Gaussian 09 GINC-KIMIK2024 CBGUSER 000245621 EM64L-G09RevD.01 1-Feb-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 232.15069999999992 0 1 AuxInfo=1/0/N:18,15,16,14,11,9,8,7,10,12,13,17,6,4,5,1,2,3/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s1s4s6;s2s5s6;s11;s10;s10;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4254.inp" -scrdir="/scratch/" chk=000245621.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 000245621 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 18 18 18 12 13 17 12 17 30 13 17 31 7 8 12 13 9 19 20 11 21 22 10 23 24 15 16 25 14 26 27 18 28 29 32 33 34 35 36 37 38 39 40 1.2095 1.2095 1.2109 1.4234 1.4201 1.034 1.4267 1.4185 1.0342 1.5534 1.5472 1.5351 1.5301 1.5308 1.1138 1.1092 1.5329 1.1114 1.1109 1.5449 1.112 1.1065 1.5334 1.5343 1.1189 1.5361 1.1078 1.108 1.5263 1.1082 1.1082 1.0948 1.0955 1.0957 1.0954 1.0955 1.0957 1.0963 1.0962 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 13 13 17 7 7 7 8 8 12 6 6 6 9 9 19 6 6 6 11 11 21 7 7 7 10 10 23 9 9 9 15 15 16 8 8 8 14 14 26 1 1 4 2 2 5 11 11 11 18 18 28 10 10 10 32 32 33 10 10 10 35 35 36 3 3 4 14 14 14 38 38 39 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 30 30 17 31 31 8 12 13 12 13 13 9 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 15 16 25 16 25 25 14 26 27 26 27 27 4 6 6 5 6 6 18 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 4 5 5 38 39 40 39 40 40 126.109 117.4881 116.4028 126.3783 117.2903 116.3231 112.1855 105.348 108.5216 107.2687 107.72 115.893 114.5369 108.3102 109.0037 109.0534 109.7466 105.8209 113.1918 108.8302 108.7259 109.8115 110.0472 105.9695 111.823 110.1889 110.3995 109.2789 109.6256 105.3161 111.5195 109.6744 108.6117 110.4001 108.4072 108.1393 110.8604 110.5567 110.5644 109.3683 109.3066 106.0611 117.5504 124.2611 118.1831 116.9268 125.143 117.9301 111.5043 109.9402 109.9238 109.6771 109.6807 105.9634 111.7654 111.7191 111.189 107.4478 107.2997 107.1696 111.816 111.2245 111.5768 107.2259 107.4276 107.3247 122.1695 122.367 115.4635 111.7633 111.7673 111.1111 107.4121 107.2676 107.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 30 30 12 12 30 30 17 17 31 31 13 13 31 31 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 16 16 16 25 25 25 9 9 9 15 15 15 25 25 25 8 8 8 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 1 4 1 4 1 4 2 5 2 5 2 5 10 23 24 10 23 24 10 23 24 14 26 27 14 26 27 14 26 27 15 16 25 15 16 25 15 16 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 28 29 18 28 29 18 28 29 38 39 40 38 39 40 38 39 40 -179.3693 -0.1756 0.5352 179.7288 179.6826 -0.3478 -0.2227 179.7469 -177.846 2.133 1.0613 -178.9597 179.2714 -0.6981 0.3548 -179.6147 -54.4884 67.4535 -177.8575 -170.8715 -48.9296 65.7594 64.4111 -173.647 -58.958 -175.9823 61.6281 -53.3663 -60.7616 176.8488 61.8544 64.6476 -57.742 -172.7364 60.7293 -118.4056 -58.9654 121.8996 -179.3102 1.5548 -64.2314 115.7914 57.4446 -122.5326 177.5451 -2.432 -172.0289 -50.2811 65.6323 66.4355 -171.8168 -55.9034 -49.0595 72.6882 -171.3984 -178.5743 -57.1116 60.0356 -56.7328 64.7299 -178.1229 59.5467 -178.9905 -61.8433 -68.9761 168.4147 50.4268 168.754 46.1448 -71.8431 53.8043 -68.8049 173.2072 60.4374 -59.9982 -179.6821 -177.3705 62.194 -57.4899 -59.0866 -179.5222 60.7939 61.1589 -178.9959 -59.1868 -62.1122 57.733 177.5421 179.4402 -60.7146 59.0945 -179.795 58.3393 -57.9361 58.0463 -63.8194 179.9052 -57.668 -179.5337 64.1909 60.2337 -60.1881 -179.9811 -177.7485 61.8296 -57.9633 -61.7656 177.8125 58.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10463 LenP2D= 33563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.48D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00204 0.00286 0.00291 0.00313 0.00324 0.00333 0.00407 0.00418 0.00472 0.00927 0.01390 0.01405 0.01410 0.02774 0.03333 0.03468 0.03493 0.03508 0.03571 0.03608 0.03819 0.04102 0.04585 0.04695 0.04747 0.04795 0.04804 0.04826 0.04859 0.04875 0.05369 0.05430 0.05505 0.05519 0.05548 0.05561 0.06235 0.08166 0.08221 0.08351 0.08379 0.08476 0.08946 0.12030 0.12095 0.12220 0.12399 0.12431 0.13670 0.15743 0.15840 0.15958 0.15989 0.15994 0.15999 0.16000 0.16000 0.16009 0.16016 0.16061 0.16325 0.16847 0.16991 0.21577 0.21910 0.21947 0.22203 0.22600 0.22971 0.23669 0.24982 0.25000 0.26150 0.26747 0.28106 0.28224 0.28625 0.28848 0.29059 0.29079 0.29246 0.29565 0.29965 0.31247 0.31707 0.32194 0.32460 0.32546 0.32694 0.32759 0.32791 0.32820 0.32856 0.33043 0.33260 0.34088 0.34099 0.34120 0.34156 0.34169 0.34186 0.34189 0.34244 0.34493 0.38775 0.39279 0.41158 0.42169 0.42410 0.42641 0.79917 0.97565 1.00169 RFO step: Lambda=-8.84767912D-08. 1 2 3 0.00217680 0.00000235 0.00000000 0.00000125 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.37677 2.37831 2.37312 2.66280 2.65680 1.93775 2.66715 2.65613 1.93790 3.01002 2.93968 2.90976 2.90189 2.91789 2.09004 2.09792 2.91895 2.08639 2.09042 2.93788 2.09086 2.09391 2.92555 2.92337 2.10105 2.92180 2.09623 2.09505 2.91679 2.09567 2.09561 2.08832 2.09293 2.08938 2.09238 2.08965 2.08974 2.09066 2.09070 2.08877 2.22286 2.04145 2.01824 2.22256 2.03933 2.01764 1.93617 1.81806 1.87649 1.91686 1.92342 1.99010 2.01742 1.84524 1.89623 1.92429 1.90600 1.86853 1.99568 1.88171 1.87888 1.90433 1.91216 1.88816 1.96691 1.91947 1.91848 1.90092 1.89306 1.86181 1.96112 1.91885 1.88097 1.92894 1.88671 1.88478 1.95478 1.91638 1.92030 1.89838 1.89900 1.87301 2.09175 2.14504 2.04428 2.08542 2.15592 2.04027 1.96775 1.90478 1.90493 1.91255 1.91232 1.85827 1.95965 1.92916 1.93275 1.88344 1.87610 1.87982 1.93172 1.93906 1.94430 1.87986 1.88128 1.88514 2.14461 2.14540 1.99300 1.93745 1.93687 1.94480 1.87955 1.88104 1.88145 3.06484 -0.14452 -0.03614 3.03768 3.14080 -0.02074 -0.04093 3.08071 -2.99216 0.20767 0.05295 -3.03041 3.10831 -0.01333 0.06217 -3.05947 -0.95895 1.17468 -3.10796 -3.02031 -0.88668 1.11386 1.14526 -3.00429 -1.00375 -3.06874 1.09350 -0.93984 -1.06835 3.09389 1.06054 1.13828 -0.98267 -3.01601 1.34811 -1.72347 -0.72648 2.48513 -2.89488 0.31672 -1.41884 1.66194 0.69340 -2.50901 2.85827 -0.34413 -2.96199 -0.83742 1.20740 1.23027 -2.92835 -0.88353 -0.81814 1.30643 -2.93193 -3.13704 -1.02606 1.03166 -1.02859 1.08239 3.14012 1.03556 -3.13664 -1.07891 -1.07951 3.04752 0.99726 3.06864 0.91248 -1.13778 1.04871 -1.10744 3.12548 1.07955 -1.02456 -3.10638 -3.05312 1.12595 -0.95587 -0.99386 -3.09797 1.10340 1.09002 -3.10554 -1.00284 -1.08482 1.00280 3.10550 3.13791 -1.05765 1.04505 3.13596 1.00644 -1.01789 1.01459 -1.11493 -3.13926 -1.02050 3.13316 1.10884 1.04572 -1.04385 -3.14072 -3.11232 1.08129 -1.01558 -1.07944 3.11417 1.01731 -0.00005 -0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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-0.00141 -0.00114 -0.00126 -0.00153 -0.00126 -0.00137 -0.00171 -0.00144 -0.00155 0.00120 0.00123 0.00106 0.00108 0.00120 0.00123 -0.00010 -0.00073 0.00015 -0.00048 0.00022 -0.00041 0.00057 0.00055 0.00047 0.00064 0.00062 0.00055 0.00062 0.00060 0.00052 0.00075 0.00069 0.00073 0.00044 0.00038 0.00041 0.00057 0.00051 0.00054 0.00051 0.00067 0.00071 0.00057 0.00073 0.00078 0.00066 0.00082 0.00087 0.00001 -0.00005 0.00001 -0.00016 -0.00021 -0.00016 -0.00021 -0.00027 -0.00021 0.00009 0.00009 0.00013 0.00013 0.00014 0.00017 0.00012 0.00013 0.00016 0.00023 0.00019 0.00017 0.00029 0.00025 0.00023 0.00025 0.00021 0.00019 -0.00007 -0.00007 -0.00006 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 0.00005 0.00003 -0.00001 -0.00004 0.00001 -0.00001 -0.00009 0.00002 -0.00015 0.00000 -0.00006 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00007 0.00003 -0.00005 -0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00006 -0.00002 -0.00002 -0.00001 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00017 0.00012 0.00003 -0.00010 0.00010 0.00004 0.00004 -0.00024 0.00020 0.00022 -0.00013 -0.00009 -0.00015 0.00001 0.00015 -0.00002 0.00010 -0.00009 -0.00008 -0.00017 0.00019 -0.00008 0.00013 0.00002 0.00009 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00003 -0.00007 0.00005 -0.00004 0.00005 -0.00001 -0.00006 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00004 0.00008 -0.00008 -0.00002 0.00008 0.00000 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00011 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00108 -0.00077 -0.00063 -0.00032 -0.00033 0.00046 -0.00077 0.00002 -0.00049 -0.00013 -0.00001 0.00035 0.00081 0.00002 0.00034 -0.00045 0.00110 0.00098 0.00095 0.00095 0.00083 0.00080 0.00108 0.00097 0.00094 -0.00245 -0.00217 -0.00220 -0.00259 -0.00230 -0.00233 -0.00264 -0.00235 -0.00238 0.00084 0.00051 0.00081 0.00049 0.00088 0.00055 0.00001 -0.00038 0.00010 -0.00028 0.00022 -0.00016 0.00032 0.00036 0.00026 0.00043 0.00048 0.00038 0.00049 0.00053 0.00044 0.00067 0.00062 0.00064 0.00033 0.00029 0.00031 0.00038 0.00034 0.00036 0.00053 0.00061 0.00064 0.00048 0.00057 0.00059 0.00058 0.00066 0.00069 0.00012 0.00011 0.00012 0.00003 0.00001 0.00002 0.00002 0.00000 0.00002 0.00018 0.00019 0.00019 0.00022 0.00022 0.00023 0.00019 0.00020 0.00020 0.00013 0.00009 0.00008 0.00017 0.00014 0.00013 0.00016 0.00012 0.00011 -0.00006 -0.00008 -0.00007 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 2.37674 2.37829 2.37310 2.66285 2.65683 1.93774 2.66711 2.65614 1.93789 3.00993 2.93970 2.90961 2.90190 2.91784 2.09007 2.09793 2.91893 2.08638 2.09040 2.93782 2.09088 2.09386 2.92551 2.92339 2.10107 2.92178 2.09625 2.09499 2.91677 2.09565 2.09560 2.08825 2.09286 2.08933 2.09232 2.08959 2.08969 2.09060 2.09064 2.08872 2.22269 2.04157 2.01827 2.22246 2.03942 2.01768 1.93621 1.81782 1.87669 1.91708 1.92329 1.99001 2.01727 1.84524 1.89638 1.92427 1.90610 1.86844 1.99559 1.88154 1.87907 1.90425 1.91230 1.88818 1.96700 1.91947 1.91847 1.90091 1.89305 1.86174 1.96115 1.91878 1.88102 1.92890 1.88675 1.88477 1.95473 1.91638 1.92033 1.89837 1.89903 1.87301 2.09173 2.14500 2.04436 2.08534 2.15590 2.04034 1.96775 1.90482 1.90492 1.91255 1.91229 1.85826 1.95964 1.92916 1.93268 1.88345 1.87614 1.87984 1.93172 1.93908 1.94434 1.87985 1.88125 1.88511 2.14457 2.14535 1.99311 1.93745 1.93689 1.94481 1.87955 1.88103 1.88142 3.06376 -0.14529 -0.03677 3.03736 3.14048 -0.02028 -0.04171 3.08073 -2.99265 0.20754 0.05294 -3.03006 3.10912 -0.01331 0.06250 -3.05992 -0.95785 1.17566 -3.10701 -3.01936 -0.88585 1.11466 1.14635 -3.00333 -1.00281 -3.07119 1.09133 -0.94204 -1.07094 3.09158 1.05821 1.13564 -0.98502 -3.01839 1.34894 -1.72296 -0.72567 2.48562 -2.89401 0.31728 -1.41884 1.66156 0.69349 -2.50929 2.85850 -0.34429 -2.96167 -0.83706 1.20767 1.23070 -2.92787 -0.88315 -0.81765 1.30697 -2.93149 -3.13638 -1.02544 1.03230 -1.02826 1.08268 3.14043 1.03595 -3.13630 -1.07856 -1.07898 3.04813 0.99790 3.06912 0.91305 -1.13719 1.04929 -1.10678 3.12617 1.07967 -1.02445 -3.10626 -3.05310 1.12596 -0.95585 -0.99384 -3.09797 1.10341 1.09020 -3.10536 -1.00265 -1.08461 1.00303 3.10573 3.13810 -1.05745 1.04525 3.13609 1.00653 -1.01780 1.01476 -1.11480 -3.13913 -1.02034 3.13328 1.10895 1.04566 -1.04393 -3.14079 -3.11233 1.08127 -1.01559 -1.07947 3.11413 1.01727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.009228 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.650857e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 18 18 18 12 13 17 12 17 30 13 17 31 7 8 12 13 9 19 20 11 21 22 10 23 24 15 16 25 14 26 27 18 28 29 32 33 34 35 36 37 38 39 40 1.2577 1.2585 1.2558 1.4091 1.4059 1.0254 1.4114 1.4056 1.0255 1.5928 1.5556 1.5398 1.5356 1.5441 1.106 1.1102 1.5446 1.1041 1.1062 1.5547 1.1064 1.1081 1.5481 1.547 1.1118 1.5462 1.1093 1.1087 1.5435 1.109 1.1089 1.1051 1.1075 1.1057 1.1072 1.1058 1.1058 1.1063 1.1063 1.1053 -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 12 12 17 13 13 17 7 7 7 8 8 12 6 6 6 9 9 19 6 6 6 11 11 21 7 7 7 10 10 23 9 9 9 15 15 16 8 8 8 14 14 26 1 1 4 2 2 5 11 11 11 18 18 28 10 10 10 32 32 33 10 10 10 35 35 36 3 3 4 14 14 14 38 38 39 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 30 30 17 31 31 8 12 13 12 13 13 9 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 15 16 25 16 25 25 14 26 27 26 27 27 4 6 6 5 6 6 18 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 4 5 5 38 39 40 39 40 40 127.3602 116.9663 115.6364 127.3432 116.8448 115.6023 110.9344 104.167 107.515 109.8279 110.2039 114.0243 115.5895 105.7243 108.6457 110.2539 109.2057 107.0589 114.3438 107.8139 107.6519 109.1102 109.559 108.1837 112.6955 109.9777 109.9208 108.9149 108.4641 106.674 112.3636 109.9422 107.7718 110.5199 108.1004 107.9897 112.0009 109.8006 110.0249 108.7689 108.8046 107.3156 119.8485 122.9018 117.1287 119.4858 123.525 116.8987 112.744 109.1359 109.1442 109.5809 109.5679 106.4711 112.2796 110.5326 110.7384 107.9131 107.4928 107.7059 110.6793 111.0998 111.4001 107.7082 107.7896 108.0107 122.8769 122.9224 114.1903 111.008 110.9744 111.4289 107.6902 107.7756 107.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 17 17 30 30 12 12 30 30 17 17 31 31 13 13 31 31 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 16 16 16 25 25 25 9 9 9 15 15 15 25 25 25 8 8 8 26 26 26 27 27 27 11 11 11 28 28 28 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 1 4 1 4 1 4 2 5 2 5 2 5 10 23 24 10 23 24 10 23 24 14 26 27 14 26 27 14 26 27 15 16 25 15 16 25 15 16 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 18 28 29 18 28 29 18 28 29 38 39 40 38 39 40 38 39 175.6026 -8.2805 -2.0707 174.0462 179.9548 -1.1881 -2.3454 176.5117 -171.438 11.8985 3.034 -173.6295 178.0928 -0.7637 3.5619 -175.2946 -54.9435 67.3043 -178.073 -173.051 -50.8031 63.8196 65.6188 -172.1334 -57.5106 -175.8259 62.6529 -53.8491 -61.2122 177.2666 60.7646 65.2184 -56.3028 -172.8048 77.2408 -98.7475 -41.6242 142.3874 -165.8647 18.147 -81.2937 95.2222 39.7286 -143.7555 163.767 -19.7171 -169.7094 -47.9805 69.1792 70.4891 -167.782 -50.6223 -46.8758 74.8531 -167.9872 -179.7394 -58.7888 59.11 -58.9339 62.0166 179.9155 59.3334 -179.716 -61.8172 -61.8513 174.6101 57.1388 175.8199 52.2814 -65.19 60.0868 -63.4518 179.0769 61.8535 -58.703 -177.9827 -174.9312 64.5123 -54.7674 -56.9439 -177.5004 63.2199 62.4533 -177.9346 -57.4587 -62.1558 57.4563 177.9322 179.7891 -60.5988 59.8771 179.6772 57.6645 -58.3206 58.1317 -63.881 -179.8661 -58.4704 179.5169 63.5318 59.9156 -59.8083 -179.9498 -178.323 61.9531 -58.1884 -61.8473 178.4288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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34.0171 63.2712 -31.9078 -1175.8152 -885.3065 -471.2017 26.8874 69.5963 -10.9002 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,16,14,11,9,8,7,10,12,13,17,6,4,5,1,2,3/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s1s4s6;s2s5s6;s11;s10;s10;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.841866 0.000000 4.646250 4.641481 0.000000 2.309024 4.091730 2.338899 0.000000 4.094599 2.307514 2.339086 2.360446 0.000000 2.461051 2.465130 4.234315 2.516981 2.512220 0.000000 3.099476 3.204714 4.934306 3.341097 3.358699 1.592833 0.000000 2.917587 2.921935 5.547507 3.737067 3.745837 1.555612 2.593781 0.000000 4.506609 3.215683 6.100672 4.771745 4.200449 2.654410 1.544082 3.107002 0.000000 5.550690 4.532057 6.935446 5.772141 5.279645 4.024338 2.579450 4.607559 1.554661 0.000000 3.380337 3.440406 5.668015 4.031299 4.083171 2.605152 3.999436 1.544641 4.588868 6.116556 0.000000 1.257734 3.752071 3.659040 1.409096 2.841685 1.539779 2.471555 2.532942 3.904833 5.043923 3.079685 0.000000 3.750601 1.258549 3.661022 2.842374 1.411398 1.535615 2.523389 2.535362 3.131926 4.446754 3.125717 2.579598 0.000000 4.532726 4.569497 7.196670 5.533192 5.575036 3.971540 5.153064 2.562396 5.468567 6.964181 1.546150 4.493239 4.522644 0.000000 5.525762 5.748264 7.654999 6.198064 6.255757 4.645140 3.107951 5.114368 2.577832 1.548137 6.655025 5.350602 5.453242 7.405860 0.000000 6.931531 5.111651 8.140438 7.130550 6.298522 5.179509 3.929477 5.514422 2.539823 1.546982 6.963679 6.386713 5.374797 7.616443 2.543401 0.000000 3.634768 3.631030 1.255799 1.405918 1.405564 2.980496 3.785754 4.304387 4.977752 5.943833 4.538158 2.523189 2.524750 6.082021 6.661569 7.163034 0.000000 5.493071 5.550841 7.744301 6.298600 6.360276 5.177319 6.517699 3.944794 6.921996 8.443304 2.572599 5.474914 5.519953 1.543499 8.921242 9.091136 6.770458 0.000000 2.701630 4.201174 5.510813 3.610106 4.225137 2.171456 1.106003 2.836437 2.188565 2.919661 4.237643 2.550221 3.451287 5.256438 2.863660 4.336742 4.385337 6.648375 0.000000 3.476568 3.519213 4.365733 3.126621 3.107691 2.213665 1.110170 3.541243 2.178181 2.719595 4.806607 2.711743 2.721010 6.090354 3.300354 4.147484 3.374454 7.372475 1.782165 0.000000 3.958919 2.622363 6.165404 4.587690 4.096663 2.165583 2.818733 1.104068 2.742448 4.261247 2.172907 3.475643 2.715748 2.788683 4.955440 4.892395 4.931303 4.225174 3.240069 3.805718 0.000000 2.658563 3.949478 6.190196 4.122830 4.601345 2.165001 2.743466 1.106200 3.304771 4.637592 2.180287 2.746276 3.473538 2.799698 4.805220 5.611654 4.953688 4.239106 2.540877 3.768051 1.790226 0.000000 5.057400 2.450661 5.922248 4.932268 3.816079 2.820937 2.185352 3.288713 1.106433 2.180910 4.586757 4.241474 2.730362 5.493547 3.520832 2.702994 4.847528 6.855761 3.095145 2.615806 2.727328 3.800514 0.000000 4.648788 3.632136 6.885549 5.337370 4.914924 2.982471 2.185831 2.856793 1.108051 2.176214 4.336692 4.254370 3.673244 4.930610 2.806563 2.788140 5.695787 6.443736 2.470026 3.090366 2.315744 2.858438 1.776374 0.000000 5.729912 4.600660 6.420717 5.560837 4.976135 4.214302 2.777138 5.113264 2.169865 1.111829 6.561082 5.093092 4.418520 7.582236 2.168508 2.166041 5.568697 9.002197 3.262939 2.456857 4.877184 5.260507 2.522126 3.080699 0.000000 4.057554 2.895719 5.304499 4.098061 3.621421 2.850793 4.338427 2.185694 4.840944 6.387086 1.109278 3.456799 2.780850 2.173650 7.143078 7.147704 4.260714 2.792797 4.814098 5.006516 2.522448 3.098243 4.588180 4.738176 6.721056 0.000000 2.811012 4.137246 5.337775 3.576475 4.187599 2.856529 4.298712 2.188109 5.187729 6.652978 1.108650 2.729902 3.528058 2.173652 7.049640 7.665684 4.291554 2.795803 4.383867 4.987527 3.093730 2.532026 5.302785 5.031971 7.013671 1.786523 0.000000 5.257185 4.384656 7.687157 6.139425 5.819048 4.241473 5.257921 2.781268 5.255399 6.723810 2.178204 5.080476 4.625771 1.108979 7.278033 7.162186 6.543084 2.181637 5.470287 6.237767 2.549148 3.119246 5.165872 4.620409 7.411069 2.523764 3.088297 0.000000 4.374766 5.284558 7.709847 5.806772 6.186032 4.247887 5.229226 2.786620 5.579336 6.980398 2.178289 4.620961 5.108991 1.108947 7.192185 7.681515 6.563394 2.181446 5.102186 6.225960 3.116767 2.566012 5.810467 4.924900 7.680370 3.088579 2.521707 1.776787 0.000000 2.506585 5.112016 2.534933 1.025413 3.278401 3.441132 4.144331 4.551611 5.639085 6.538508 4.735325 2.085054 3.866073 6.171302 6.800351 7.960460 2.067742 6.826197 4.219050 3.864578 5.480628 4.786429 5.888115 6.185378 6.290844 4.878044 4.089081 6.884999 6.353769 0.000000 5.115648 2.501041 2.535276 3.277759 1.025492 3.435714 4.176767 4.560664 4.791988 5.781412 4.802571 3.865176 2.085875 6.226466 6.903680 6.639748 2.067114 6.911670 5.124078 3.849506 4.753326 5.491192 4.212830 5.548673 5.386599 4.158229 4.987638 6.373470 6.940522 4.107006 0.000000 4.799100 5.826036 7.087466 5.531740 5.953381 4.333619 2.812882 4.962976 2.876156 2.217025 6.455383 4.737337 5.295777 7.319530 1.105093 3.520409 6.135002 8.790030 2.315764 2.873540 5.046132 4.577579 3.891963 3.216661 2.516229 7.000270 6.681135 7.358203 7.061968 6.015886 6.691441 0.000000 5.622393 6.009906 8.290171 6.632692 6.761994 4.840385 3.471230 4.969084 2.825759 2.196843 6.485662 5.599287 5.790684 7.021620 1.107532 2.833075 7.210832 8.558395 3.069525 3.959851 4.745331 4.504861 3.811476 2.600829 3.096819 7.080742 6.930956 6.844104 6.695656 7.243877 7.458918 1.789065 0.000000 6.519046 6.662018 8.414642 7.098994 7.119645 5.689157 4.120449 6.213577 3.537588 2.198051 7.755256 6.348509 6.405588 8.498808 1.105654 2.756754 7.502842 10.018707 3.899353 4.135623 6.019927 5.906518 4.357456 3.806271 2.534342 8.218537 8.146195 8.338941 8.273417 7.655672 7.702534 1.782763 1.787161 0.000000 7.086684 5.407508 8.784827 7.572870 6.831359 5.404644 4.273765 5.427247 2.810841 2.197475 6.847711 6.662285 5.743527 7.284507 2.815310 1.107241 7.722502 8.775745 4.544049 4.736366 4.707709 5.417315 3.061016 2.602972 3.096268 7.119409 7.614073 6.746867 7.269619 8.411306 7.232401 3.852602 2.654138 3.117259 0.000000 7.739655 6.114364 8.835254 7.909950 7.140085 6.126959 4.764603 6.549196 3.512938 2.201721 8.022926 7.233180 6.328475 8.690401 2.783173 1.105794 7.931771 10.176184 5.077690 4.824515 5.974848 6.584890 3.728047 3.806308 2.519603 8.221188 8.683127 8.248914 8.712082 8.685029 7.447911 3.788206 3.182776 2.536377 1.787064 0.000000 7.265514 4.650122 7.948504 7.188692 6.003398 5.238717 4.200508 5.607014 2.780492 2.205551 6.945688 6.558355 5.119093 7.630364 3.515940 1.105843 7.019762 9.032147 4.838258 4.358153 4.887029 5.909171 2.479299 3.143821 2.519390 6.959642 7.718491 7.104016 7.849620 8.084967 6.188992 4.386410 3.851234 3.778180 1.788031 1.789373 0.000000 5.200814 6.040338 7.542892 6.057312 6.464989 5.346731 6.742355 4.274079 7.366050 8.872674 2.839774 5.326232 5.794052 2.197889 9.251952 9.669408 6.646065 1.106331 6.778765 7.529586 4.795689 4.464161 7.386569 6.961303 9.371972 3.159273 2.609769 3.108050 2.546233 6.433502 7.076591 8.991315 8.930693 10.356621 9.413341 10.734582 9.668593 0.000000 5.964940 5.265207 7.517746 6.376998 6.111091 5.340329 6.763694 4.269602 7.121644 8.670370 2.838428 5.730199 5.368902 2.197478 9.318557 9.259335 6.624140 1.106349 7.060573 7.538195 4.445020 4.804650 6.887286 6.747547 9.150415 2.604746 3.161971 2.546645 3.107642 6.959816 6.516475 9.226316 9.042674 10.408692 9.013127 10.359540 9.069673 1.786573 0.000000 6.389241 6.433674 8.846150 7.356234 7.410582 6.109678 7.351965 4.759523 7.629633 9.116898 3.536062 6.462406 6.498794 2.202443 9.539501 9.659665 7.858002 1.105328 7.424477 8.268966 4.910327 4.924703 7.584830 7.030003 9.760894 3.807954 3.810675 2.528771 2.529180 7.873106 7.948243 9.469414 9.070833 10.622152 9.234350 10.739495 9.622622 1.786721 1.787001 0.000000 0.4014803 0.2820415 0.2127043 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= 216 216 216 217 217 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10431 LenP2D= 33313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.54D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 215 216 216 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -842.141761595502 -841.855973186342 0.285788409160 -842.523864986173 -0.667891799832 -842.702282412574 -0.178417426400 -842.716607916588 -0.014325504014 -842.724245987329 -0.007638070741 -842.724470490608 -0.000224503279 -842.724479291099 -0.000008800491 -842.724484031780 -0.000004740681 -842.724555572719 -0.000071540939 -842.724555725006 -0.000000152287 -842.724555759818 -0.000000034813 -842.724555930283 -0.000000170465 -842.724555944519 -0.000000014236 -842.724555944700 -0.000000000181 -842.724555944762 -0.000000000062 -842.724555944822 -0.000000000060 -842.724555945 17 8.393353256732e+02 -4.790467847141e+03 1.695658728908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68664547e-01 -4.97620745e-01 -1.99510782e-03 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004168469 -0.028746962 0.066975978 -0.031835195 -0.034563010 -0.057267735 0.035558268 0.055944790 -0.011783312 -0.005466471 -0.003362694 -0.013917023 0.001001187 -0.001624805 0.015201873 0.002684338 0.002840624 0.002756055 -0.007239418 -0.002292428 0.008010443 -0.005736006 -0.009363319 0.000469950 -0.003152640 0.002700674 -0.009591438 0.000415306 0.000323109 -0.002879497 -0.000879405 -0.002059878 0.000779431 0.012034430 0.035095949 -0.056033009 0.036305706 0.041019202 0.041582746 -0.000460956 -0.000759075 0.000023044 -0.001857175 0.003334255 0.003259875 -0.003130359 0.002702616 -0.001440043 -0.030318044 -0.047930263 0.010804829 0.004190858 -0.005237665 -0.000760160 0.004314624 0.001538656 -0.004234287 -0.000742245 0.000596040 -0.001321373 0.003079210 0.003554083 0.000849031 0.001247087 0.003049976 -0.000702832 -0.001455610 0.000422139 0.004959160 -0.001730043 -0.001214912 0.002323750 0.001542289 -0.004283781 -0.000314792 -0.000275902 -0.000621870 -0.001816912 0.000242999 -0.000719135 0.001311517 -0.000761413 0.000961363 -0.000638430 -0.000379570 0.000938641 0.000871301 -0.004036717 -0.003250378 -0.005868398 -0.000419001 -0.003085258 0.007309779 0.003095432 0.002986677 0.005558450 0.001905101 -0.007472262 -0.001416292 -0.006472027 0.001482366 0.001375873 0.002340664 -0.007371918 0.000920255 -0.006984982 0.001077148 0.001810889 0.001969884 0.002659759 -0.005921878 0.002690691 0.003303136 0.004951135 0.000408079 0.003207397 -0.005729806 0.002475495 -0.005778986 -0.000468146 0.066975978 0.015702658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.740023847666 -842.740042018498 -0.000018170832 -842.740041190759 0.000000827739 -842.740042160595 -0.000000969836 -842.740042171484 -0.000000010889 -842.740042175060 -0.000000003576 -842.740042175620 -0.000000000560 -842.740042175571 0.000000000049 -842.740042175589 -0.000000000018 -842.740042176 9 8.386161230360e+02 -4.759785556983e+03 1.680694071645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.778533 -18.776781 -18.775912 -14.075420 -14.075073 -10.074804 -10.043118 -10.042905 -9.960916 -9.924561 -9.908661 -9.906362 -9.898077 -9.894735 -9.892714 -9.885270 -9.883770 -9.881454 -1.016238 -0.988491 -0.986635 -0.901406 -0.864594 -0.776674 -0.734857 -0.713334 -0.664664 -0.654384 -0.631288 -0.616301 -0.614885 -0.585654 -0.573241 -0.532006 -0.522335 -0.518504 -0.502393 -0.469896 -0.454930 -0.427214 -0.419027 -0.416488 -0.408861 -0.404689 -0.394443 -0.390549 -0.384986 -0.380831 -0.373141 -0.367393 -0.357865 -0.352259 -0.339578 -0.335310 -0.331797 -0.319548 -0.314991 -0.307624 -0.293112 -0.290842 -0.286770 -0.284121 -0.282572 -0.277620 -0.271356 -0.268814 -0.266670 -0.248879 -0.227425 -0.099529 -0.064747 -0.010426 0.037999 0.061482 0.072068 0.076265 0.082889 0.094398 0.099615 0.101847 0.105409 0.110996 0.123832 0.126377 0.127361 0.135051 0.138318 0.141635 0.146873 0.148214 0.150457 0.156989 0.161829 0.164663 0.171727 0.180448 0.183307 0.185544 0.188729 0.194212 0.197444 0.200020 0.210332 0.214552 0.223836 0.231676 0.236882 0.245549 0.248711 0.257005 0.270679 0.273647 0.275847 0.278767 0.283840 0.288072 0.297064 0.306909 0.308041 0.311721 0.319654 0.327542 0.337413 0.344878 0.351974 0.355091 0.369630 0.379821 0.389803 0.399628 0.407685 0.411708 0.419410 0.424928 0.437820 0.442636 0.450582 0.467762 0.469752 0.481887 0.491628 0.495777 0.498567 0.512303 0.516845 0.523799 0.540346 0.561776 0.570618 0.578962 0.614381 0.647351 0.657455 0.666289 0.695524 0.718165 0.742888 0.754306 0.761053 0.786580 0.802424 0.808415 0.826881 0.838508 0.841815 0.854399 0.868937 0.873056 0.886208 0.892362 0.927411 0.940733 0.958512 0.968607 0.980319 1.007852 1.012786 1.040041 1.045231 1.046981 1.059891 1.071308 1.084346 1.097584 1.108006 1.120285 1.122925 1.137001 1.155837 1.169021 1.179706 1.195203 1.203173 1.243342 1.244341 1.266203 1.288933 1.309740 1.341109 1.394499 1.412608 1.482529 1.558143 1.620118 1.725407 1.755065 22.318284 22.412047 22.472772 22.527154 22.533414 22.605276 22.622703 22.633443 22.648646 22.670896 22.674077 22.683471 22.695396 31.432110 31.456682 41.501593 41.540795 41.559304 29.117479 29.116607 29.116709 22.043064 22.043067 15.959066 15.956207 15.955819 15.956237 15.956876 15.959994 15.956765 15.957059 15.957512 15.958715 15.957132 15.956965 15.957619 2.289793 2.548561 2.591445 2.352794 2.214992 1.465488 1.344714 1.377825 1.430232 1.712702 1.654418 1.398243 1.813253 1.425276 1.379543 1.456671 1.408893 1.365510 1.268546 1.582244 1.282908 1.002080 1.114785 1.445642 2.251510 1.283509 1.530367 2.376659 1.560213 1.266020 1.211276 1.181431 1.282701 1.359459 1.026702 1.482703 1.219375 1.199496 1.169186 1.132079 1.259831 1.335931 1.364300 1.229269 1.147630 1.289273 2.027973 2.260539 2.333347 2.250958 2.466872 2.235318 2.236108 2.348877 1.401365 1.445121 1.399159 1.095034 1.098827 1.165117 1.332910 1.105042 1.243272 1.251064 1.308249 1.852854 1.796778 1.090180 1.258135 1.460933 1.318353 1.450937 1.396033 1.320782 1.446680 1.142569 1.563396 1.161312 1.085907 1.183469 1.418723 1.279907 1.041406 1.112931 1.385606 1.451006 1.441688 1.470111 1.723760 1.644966 1.570822 1.679896 1.631714 1.679775 1.259453 1.634140 1.730214 1.884531 1.418627 1.456440 1.650857 1.577158 1.427986 1.584408 1.175849 1.496330 1.607613 1.577107 1.769275 1.956295 2.322072 1.967366 2.207748 2.664215 2.411898 2.383529 2.942620 2.518181 2.075640 2.529765 2.712104 2.492939 2.476231 2.431674 2.216168 2.073777 2.103250 2.124426 2.011250 2.220457 2.113061 1.985190 2.089386 2.257879 2.249237 2.600323 2.375342 2.573972 2.210141 2.593579 2.477602 2.703881 2.694003 2.729138 2.764838 2.719177 2.667332 2.923498 2.752170 2.639672 2.835472 2.785486 3.048849 3.133279 2.858245 3.093408 2.895960 2.940152 2.923576 2.623730 2.807063 2.727183 2.636872 2.964055 2.576620 2.607718 2.759678 2.626503 2.666724 2.663162 2.979819 2.771056 2.649676 2.665700 2.634222 2.721519 2.737110 2.796695 2.941206 2.820304 2.921506 3.359228 3.504592 2.952348 3.611358 4.934588 5.183163 5.274679 57.398055 57.405654 57.398890 57.412992 57.413515 57.410422 57.406253 57.397578 57.394072 57.387702 57.383541 57.383637 57.375675 80.073441 80.076156 105.846461 105.841276 105.840350 8.386161230360D+02 PT3821.100S Thu Feb 1 06:11:37 2018 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.177797 -0.184143 -0.190548 -0.404521 -0.410049 0.156792 -0.501901 -0.507438 -0.414310 -0.013006 -0.355104 0.127854 0.148891 -0.364620 -0.731737 -0.738008 0.149845 -0.711888 0.262874 0.212594 0.250807 0.239268 0.262516 0.205264 0.190192 0.206731 0.210447 0.201710 0.202103 0.358992 0.358067 0.225651 0.210723 0.217833 0.211295 0.216426 0.223316 0.216095 0.216008 0.222777 0.00000 -10.07480 -10.04312 -10.04291 -9.96092 -9.92456 -9.90866 -9.90636 -9.89808 -9.89473 -9.89271 -9.88527 -9.88377 -9.88145 -1.01624 -0.98849 -0.98664 -0.90141 -0.86459 -0.77667 -0.73486 -0.71333 -0.66466 -0.65438 -0.63129 -0.61630 -0.61488 -0.58565 -0.57324 -0.53201 -0.52233 -0.51850 -0.50239 -0.46990 -0.45493 -0.42721 -0.41903 -0.41649 -0.40886 -0.40469 -0.39444 -0.39055 -0.38499 -0.38083 -0.37314 -0.36739 -0.35787 -0.35226 -0.33958 -0.33531 -0.33180 -0.31955 -0.31499 -0.30762 -0.29311 -0.29084 -0.28677 -0.28412 -0.28257 -0.27762 -0.27136 -0.26881 -0.26667 -0.24888 -0.22743 -0.09953 -0.06475 -0.01043 0.03800 0.06148 0.07207 0.07626 0.08289 0.09440 0.09961 0.10185 0.10541 0.11100 0.12383 0.12638 0.12736 0.13505 0.13832 0.14164 0.14687 0.14821 0.15046 0.15699 0.16183 0.16466 0.17173 0.18045 0.18331 0.18554 0.18873 0.19421 0.19744 0.20002 0.21033 0.21455 0.22384 0.23168 0.23688 0.24555 0.24871 0.25700 0.27068 0.27365 0.27585 0.27877 0.28384 0.28807 0.29706 0.30691 0.30804 0.31172 0.31965 0.32754 0.33741 0.34488 0.35197 0.35509 0.36963 0.37982 0.38980 0.39963 0.40769 0.41171 0.41941 0.42493 0.43782 0.44264 0.45058 0.46776 0.46975 0.48189 0.49163 0.49578 0.49857 0.51230 0.51684 0.52380 0.54035 0.56178 0.57062 0.57896 0.61438 0.64735 0.65746 0.66629 0.69552 0.71816 0.74289 0.75431 0.76105 0.78658 0.80242 0.80842 0.82688 0.83851 0.84181 0.85440 0.86894 0.87306 0.88621 0.89236 0.92741 0.94073 0.95851 0.96861 0.98032 1.00785 1.01279 1.04004 1.04523 1.04698 1.05989 1.07131 1.08435 1.09758 1.10801 1.12029 1.12293 1.13700 1.15584 1.16902 1.17971 1.19520 1.20317 1.24334 1.24434 1.26620 1.28893 1.30974 1.34111 1.39450 1.41261 1.48253 1.55814 1.62012 1.72541 1.75506 22.31828 22.41205 22.47277 22.52715 22.53341 22.60528 22.62270 22.63344 22.64865 22.67090 22.67408 22.68347 22.69540 31.43211 31.45668 41.50159 41.54079 41.55930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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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|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 1.13253 0.85913 0.97614 0.86032 1.05949 1.24681 1.06644 0.36866 0.40408 0.23608 1.13253 0.85912 0.97522 0.86596 1.01858 1.24094 1.11303 0.36010 0.39733 0.25390 1.13254 0.85916 0.97824 0.84996 1.05762 1.02465 1.29160 0.37050 0.22350 0.43370 1.15918 0.83104 0.83243 0.71979 1.13070 0.99725 0.99688 0.42795 0.09904 0.17661 1.15918 0.83104 0.83180 0.72461 1.13167 0.99413 0.99815 0.42389 0.08803 0.19473 1.17433 0.81380 0.72228 0.58929 0.87000 0.89478 0.83543 0.02308 0.03570 -0.07913 1.17433 0.81403 0.72266 0.68328 0.80797 0.91648 0.91560 0.02868 0.20278 0.20136 1.17428 0.81416 0.72111 0.68656 0.88697 0.83138 0.94692 0.09370 0.09531 0.20889 1.17428 0.81416 0.72127 0.64969 0.85461 0.89753 0.91007 0.04381 0.16404 0.17083 1.17436 0.81416 0.72331 0.55494 0.84814 0.89804 0.85262 0.03701 0.12670 -0.00182 1.17428 0.81419 0.72134 0.64012 0.86023 0.87898 0.92194 0.08259 0.10548 0.16495 1.17457 0.81385 0.78974 0.28694 0.75535 0.82841 0.88315 0.15952 0.08108 0.09524 1.17457 0.81390 0.78984 0.29592 0.72635 0.82578 0.91414 0.15878 0.05573 0.09715 1.17430 0.81428 0.72365 0.61596 0.86938 0.86390 0.91815 0.06957 0.11873 0.19072 1.17426 0.81434 0.72486 0.69617 0.91606 0.91172 0.87435 0.22580 0.23149 0.14931 1.17427 0.81430 0.72489 0.69898 0.89924 0.90291 0.89771 0.20286 0.20606 0.19635 1.17446 0.81444 0.79621 0.13048 0.78921 0.86752 0.84685 0.15059 0.06966 0.21252 1.17426 0.81436 0.72459 0.68691 0.86721 0.91808 0.91552 0.14208 0.22917 0.22796 0.51167 0.22354 0.51297 0.27626 0.51182 0.24609 0.51003 0.26649 0.51201 0.24114 0.51412 0.27812 0.51646 0.28905 0.51346 0.28361 0.51382 0.27904 0.51381 0.28707 0.51380 0.28626 0.48040 0.15401 0.48042 0.15500 0.51386 0.26065 0.50956 0.28333 0.51087 0.27424 0.50992 0.28264 0.51112 0.27436 0.51122 0.27004 0.51075 0.27678 0.51080 0.27706 0.51124 0.27066 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.209668 -0.216705 -0.221466 -0.370876 -0.377227 0.120444 -0.467173 -0.459265 -0.400310 -0.027468 -0.364095 0.132147 0.147821 -0.358634 -0.718369 -0.717560 0.148057 -0.700129 0.264795 0.210772 0.242096 0.223476 0.246854 0.207765 0.194497 0.202933 0.207139 0.199124 0.199944 0.365592 0.364579 0.225487 0.207107 0.214894 0.207443 0.214528 0.218739 0.212470 0.212145 0.218100 0.00000 -5.40868797e-01 -3.56319420e-01 5.02580208e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3748 -0.9057 0.1277 1.6512 -107.0208 -118.2115 -118.9220 -3.5702 -2.2433 0.5819 7.6973 -3.4934 -4.2039 -3.5702 -2.2433 0.5819 9.3532 -35.6643 -16.0361 -12.8681 9.4528 0.3700 7.1150 37.2683 5.4554 7.7751 -4201.4751 -2846.0924 -1032.7411 26.2386 75.5438 -100.2552 -15.6040 48.4992 -59.0953 -1159.2053 -870.8839 -509.4700 -2.2768 49.9628 33.9640 0 -842.7400422 2.717E-9 1.821E-5 5.7227549,-2.5972555,-3.1254994,-2.6543712,-1.6678122,0.4325987 C01 [X(C13H22N2O3)] -0.5408688 -0.3563194 0.050258 @ 0.000007465 0.000021531 -0.000048033 0.000012872 0.000039439 0.000029088 -0.000045342 -0.000030934 0.000019512 -0.000003410 0.000036456 0.000050556 -0.000008478 0.000003486 -0.000031301 -0.000012220 -0.000000664 0.000005669 0.000031456 0.000008051 -0.000007865 0.000006738 -0.000005891 0.000024173 -0.000011653 0.000007405 0.000022914 0.000013548 -0.000002735 0.000008930 0.000007343 0.000004416 0.000002659 -0.000068029 -0.000047203 0.000050371 0.000015940 -0.000029557 -0.000024694 0.000000659 0.000004864 -0.000018497 0.000001938 -0.000012483 0.000001829 -0.000004127 -0.000008126 -0.000002863 0.000080867 0.000015792 -0.000018141 0.000001190 0.000008462 -0.000005827 -0.000009562 -0.000001561 0.000004972 -0.000013036 -0.000003461 0.000017152 -0.000011635 0.000013416 0.000003763 0.000007406 -0.000017851 -0.000004771 -0.000003862 -0.000007741 -0.000001099 0.000011017 -0.000001489 -0.000007982 -0.000001667 -0.000001842 0.000002927 0.000002608 0.000010942 -0.000013644 -0.000012669 -0.000014680 -0.000019914 0.000004299 0.000000789 -0.000004967 0.000002020 0.000001987 -0.000008158 -0.000005614 0.000000274 -0.000000651 -0.000002635 0.000010659 0.000014296 -0.000000865 -0.000011678 -0.000006475 0.000000075 0.000005362 -0.000003904 0.000006519 -0.000007996 -0.000004271 -0.000001045 0.000007632 -0.000004277 0.000005816 -0.000002757 -0.000005503 -0.000003850 -0.000000640 0.000005035 -0.000003984 -0.000001660 -0.000011091 0.000001356 0.000000711 0.000000539 0.000002554 0.000009275 -0.000010458 232.15069999999992 AuxInfo=1/0/N:18,15,16,14,11,9,8,7,10,12,13,17,6,4,5,1,2,3/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s1s4s6;s2s5s6;s11;s10;s10;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000245621 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,15,16,14,11,9,8,7,10,12,13,17,6,4,5,1,2,3/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s1s4s6;s2s5s6;s11;s10;s10;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5038.inp" -scrdir="/scratch/" chk=000245621-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 000245621 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000063 0.042201 0.017039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.925584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.7353235845 224 520 224 69 69 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 40 40 40 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,16,14,11,9,8,7,10,12,13,17,6,4,5,1,2,3/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s1s4s6;s2s5s6;s11;s10;s10;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.841867 0.000000 4.646250 4.641482 0.000000 2.309024 4.091729 2.338899 0.000000 4.094599 2.307514 2.339087 2.360446 0.000000 2.461051 2.465130 4.234315 2.516981 2.512220 0.000000 3.099476 3.204714 4.934306 3.341097 3.358699 1.592833 0.000000 2.917587 2.921935 5.547507 3.737067 3.745837 1.555612 2.593781 0.000000 4.506610 3.215684 6.100672 4.771745 4.200449 2.654411 1.544082 3.107002 0.000000 5.550691 4.532058 6.935447 5.772142 5.279646 4.024339 2.579451 4.607559 1.554661 0.000000 3.380338 3.440405 5.668016 4.031299 4.083171 2.605152 3.999436 1.544642 4.588869 6.116556 0.000000 1.257734 3.752071 3.659041 1.409096 2.841685 1.539779 2.471555 2.532942 3.904834 5.043924 3.079685 0.000000 3.750601 1.258549 3.661023 2.842374 1.411398 1.535615 2.523389 2.535362 3.131927 4.446755 3.125717 2.579599 0.000000 4.532726 4.569496 7.196670 5.533191 5.575035 3.971539 5.153063 2.562396 5.468567 6.964180 1.546150 4.493238 4.522643 0.000000 5.525762 5.748264 7.654999 6.198064 6.255757 4.645140 3.107951 5.114368 2.577831 1.548136 6.655025 5.350602 5.453242 7.405859 0.000000 6.931531 5.111651 8.140438 7.130550 6.298522 5.179509 3.929477 5.514421 2.539822 1.546981 6.963678 6.386713 5.374797 7.616442 2.543401 0.000000 3.634768 3.631030 1.255800 1.405918 1.405564 2.980496 3.785754 4.304387 4.977752 5.943833 4.538158 2.523189 2.524750 6.082021 6.661568 7.163034 0.000000 5.493070 5.550841 7.744301 6.298600 6.360276 5.177319 6.517698 3.944794 6.921996 8.443304 2.572599 5.474913 5.519952 1.543499 8.921242 9.091136 6.770457 0.000000 2.701630 4.201174 5.510814 3.610107 4.225138 2.171457 1.106003 2.836437 2.188566 2.919661 4.237644 2.550221 3.451288 5.256439 2.863660 4.336741 4.385338 6.648375 0.000000 3.476568 3.519214 4.365734 3.126621 3.107692 2.213665 1.110171 3.541242 2.178180 2.719596 4.806607 2.711744 2.721010 6.090353 3.300353 4.147483 3.374455 7.372475 1.782165 0.000000 3.958920 2.622363 6.165404 4.587690 4.096662 2.165584 2.818733 1.104068 2.742449 4.261247 2.172907 3.475643 2.715748 2.788682 4.955440 4.892395 4.931303 4.225173 3.240070 3.805718 0.000000 2.658563 3.949478 6.190196 4.122830 4.601345 2.165001 2.743465 1.106201 3.304772 4.637592 2.180287 2.746276 3.473538 2.799698 4.805220 5.611654 4.953688 4.239106 2.540878 3.768051 1.790227 0.000000 5.057400 2.450661 5.922249 4.932268 3.816080 2.820937 2.185352 3.288713 1.106433 2.180911 4.586756 4.241474 2.730362 5.493546 3.520832 2.702994 4.847528 6.855760 3.095145 2.615806 2.727328 3.800514 0.000000 4.648789 3.632136 6.885550 5.337370 4.914924 2.982471 2.185831 2.856794 1.108051 2.176214 4.336692 4.254371 3.673245 4.930610 2.806563 2.788139 5.695787 6.443736 2.470026 3.090366 2.315744 2.858439 1.776373 0.000000 5.729913 4.600661 6.420718 5.560837 4.976136 4.214303 2.777139 5.113264 2.169865 1.111830 6.561083 5.093093 4.418521 7.582236 2.168508 2.166041 5.568697 9.002197 3.262939 2.456858 4.877185 5.260508 2.522127 3.080700 0.000000 4.057554 2.895718 5.304500 4.098060 3.621421 2.850792 4.338427 2.185694 4.840944 6.387086 1.109277 3.456799 2.780850 2.173650 7.143078 7.147704 4.260714 2.792797 4.814098 5.006515 2.522448 3.098243 4.588179 4.738176 6.721056 0.000000 2.811012 4.137245 5.337775 3.576475 4.187599 2.856528 4.298711 2.188108 5.187729 6.652978 1.108650 2.729902 3.528057 2.173652 7.049639 7.665683 4.291554 2.795803 4.383868 4.987526 3.093729 2.532025 5.302784 5.031971 7.013671 1.786522 0.000000 5.257185 4.384656 7.687158 6.139425 5.819048 4.241474 5.257921 2.781269 5.255400 6.723810 2.178203 5.080476 4.625771 1.108979 7.278034 7.162186 6.543084 2.181636 5.470288 6.237768 2.549149 3.119246 5.165872 4.620410 7.411070 2.523764 3.088296 0.000000 4.374766 5.284558 7.709848 5.806773 6.186032 4.247888 5.229226 2.786621 5.579337 6.980398 2.178289 4.620961 5.108991 1.108948 7.192185 7.681515 6.563395 2.181446 5.102186 6.225960 3.116767 2.566013 5.810467 4.924901 7.680371 3.088579 2.521707 1.776787 0.000000 2.506585 5.112015 2.534933 1.025412 3.278401 3.441131 4.144331 4.551611 5.639085 6.538508 4.735325 2.085054 3.866073 6.171302 6.800350 7.960459 2.067742 6.826197 4.219050 3.864578 5.480628 4.786429 5.888115 6.185378 6.290844 4.878043 4.089082 6.884999 6.353770 0.000000 5.115648 2.501041 2.535277 3.277758 1.025492 3.435713 4.176767 4.560664 4.791989 5.781413 4.802571 3.865176 2.085875 6.226466 6.903680 6.639748 2.067113 6.911669 5.124078 3.849506 4.753325 5.491192 4.212830 5.548673 5.386599 4.158228 4.987638 6.373470 6.940522 4.107005 0.000000 4.799101 5.826036 7.087466 5.531740 5.953382 4.333619 2.812882 4.962975 2.876155 2.217025 6.455384 4.737337 5.295777 7.319530 1.105092 3.520409 6.135002 8.790030 2.315763 2.873539 5.046133 4.577579 3.891962 3.216661 2.516229 7.000269 6.681134 7.358203 7.061968 6.015886 6.691441 0.000000 5.622393 6.009907 8.290171 6.632692 6.761994 4.840386 3.471230 4.969084 2.825759 2.196842 6.485662 5.599287 5.790684 7.021620 1.107532 2.833075 7.210832 8.558394 3.069525 3.959851 4.745331 4.504861 3.811476 2.600829 3.096819 7.080742 6.930955 6.844104 6.695656 7.243877 7.458918 1.789064 0.000000 6.519046 6.662018 8.414642 7.098994 7.119645 5.689157 4.120448 6.213576 3.537587 2.198050 7.755256 6.348509 6.405588 8.498808 1.105654 2.756754 7.502841 10.018706 3.899352 4.135623 6.019927 5.906518 4.357456 3.806270 2.534341 8.218536 8.146194 8.338942 8.273417 7.655671 7.702533 1.782762 1.787160 0.000000 7.086685 5.407508 8.784828 7.572870 6.831359 5.404644 4.273765 5.427247 2.810841 2.197475 6.847711 6.662285 5.743527 7.284506 2.815311 1.107241 7.722502 8.775745 4.544049 4.736366 4.707709 5.417315 3.061016 2.602971 3.096268 7.119409 7.614072 6.746867 7.269619 8.411306 7.232401 3.852602 2.654138 3.117259 0.000000 7.739655 6.114364 8.835254 7.909949 7.140085 6.126959 4.764602 6.549196 3.512937 2.201720 8.022925 7.233180 6.328475 8.690400 2.783172 1.105794 7.931771 10.176184 5.077689 4.824515 5.974848 6.584889 3.728047 3.806307 2.519602 8.221188 8.683126 8.248914 8.712082 8.685028 7.447910 3.788205 3.182775 2.536377 1.787064 0.000000 7.265514 4.650123 7.948505 7.188693 6.003398 5.238718 4.200508 5.607014 2.780492 2.205551 6.945688 6.558356 5.119094 7.630364 3.515940 1.105843 7.019763 9.032147 4.838258 4.358154 4.887029 5.909171 2.479300 3.143821 2.519390 6.959642 7.718491 7.104017 7.849621 8.084967 6.188993 4.386410 3.851234 3.778180 1.788032 1.789373 0.000000 5.200814 6.040337 7.542892 6.057312 6.464988 5.346730 6.742354 4.274079 7.366050 8.872674 2.839774 5.326232 5.794051 2.197889 9.251952 9.669407 6.646064 1.106330 6.778765 7.529586 4.795689 4.464161 7.386568 6.961303 9.371972 3.159273 2.609769 3.108049 2.546233 6.433502 7.076590 8.991314 8.930693 10.356620 9.413340 10.734581 9.668593 0.000000 5.964940 5.265207 7.517746 6.376998 6.111090 5.340329 6.763694 4.269602 7.121644 8.670370 2.838427 5.730198 5.368901 2.197477 9.318556 9.259334 6.624140 1.106349 7.060573 7.538195 4.445019 4.804650 6.887285 6.747547 9.150415 2.604746 3.161970 2.546644 3.107642 6.959816 6.516475 9.226315 9.042673 10.408691 9.013126 10.359539 9.069673 1.786572 0.000000 6.389241 6.433674 8.846150 7.356235 7.410583 6.109679 7.351965 4.759524 7.629634 9.116899 3.536062 6.462406 6.498794 2.202443 9.539501 9.659665 7.858002 1.105329 7.424478 8.268967 4.910327 4.924703 7.584830 7.030004 9.760894 3.807954 3.810675 2.528771 2.529180 7.873107 7.948243 9.469414 9.070834 10.622152 9.234350 10.739495 9.622623 1.786721 1.787001 0.000000 C13H22N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,15,16,14,11,9,8,7,10,12,13,17,6,4,5,1,2,3/E:(2,3)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:40O1O1O1NNCCCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s9;s8;s1s4s6;s2s5s6;s11;s10;s10;s3s4s5;s14;s7;s7;s8;s8;s9;s9;s10;s11;s11;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4014803 0.2820415 0.2127043 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= 11628 NPrTT= 58414 LenC2= 10431 LenP2D= 33313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.54D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 216 216 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -842.149653811921 -841.698080888208 0.451572923713 -842.516386188569 -0.818305300360 -842.723390067919 -0.207003879351 -842.734768373603 -0.011378305683 -842.739548507063 -0.004780133460 -842.739742893384 -0.000194386321 -842.739770483600 -0.000027590216 -842.739776176357 -0.000005692757 -842.740017368225 -0.000241191868 -842.740017494235 -0.000000126010 -842.740017582785 -0.000000088550 -842.740017789078 -0.000000206292 -842.740017816110 -0.000000027032 -842.740017816524 -0.000000000415 -842.740017816628 -0.000000000104 -842.740017816633 -0.000000000005 -842.740017817 17 8.386162246274e+02 -4.759785525282e+03 1.680693959253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239477. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.47D+02 8.31D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.03D+02 2.17D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.55D-01 7.37D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.31D-04 1.09D-03. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.79D-08 7.55D-06. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.21D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.86D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.486 10.859 176.549 4.371 -1.963 148.618 221.357 30.583 323.513 15.371 -8.080 292.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3184.300S Thu Feb 1 06:25:09 2018 -18.77854 -18.77678 -18.77591 -14.07543 -14.07508 -10.07481 -10.04312 -10.04291 -9.96092 -9.92456 -9.90866 -9.90637 -9.89807 -9.89473 -9.89271 -9.88526 -9.88377 -9.88145 -1.01624 -0.98849 -0.98664 -0.90141 -0.86460 -0.77668 -0.73485 -0.71333 -0.66467 -0.65439 -0.63129 -0.61630 -0.61489 -0.58566 -0.57324 -0.53201 -0.52233 -0.51850 -0.50239 -0.46990 -0.45494 -0.42721 -0.41902 -0.41649 -0.40886 -0.40469 -0.39444 -0.39055 -0.38499 -0.38083 -0.37314 -0.36739 -0.35786 -0.35226 -0.33958 -0.33531 -0.33180 -0.31955 -0.31499 -0.30762 -0.29311 -0.29084 -0.28677 -0.28412 -0.28257 -0.27762 -0.27136 -0.26882 -0.26667 -0.24888 -0.22743 -0.09954 -0.06475 -0.01044 0.03799 0.06147 0.07206 0.07627 0.08290 0.09440 0.09960 0.10185 0.10540 0.11100 0.12383 0.12638 0.12736 0.13504 0.13831 0.14163 0.14686 0.14821 0.15046 0.15699 0.16182 0.16466 0.17172 0.18044 0.18331 0.18554 0.18874 0.19415 0.19745 0.20002 0.21033 0.21455 0.22381 0.23164 0.23688 0.24555 0.24871 0.25701 0.27068 0.27364 0.27585 0.27877 0.28383 0.28807 0.29704 0.30692 0.30803 0.31171 0.31966 0.32754 0.33742 0.34488 0.35197 0.35510 0.36963 0.37982 0.38980 0.39962 0.40768 0.41171 0.41942 0.42493 0.43782 0.44263 0.45058 0.46775 0.46976 0.48188 0.49164 0.49577 0.49857 0.51229 0.51683 0.52384 0.54035 0.56176 0.57062 0.57896 0.61439 0.64737 0.65745 0.66628 0.69553 0.71817 0.74287 0.75430 0.76103 0.78659 0.80242 0.80841 0.82689 0.83852 0.84182 0.85441 0.86893 0.87304 0.88621 0.89236 0.92741 0.94074 0.95851 0.96861 0.98031 1.00785 1.01279 1.04004 1.04523 1.04698 1.05989 1.07130 1.08435 1.09758 1.10800 1.12028 1.12293 1.13700 1.15581 1.16902 1.17971 1.19520 1.20317 1.24334 1.24434 1.26620 1.28893 1.30973 1.34111 1.39449 1.41259 1.48250 1.55814 1.62013 1.72538 1.75507 22.31828 22.41204 22.47277 22.52716 22.53342 22.60527 22.62271 22.63345 22.64865 22.67090 22.67408 22.68347 22.69540 31.43210 31.45668 41.50159 41.54080 41.55931 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 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.209637 -0.216644 -0.221465 -0.370730 -0.377121 0.120477 -0.467032 -0.459341 -0.400262 -0.027497 -0.363873 0.131903 0.147644 -0.358686 -0.718313 -0.717556 0.147963 -0.700051 0.264749 0.210718 0.242138 0.223483 0.246847 0.207739 0.194498 0.202904 0.207128 0.199120 0.199932 0.365596 0.364585 0.225476 0.207082 0.214881 0.207441 0.214523 0.218733 0.212445 0.212117 0.218085 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 N C C C C C C C C C C C C C -0.209637 -0.216644 -0.221465 -0.005135 -0.012536 0.120477 0.008434 0.006280 0.054324 0.167001 0.046160 0.131903 0.147644 0.040367 -0.070874 -0.076859 0.147963 -0.057405 0.00000 -5.32587057e-01 -3.68928559e-01 4.93138925e-02 1.63486354e+02 1.08588556e+01 1.76549119e+02 4.37118523e+00 -1.96270815e+00 1.48618378e+02 -10.3656 -6.7271 -0.0005 0.0004 0.0005 3.3085 20.9561 24.8588 39.6970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6039 24.7979 39.6695 47.8840 55.0438 69.7429 115.0650 126.3574 133.8504 142.7247 158.0692 191.8153 201.4434 212.6625 222.8850 225.5543 231.3926 246.0753 291.9534 356.3318 357.8797 371.6782 376.9143 412.7798 440.3750 465.6245 482.2757 503.6515 597.3021 627.3402 657.8376 685.0504 724.3414 729.0644 750.7942 757.8912 769.1606 780.8393 789.6261 818.1074 881.8711 892.9112 914.2261 924.0224 945.2973 960.0566 966.1960 992.8000 998.4523 1017.8421 1061.9579 1065.8539 1087.2869 1114.5303 1127.7706 1149.7734 1163.8593 1176.7213 1195.7317 1219.8875 1243.2814 1265.3882 1271.2879 1289.4117 1293.9858 1305.2574 1314.3273 1320.3168 1329.2563 1335.5509 1354.9996 1358.2268 1366.0698 1374.7620 1375.5438 1379.4903 1390.2142 1395.9622 1446.8345 1458.5599 1464.3151 1467.8263 1471.5510 1474.1699 1476.8714 1479.5986 1483.8704 1486.1578 1489.7936 1612.9215 1648.8356 1676.7648 2951.6778 2962.5047 2966.2886 2967.8718 2971.0565 2971.8267 2973.4623 2983.8962 3004.8320 3008.3270 3031.0818 3033.2225 3057.4343 3060.4976 3068.8864 3069.1254 3069.8958 3073.8495 3073.9593 3078.3992 3518.2012 3519.9700 2.5124 7.6949 3.1969 3.7084 1.6585 4.1358 4.2592 2.7466 2.7407 4.6012 9.5768 3.8028 2.5743 1.1692 1.4337 2.5738 1.8354 1.1615 2.6021 10.1248 3.1080 5.5097 3.1026 2.7229 2.2687 4.7062 8.7568 3.9747 8.2529 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