102 1.4121 1.4393 1.4772 1.8205 1.3883 2.9670 1.4637 1.3257 1.4494 1.3696 1.7036 1.5704 1.2861 1.6102 1.1612 3.3222 3.2426 1.1936 1.1711 1.1479 1.7689 1.1049 1.5230 7.9010 9.1015 9.3526 1.0719 1.0796 1.0723 1.0619 1.0629 1.0643 1.0618 1.0825 1.0982 1.0876 1.0969 1.0996 1.1104 1.0927 1.0930 0.0035 0.0113 0.0092 0.0201 0.0387 0.0636 0.0677 0.0538 0.1690 0.2183 0.1104 0.2379 0.4070 0.2604 0.3705 0.3244 0.3845 0.4087 0.4517 0.4915 0.8266 1.3747 1.3627 2.4466 1.0342 1.1943 1.1454 1.5468 1.5098 0.8806 1.1489 2.2433 1.1638 0.6171 0.6575 1.0144 1.2298 2.5659 1.1556 1.0977 2.0776 1.7014 1.6092 1.0070 1.9055 1.6930 2.4566 0.7947 1.5210 1.3445 1.6189 1.1811 1.2261 1.2733 1.3222 1.6717 1.2888 2.8467 1.4120 1.3223 1.4698 1.4452 1.8102 1.6734 1.4062 1.8215 1.3897 3.9989 3.9228 1.4525 1.4490 1.4460 2.2687 1.4329 1.9842 12.3031 14.2694 14.8609 4.9722 5.1076 5.1160 5.5045 5.5511 5.6349 5.6221 5.7353 5.9262 5.8721 6.1146 6.1794 6.3114 6.4146 6.4363 0.4172 4.4229 17.4349 0.1849 1.2970 0.1645 0.8630 4.2672 0.6608 0.8689 8.7023 1.5365 0.2868 3.5696 2.5107 7.4799 5.7499 3.0432 8.2187 0.9411 2.8370 1.1853 0.3251 0.5577 4.5447 0.2319 5.9296 9.8816 0.8439 7.1772 21.2813 24.3448 5.5631 11.3893 30.5590 9.7052 1.4316 133.8307 28.6558 3.8458 5.7011 12.7975 3.0691 7.5044 6.3684 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