Gaussian 09 GINC-KIMIK2098 CBGUSER 000155969 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:14,15,19,18,8,9,17,12,16,13,6,10,11,7,4,3,5,1,2/E:(1,2)(5,6)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:38O1O1NN2NCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s6;s4s7;s5s7;s3s4;s11;s8;s9;s13;s10s16;s13;s16;s6;s8;s8;s9;s9;s12;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18494.inp" -scrdir="/scratch/" chk=000155969.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155969 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 5 5 6 7 12 10 12 11 8 9 20 10 11 14 21 22 15 23 24 17 13 25 16 18 26 27 28 29 30 31 17 19 32 33 34 35 36 37 38 1.2523 1.2523 1.4701 1.3559 1.3527 1.3759 1.3142 1.4251 1.5447 1.5447 1.0831 1.3922 1.3952 1.5237 1.0951 1.0998 1.5238 1.0948 1.0968 1.4051 1.3988 1.0807 1.3968 1.5003 1.0953 1.0946 1.0937 1.0933 1.0929 1.0959 1.4006 1.4957 1.0857 1.096 1.0934 1.096 1.0964 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 10 1 1 2 3 3 3 8 8 9 3 3 10 6 6 6 14 14 21 6 6 6 15 15 23 4 4 7 5 5 7 3 3 4 11 11 16 8 8 8 26 26 27 9 9 9 29 29 30 13 13 17 10 10 16 13 13 13 33 33 34 16 16 16 36 36 37 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 12 12 12 2 11 11 8 9 20 9 20 20 10 11 11 14 21 22 21 22 22 15 23 24 23 24 24 7 17 17 7 13 13 4 25 25 16 18 18 26 27 28 27 28 28 29 30 31 30 31 31 17 19 19 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 126.5549 123.9203 109.5248 105.0431 122.4452 118.7715 118.7832 112.4291 112.4318 106.1951 110.4862 90.0662 123.2943 103.5288 133.146 123.3251 113.1981 112.2393 109.677 107.524 108.5105 105.329 113.1925 111.0483 110.638 109.6307 106.085 105.881 110.8312 130.0062 119.1626 123.7338 119.5191 116.7471 111.0721 124.8805 124.0417 121.2578 119.8864 118.8558 109.698 111.4756 111.9547 107.7327 106.9792 108.8123 112.142 112.3963 109.2864 108.9531 106.8551 106.9279 121.0026 120.7857 118.2117 118.5048 120.0029 121.4923 111.7076 113.5394 111.7084 102.9743 113.3639 102.9813 111.3624 110.9752 110.9769 106.4739 106.4648 110.4051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 12 12 6 6 12 12 6 6 7 7 12 12 10 10 1 1 2 2 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 11 11 3 3 10 10 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 7 7 5 5 7 7 11 11 18 18 11 11 11 16 16 16 13 13 19 19 13 13 13 17 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 12 12 12 12 10 10 12 12 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 8 9 20 8 9 20 10 11 10 11 4 25 4 25 7 17 3 25 7 13 7 13 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 4 17 4 17 5 13 5 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 16 18 16 18 17 19 17 19 33 34 35 33 34 35 10 32 10 32 36 37 38 36 37 38 147.256 -87.2923 50.2956 -32.7249 92.7268 -129.6853 -179.9844 0.0022 -0.0012 179.9854 179.9888 -0.8554 0.0051 179.1609 0.0058 -179.9999 -0.0066 -179.1708 -179.9998 0.0027 -0.0226 179.9799 -176.9568 61.0948 -55.6194 56.5379 -65.4105 177.8754 -69.3664 168.6853 51.9711 -63.0382 173.1475 55.8733 63.4655 -60.3488 -177.623 167.756 43.9418 -73.3324 -0.0028 -179.9978 -179.9912 0.0138 0.0082 -179.9942 179.9927 -0.0097 170.3131 51.0716 -71.0834 -65.1366 175.622 53.4669 48.3209 -70.9206 166.9244 61.9628 -61.195 -179.7402 -173.4497 63.3925 -55.1527 -59.5451 177.297 58.7519 179.991 0.01 -0.0151 -179.996 -179.9948 -0.0014 0.0075 -179.9991 -0.0098 179.9892 179.9967 -0.0042 64.0803 179.9936 -64.0837 -115.9261 -0.0128 115.9098 0.0134 179.994 -179.9856 -0.005 -179.9986 -61.5703 61.5834 0.0005 118.4287 -118.4176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 59109 LenC2= 10591 LenP2D= 34579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.15D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00212 0.00337 0.00369 0.00391 0.00472 0.00845 0.01231 0.01545 0.01601 0.01665 0.02016 0.02024 0.02082 0.02104 0.02260 0.02481 0.02589 0.03086 0.03501 0.03517 0.04247 0.04755 0.04839 0.05019 0.05174 0.05389 0.05484 0.05625 0.05680 0.06270 0.07008 0.07150 0.07225 0.07236 0.08290 0.08819 0.10168 0.12133 0.12723 0.15805 0.15827 0.15913 0.15980 0.15988 0.16003 0.16005 0.16008 0.16011 0.16026 0.16044 0.16045 0.16098 0.16251 0.18782 0.19596 0.22220 0.23309 0.23583 0.23836 0.24171 0.24757 0.24822 0.24957 0.25088 0.25463 0.27350 0.28381 0.29342 0.29930 0.30269 0.32088 0.32928 0.33175 0.33711 0.34029 0.34090 0.34114 0.34156 0.34188 0.34192 0.34216 0.34239 0.34251 0.34283 0.34386 0.34404 0.34492 0.34640 0.34821 0.35310 0.35581 0.35928 0.36364 0.39995 0.41583 0.43272 0.44645 0.45335 0.46321 0.48415 0.49747 0.50984 0.57002 0.61269 0.78978 0.82021 1.10098 RFO step: Lambda=-3.03724583D-08. 1 2 3 0.00106232 0.00000118 0.00000000 0.00000113 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.44266 2.45295 2.83282 2.66389 2.65646 2.66323 2.53008 2.78305 2.93434 2.93957 2.08269 2.71988 2.68930 2.91696 2.09078 2.09244 2.91585 2.09152 2.08649 2.66098 2.69091 2.05307 2.71767 2.87150 2.08747 2.09016 2.08742 2.08820 2.08983 2.08792 2.66375 2.87217 2.06797 2.07999 2.08253 2.09074 2.08376 2.08893 2.09220 2.27213 2.16352 1.84739 1.81837 2.15034 2.07331 2.05946 1.91953 1.94123 1.85835 2.00400 1.86510 1.86749 1.83419 2.38105 2.06613 1.96082 1.93472 1.88844 1.90449 1.91098 1.86161 2.02558 1.87069 1.87694 1.91036 1.92221 1.84942 1.93170 2.23774 2.11328 2.10373 2.06726 2.11174 1.99291 2.12389 2.16629 2.07989 2.12649 2.07643 1.92841 1.94081 1.95166 1.88001 1.87782 1.88227 1.95155 1.95927 1.91737 1.88911 1.87017 1.87251 2.09933 2.10353 2.08032 2.09598 2.07817 2.10902 1.97385 1.92987 1.93231 1.88727 1.85698 1.87962 1.93016 1.95340 1.95261 1.88191 1.87483 1.86720 2.33113 -1.71203 0.31651 -0.78935 1.45068 -2.80397 -3.10496 -0.03258 0.01843 3.09081 3.11205 -0.01523 -0.01277 -3.14005 0.01148 -3.09731 0.00085 3.12773 -2.30485 0.86876 0.84948 -2.26010 -2.97113 1.17613 -0.85944 1.10701 -1.02892 -3.06449 -0.96078 -3.09671 1.15092 -1.19527 2.94753 0.96559 0.99856 -1.14182 -3.12377 3.06500 0.92462 -1.05733 -0.01911 3.09239 -3.10649 0.00500 0.10899 -3.06544 -3.10856 0.00019 3.05522 0.96844 -1.13684 -1.07502 3.12139 1.01611 0.95653 -1.13025 3.04765 1.07562 -1.05152 -3.13347 -3.08818 1.06787 -1.01408 -1.06157 3.09447 1.01252 3.10046 -0.03432 -0.00530 -3.14008 3.10447 -0.00721 -0.00495 -3.11663 0.00470 -3.13283 3.11725 -0.02028 0.42652 2.54584 -1.65560 -2.68522 -0.56590 1.51584 0.00037 3.13503 3.13796 -0.01057 -3.03009 -0.93144 1.16394 0.11552 2.21417 -1.97363 -0.00002 0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00014 0.00006 -0.00002 0.00003 0.00007 0.00011 -0.00004 0.00002 0.00003 -0.00002 0.00004 0.00010 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00006 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00010 -0.00010 -0.00003 0.00005 -0.00007 -0.00005 0.00007 0.00003 0.00003 -0.00006 0.00004 -0.00001 0.00006 0.00006 -0.00007 0.00002 -0.00005 0.00000 -0.00008 0.00000 0.00000 0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00012 0.00015 -0.00003 0.00002 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0.00001 0.00003 0.00003 -0.00004 -0.00035 -0.00029 -0.00038 -0.00022 -0.00017 -0.00025 0.00009 0.00008 -0.00002 -0.00003 -0.00018 -0.00015 -0.00008 -0.00005 -0.00016 0.00001 0.00015 0.00012 0.00007 0.00007 0.00005 0.00005 -0.00046 -0.00035 -0.00040 -0.00058 -0.00047 -0.00052 -0.00042 -0.00031 -0.00036 0.00055 0.00059 0.00058 0.00064 0.00068 0.00068 0.00055 0.00059 0.00058 0.00011 -0.00004 0.00012 -0.00004 0.00005 0.00004 0.00003 0.00003 -0.00022 -0.00020 -0.00019 -0.00038 -0.00036 -0.00034 -0.00029 -0.00027 -0.00025 0.00010 0.00009 0.00008 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00018 -0.00012 0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00008 -0.00003 -0.00008 -0.00156 -0.00150 -0.00161 -0.00155 -0.00149 -0.00160 0.00002 -0.00003 0.00007 0.00002 -0.00034 -0.00032 -0.00039 -0.00039 -0.00037 -0.00044 -0.00004 0.00004 0.00011 0.00002 -0.00005 0.00001 0.00007 0.00013 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00009 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00007 -0.00001 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00006 0.00009 0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00014 -0.00014 0.00001 0.00014 -0.00006 -0.00008 0.00007 -0.00009 0.00001 -0.00005 0.00005 -0.00003 -0.00005 0.00010 -0.00008 0.00005 0.00001 0.00009 -0.00015 0.00004 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00014 0.00016 -0.00002 0.00002 0.00009 -0.00011 -0.00001 0.00027 -0.00026 -0.00004 0.00001 -0.00006 -0.00001 0.00008 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00006 0.00000 0.00002 -0.00014 0.00012 -0.00002 0.00000 0.00002 0.00014 -0.00010 -0.00006 0.00009 0.00010 -0.00017 0.00004 -0.00009 0.00007 0.00004 0.00004 -0.00010 -0.00070 -0.00069 -0.00075 -0.00021 -0.00020 -0.00026 0.00043 0.00054 0.00000 0.00011 -0.00046 -0.00025 -0.00007 0.00014 -0.00010 -0.00006 0.00011 -0.00011 0.00037 0.00032 0.00026 0.00021 -0.00052 -0.00036 -0.00040 -0.00065 -0.00049 -0.00053 -0.00054 -0.00038 -0.00042 0.00025 0.00036 0.00038 0.00031 0.00042 0.00044 0.00030 0.00041 0.00043 0.00006 0.00002 -0.00002 -0.00006 0.00008 0.00013 0.00020 0.00025 -0.00121 -0.00118 -0.00117 -0.00135 -0.00132 -0.00132 -0.00135 -0.00132 -0.00132 -0.00027 -0.00032 -0.00033 -0.00043 -0.00048 -0.00050 -0.00041 -0.00046 -0.00048 -0.00015 -0.00011 -0.00010 -0.00006 -0.00023 -0.00038 -0.00028 -0.00043 0.00011 -0.00003 0.00027 0.00012 -0.00306 -0.00292 -0.00324 -0.00321 -0.00307 -0.00339 0.00008 0.00004 0.00022 0.00017 -0.00136 -0.00134 -0.00148 -0.00150 -0.00148 -0.00162 2.44262 2.45299 2.83293 2.66392 2.65641 2.66323 2.53015 2.78318 2.93433 2.93957 2.08270 2.71985 2.68932 2.91705 2.09078 2.09243 2.91581 2.09153 2.08648 2.66102 2.69083 2.05306 2.71776 2.87145 2.08747 2.09017 2.08742 2.08820 2.08983 2.08794 2.66371 2.87214 2.06797 2.07993 2.08262 2.09077 2.08375 2.08897 2.09219 2.27214 2.16351 1.84738 1.81833 2.15034 2.07346 2.05932 1.91954 1.94137 1.85829 2.00393 1.86517 1.86740 1.83420 2.38100 2.06618 1.96080 1.93467 1.88853 1.90441 1.91103 1.86163 2.02567 1.87055 1.87698 1.91032 1.92223 1.84945 1.93172 2.23775 2.11326 2.10359 2.06742 2.11172 1.99293 2.12397 2.16618 2.07988 2.12676 2.07617 1.92838 1.94082 1.95160 1.88000 1.87790 1.88230 1.95158 1.95931 1.91735 1.88912 1.87012 1.87251 2.09935 2.10339 2.08044 2.09596 2.07817 2.10904 1.97399 1.92977 1.93225 1.88736 1.85708 1.87944 1.93020 1.95331 1.95267 1.88195 1.87487 1.86710 2.33044 -1.71272 0.31575 -0.78955 1.45048 -2.80424 -3.10454 -0.03204 0.01843 3.09093 3.11159 -0.01547 -0.01284 -3.13991 0.01138 -3.09737 0.00096 3.12762 -2.30448 0.86908 0.84974 -2.25989 -2.97165 1.17577 -0.85984 1.10636 -1.02941 -3.06502 -0.96132 -3.09708 1.15049 -1.19502 2.94789 0.96597 0.99888 -1.14140 -3.12332 3.06530 0.92503 -1.05690 -0.01905 3.09241 -3.10652 0.00494 0.10907 -3.06531 -3.10836 0.00044 3.05401 0.96726 -1.13801 -1.07637 3.12007 1.01479 0.95517 -1.13157 3.04634 1.07535 -1.05184 -3.13380 -3.08861 1.06739 -1.01458 -1.06199 3.09401 1.01205 3.10031 -0.03443 -0.00540 -3.14014 3.10424 -0.00759 -0.00523 -3.11706 0.00482 -3.13286 3.11752 -0.02016 0.42346 2.54291 -1.65884 -2.68843 -0.56898 1.51245 0.00045 3.13506 3.13818 -0.01040 -3.03145 -0.93278 1.16246 0.11402 2.21269 -1.97526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.006399 0.001062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.305818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 5 5 6 7 12 10 12 11 8 9 20 10 11 14 21 22 15 23 24 17 13 25 16 18 26 27 28 29 30 31 17 19 32 33 34 35 36 37 38 1.2926 1.298 1.4991 1.4097 1.4057 1.4093 1.3389 1.4727 1.5528 1.5556 1.1021 1.4393 1.4231 1.5436 1.1064 1.1073 1.543 1.1068 1.1041 1.4081 1.424 1.0864 1.4381 1.5195 1.1046 1.1061 1.1046 1.105 1.1059 1.1049 1.4096 1.5199 1.0943 1.1007 1.102 1.1064 1.1027 1.1054 1.1071 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 10 1 1 2 3 3 3 8 8 9 3 3 10 6 6 6 14 14 21 6 6 6 15 15 23 4 4 7 5 5 7 3 3 4 11 11 16 8 8 8 26 26 27 9 9 9 29 29 30 13 13 17 10 10 16 13 13 13 33 33 34 16 16 16 36 36 37 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 12 12 12 2 11 11 8 9 20 9 20 20 10 11 11 14 21 22 21 22 22 15 23 24 23 24 24 7 17 17 7 13 13 4 25 25 16 18 18 26 27 28 27 28 28 29 30 31 30 31 31 17 19 19 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 130.1835 123.9606 105.8475 104.1847 123.2054 118.7921 117.9982 109.9811 111.2242 106.4755 114.821 106.8624 106.9994 105.0914 136.4242 118.3806 112.3469 110.8515 108.1994 109.1191 109.4912 106.6626 116.057 107.1828 107.5409 109.4557 110.1344 105.9641 110.6784 128.2132 121.0819 120.5348 118.4452 120.994 114.1856 121.6897 124.1192 119.169 121.8389 118.9704 110.49 111.2005 111.8222 107.7164 107.591 107.8462 111.8158 112.2581 109.857 108.2382 107.153 107.2867 120.2827 120.5233 119.1936 120.0906 119.0704 120.8378 113.0934 110.5735 110.7132 108.1328 106.3973 107.6941 110.5901 111.9214 111.8761 107.8255 107.4197 106.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 12 12 6 6 12 12 6 6 7 7 12 12 10 10 1 1 2 2 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 11 11 3 3 10 10 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 7 7 5 5 7 7 11 11 18 18 11 11 11 16 16 16 13 13 19 19 13 13 13 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 12 12 12 12 10 10 12 12 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 8 9 20 8 9 20 10 11 10 11 4 25 4 25 7 17 3 25 7 13 7 13 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 4 17 4 17 5 13 5 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 32 16 32 16 18 16 18 17 19 17 19 33 34 35 33 34 35 10 32 10 32 36 37 38 36 37 133.5641 -98.092 18.1345 -45.2263 83.1176 -160.6559 -177.9012 -1.8665 1.0559 177.0906 178.3075 -0.8724 -0.7319 -179.9118 0.6575 -177.463 0.0489 179.206 -132.0584 49.7762 48.6715 -129.494 -170.2331 67.3872 -49.242 63.4267 -58.9529 -175.5822 -55.0485 -177.4282 65.9426 -68.4839 168.8811 55.324 57.2135 -65.4215 -178.9786 175.6117 52.9768 -60.5804 -1.0948 177.181 -177.989 0.2868 6.2448 -175.637 -178.1075 0.0108 175.0511 55.4877 -65.1361 -61.594 178.8426 58.2187 54.805 -64.7584 174.6178 61.6283 -60.2476 -179.5346 -176.9396 61.1844 -58.1025 -60.8237 177.3003 58.0134 177.6431 -1.9665 -0.3037 -179.9132 177.8731 -0.4132 -0.2836 -178.5699 0.2694 -179.4981 178.6053 -1.1622 24.4376 145.8657 -94.859 -153.852 -32.4238 86.8514 0.0213 179.6238 179.7918 -0.6056 -173.6113 -53.3676 66.6891 6.6187 126.8624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 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193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13265 0.85888 0.98340 0.92325 1.22536 1.06419 1.04356 0.30475 0.27068 0.37309 1.13263 0.85883 0.97984 0.93512 0.90719 1.37832 1.06256 0.11895 0.44583 0.38556 1.15912 0.83090 0.83191 0.68696 0.99494 1.01010 1.12337 0.06356 0.04455 0.41597 1.15970 0.83033 0.88270 0.74233 0.92045 1.14482 0.88548 -0.09890 0.26274 0.29172 1.15952 0.83050 0.89442 0.59498 0.97225 1.01227 0.98888 0.06801 0.16849 0.30723 1.17428 0.81398 0.73230 0.57253 0.81587 0.87677 0.91895 -0.01698 0.04066 0.06309 1.17414 0.81379 0.76063 0.25720 0.84926 0.96904 0.85730 -0.02919 0.06202 0.19569 1.17424 0.81416 0.72001 0.63476 0.87343 0.89940 0.90611 0.07369 0.14011 0.21231 1.17426 0.81419 0.72628 0.62060 0.92815 0.89545 0.85460 0.20524 0.12526 0.08153 1.17423 0.81380 0.76262 0.36261 0.94140 0.87140 0.83849 -0.03680 0.09487 0.22088 1.17416 0.81381 0.75302 0.31511 0.93931 0.81529 0.90105 -0.09029 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-93.8195 -133.2533 -111.1786 -0.4490 -0.7344 -0.1892 18.9310 -20.5029 1.5719 -0.4490 -0.7344 -0.1892 46.5683 10.0222 4.5032 9.4717 14.5490 3.2764 3.1009 -8.4840 -0.0528 -2.0611 -4389.8038 -1970.2247 -505.9155 15.7622 -11.2675 29.7688 0.1034 -0.5382 9.2301 -1001.6129 -840.2111 -367.5526 10.7970 -1.8017 -3.4847 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 0 242.1686999999999 AuxInfo=1/0/N:14,15,19,18,8,9,17,12,16,13,6,10,11,7,4,3,5,1,2/E:(1,2)(5,6)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:38O1O1NN2NCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s6;s4s7;s5s7;s3s4;s11;s8;s9;s13;s10s16;s13;s16;s6;s8;s8;s9;s9;s12;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278918 0.000000 4.251205 3.244507 0.000000 5.847315 5.161942 2.304519 0.000000 1.292600 1.298046 3.208654 4.856327 0.000000 4.248349 2.983143 1.499063 3.723820 3.332144 0.000000 3.548093 2.971413 1.409672 2.343147 2.514726 2.638443 0.000000 5.276846 4.391472 2.499830 4.254059 4.593631 1.552787 3.754307 0.000000 5.024036 3.133491 2.520971 4.485808 3.974273 1.555553 3.540276 2.618935 0.000000 4.756182 4.340997 2.261696 1.409319 3.818022 3.741030 1.439300 4.601859 4.575145 0.000000 2.381904 2.376699 2.630431 3.665492 1.472729 3.412051 1.423116 4.634201 4.217986 2.458466 0.000000 5.547810 4.595124 1.405737 1.338863 4.519249 2.564692 2.246231 3.002699 3.341406 2.168753 3.663172 0.000000 2.951543 3.510855 3.859659 4.239069 2.488855 4.810297 2.477901 5.971719 5.582920 2.840889 1.423966 4.628111 0.000000 5.737932 4.883317 3.875575 5.787062 5.256634 2.572246 5.036177 1.543589 3.166580 6.045281 5.667006 4.523656 7.045351 0.000000 6.466212 4.556099 3.187417 4.519347 5.345307 2.628549 4.349655 3.180595 1.543002 5.008902 5.311172 3.375934 6.586586 3.821853 0.000000 4.341932 4.724419 4.228679 3.785828 3.806860 5.475376 2.857954 6.517999 6.270598 2.441338 2.468215 4.570045 1.438130 7.779514 7.015268 0.000000 5.071419 5.049968 3.605992 2.534601 4.315140 5.038147 2.479327 5.935086 5.845116 1.408132 2.843090 3.547188 2.469749 7.342886 6.329561 1.409596 0.000000 2.863608 3.965088 5.192643 5.758342 2.927074 5.916912 3.880124 7.107042 6.602658 4.359721 2.572851 6.093247 1.519531 7.993793 7.750363 2.548354 3.848028 0.000000 5.381987 6.018453 5.742420 5.060623 5.057012 6.992196 4.377766 8.015700 7.759972 3.826230 3.866475 5.991887 2.568766 9.269513 8.480731 1.519888 2.527254 2.946251 0.000000 3.309983 2.296342 2.097368 4.379656 2.573372 1.102113 2.741972 2.149101 2.153333 4.069165 3.045117 3.397892 4.454097 2.733844 3.532212 5.361432 5.201155 5.349533 6.836845 0.000000 6.240512 5.184609 2.824817 4.111262 5.443008 2.204149 4.198939 1.106391 2.883497 4.780325 5.293937 2.821390 6.585295 2.173821 2.864043 6.947196 6.165693 7.836218 8.437132 3.081622 0.000000 5.126940 4.712344 2.639793 4.104915 4.607036 2.170528 3.666376 1.107270 3.545687 4.391746 4.506255 3.050787 5.726519 2.179285 4.161400 6.198648 5.627066 6.864593 7.641239 2.497051 1.775582 0.000000 5.223688 3.377166 3.442681 5.529963 4.348584 2.159154 4.421396 2.878819 1.106784 5.570426 4.901042 4.342637 6.292817 2.842200 2.177951 7.128231 6.816087 7.158243 8.609086 2.397427 3.275239 3.871053 0.000000 4.628813 2.492819 2.701271 4.556537 3.480403 2.161968 3.315433 3.537513 1.104122 4.389761 3.760366 3.643623 5.033643 4.135031 2.184679 5.781318 5.508892 5.953780 7.211585 2.452669 3.874872 4.323680 1.765291 0.000000 6.403658 5.320103 2.181977 2.145858 5.390604 2.831934 3.282861 2.824497 3.423202 3.224003 4.678309 1.086437 5.703105 4.278889 3.067361 5.645512 4.568376 7.154053 7.047342 3.832974 2.254007 3.017857 4.342616 3.972442 0.000000 6.589304 5.931277 4.673454 6.353076 6.200880 3.528184 5.849480 2.190121 4.191049 6.735328 6.538276 5.119839 7.872772 1.104643 4.633529 8.531646 8.026827 8.843898 10.000469 3.727778 2.527953 2.490766 3.887566 5.198020 4.736602 0.000000 5.065680 4.468127 4.136733 6.218692 4.788006 2.805132 5.073167 2.200203 3.488612 6.235653 5.430083 5.039298 6.779520 1.106068 4.483208 7.672766 7.432875 7.552897 9.123427 2.508635 3.103088 2.566133 3.025216 4.268326 5.003320 1.785281 0.000000 6.261294 5.055155 4.296531 6.237489 5.672383 2.889748 5.516791 2.206916 2.899659 6.546307 6.159246 4.918929 7.575248 1.104614 3.367859 8.333931 7.881789 8.510036 9.843755 3.162996 2.526210 3.109960 2.327218 3.904604 4.582090 1.782681 1.786734 0.000000 6.630286 4.802519 2.936425 3.734188 5.432175 2.931954 3.989958 3.566028 2.206631 4.361102 5.103629 2.764444 6.251603 4.537434 1.105027 6.470125 5.644327 7.523587 7.888480 3.920285 3.122189 4.368281 3.110106 2.556647 2.482946 5.294975 5.217080 4.268666 0.000000 7.062511 5.323269 3.637110 4.886401 6.032389 2.928798 4.957690 2.899877 2.212812 5.560520 6.003915 3.645034 7.315664 3.379800 1.105889 7.711185 6.940041 8.520144 9.198264 3.884089 2.320182 3.908977 2.557023 3.118740 3.044974 3.991592 4.242862 2.872923 1.791366 0.000000 7.081302 4.990791 4.158386 5.429629 5.947833 3.564465 5.190144 4.184061 2.181695 5.859109 6.026190 4.381605 7.263218 4.592262 1.104881 7.731407 7.109636 8.336230 9.155689 4.327629 3.891729 5.207674 2.500606 2.509130 4.093425 5.409704 5.191846 3.933042 1.778204 1.780428 0.000000 6.145588 6.117951 4.420917 2.815902 5.409385 5.902817 3.462692 6.680955 6.680548 2.162829 3.937268 4.053580 3.467855 8.148776 6.981732 2.183108 1.094324 4.730012 2.739430 6.172213 6.778368 6.337539 7.697077 6.386655 4.960286 8.765369 8.323910 8.689591 6.182709 7.543476 7.754972 0.000000 2.389843 3.403036 5.323484 6.257595 2.552182 5.801453 4.151930 7.070570 6.325139 4.908252 2.749826 6.393366 2.198296 7.792298 7.575961 3.450522 4.633399 1.100682 3.978714 5.120365 7.865504 6.951663 6.749016 5.605849 7.409391 8.702743 7.266419 8.219377 7.480938 8.382873 8.066670 5.588901 0.000000 3.926389 4.808318 5.961479 6.238597 3.900707 6.797158 4.596287 8.036594 7.378819 4.834997 3.414518 6.734416 2.168030 8.986336 8.429396 2.689518 4.068002 1.102027 2.563421 6.311985 8.697659 7.817359 7.990565 6.648084 7.812650 9.852072 8.590202 9.463595 8.111409 9.257511 8.957322 4.783333 1.783529 0.000000 2.933302 4.566504 5.674053 6.244268 3.384259 6.344394 4.409215 7.372184 7.209197 4.873807 3.135735 6.573524 2.173077 8.197528 8.415784 3.051151 4.333927 1.106373 3.269316 5.691845 8.164403 6.987972 7.705476 6.674181 7.617374 8.963217 7.679517 8.821233 8.231716 9.096965 9.075930 5.162397 1.767231 1.783164 0.000000 6.338533 6.867976 6.141477 5.041608 5.942451 7.501052 4.869755 8.423224 8.289539 4.011520 4.635734 6.143183 3.478707 9.767379 8.853298 2.169043 2.606041 4.034486 1.102676 7.475581 8.728645 8.009044 9.207973 7.806316 7.141051 10.438911 9.720073 10.357050 8.156568 9.521895 9.555363 2.353418 5.066824 3.652019 4.300905 0.000000 5.301044 6.341356 6.275528 5.777014 5.243101 7.431430 4.905563 8.380695 8.320285 4.516024 4.212707 6.632049 2.856885 9.554447 9.165011 2.187804 3.308316 2.837173 1.105416 7.145990 8.897598 7.907045 9.093959 7.809609 7.690167 10.244130 9.308041 10.205546 8.652673 9.840178 9.880506 3.572304 3.922897 2.498453 2.785700 1.784405 0.000000 5.679541 6.157353 6.274832 5.701844 5.320166 7.469088 4.898832 8.628916 8.055146 4.455261 4.266839 6.591762 2.945094 9.843366 8.774270 2.188564 3.228824 3.000644 1.107147 7.292059 9.055007 8.364253 8.886718 7.377118 7.650821 10.647957 9.674232 10.329916 8.185379 9.584994 9.338743 3.445902 3.887412 2.267478 3.531125 1.781186 1.778383 0.000000 0.6083890 0.2706558 0.2140233 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= 222 222 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 59109 LenC2= 10501 LenP2D= 33922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.52D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -857.795747435242 -857.886781824636 -0.091034389394 -855.679209202672 2.207572621965 -858.091629621529 -2.412420418857 -858.119647786653 -0.028018165124 -858.071616534062 0.048031252591 -858.304106786223 -0.232490252161 -858.328661690048 -0.024554903825 -858.331310767748 -0.002649077700 -858.331615829161 -0.000305061413 -858.331621621241 -0.000005792080 -858.331623807030 -0.000002185789 -858.331681420225 -0.000057613195 -858.331681701201 -0.000000280977 -858.331682082029 -0.000000380828 -858.331682124315 -0.000000042285 -858.331682453424 -0.000000329109 -858.331682473234 -0.000000019811 -858.331682473894 -0.000000000660 -858.331682473974 -0.000000000080 -858.331682473972 0.000000000002 -858.331682474 21 8.561436576725e+02 -5.054976470517e+03 1.813243662844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 2818572288 MDV= 2477619848 LenX= 2477619848 LenY= 2477567423 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17256423e-02 2.50946729e-01 -1.30013160e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019289052 -0.049831903 -0.000061830 -0.025115239 -0.031558060 -0.006570597 -0.052993042 -0.038611031 0.002613382 0.015815737 0.043110168 0.000035715 0.014447369 0.010975196 -0.001561732 -0.047796953 0.021975921 0.026874595 -0.011663283 -0.018994206 -0.000526590 -0.011585847 0.029834590 -0.004851361 0.013408542 -0.003754918 0.002596053 0.037335604 0.017093488 -0.001019588 0.012757809 0.010039477 -0.001088538 -0.012734055 0.021912167 -0.001157823 0.012739161 -0.026311464 -0.001108521 -0.001579784 -0.001189416 0.001409714 -0.005689839 0.001402230 -0.004298769 0.007012439 0.025051488 0.000184297 -0.005076198 0.003308848 0.000380499 0.028397356 0.002166202 -0.000900186 0.007051963 0.007205085 -0.000296875 0.007947172 -0.016372167 -0.015736441 -0.006452204 0.008930514 -0.001951688 0.005027522 0.001178370 0.004488082 -0.002100646 -0.004767161 0.004066646 0.005846971 -0.005340149 0.001111251 -0.003701299 -0.001229825 0.000768363 -0.004230617 0.001266318 0.004611755 0.001849097 -0.007595946 0.001237827 -0.002686984 -0.002385973 -0.005634604 0.004348289 0.006288237 -0.000126761 -0.006129740 0.004873672 0.002827068 -0.001847166 -0.001553867 -0.005806872 0.002747452 0.004842863 -0.000132160 -0.006083205 -0.009275917 0.003209882 0.006373753 0.011759569 -0.000058284 -0.006258232 -0.009103343 -0.003066923 -0.000402841 0.005092750 0.000119864 0.005966946 -0.005260706 0.001949760 0.005764942 -0.005171099 -0.002528607 0.052993042 0.014347795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.405423608320 -858.405450203168 -0.000026594848 -858.405449983470 0.000000219698 -858.405450172388 -0.000000188918 -858.405450284639 -0.000000112251 -858.405450316129 -0.000000031490 -858.405450317071 -0.000000000941 -858.405450317119 -0.000000000049 -858.405450317152 -0.000000000032 -858.405450317 9 8.543082312879e+02 -4.959438639891e+03 1.766505592083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 2818572288 MDV= 2477619848 LenX= 2477619848 LenY= 2477567423 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804674 -18.802697 -14.212033 -14.070012 -13.998607 -9.975607 -9.967486 -9.966542 -9.957028 -9.943555 -9.940696 -9.930123 -9.919361 -9.911916 -9.902236 -9.901068 -9.900842 -9.896508 -9.890938 -1.110846 -0.954355 -0.948269 -0.830863 -0.808862 -0.747923 -0.733966 -0.713763 -0.686159 -0.668972 -0.646196 -0.630632 -0.617015 -0.574626 -0.559322 -0.546902 -0.542330 -0.513716 -0.484042 -0.474792 -0.464648 -0.454806 -0.446648 -0.433379 -0.425868 -0.415283 -0.410136 -0.395620 -0.389982 -0.379290 -0.377102 -0.370810 -0.364644 -0.358855 -0.351119 -0.339615 -0.333697 -0.331178 -0.328758 -0.323628 -0.309184 -0.304644 -0.298448 -0.292412 -0.275899 -0.269335 -0.259008 -0.241547 -0.228092 -0.216534 -0.211583 -0.136454 -0.063443 -0.033215 -0.004996 0.053937 0.064277 0.069166 0.078875 0.081180 0.089195 0.097772 0.100215 0.108633 0.112064 0.117670 0.128611 0.130332 0.132525 0.141018 0.141654 0.145906 0.152317 0.158942 0.161039 0.164316 0.168258 0.171136 0.176394 0.179672 0.181124 0.195011 0.202543 0.203492 0.211497 0.225081 0.229052 0.231441 0.232132 0.246495 0.251447 0.253644 0.265184 0.268867 0.275057 0.281120 0.288782 0.293145 0.300263 0.302803 0.306578 0.317283 0.320025 0.336716 0.343344 0.348861 0.354757 0.363223 0.369287 0.378656 0.383988 0.387130 0.394629 0.400670 0.407858 0.421934 0.428898 0.436740 0.441323 0.444275 0.450417 0.455593 0.471641 0.473466 0.482434 0.507787 0.517792 0.522528 0.536488 0.540983 0.565840 0.576193 0.592545 0.607054 0.616576 0.621131 0.632173 0.641754 0.656962 0.677446 0.710687 0.728202 0.747543 0.761502 0.764976 0.778035 0.817628 0.834908 0.848344 0.872335 0.879687 0.882784 0.888611 0.907507 0.919494 0.927988 0.944059 0.973531 0.983252 1.001117 1.028221 1.043823 1.061403 1.065864 1.068633 1.087930 1.098090 1.112609 1.120399 1.121791 1.125512 1.141875 1.158082 1.180854 1.182439 1.196651 1.203608 1.223232 1.237778 1.283406 1.308786 1.330425 1.356287 1.372125 1.382845 1.408938 1.498967 1.537892 1.618999 1.728052 22.294780 22.480701 22.489491 22.566666 22.574895 22.586200 22.619351 22.633002 22.636485 22.648658 22.660809 22.679375 22.699799 22.801042 31.332157 31.504269 31.564002 41.466198 41.535133 29.116686 29.116519 22.047054 22.045136 22.046585 15.953665 15.953113 15.953990 15.959337 15.955427 15.952170 15.955595 15.953497 15.957711 15.955737 15.955432 15.957740 15.957261 15.957372 2.488122 2.743866 1.865757 1.946376 1.634036 1.598309 1.722231 1.581401 1.380206 1.719740 1.500754 1.513411 1.737386 1.350230 1.599592 1.573358 1.682673 1.921277 1.705435 1.633421 1.719356 1.511142 2.099813 1.079830 1.526164 1.129554 1.320738 1.028328 1.348981 1.156247 1.124337 1.023356 1.005550 1.283740 1.233973 1.294015 1.137452 1.333576 1.391472 1.280954 1.176863 1.234194 1.257240 1.228114 1.416593 2.396077 2.358757 2.392681 1.949932 1.324417 1.743062 2.636868 1.694282 1.668548 1.897581 2.763862 1.205824 1.606765 1.500121 1.363262 1.837449 1.397111 1.291611 1.151803 1.122605 1.134917 1.242237 1.145883 1.470613 1.292340 1.174619 1.156710 1.344729 1.173955 1.422160 1.184051 1.353895 1.096885 1.460392 1.630912 1.480733 1.452216 1.842216 1.838801 1.741253 1.571504 1.288834 1.590087 1.390183 1.726344 1.203827 1.475508 1.709026 1.832885 1.454013 1.376564 1.511255 1.649900 1.654555 1.502103 1.602267 1.816798 1.482323 1.788063 2.136706 1.709127 1.784868 1.795699 2.190155 1.872005 1.961808 2.410381 1.988875 2.245019 2.363216 1.780991 2.545754 2.047797 2.160347 2.335848 2.013974 2.351290 2.153989 2.093972 2.083267 2.404520 1.960882 1.936426 2.034267 1.813859 2.196651 3.054601 1.806846 2.585241 2.390654 3.142366 2.128503 2.276898 2.112790 2.260401 2.379573 2.231621 2.308155 2.146427 2.239923 2.250308 2.559088 2.492490 2.591532 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.186657 -0.209104 -0.193526 -0.070135 -0.029294 -0.028563 0.113519 -0.395288 -0.383507 -0.021996 0.227685 -0.237826 0.208868 -0.707045 -0.718041 0.432498 -0.597684 -0.808893 -0.841525 0.231021 0.205380 0.222913 0.211480 0.249803 0.272145 0.223853 0.220162 0.223196 0.238827 0.214235 0.228153 0.261498 0.246897 0.228819 0.257181 0.240974 0.235324 0.234654 0.00000 -1.25949870e-01 2.63092508e-01 9.80123486e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3201 0.6687 0.2491 0.7821 -88.1651 -131.7568 -115.6195 -1.5350 -1.5163 0.9336 23.6820 -19.9097 -3.7723 -1.5350 -1.5163 0.9336 45.2991 12.8339 17.4778 10.1978 10.8172 8.1358 -2.0937 3.1673 3.1471 3.6217 -4566.0047 -1995.5753 -602.2685 25.2178 -90.1308 36.0008 78.9066 -78.2283 58.9205 -1036.4486 -897.3259 -418.4928 25.7321 -41.8120 5.5733 0 -858.4054503 8.577E-9 1.613E-5 17.6070085,-14.8023596,-2.8046489,-1.1412024,-1.1273045,0.6941332 C01 [X(C14H19N3O2)] -0.1259499 0.2630925 0.0980123 @ -0.000016746 0.000004994 -0.000017846 -0.000045459 -0.000001993 -0.000040722 0.000028262 0.000015126 0.000010453 0.000030473 0.000021802 0.000027645 0.000059322 -0.000031631 0.000057414 0.000006444 -0.000010130 -0.000016240 -0.000006421 0.000006100 0.000010039 0.000006195 0.000013402 0.000022376 -0.000000697 0.000020585 0.000010057 -0.000014808 0.000002678 -0.000013732 0.000016057 0.000032615 -0.000014736 -0.000040270 -0.000050738 -0.000016759 -0.000030232 -0.000022715 -0.000017382 -0.000023672 -0.000015057 -0.000001799 -0.000000444 -0.000006982 0.000007499 0.000014677 0.000023348 0.000000014 0.000008010 -0.000013804 0.000011209 -0.000012610 -0.000009630 0.000011011 0.000000230 -0.000000563 -0.000005767 0.000002014 -0.000006234 -0.000010444 0.000001338 -0.000005862 -0.000008574 -0.000003982 0.000001658 0.000000393 -0.000007487 0.000002017 0.000011300 -0.000007426 0.000003532 -0.000001813 0.000008267 0.000010876 0.000003691 0.000010193 -0.000002660 0.000008951 0.000002011 -0.000001902 -0.000005000 0.000001005 0.000007521 0.000000144 -0.000003381 0.000004757 0.000000042 -0.000002067 0.000004332 0.000001886 0.000001095 0.000004677 -0.000001229 0.000000130 -0.000000516 -0.000000567 0.000001650 0.000006524 -0.000008326 0.000009662 0.000006755 -0.000010654 0.000006795 0.000003787 -0.000002673 -0.000000859 -0.000003384 -0.000007333 -0.000000326 -0.000005875 0.000002566 0.000003056 -0.000007409 0.000004905 242.1686999999999 AuxInfo=1/0/N:14,15,19,18,8,9,17,12,16,13,6,10,11,7,4,3,5,1,2/E:(1,2)(5,6)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:38O1O1NN2NCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s6;s4s7;s5s7;s3s4;s11;s8;s9;s13;s10s16;s13;s16;s6;s8;s8;s9;s9;s12;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000155969 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:14,15,19,18,8,9,17,12,16,13,6,10,11,7,4,3,5,1,2/E:(1,2)(5,6)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:38O1O1NN2NCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s6;s4s7;s5s7;s3s4;s11;s8;s9;s13;s10s16;s13;s16;s6;s8;s8;s9;s9;s12;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-723.inp" -scrdir="/scratch/" chk=000155969-Freq.chk nprocshared=8 mem=21GB #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 000155969 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000382 0.000078 0.095755 0.027968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.2193624870 228 532 228 70 70 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 38 38 38 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 0 242.1686999999999 AuxInfo=1/0/N:14,15,19,18,8,9,17,12,16,13,6,10,11,7,4,3,5,1,2/E:(1,2)(5,6)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:38O1O1NN2NCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s6;s4s7;s5s7;s3s4;s11;s8;s9;s13;s10s16;s13;s16;s6;s8;s8;s9;s9;s12;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278918 0.000000 4.251204 3.244506 0.000000 5.847315 5.161942 2.304520 0.000000 1.292600 1.298046 3.208654 4.856327 0.000000 4.248348 2.983144 1.499062 3.723820 3.332144 0.000000 3.548094 2.971412 1.409673 2.343147 2.514726 2.638443 0.000000 5.276846 4.391472 2.499830 4.254060 4.593632 1.552787 3.754307 0.000000 5.024036 3.133491 2.520970 4.485808 3.974273 1.555553 3.540276 2.618936 0.000000 4.756183 4.340997 2.261697 1.409318 3.818023 3.741030 1.439300 4.601859 4.575145 0.000000 2.381904 2.376698 2.630431 3.665492 1.472730 3.412052 1.423116 4.634202 4.217986 2.458466 0.000000 5.547810 4.595124 1.405738 1.338863 4.519250 2.564692 2.246231 3.002700 3.341406 2.168752 3.663172 0.000000 2.951544 3.510854 3.859659 4.239069 2.488855 4.810297 2.477901 5.971720 5.582920 2.840889 1.423966 4.628111 0.000000 5.737931 4.883317 3.875574 5.787063 5.256634 2.572246 5.036177 1.543588 3.166580 6.045280 5.667006 4.523657 7.045351 0.000000 6.466211 4.556099 3.187417 4.519348 5.345307 2.628549 4.349655 3.180595 1.543002 5.008902 5.311172 3.375935 6.586586 3.821853 0.000000 4.341932 4.724418 4.228679 3.785828 3.806859 5.475376 2.857954 6.517999 6.270597 2.441338 2.468214 4.570045 1.438129 7.779513 7.015268 0.000000 5.071419 5.049967 3.605991 2.534601 4.315139 5.038147 2.479327 5.935086 5.845116 1.408132 2.843089 3.547187 2.469749 7.342886 6.329560 1.409596 0.000000 2.863609 3.965088 5.192643 5.758342 2.927075 5.916912 3.880124 7.107042 6.602658 4.359721 2.572851 6.093247 1.519531 7.993793 7.750363 2.548353 3.848027 0.000000 5.381988 6.018453 5.742420 5.060623 5.057012 6.992196 4.377766 8.015701 7.759972 3.826231 3.866475 5.991887 2.568766 9.269513 8.480731 1.519888 2.527254 2.946250 0.000000 3.309983 2.296343 2.097368 4.379656 2.573372 1.102114 2.741973 2.149102 2.153334 4.069166 3.045117 3.397893 4.454097 2.733844 3.532212 5.361432 5.201155 5.349533 6.836846 0.000000 6.240511 5.184610 2.824817 4.111262 5.443008 2.204149 4.198940 1.106391 2.883497 4.780325 5.293937 2.821391 6.585296 2.173821 2.864042 6.947196 6.165693 7.836218 8.437132 3.081622 0.000000 5.126940 4.712345 2.639793 4.104916 4.607036 2.170527 3.666377 1.107270 3.545687 4.391747 4.506256 3.050788 5.726520 2.179285 4.161400 6.198649 5.627066 6.864594 7.641239 2.497051 1.775582 0.000000 5.223688 3.377167 3.442680 5.529964 4.348584 2.159154 4.421396 2.878819 1.106784 5.570426 4.901042 4.342637 6.292817 2.842200 2.177950 7.128230 6.816087 7.158243 8.609086 2.397428 3.275239 3.871053 0.000000 4.628813 2.492819 2.701271 4.556537 3.480403 2.161968 3.315432 3.537514 1.104122 4.389761 3.760365 3.643622 5.033642 4.135031 2.184679 5.781317 5.508891 5.953780 7.211585 2.452669 3.874872 4.323680 1.765291 0.000000 6.403657 5.320103 2.181977 2.145858 5.390604 2.831933 3.282861 2.824497 3.423201 3.224003 4.678308 1.086437 5.703105 4.278889 3.067361 5.645512 4.568376 7.154053 7.047342 3.832974 2.254007 3.017858 4.342615 3.972441 0.000000 6.589304 5.931278 4.673453 6.353077 6.200880 3.528184 5.849481 2.190121 4.191050 6.735328 6.538276 5.119840 7.872772 1.104643 4.633528 8.531646 8.026827 8.843898 10.000469 3.727778 2.527953 2.490765 3.887566 5.198020 4.736602 0.000000 5.065680 4.468128 4.136733 6.218692 4.788006 2.805131 5.073168 2.200202 3.488612 6.235653 5.430084 5.039298 6.779520 1.106067 4.483208 7.672766 7.432874 7.552897 9.123427 2.508635 3.103087 2.566132 3.025216 4.268326 5.003319 1.785281 0.000000 6.261295 5.055156 4.296531 6.237490 5.672383 2.889748 5.516792 2.206916 2.899660 6.546307 6.159247 4.918930 7.575249 1.104614 3.367859 8.333931 7.881789 8.510036 9.843755 3.162996 2.526209 3.109959 2.327219 3.904604 4.582089 1.782681 1.786734 0.000000 6.630285 4.802519 2.936425 3.734189 5.432175 2.931954 3.989958 3.566028 2.206631 4.361101 5.103628 2.764444 6.251603 4.537434 1.105028 6.470124 5.644326 7.523587 7.888480 3.920286 3.122189 4.368282 3.110106 2.556647 2.482946 5.294975 5.217080 4.268666 0.000000 7.062511 5.323269 3.637110 4.886401 6.032390 2.928799 4.957691 2.899877 2.212812 5.560520 6.003915 3.645034 7.315665 3.379800 1.105889 7.711185 6.940040 8.520144 9.198264 3.884090 2.320182 3.908977 2.557023 3.118741 3.044974 3.991592 4.242862 2.872923 1.791367 0.000000 7.081302 4.990792 4.158386 5.429630 5.947833 3.564466 5.190145 4.184062 2.181696 5.859109 6.026190 4.381606 7.263219 4.592263 1.104882 7.731407 7.109636 8.336231 9.155690 4.327630 3.891729 5.207674 2.500606 2.509131 4.093425 5.409705 5.191847 3.933042 1.778204 1.780428 0.000000 6.145588 6.117951 4.420918 2.815902 5.409385 5.902817 3.462691 6.680955 6.680548 2.162829 3.937267 4.053580 3.467855 8.148776 6.981733 2.183108 1.094324 4.730012 2.739430 6.172213 6.778368 6.337539 7.697078 6.386655 4.960286 8.765369 8.323910 8.689591 6.182709 7.543476 7.754972 0.000000 2.389844 3.403035 5.323484 6.257595 2.552182 5.801453 4.151930 7.070571 6.325139 4.908253 2.749826 6.393366 2.198296 7.792298 7.575961 3.450522 4.633399 1.100683 3.978714 5.120365 7.865504 6.951664 6.749016 5.605848 7.409391 8.702743 7.266419 8.219377 7.480938 8.382873 8.066671 5.588901 0.000000 3.926390 4.808317 5.961479 6.238597 3.900707 6.797158 4.596287 8.036594 7.378819 4.834998 3.414518 6.734416 2.168030 8.986336 8.429397 2.689518 4.068003 1.102027 2.563421 6.311985 8.697659 7.817359 7.990565 6.648084 7.812650 9.852072 8.590202 9.463595 8.111408 9.257512 8.957322 4.783333 1.783529 0.000000 2.933302 4.566504 5.674053 6.244268 3.384258 6.344394 4.409215 7.372184 7.209196 4.873808 3.135735 6.573524 2.173077 8.197527 8.415784 3.051151 4.333927 1.106373 3.269317 5.691845 8.164403 6.987972 7.705475 6.674180 7.617373 8.963216 7.679517 8.821233 8.231715 9.096965 9.075930 5.162397 1.767231 1.783164 0.000000 6.338534 6.867976 6.141477 5.041607 5.942451 7.501052 4.869755 8.423225 8.289539 4.011520 4.635734 6.143182 3.478707 9.767379 8.853298 2.169043 2.606042 4.034485 1.102676 7.475582 8.728646 8.009045 9.207973 7.806316 7.141051 10.438911 9.720073 10.357050 8.156567 9.521895 9.555363 2.353417 5.066824 3.652020 4.300906 0.000000 5.301044 6.341355 6.275528 5.777014 5.243101 7.431430 4.905563 8.380696 8.320284 4.516024 4.212706 6.632049 2.856885 9.554446 9.165010 2.187805 3.308317 2.837172 1.105416 7.145990 8.897598 7.907045 9.093959 7.809609 7.690167 10.244130 9.308041 10.205546 8.652672 9.840178 9.880507 3.572303 3.922897 2.498453 2.785700 1.784406 0.000000 5.679542 6.157353 6.274833 5.701844 5.320166 7.469088 4.898832 8.628917 8.055147 4.455262 4.266839 6.591762 2.945095 9.843366 8.774270 2.188564 3.228825 3.000644 1.107146 7.292060 9.055008 8.364253 8.886719 7.377118 7.650821 10.647958 9.674232 10.329917 8.185379 9.584995 9.338744 3.445902 3.887412 2.267478 3.531126 1.781186 1.778383 0.000000 C14H19N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:14,15,19,18,8,9,17,12,16,13,6,10,11,7,4,3,5,1,2/E:(1,2)(5,6)(18,19)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.2,18.1,19.1/rA:38O1O1NN2NCC3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s6;s4s7;s5s7;s3s4;s11;s8;s9;s13;s10s16;s13;s16;s6;s8;s8;s9;s9;s12;s14;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6083890 0.2706558 0.2140233 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= 59109 LenC2= 10501 LenP2D= 33922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.52D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -857.875314899347 -857.942521214344 -0.067206314997 -855.637109230155 2.305411984189 -858.111729631430 -2.474620401275 -858.258618519396 -0.146888887965 -857.925812576940 0.332805942456 -858.354748969633 -0.428936392693 -858.397405037786 -0.042656068153 -858.401670554357 -0.004265516571 -858.405279485659 -0.003608931302 -858.405339940930 -0.000060455272 -858.405350907200 -0.000010966270 -858.405420678142 -0.000069770942 -858.405408718126 0.000011960016 -858.405422269705 -0.000013551579 -858.405422484276 -0.000000214571 -858.405422919376 -0.000000435100 -858.405423026910 -0.000000107534 -858.405423029794 -0.000000002884 -858.405423030078 -0.000000000285 -858.405423030119 -0.000000000040 -858.405423030132 -0.000000000014 -858.405423030 22 8.543082761872e+02 -4.959438707313e+03 1.766505645608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 2818572288 MDV= 2477619468 LenX= 2477619468 LenY= 2477567043 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790252. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 6.04D+02 1.60D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.66D+02 6.14D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.42D+00 1.01D-01. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.25D-04 2.19D-03. 68 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.27D-08 1.79D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.03D-11 2.28D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.87D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.604 1.748 194.904 -5.589 0.282 118.734 449.440 10.049 438.188 -41.448 -4.979 226.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2462S 2017-08-31T15:15:03.000+02:00 -18.80468 -18.80270 -14.21204 -14.07001 -13.99860 -9.97560 -9.96749 -9.96653 -9.95704 -9.94356 -9.94069 -9.93012 -9.91936 -9.91192 -9.90224 -9.90107 -9.90085 -9.89651 -9.89093 -1.11085 -0.95436 -0.94827 -0.83086 -0.80886 -0.74792 -0.73397 -0.71376 -0.68616 -0.66897 -0.64620 -0.63063 -0.61701 -0.57463 -0.55932 -0.54690 -0.54233 -0.51372 -0.48404 -0.47480 -0.46465 -0.45480 -0.44665 -0.43338 -0.42587 -0.41528 -0.41013 -0.39562 -0.38998 -0.37929 -0.37710 -0.37081 -0.36464 -0.35885 -0.35112 -0.33961 -0.33370 -0.33118 -0.32876 -0.32363 -0.30919 -0.30464 -0.29845 -0.29241 -0.27590 -0.26934 -0.25901 -0.24155 -0.22809 -0.21653 -0.21158 -0.13645 -0.06344 -0.03321 -0.00499 0.05394 0.06428 0.06917 0.07887 0.08118 0.08920 0.09777 0.10022 0.10864 0.11206 0.11767 0.12862 0.13033 0.13253 0.14103 0.14166 0.14591 0.15232 0.15895 0.16104 0.16432 0.16826 0.17114 0.17640 0.17968 0.18112 0.19501 0.20254 0.20349 0.21150 0.22508 0.22905 0.23145 0.23214 0.24651 0.25146 0.25366 0.26518 0.26887 0.27506 0.28113 0.28879 0.29315 0.30027 0.30281 0.30658 0.31730 0.32002 0.33673 0.34335 0.34888 0.35476 0.36322 0.36930 0.37866 0.38400 0.38715 0.39465 0.40068 0.40787 0.42196 0.42890 0.43673 0.44134 0.44429 0.45042 0.45560 0.47164 0.47348 0.48243 0.50780 0.51779 0.52255 0.53646 0.54097 0.56582 0.57619 0.59255 0.60705 0.61658 0.62113 0.63217 0.64175 0.65695 0.67743 0.71069 0.72821 0.74757 0.76148 0.76497 0.77803 0.81763 0.83492 0.84835 0.87234 0.87970 0.88278 0.88861 0.90750 0.91949 0.92800 0.94406 0.97354 0.98325 1.00111 1.02821 1.04382 1.06140 1.06587 1.06863 1.08791 1.09809 1.11260 1.12040 1.12179 1.12551 1.14188 1.15809 1.18085 1.18243 1.19665 1.20360 1.22322 1.23778 1.28341 1.30880 1.33045 1.35628 1.37213 1.38286 1.40896 1.49899 1.53790 1.61900 1.72805 22.29478 22.48070 22.48949 22.56667 22.57490 22.58620 22.61935 22.63300 22.63648 22.64866 22.66081 22.67938 22.69980 22.80105 31.33216 31.50427 31.56401 41.46619 41.53513 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.186664 -0.209058 -0.193525 -0.070166 -0.029382 -0.028939 0.113206 -0.395324 -0.383340 -0.021882 0.227728 -0.237601 0.208968 -0.706909 -0.717911 0.432501 -0.597626 -0.808861 -0.841532 0.231191 0.205375 0.222918 0.211461 0.249791 0.272063 0.223823 0.220126 0.223182 0.238764 0.214188 0.228122 0.261467 0.246902 0.228809 0.257173 0.240966 0.235333 0.234665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.186664 -0.209058 -0.193525 -0.070166 -0.029382 0.202252 0.113206 0.032969 0.077911 -0.021882 0.227728 0.034462 0.208968 -0.039779 -0.036837 0.432501 -0.336159 -0.075977 -0.130569 0.00000 -1.28484635e-01 -2.49026005e-01 -1.27196968e-01 2.49604377e+02 1.74766859e+00 1.94903903e+02 -5.58879735e+00 2.82415165e-01 1.18734453e+02 -13.5634 -8.4781 0.0004 0.0007 0.0007 3.5100 26.7901 47.6887 55.1396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7173 47.5722 54.9627 63.4110 77.0972 87.8787 104.4639 129.6150 142.9626 163.4884 194.4813 197.5270 216.4794 226.6876 255.6562 261.0123 279.9748 298.0629 328.5334 342.5573 354.9474 389.3837 402.4911 428.1959 458.3188 489.9126 524.2021 552.1908 615.6327 631.9417 653.7111 674.5052 698.1790 710.7748 761.8442 764.3839 781.9662 798.9617 831.6762 847.7649 861.0775 905.8883 914.4414 948.7074 1002.0392 1003.3692 1018.0497 1024.7931 1028.0473 1049.0653 1053.6065 1056.8372 1079.3692 1110.1015 1137.5362 1160.4001 1184.2117 1189.8902 1213.6223 1227.2456 1247.8578 1279.0988 1289.7818 1306.0873 1312.0856 1329.7913 1347.4326 1351.7728 1382.3857 1386.5186 1391.7750 1398.3317 1400.3435 1409.3538 1418.5304 1448.7221 1449.6393 1465.3719 1465.9790 1471.4622 1478.5993 1479.3792 1481.5603 1483.9234 1487.1639 1492.1316 1492.8593 1555.7620 1629.8375 2975.4502 2979.9667 2983.0923 2989.9231 2993.5181 3005.8792 3036.7349 3052.1845 3056.0346 3069.8160 3076.4603 3076.8836 3081.2282 3081.7060 3085.6715 3089.0848 3111.7530 3158.7339 3246.4361 3.7943 2.2219 2.5216 3.0531 1.8020 2.6531 2.6308 4.1107 2.7178 3.5984 5.1400 1.1019 1.3267 2.0121 2.2760 2.4039 2.6063 3.1963 4.0050 3.7992 2.9551 4.7513 3.5576 3.7455 5.8649 4.4791 5.5676 3.1698 3.6571 4.0309 4.5028 2.2783 8.5667 8.8813 3.1271 2.8823 2.1773 1.7978 1.4279 1.8561 3.7093 1.4531 1.7152 6.5593 2.0464 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