Gaussian 09 GINC-KIMIK2019 CBGUSER 000266551 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.3126999999998 0 1 AuxInfo=1/0/N:22,19,18,16,11,13,21,15,10,9,12,17,20,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:43SSONN2N2N2NCCCCCC3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s3s4s11;s2s10;s4s6;s4s5;s1;s5s14;s2;s16;s7s8s17;s6s7;s18;s9;s10;s11;s11;s12;s13;s13;s15;s16;s16;s18;s18;s19;s19;s19;s21;s22;s22;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16279.inp" -scrdir="/scratch/" chk=000266551.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 000266551 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 32 32 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 16 16 16 17 18 18 18 19 19 19 21 22 22 22 9 16 13 18 10 12 12 14 15 15 17 14 21 20 21 20 42 43 10 11 23 13 24 12 25 26 27 28 29 17 30 19 31 32 20 22 33 34 35 36 37 38 39 40 41 1.8177 1.8291 1.8221 1.8304 1.4641 1.428 1.4877 1.4017 1.4424 1.3335 1.4062 1.3766 1.3607 1.3828 1.3685 1.3694 1.0074 1.0088 1.5436 1.533 1.1167 1.5219 1.1156 1.5363 1.1082 1.1084 1.1168 1.1026 1.107 1.4418 1.0822 1.5132 1.1055 1.1053 1.4255 1.5143 1.1044 1.1043 1.0994 1.0995 1.099 1.1036 1.0992 1.0996 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 13 10 12 12 14 15 14 20 20 20 42 1 1 1 10 10 11 3 3 3 9 9 13 9 9 9 12 12 25 3 3 3 4 4 11 2 2 2 10 10 28 4 4 6 4 4 5 1 1 1 19 19 31 5 5 14 2 2 2 22 22 33 16 16 16 35 35 36 7 7 8 6 6 7 18 18 18 39 39 40 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 16 18 12 14 15 15 17 21 21 42 43 43 10 11 23 11 23 23 9 13 24 13 24 24 12 25 26 25 26 26 4 11 27 11 27 27 10 28 29 28 29 29 6 17 17 5 30 30 19 31 32 31 32 32 14 20 20 22 33 34 33 34 34 35 36 37 36 37 37 8 17 17 7 38 38 39 40 41 40 41 41 102.5583 101.5607 110.8219 130.1326 123.6882 105.5929 105.6091 113.9225 118.38 120.801 120.1456 118.8744 107.5104 111.6247 109.9831 106.1608 111.4228 110.0685 106.1814 107.253 102.2894 113.5859 114.5815 111.8492 104.8086 112.3092 111.3688 109.6821 113.0185 105.7936 108.3424 106.7105 104.3906 113.998 107.7706 115.0163 103.6479 112.252 109.5573 111.5492 112.605 107.2911 130.8009 105.7954 123.3817 112.661 121.0314 126.3077 106.1475 109.9082 109.9276 111.6533 111.7373 107.4791 110.2648 132.0827 117.6513 105.9914 110.0233 110.0918 111.5244 111.5468 107.6785 112.3084 112.2866 110.9218 107.1226 106.9595 106.9203 118.5259 118.8731 122.598 127.7908 116.6176 115.5913 112.1617 112.1023 111.0159 107.1133 107.0797 107.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 16 16 16 9 9 9 18 18 18 13 13 13 12 12 12 10 10 10 14 14 14 15 15 15 12 12 15 15 12 12 14 14 17 17 15 15 21 21 14 14 21 21 20 20 42 42 43 43 1 1 1 11 11 11 23 23 23 1 1 1 10 10 10 23 23 23 3 3 3 9 9 9 24 24 24 9 9 9 25 25 25 26 26 26 4 4 6 6 1 1 1 31 31 31 32 32 32 5 5 14 14 2 2 2 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 16 16 16 13 13 13 18 18 18 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 14 14 21 21 20 20 21 21 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 10 11 23 19 31 32 10 28 29 22 33 34 9 13 24 4 11 27 3 11 27 3 11 27 6 17 6 17 5 30 5 30 4 30 14 20 4 17 7 38 8 17 6 38 7 17 7 17 3 13 24 3 13 24 3 13 24 12 25 26 12 25 26 12 25 26 2 28 29 2 28 29 2 28 29 3 4 27 3 4 27 3 4 27 5 20 5 20 35 36 37 35 36 37 35 36 37 7 8 7 8 39 40 41 39 40 41 39 40 41 157.3296 -86.6287 35.8459 176.9864 -62.122 55.9831 -154.9139 -34.401 84.6871 -177.213 -56.5051 62.0146 14.3458 -107.4151 134.7779 99.9162 -23.2384 -145.4368 -93.1076 25.5247 154.4837 76.8004 -164.5673 -35.6083 -7.7731 173.929 -179.0666 2.6355 -174.7797 5.1866 -2.775 177.1914 1.607 -178.3572 0.1562 179.7474 -178.015 0.0236 -0.2209 179.9751 179.16 -0.2231 0.3296 -179.8647 2.3418 -178.2995 177.4258 -3.2156 119.9908 -122.3853 7.8764 0.4031 118.027 -111.7113 -119.4299 -1.806 128.4557 -130.3559 -11.3413 107.1128 -13.4934 105.5213 -136.0246 107.2185 -133.7669 -15.3128 -36.0677 -157.0555 82.2421 -153.0683 85.9439 -34.7586 75.3187 -45.6691 -166.3716 22.3048 -97.2537 137.5471 -98.464 141.9775 16.7783 143.7586 24.2001 -100.999 -1.8383 178.5043 179.7047 0.0473 -60.4811 60.3222 179.8883 179.7594 -59.4373 60.1288 59.3491 -179.8476 -60.2815 -179.5116 1.1319 0.0554 -179.3012 -60.4092 60.1447 179.8411 179.8605 -59.5855 60.1108 59.4163 179.9703 -60.3334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 14289 LenP2D= 43367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.43D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00105 0.00245 0.00273 0.00293 0.00363 0.00424 0.00541 0.00576 0.00595 0.01077 0.01637 0.01687 0.01740 0.01879 0.01971 0.02084 0.02097 0.02130 0.02983 0.03066 0.03173 0.03688 0.04459 0.04720 0.04788 0.04984 0.05094 0.05175 0.05281 0.05455 0.05636 0.05645 0.05705 0.05736 0.05774 0.05787 0.05803 0.05990 0.06089 0.06654 0.07105 0.07857 0.08494 0.09714 0.11112 0.11179 0.11294 0.12265 0.13631 0.13702 0.13938 0.15127 0.15573 0.15973 0.15999 0.16000 0.16001 0.16014 0.16019 0.16056 0.16108 0.16162 0.17293 0.18809 0.19537 0.20776 0.22165 0.22751 0.23077 0.23270 0.23831 0.23927 0.24388 0.24603 0.24738 0.25002 0.25040 0.25133 0.25601 0.26273 0.27103 0.28520 0.29110 0.30708 0.30910 0.31328 0.31952 0.32048 0.32770 0.32801 0.33030 0.33100 0.33116 0.33160 0.33219 0.33358 0.33375 0.33691 0.33739 0.33743 0.33779 0.33823 0.33842 0.34182 0.34852 0.35135 0.35445 0.35876 0.36924 0.38217 0.39385 0.40774 0.43897 0.45935 0.46310 0.46490 0.47658 0.49480 0.50309 0.51114 0.52339 0.56876 RFO step: Lambda=-1.15578546D-07. 1 2 0.00144190 0.00000094 0.00000142 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.56679 3.59531 3.58205 3.59111 2.82999 2.78095 2.79227 2.65577 2.66139 2.53610 2.65973 2.58507 2.58375 2.59990 2.58295 2.58453 1.92345 1.92367 2.92539 2.92234 2.08415 2.88430 2.09609 2.92537 2.08618 2.08087 2.08866 2.08824 2.08368 2.68882 2.05693 2.90054 2.08569 2.08479 2.69379 2.90173 2.08631 2.08728 2.08756 2.08701 2.08955 2.06796 2.08755 2.08734 2.08976 1.73045 1.72291 1.92388 2.26884 2.15957 1.85011 1.80986 1.95671 2.06162 2.07860 2.09064 2.11381 1.92132 2.00459 1.89304 1.81112 1.92573 1.90683 1.83353 1.90608 1.87393 1.98288 1.93969 1.92241 1.81718 1.91731 1.96148 1.90321 1.96084 1.90195 1.92076 1.85934 1.87561 2.01210 1.83395 1.95871 1.94784 1.87462 1.91061 1.89157 1.92179 1.91666 2.26119 1.83292 2.18905 1.98542 2.11779 2.17995 1.90602 1.87421 1.88797 1.94800 1.94316 1.90225 1.94631 2.29408 2.04277 1.90575 1.88760 1.88334 1.93908 1.94248 1.90395 1.94272 1.94097 1.92050 1.88785 1.88369 1.88615 2.07757 2.07529 2.13033 2.24093 2.02538 2.01688 1.93977 1.93955 1.92367 1.88694 1.88599 1.88609 2.77273 -1.47439 0.66421 -3.04430 -0.92927 1.12141 -2.49752 -0.42658 1.65363 3.13344 -1.03762 1.01976 -0.26285 -2.39569 1.80331 2.10361 -0.08915 -2.19167 -1.36695 0.73605 2.90184 1.65595 -2.52424 -0.35845 -0.09583 3.05458 -3.13479 0.01561 -3.06411 0.07072 -0.01703 3.11780 0.01027 -3.12428 0.00041 3.13439 -3.13386 -0.00271 0.00041 -3.14095 -3.13890 0.00156 0.00007 3.14144 0.00668 -3.13374 3.13125 -0.00917 2.65853 -1.54244 0.63726 0.50493 2.58714 -1.51634 -1.53588 0.54634 2.72604 -2.65282 -0.61686 1.50380 -0.55477 1.48119 -2.68134 1.49921 -2.74801 -0.62736 -1.17929 3.04309 0.94629 3.06357 1.00277 -1.09403 0.87463 -1.18618 3.00021 0.40434 -1.73186 2.45254 -1.64142 2.50557 0.40678 2.53134 0.39513 -1.70365 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0.00012 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00002 0.00006 -0.00012 -0.00001 0.00000 0.00005 0.00002 0.00000 -0.00008 0.00001 0.00002 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00005 -0.00008 0.00005 0.00016 0.00008 0.00014 -0.00029 -0.00028 -0.00022 0.00123 0.00119 0.00115 0.00060 0.00073 0.00080 -0.00065 -0.00064 -0.00072 0.00113 0.00120 0.00110 0.00103 0.00110 0.00100 -0.00003 -0.00006 0.00005 0.00003 0.00003 0.00002 -0.00005 -0.00005 0.00005 0.00005 -0.00003 -0.00017 0.00020 0.00023 -0.00050 0.00040 -0.00025 -0.00001 0.00041 -0.00048 0.00021 -0.00004 0.00014 -0.00011 -0.00041 -0.00056 -0.00037 -0.00032 -0.00046 -0.00027 -0.00052 -0.00067 -0.00048 0.00007 0.00001 0.00001 -0.00004 -0.00010 -0.00009 0.00004 -0.00002 -0.00002 0.00011 0.00003 0.00003 0.00020 0.00011 0.00011 -0.00008 -0.00016 -0.00016 0.00040 0.00036 0.00053 0.00053 0.00048 0.00065 0.00041 0.00036 0.00053 0.00000 0.00012 -0.00002 0.00010 -0.00026 -0.00029 -0.00028 -0.00013 -0.00017 -0.00016 -0.00015 -0.00018 -0.00017 -0.00006 0.00019 -0.00021 0.00003 -0.00049 -0.00051 -0.00053 -0.00038 -0.00039 -0.00041 -0.00044 -0.00046 -0.00047 0.00016 -0.00007 -0.00004 -0.00009 0.00025 -0.00022 0.00023 -0.00002 0.00003 0.00000 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00015 0.00006 -0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00012 -0.00010 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00007 -0.00008 0.00002 0.00009 0.00011 -0.00003 0.00000 -0.00018 0.00010 0.00004 0.00005 -0.00009 -0.00006 -0.00001 0.00010 0.00003 0.00003 0.00007 0.00004 0.00000 -0.00010 -0.00011 0.00010 -0.00011 -0.00001 0.00008 0.00000 0.00001 0.00003 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00005 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00005 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00004 0.00008 -0.00003 0.00039 0.00033 0.00036 0.00018 0.00015 0.00022 -0.00138 -0.00145 -0.00138 -0.00026 -0.00022 -0.00018 0.00030 0.00020 0.00025 -0.00047 -0.00043 -0.00057 0.00090 0.00094 0.00093 0.00075 0.00079 0.00077 -0.00018 -0.00032 -0.00004 -0.00018 0.00004 0.00021 -0.00007 0.00010 0.00029 0.00010 -0.00040 -0.00033 0.00013 0.00029 -0.00086 0.00113 -0.00047 -0.00028 0.00088 -0.00110 0.00018 -0.00002 0.00004 -0.00016 -0.00017 -0.00014 0.00004 -0.00006 -0.00003 0.00014 -0.00024 -0.00021 -0.00003 -0.00009 -0.00005 -0.00007 -0.00019 -0.00015 -0.00016 -0.00003 0.00001 0.00000 -0.00008 0.00000 -0.00004 -0.00010 -0.00002 -0.00006 -0.00027 -0.00019 -0.00023 0.00036 0.00030 0.00043 0.00043 0.00037 0.00051 0.00031 0.00025 0.00039 0.00037 0.00030 0.00024 0.00017 -0.00022 -0.00022 -0.00024 -0.00020 -0.00021 -0.00023 -0.00021 -0.00021 -0.00023 -0.00026 -0.00006 -0.00018 0.00002 -0.00044 -0.00044 -0.00050 -0.00048 -0.00047 -0.00053 -0.00050 -0.00049 -0.00056 3.56695 3.59524 3.58201 3.59103 2.83025 2.78073 2.79250 2.65574 2.66142 2.53610 2.65976 2.58510 2.58375 2.59990 2.58295 2.58453 1.92345 1.92366 2.92525 2.92241 2.08414 2.88428 2.09610 2.92533 2.08617 2.08087 2.08867 2.08826 2.08367 2.68883 2.05693 2.90059 2.08569 2.08480 2.69379 2.90179 2.08630 2.08729 2.08755 2.08700 2.08955 2.06797 2.08753 2.08734 2.08975 1.73046 1.72287 1.92385 2.26896 2.15947 1.85007 1.80985 1.95673 2.06161 2.07858 2.09063 2.11384 1.92127 2.00452 1.89296 1.81114 1.92582 1.90693 1.83349 1.90607 1.87375 1.98298 1.93974 1.92246 1.81710 1.91725 1.96147 1.90331 1.96087 1.90198 1.92083 1.85939 1.87561 2.01201 1.83384 1.95881 1.94773 1.87461 1.91069 1.89157 1.92180 1.91669 2.26119 1.83296 2.18900 1.98544 2.11779 2.17993 1.90598 1.87423 1.88802 1.94798 1.94313 1.90228 1.94629 2.29407 2.04280 1.90572 1.88763 1.88334 1.93910 1.94243 1.90398 1.94270 1.94095 1.92049 1.88787 1.88373 1.88616 2.07755 2.07529 2.13034 2.24093 2.02538 2.01687 1.93972 1.93953 1.92364 1.88698 1.88607 1.88606 2.77313 -1.47406 0.66457 -3.04412 -0.92912 1.12163 -2.49891 -0.42803 1.65226 3.13318 -1.03785 1.01958 -0.26256 -2.39549 1.80356 2.10314 -0.08957 -2.19223 -1.36605 0.73699 2.90277 1.65670 -2.52345 -0.35767 -0.09600 3.05426 -3.13483 0.01544 -3.06407 0.07094 -0.01710 3.11790 0.01056 -3.12418 0.00000 3.13406 -3.13373 -0.00242 -0.00044 -3.13982 -3.13937 0.00128 0.00095 3.14034 0.00686 -3.13376 3.13129 -0.00933 2.65836 -1.54258 0.63730 0.50486 2.58711 -1.51620 -1.53612 0.54613 2.72601 -2.65291 -0.61691 1.50373 -0.55496 1.48104 -2.68150 1.49919 -2.74800 -0.62736 -1.17937 3.04309 0.94625 3.06348 1.00275 -1.09409 0.87435 -1.18637 2.99998 0.40470 -1.73156 2.45298 -1.64099 2.50594 0.40729 2.53164 0.39538 -1.70327 -0.01003 3.13790 3.13977 0.00452 -1.05109 1.05528 -3.13855 -3.12063 -1.01426 1.07510 1.03254 3.13891 -1.05491 -3.13743 0.00319 -0.00371 3.13691 -1.04883 1.05343 -3.13936 -3.12933 -1.02707 1.06333 1.02840 3.13066 -1.06213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.007752 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.383511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 16 16 16 17 18 18 18 19 19 19 21 22 22 22 9 16 13 18 10 12 12 14 15 15 17 14 21 20 21 20 42 43 10 11 23 13 24 12 25 26 27 28 29 17 30 19 31 32 20 22 33 34 35 36 37 38 39 40 41 1.8875 1.9026 1.8955 1.9003 1.4976 1.4716 1.4776 1.4054 1.4083 1.342 1.4075 1.368 1.3673 1.3758 1.3668 1.3677 1.0178 1.018 1.5481 1.5464 1.1029 1.5263 1.1092 1.548 1.104 1.1011 1.1053 1.105 1.1026 1.4229 1.0885 1.5349 1.1037 1.1032 1.4255 1.5355 1.104 1.1045 1.1047 1.1044 1.1057 1.0943 1.1047 1.1046 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 13 10 12 12 14 15 14 20 20 20 42 1 1 1 10 10 11 3 3 3 9 9 13 9 9 9 12 12 25 3 3 3 4 4 11 2 2 2 10 10 28 4 4 6 4 4 5 1 1 1 19 19 31 5 5 14 2 2 2 22 22 33 16 16 16 35 35 36 7 7 8 6 6 7 18 18 18 39 39 40 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 16 18 12 14 15 15 17 21 21 42 43 43 10 11 23 11 23 23 9 13 24 13 24 24 12 25 26 25 26 26 4 11 27 11 27 27 10 28 29 28 29 29 6 17 17 5 30 30 19 31 32 31 32 32 14 20 20 22 33 34 33 34 34 35 36 37 36 37 37 8 17 17 7 38 38 39 40 41 40 41 41 99.1476 98.7152 110.23 129.9949 123.7344 106.0033 103.6975 112.1112 118.1223 119.0951 119.7851 121.1125 110.0835 114.8547 108.4631 103.7694 110.3365 109.253 105.0532 109.2102 107.3685 113.6105 111.1361 110.146 104.117 109.854 112.3844 109.0461 112.348 108.9737 110.0513 106.5326 107.4644 115.285 105.0775 112.2257 111.6028 107.4078 109.4699 108.3791 110.1106 109.8164 129.5564 105.0184 125.4232 113.7564 121.3404 124.9019 109.2071 107.3844 108.1729 111.612 111.335 108.9911 111.5153 131.4412 117.0422 109.1913 108.1517 107.9076 111.1009 111.2958 109.0882 111.3097 111.2096 110.0366 108.1659 107.9277 108.0686 119.036 118.9051 122.0589 128.3957 116.0456 115.5587 111.1407 111.1279 110.218 108.1139 108.059 108.0652 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 16 9 9 9 18 18 18 13 13 13 12 12 12 10 10 10 14 14 14 15 15 15 12 12 15 15 12 12 14 14 17 17 15 15 21 21 14 14 21 21 20 20 42 42 43 43 1 1 1 11 11 11 23 23 23 1 1 1 10 10 10 23 23 23 3 3 3 9 9 9 24 24 24 9 9 9 25 25 25 26 26 26 4 4 6 6 1 1 1 31 31 31 32 32 32 5 5 14 14 2 2 2 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 16 16 16 13 13 13 18 18 18 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 14 14 21 21 20 20 21 21 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 10 11 23 19 31 32 10 28 29 22 33 34 9 13 24 4 11 27 3 11 27 3 11 27 6 17 6 17 5 30 5 30 4 30 14 20 4 17 7 38 8 17 6 38 7 17 7 17 3 13 24 3 13 24 3 13 24 12 25 26 12 25 26 12 25 26 2 28 29 2 28 29 2 28 29 3 4 27 3 4 27 3 4 27 5 20 5 20 35 36 37 35 36 37 35 36 37 7 8 7 8 39 40 41 39 40 41 39 40 158.866 -84.4763 38.0564 -174.4257 -53.243 64.2521 -143.0976 -24.4414 94.7461 179.5329 -59.4515 58.4279 -15.0603 -137.2629 103.3223 120.528 -5.1076 -125.5733 -78.3203 42.1724 166.2632 94.879 -144.6283 -20.5374 -5.4904 175.0145 -179.6103 0.8946 -175.5606 4.0521 -0.976 178.6367 0.5886 -179.0081 0.0232 179.5871 -179.5568 -0.1553 0.0237 -179.9633 -179.8457 0.0895 0.0041 179.9912 0.3828 -179.5503 179.4076 -0.5254 152.3227 -88.3753 36.5125 28.9302 148.2322 -86.88 -87.9993 31.3028 156.1906 -151.9952 -35.3433 86.1613 -31.7862 84.8657 -153.6297 85.8986 -157.4496 -35.945 -67.5684 174.3561 54.2185 175.5299 57.4544 -62.6832 50.1124 -67.963 171.8993 23.1672 -99.2282 140.5202 -94.0463 143.5583 23.3067 145.0349 22.6395 -97.6121 -0.5959 179.7711 179.8818 0.2489 -60.2108 60.4758 -179.8116 -178.7875 -58.1009 61.6118 59.1719 179.8585 -60.4289 -179.7468 0.1863 -0.2023 179.7308 -60.0682 60.3819 -179.8434 -179.27 -58.8198 60.9548 58.9517 179.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.3126999999998 AuxInfo=1/0/N:22,19,18,16,11,13,21,15,10,9,12,17,20,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:43SSONN2N2N2NCCCCCC3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s3s4s11;s2s10;s4s6;s4s5;s1;s5s14;s2;s16;s7s8s17;s6s7;s18;s9;s10;s11;s11;s12;s13;s13;s15;s16;s16;s18;s18;s19;s19;s19;s21;s22;s22;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.303803 0.000000 3.696133 2.604019 0.000000 5.018887 3.747753 2.364215 0.000000 7.264533 4.567188 4.266350 2.310999 0.000000 4.904437 4.663817 3.923884 2.526131 3.648336 0.000000 7.293878 5.920016 5.933807 4.139806 3.781300 2.450755 0.000000 8.974364 6.414251 6.721953 4.718517 3.107729 4.231369 2.365596 0.000000 1.817685 4.025510 2.405407 3.312014 5.495243 3.234480 5.625506 7.182946 0.000000 2.715716 2.635267 1.464109 3.220618 5.173165 3.799805 5.934160 7.133693 1.543609 0.000000 2.776326 4.614074 2.379266 2.536240 4.828463 3.071278 5.466781 6.800703 1.533028 2.459716 0.000000 3.879223 3.740328 1.427989 1.487706 3.717014 3.264833 5.351858 6.183279 2.431924 2.380994 1.536283 0.000000 3.850581 1.822091 2.404447 3.525965 4.957734 3.619783 5.301792 6.456240 2.564891 1.521854 3.563112 3.305493 0.000000 5.359259 4.129056 3.348419 1.401683 2.336829 1.376583 2.763134 3.732442 3.568006 3.722720 3.082187 2.620338 3.607406 0.000000 6.343012 4.022230 3.166501 1.442410 1.333453 3.625111 4.543429 4.356710 4.668782 4.283666 3.891116 2.583474 4.397858 2.265433 0.000000 1.829074 6.679700 5.154060 5.873980 8.045501 5.050104 7.298301 9.280415 2.845219 4.169648 3.556600 4.984788 5.010196 5.872952 7.300356 0.000000 6.772531 4.618787 4.355871 2.267988 1.406219 2.481514 2.418226 2.451666 4.966009 4.903935 4.458029 3.733134 4.542617 1.441814 2.182805 7.300236 0.000000 6.517130 1.830411 4.392428 5.319233 5.718233 5.698218 6.466577 6.890450 5.377962 4.086445 6.209185 5.490274 2.829700 5.364257 5.499010 7.748254 5.627518 0.000000 2.678576 7.865990 6.322539 7.265975 9.487318 6.561907 8.795585 10.792802 4.172247 5.333347 4.840725 6.242432 6.247043 7.358809 8.670910 1.513199 8.792657 8.885214 0.000000 7.629070 5.534730 5.595774 3.604617 2.587741 2.863025 1.382800 1.369412 5.850686 5.911141 5.500202 5.013104 5.322367 2.453272 3.589789 7.912100 1.425494 6.198267 9.424394 0.000000 6.037591 5.495470 5.188559 3.660676 4.106891 1.360695 1.368452 3.607660 4.456835 4.988061 4.406614 4.590974 4.517136 2.294682 4.480580 5.942180 2.721943 6.203234 7.434260 2.362980 0.000000 7.796667 2.677816 5.220725 6.045040 6.016423 6.789276 7.313007 7.270585 6.627588 5.244156 7.274053 6.315863 4.162117 6.221215 5.874131 9.131685 6.215506 1.514293 10.260977 6.809552 7.261174 0.000000 2.436882 4.263360 3.171995 3.534788 5.501347 2.617142 4.904607 6.704352 1.116715 2.211105 2.184518 3.091836 2.585209 3.335966 4.918362 2.827665 4.710895 5.359821 4.288505 5.353074 3.654158 6.708996 0.000000 2.660081 2.980047 2.020796 4.181148 6.105209 4.905289 7.036434 8.188947 2.249474 1.115640 3.198264 3.146399 2.196462 4.813538 5.127532 4.368230 5.957407 4.302139 5.275941 6.995156 6.084116 5.384462 3.042498 0.000000 2.718881 5.416006 2.960134 3.390193 5.657020 4.110483 6.485633 7.775328 2.206369 3.121390 1.108188 2.176016 4.440051 4.095444 4.609886 3.503215 5.418458 7.067835 4.540518 6.499279 5.418207 8.090347 3.016645 3.557918 0.000000 3.426681 5.284095 3.290508 2.643462 4.730111 2.517469 4.839612 6.325251 2.194735 3.326624 1.108357 2.218168 4.146142 2.779620 4.017794 3.668103 4.142214 6.776905 5.031612 5.010952 3.745968 7.870258 2.336640 4.183139 1.767806 0.000000 4.503511 4.403925 2.019708 2.115378 4.001481 4.233138 6.185068 6.754929 3.346090 3.230540 2.249140 1.116842 4.264584 3.435237 2.721353 5.672545 4.331971 6.218205 6.798862 5.692793 5.526764 6.865407 4.125674 3.751233 2.400813 2.902079 0.000000 3.927232 2.461188 3.350023 4.599973 5.993210 4.346910 5.926353 7.226691 3.053229 2.182784 4.328274 4.302176 1.102637 4.562384 5.493163 4.995340 5.488899 2.833895 6.101003 6.112518 5.093453 4.300047 2.933623 2.474884 5.127210 4.895354 5.253914 0.000000 4.230377 2.428168 2.878508 3.176461 4.428911 2.694651 4.228619 5.537954 2.692471 2.199254 3.513546 3.347117 1.107035 2.852492 4.104052 5.052302 3.758122 3.241702 6.423670 4.366100 3.451321 4.557704 2.322683 3.123367 4.538785 3.804777 4.409579 1.779596 0.000000 6.671878 4.233015 3.262805 2.204804 2.158301 4.617096 5.620913 5.265917 5.141476 4.594483 4.308314 2.844158 4.877633 3.291531 1.082219 7.801526 3.238988 5.790404 9.086069 4.621259 5.544519 5.980269 5.581076 5.259161 4.839160 4.617387 2.591378 5.968502 4.801098 0.000000 2.438187 6.582470 5.434183 6.017108 8.044010 4.787466 6.849246 8.953323 3.044245 4.293734 3.989114 5.339143 4.804278 5.783656 7.446027 1.105514 7.157995 7.439409 2.178640 7.602419 5.489999 8.888562 2.633226 4.602574 4.208908 3.976227 6.176352 4.649541 4.714750 8.058574 0.000000 2.438316 6.990337 5.225504 5.553146 7.693226 4.700179 6.928578 8.892836 2.988332 4.482142 3.225232 4.751340 5.377776 5.522664 6.979558 1.105325 6.933668 8.190528 2.179541 7.533446 5.586388 9.531854 2.945841 4.856541 3.099479 3.073651 5.372882 5.555871 5.267742 7.510701 1.782681 0.000000 6.753022 2.440181 4.826096 5.344017 5.567198 5.293467 5.750292 6.248092 5.496475 4.423950 6.337575 5.728271 2.973714 5.100411 5.568774 7.766605 5.263725 1.104412 8.980138 5.599858 5.577523 2.177156 5.256385 4.841651 7.294364 6.740277 6.566671 2.939760 3.015526 6.041543 7.327670 8.161639 0.000000 6.353956 2.440997 4.775280 6.027524 6.690477 6.265287 7.213656 7.855477 5.489223 4.203248 6.522686 5.982451 3.025707 6.094972 6.368589 7.598195 6.526464 1.104253 8.603421 7.088093 6.805770 2.177314 5.489351 4.192436 7.308860 7.158509 6.728176 2.645347 3.629203 6.635435 7.264844 8.176619 1.783198 0.000000 2.882730 8.185564 6.390867 7.412371 9.691723 7.030835 9.355255 11.239158 4.472525 5.584704 4.895341 6.256691 6.696204 7.682626 8.770848 2.182092 9.122829 9.352368 1.099426 9.872634 8.013638 10.655346 4.817068 5.433651 4.355224 5.171940 6.641890 6.657751 6.953354 9.077098 3.106269 2.549319 9.543841 9.098389 0.000000 2.880954 7.840624 6.559196 7.761611 9.968521 7.087714 9.295887 11.285225 4.508058 5.433740 5.423666 6.708739 6.246538 7.869305 9.141703 2.181904 9.291533 8.705150 1.099531 9.923504 7.946129 10.086255 4.632473 5.207475 5.196073 5.748821 7.300422 5.926540 6.545782 9.529976 2.548430 3.106749 8.844828 8.293044 1.769045 0.000000 3.684683 8.763215 7.250278 7.974981 10.138983 7.015550 9.117106 11.219051 5.000000 6.260545 5.586686 7.056600 7.078515 7.935389 9.402552 2.164579 9.347266 9.725852 1.099040 9.861379 7.749938 11.138404 4.944892 6.293247 5.311155 5.592667 7.633890 6.910781 7.135275 9.883879 2.532110 2.534227 9.732051 9.453982 1.766790 1.766427 0.000000 6.105952 6.181843 5.887022 4.596615 5.209825 2.101233 2.096530 4.460845 4.738115 5.453918 4.873831 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8.585056 6.267363 7.345799 1.799017 0.000000 3.002514 8.029236 6.951947 7.574575 9.689691 6.743142 8.842784 10.835519 4.641325 5.814770 5.203203 6.700916 6.462436 7.586146 8.916912 2.192864 8.944354 8.283091 1.104691 9.501644 7.526056 9.655351 4.881588 5.760202 5.000609 5.153076 7.284485 5.868991 6.898444 9.375887 3.116522 2.548769 8.419215 7.514304 0.000000 3.003383 7.362663 6.897992 7.697292 9.765241 6.474769 8.458493 10.618340 4.570539 5.585012 5.582071 6.931137 5.804234 7.507670 9.099660 2.191381 8.868863 7.274314 1.104396 9.276592 7.103826 8.663501 4.550688 5.659746 5.657859 5.624674 7.703636 5.002787 6.170526 9.671796 2.544904 3.112585 7.263997 6.481710 1.789067 0.000000 3.806540 8.532556 7.476113 7.735818 9.640879 6.362171 8.124821 10.273295 5.059417 6.384243 5.705712 7.164924 6.796155 7.421217 9.091048 2.177519 8.689769 8.669017 1.105744 8.985014 6.844279 10.127176 4.900783 6.614122 5.816340 5.407359 7.912968 6.173643 6.974344 9.725972 2.549919 2.537977 8.575326 7.988205 1.787459 1.788818 0.000000 5.795877 6.946806 5.604991 4.566606 5.191424 2.093053 2.087207 4.449709 4.673966 5.484927 5.053590 5.294236 5.322261 3.262990 5.486200 5.071293 3.803422 7.556023 6.299453 3.321173 1.094318 8.968097 3.614770 6.542352 6.104199 4.570192 6.307800 5.499032 4.460091 6.542425 4.160822 5.044266 6.964781 7.707005 7.196366 6.604530 6.304968 0.000000 7.186899 2.997308 6.113059 8.344440 9.829013 8.622899 10.302766 11.409949 6.888821 5.530799 7.945219 7.564458 4.604880 8.737902 9.058620 8.757011 9.637809 2.191285 9.424602 10.397271 9.457066 1.104685 7.199888 5.211972 8.153834 8.918984 7.983533 4.591066 5.259994 9.137203 8.608681 9.495116 3.111313 2.545503 9.730703 8.885668 10.388176 9.624187 0.000000 7.779058 3.000007 6.178556 8.110913 9.269212 8.217491 9.537418 10.511440 7.146190 5.807321 8.196474 7.632619 4.612088 8.313029 8.712259 9.150496 9.026215 2.191039 9.971326 9.623467 8.858940 1.104574 7.223988 5.819259 8.619976 9.074180 8.152326 4.765378 4.902875 8.897071 8.802982 9.857656 2.541217 3.113293 10.438555 9.465204 10.840420 9.041459 1.788618 0.000000 7.682281 3.806106 7.030660 9.071661 10.475626 8.878110 10.342304 11.615366 7.467308 6.296075 8.716087 8.451144 5.060092 9.201842 9.869424 8.996179 10.079980 2.180467 9.562879 10.623222 9.504680 1.105852 7.547836 6.187563 9.068892 9.579633 9.046931 4.810784 5.501094 10.117390 8.676967 9.845917 2.541631 2.543971 10.019293 8.890815 10.427300 9.503887 1.789031 1.789011 0.000000 9.548084 9.245019 7.532655 5.591064 4.099761 4.795099 2.549727 1.017847 7.910439 8.261907 7.616089 7.020569 8.217851 4.493058 5.330235 9.174421 3.355588 10.289274 10.561077 2.064067 3.907940 11.377812 7.138367 9.325966 8.627924 7.127178 7.603826 8.871159 7.224932 6.256315 8.466072 8.854227 9.724280 10.824376 11.302449 10.998402 10.595235 4.565420 12.010865 11.033845 12.085513 0.000000 9.422569 8.828625 6.832887 4.777329 2.788701 4.839921 3.287865 1.017961 7.648083 7.830121 7.113057 6.251792 7.979522 4.052334 4.124536 9.326163 2.649956 10.133223 10.803513 2.071222 4.419613 11.138166 7.081278 8.812849 8.033012 6.734091 6.621681 8.795180 7.092646 4.888558 8.772261 8.935049 9.730374 10.711944 11.419949 11.291796 10.975303 5.346752 11.641867 10.749586 11.964041 1.772860 0.000000 0.2478597 0.1460800 0.1137941 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= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 13929 LenP2D= 41842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.46D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1689.48376091141 -1689.53342344228 -0.049662530872 -1689.77307744569 -0.239654003406 -1689.72988342705 0.043194018641 -1689.83960698523 -0.109723558188 -1689.84598200549 -0.006375020252 -1689.84670158323 -0.000719577743 -1689.84686511401 -0.000163530778 -1689.84687800253 -0.000012888525 -1689.84714192796 -0.000263925434 -1689.84714235763 -0.000000429666 -1689.84714213352 0.000000224114 -1689.84714328409 -0.000001150573 -1689.84714331327 -0.000000029185 -1689.84714331722 -0.000000003942 -1689.84714331773 -0.000000000511 -1689.84714331787 -0.000000000140 -1689.84714331788 -0.000000000017 -1689.84714332 18 1.684128823527e+03 -8.341386927591e+03 2.784044198933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68337532e-02 1.98248405e-01 -5.95411693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 8 7 7 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 1 1 0.024925675 -0.008924025 0.016175492 -0.012258833 -0.002482138 0.022630846 0.006974243 0.006779112 0.018792927 -0.016891795 0.001727491 0.006049420 -0.008721123 -0.002947593 0.000611191 0.007635578 0.003321367 0.008188459 -0.002248064 0.000316252 0.001733226 0.005187763 0.000521648 0.004196314 -0.007078856 -0.003996815 -0.009270663 0.007586802 -0.002745018 -0.001137897 -0.010080499 0.019355507 -0.004229015 -0.013463970 0.008047975 0.004847135 0.004822551 -0.000059996 -0.017963931 -0.013578602 -0.001185617 -0.011076331 0.016575416 0.004061552 -0.019581329 -0.006857454 0.005399319 -0.014785422 0.013721969 0.003214403 0.006568639 0.002827110 -0.011730559 -0.011340549 0.013143683 0.005697151 -0.006995674 0.003427253 0.000570254 -0.005398589 -0.004743474 -0.002136057 -0.001390047 -0.007360791 -0.011354769 0.006249576 0.001548335 0.001598540 0.008823323 -0.001940354 -0.001825452 -0.010548940 0.000677419 -0.006575862 0.002109330 -0.001180061 -0.004058597 0.003634929 -0.002987137 -0.000464379 -0.010578122 0.001914001 -0.001533932 0.002842887 0.002788220 0.002791859 0.001402538 -0.000105481 0.000537194 0.003848543 0.000667604 -0.000538386 0.000589357 0.001325932 0.000835361 0.000262387 -0.001357250 -0.000694808 -0.000093700 0.000777670 -0.000601312 0.000655676 -0.001096049 0.002426500 0.003258324 0.000314265 -0.004183699 0.000889580 0.000554986 0.001660807 -0.004401802 -0.002386441 0.000398032 0.005607493 0.003263756 0.001441589 0.002777856 -0.002768421 0.002934922 -0.001241776 -0.000439095 -0.005270226 -0.001161938 -0.000614376 -0.001594244 -0.010185283 -0.002502105 0.001266650 0.008635556 0.024925675 0.007447415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1689.87231448811 -1689.87256903734 -0.000254549229 -1689.87256925131 -0.000000213971 -1689.87266660141 -0.000097350105 -1689.87266440519 0.000002196219 -1689.87266762255 -0.000003217355 -1689.87266755513 0.000000067421 -1689.87266768306 -0.000000127930 -1689.87266768707 -0.000000004015 -1689.87266768796 -0.000000000889 -1689.87266768794 0.000000000027 -1689.87266768793 0.000000000010 -1689.87266769 12 1.683500069695e+03 -8.161469959407e+03 2.694340908060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74105 1.22735 0.97779 1.00860 1.06774 0.88205 1.79106 1.80952 1.79446 0.21252 0.20969 0.21195 0.59970 0.83539 0.64361 0.41524 0.90291 0.50721 0.74106 1.22734 0.97786 1.00870 1.07240 0.88355 1.80742 1.78967 1.79760 0.21004 0.21241 0.21162 0.80843 0.58540 0.68191 0.83241 0.36877 0.60574 1.13244 0.85927 0.94953 0.92254 1.11663 1.00106 1.27876 0.33413 0.22919 0.42655 1.15925 0.83092 0.83382 0.70141 0.99494 1.10357 0.98076 0.09809 0.38096 0.07882 1.15983 0.83026 0.88789 0.77969 1.10590 0.89822 0.89793 0.25608 0.28265 -0.01043 1.15972 0.83031 0.88202 0.75039 1.11924 0.90658 0.91239 0.28635 0.27928 -0.06197 1.15972 0.83040 0.88423 0.72835 0.94216 0.90239 1.09453 -0.03128 0.27751 0.27323 1.15905 0.83135 0.82109 0.73873 0.97253 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0.15394 1.17446 0.81423 0.78172 0.46949 0.87404 0.78137 0.90160 0.19345 0.20742 0.17438 1.17424 0.81440 0.72391 0.68263 0.92975 0.88082 0.89754 0.21908 0.15490 0.17545 0.50469 0.15135 0.51286 0.24194 0.50971 0.23620 0.51020 0.22950 0.51823 0.27322 0.50573 0.23840 0.50837 0.21592 0.51171 0.21896 0.51088 0.23369 0.51236 0.23604 0.51195 0.23843 0.51149 0.24089 0.50874 0.26274 0.50854 0.26185 0.50853 0.27004 0.51617 0.24215 0.50861 0.26237 0.50854 0.26089 0.50896 0.27355 0.48668 0.17977 0.48617 0.16759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O N N 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 H H 0.162168 0.177687 -0.250103 -0.162543 -0.088002 -0.064305 -0.061232 -0.608522 -0.545636 0.041947 -0.451777 -0.032416 -0.695554 0.163290 -0.200366 -0.565886 -0.100028 -0.599822 -0.657957 0.168577 -0.372162 -0.652735 0.343954 0.245200 0.254091 0.260304 0.208543 0.255866 0.275704 0.269329 0.255430 0.251607 0.249624 0.247622 0.228523 0.229602 0.221428 0.241674 0.229018 0.230575 0.217492 0.333551 0.346241 0.00000 3.09901782e-01 6.36411638e-01 -7.38753018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7877 1.6176 -1.8777 2.6006 -133.7969 -135.3154 -148.1126 -4.2459 0.1202 4.7015 5.2780 3.7596 -9.0377 -4.2459 0.1202 4.7015 -263.1123 9.9794 -0.2201 -23.9022 44.9738 -83.5590 -58.2584 48.9425 16.2954 1.0857 -5681.6347 -4212.7724 -2942.4957 683.2914 -166.4313 711.5270 917.1632 -469.6715 1050.0986 -1767.3794 -1325.2739 -1207.9530 183.5864 -104.6183 226.2247 0 -1689.8726677 3.527E-9 2.929E-5 3.9240982,2.7951807,-6.7192789,-3.1567331,0.0893924,3.495446 C01 [X(C14H21N5O1S2)] 0.3099018 0.6364116 -0.738753 @ 0.000031956 -0.000001148 -0.000021146 0.000000839 0.000003039 -0.000011238 -0.000085153 0.000096606 -0.000010839 -0.000041157 -0.000006440 -0.000063049 0.000000487 0.000033566 -0.000009066 -0.000001514 -0.000040421 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0.000005195 -0.000001402 -0.000002487 -0.000003151 0.000001205 -0.000002023 -0.000006586 -0.000003334 -0.000000997 -0.000004333 0.000003750 -0.000004242 -0.000009248 0.000002031 -0.000008391 -0.000053339 0.000009510 -0.000002712 -0.000001206 -0.000000642 -0.000006196 0.000010387 0.000001246 -0.000011418 0.000005364 0.000000758 0.000003863 -0.000000126 0.000001453 0.000008072 0.000002714 -0.000006886 318.3126999999998 AuxInfo=1/0/N:22,19,18,16,11,13,21,15,10,9,12,17,20,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:43SSONN2N2N2NCCCCCC3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s3s4s11;s2s10;s4s6;s4s5;s1;s5s14;s2;s16;s7s8s17;s6s7;s18;s9;s10;s11;s11;s12;s13;s13;s15;s16;s16;s18;s18;s19;s19;s19;s21;s22;s22;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266551 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H21N5OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.3126999999998 0 1 AuxInfo=1/0/N:22,19,18,16,11,13,21,15,10,9,12,17,20,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:43SSONN2N2N2NCCCCCC3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s3s4s11;s2s10;s4s6;s4s5;s1;s5s14;s2;s16;s7s8s17;s6s7;s18;s9;s10;s11;s11;s12;s13;s13;s15;s16;s16;s18;s18;s19;s19;s19;s21;s22;s22;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17402.inp" -scrdir="/scratch/" chk=000266551-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 000266551 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 32 32 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000075 0.084087 0.026280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.894823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2093.7562927143 278 636 278 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.3126999999998 AuxInfo=1/0/N:22,19,18,16,11,13,21,15,10,9,12,17,20,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:43SSONN2N2N2NCCCCCC3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s3s4s11;s2s10;s4s6;s4s5;s1;s5s14;s2;s16;s7s8s17;s6s7;s18;s9;s10;s11;s11;s12;s13;s13;s15;s16;s16;s18;s18;s19;s19;s19;s21;s22;s22;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136353 0.000000 4.056766 3.253558 0.000000 5.172530 5.373455 2.416622 0.000000 7.420785 6.924828 4.408511 2.303768 0.000000 4.753549 5.712420 3.696819 2.508985 3.652386 0.000000 7.145414 7.479897 5.784095 4.118350 3.773333 2.461518 0.000000 8.945003 8.585483 6.694823 4.686723 3.084731 4.235184 2.364305 0.000000 1.887463 4.265227 2.417309 3.348391 5.583198 3.184771 5.638862 7.236084 0.000000 2.822352 2.837787 1.497568 3.480390 5.617181 3.883864 6.187853 7.528863 1.548052 0.000000 2.899598 5.214317 2.420452 2.556116 4.809257 3.230951 5.585623 6.839423 1.546437 2.434652 0.000000 4.136561 4.704906 1.471616 1.477607 3.701213 3.228847 5.319910 6.141968 2.440421 2.435672 1.548036 0.000000 3.583267 1.895539 2.465056 4.286409 6.119632 4.125482 6.141115 7.593467 2.572694 1.526305 3.764524 3.633310 0.000000 5.386126 5.746937 3.285321 1.405371 2.339755 1.367959 2.738128 3.703802 3.602819 3.992573 3.184147 2.612989 4.444088 0.000000 6.531685 6.161075 3.346564 1.408345 1.342045 3.591910 4.516046 4.332459 4.718997 4.655346 3.812649 2.545208 5.389072 2.247183 0.000000 1.902556 6.604484 5.300215 5.685261 7.720237 4.582059 6.691286 8.713632 2.885136 4.259499 3.613164 5.029459 4.825753 5.514832 7.067158 0.000000 6.808469 6.683655 4.354614 2.244091 1.407471 2.480360 2.412635 2.443812 5.015351 5.269507 4.490427 3.699791 5.605919 1.422864 2.162549 6.869358 0.000000 5.723374 1.900335 4.961123 6.970720 8.513179 6.769914 8.408879 9.764028 5.318723 4.164460 6.566428 6.339952 2.880272 7.102218 7.865672 7.043403 8.070867 0.000000 2.810170 7.629211 6.673042 7.208203 9.251395 6.063776 8.059638 10.155835 4.275613 5.502933 5.028745 6.478677 5.961825 7.042486 8.586497 1.534901 8.385702 7.797542 0.000000 7.582731 7.510227 5.537372 3.582042 2.582400 2.868033 1.375809 1.367673 5.893021 6.261479 5.566064 4.980203 6.368067 2.429170 3.570805 7.368888 1.425490 8.682631 8.823741 0.000000 5.834160 6.636401 4.968244 3.638487 4.097806 1.367259 1.366841 3.601287 4.430882 5.122228 4.564671 4.557662 5.104891 2.269081 4.443956 5.358444 2.709434 7.497272 6.728709 2.352420 0.000000 7.116786 2.808481 6.058327 8.136068 9.531018 8.151300 9.676723 10.845482 6.726397 5.445510 7.877519 7.503945 4.277424 8.359158 8.881780 8.527060 9.221130 1.535529 9.229221 9.854048 8.861661 0.000000 2.469284 4.505763 2.905195 3.323317 5.344722 2.365178 4.753463 6.555656 1.102883 2.190780 2.175452 2.889256 2.649324 3.129940 4.720733 2.824124 4.530198 5.393159 4.284679 5.192618 3.477039 6.869607 0.000000 2.829261 2.937505 2.113003 4.298406 6.461153 4.942542 7.278811 8.563732 2.205703 1.109205 2.919155 3.027414 2.173964 4.991889 5.377915 4.576420 6.250594 4.200630 5.629559 7.311471 6.204711 5.336926 3.087470 0.000000 2.912006 5.630532 2.949943 3.400837 5.600329 4.326268 6.656897 7.823589 2.183988 2.881447 1.103957 2.174973 4.357420 4.215262 4.482531 3.840799 5.451551 6.986071 5.063983 6.586229 5.647207 8.225483 3.062767 2.952229 0.000000 3.368833 6.132751 3.327612 2.656947 4.663838 2.896983 5.091593 6.402611 2.213812 3.389577 1.101151 2.214779 4.552458 2.962088 3.869181 3.481216 4.200492 7.408675 4.921176 5.141490 4.102216 8.776604 2.414657 3.972999 1.794919 0.000000 4.825521 5.267107 2.088915 2.062668 3.894759 4.223698 6.148110 6.664763 3.340029 3.193383 2.216402 1.105273 4.477380 3.413314 2.580328 5.817633 4.251187 7.011363 7.202094 5.626956 5.512758 8.049960 3.936830 3.488419 2.363607 2.836798 0.000000 3.206128 2.463234 3.414127 5.147451 7.049782 4.610655 6.643157 8.320917 2.781199 2.148101 4.219083 4.435983 1.105046 5.179757 6.345860 4.390193 6.410393 2.711920 5.323774 7.057100 5.493991 4.219818 2.798638 2.541178 4.730089 4.937944 5.304697 0.000000 4.144117 2.490417 2.666638 3.912405 5.494751 3.398893 5.179939 6.653051 2.848510 2.168577 3.921288 3.651917 1.102637 3.780266 4.974260 5.029125 4.838919 3.382288 6.270709 5.454442 4.218701 4.756324 2.521514 3.086069 4.730196 4.516290 4.608722 1.806398 0.000000 6.943574 6.368015 3.546949 2.182404 2.158133 4.589845 5.599396 5.242411 5.206299 4.971448 4.183973 2.812049 5.826870 3.283147 1.088484 7.666591 3.223240 8.178568 9.152543 4.606421 5.515058 9.080813 5.406720 5.509055 4.626474 4.388429 2.409428 6.823254 5.571328 0.000000 2.468333 6.384323 5.273043 5.523056 7.410590 3.993131 5.935682 8.083890 2.940366 4.257850 3.857214 5.092754 4.533903 5.107997 6.910260 1.103701 6.414753 6.721710 2.195903 6.749361 4.585763 8.244670 2.471747 4.789990 4.357794 3.665967 6.017448 4.082364 4.531675 7.629113 0.000000 2.479131 7.157744 5.354346 5.354581 7.312227 4.415267 6.468614 8.364840 3.059383 4.568030 3.290721 4.781695 5.364125 5.224092 6.671111 1.103225 6.518951 7.817572 2.192071 7.053744 5.213656 9.297389 3.045395 4.922664 3.468132 2.890018 5.477365 5.120929 5.493008 7.254731 1.796594 0.000000 5.952603 2.477370 5.246881 6.978905 8.378607 6.442894 7.858730 9.288172 5.450824 4.475393 6.756565 6.546309 3.003582 6.893723 7.887171 7.023355 7.797784 1.104027 7.803071 8.240944 6.992127 2.190286 5.298521 4.753450 7.320403 7.481356 7.333339 2.783260 3.164911 8.328197 6.537242 7.814929 0.000000 5.146171 2.474288 5.167932 7.248909 8.996279 6.952653 8.774321 10.297844 5.103708 4.105872 6.445227 6.464644 2.989948 7.401280 8.269247 6.495215 8.500412 1.104541 7.082568 9.135589 7.737208 2.193130 5.262092 3.980430 6.759750 7.288538 7.142984 2.467136 3.694486 8.585056 6.267362 7.345799 1.799016 0.000000 3.002514 8.029236 6.951947 7.574576 9.689692 6.743142 8.842784 10.835520 4.641325 5.814771 5.203203 6.700916 6.462436 7.586147 8.916912 2.192864 8.944354 8.283091 1.104692 9.501644 7.526056 9.655351 4.881588 5.760202 5.000609 5.153076 7.284486 5.868991 6.898444 9.375887 3.116523 2.548769 8.419215 7.514304 0.000000 3.003383 7.362664 6.897992 7.697292 9.765242 6.474769 8.458494 10.618340 4.570540 5.585013 5.582072 6.931137 5.804234 7.507671 9.099660 2.191381 8.868864 7.274315 1.104396 9.276593 7.103827 8.663502 4.550688 5.659746 5.657859 5.624674 7.703638 5.002787 6.170526 9.671796 2.544904 3.112585 7.263997 6.481710 1.789067 0.000000 3.806539 8.532555 7.476112 7.735818 9.640879 6.362170 8.124821 10.273295 5.059416 6.384243 5.705712 7.164923 6.796155 7.421217 9.091047 2.177519 8.689769 8.669017 1.105744 8.985014 6.844278 10.127176 4.900782 6.614121 5.816339 5.407359 7.912968 6.173642 6.974343 9.725972 2.549919 2.537976 8.575326 7.988205 1.787460 1.788818 0.000000 5.795878 6.946807 5.604992 4.566606 5.191424 2.093052 2.087207 4.449709 4.673967 5.484927 5.053591 5.294236 5.322261 3.262991 5.486199 5.071293 3.803422 7.556024 6.299453 3.321173 1.094319 8.968098 3.614772 6.542353 6.104200 4.570192 6.307801 5.499032 4.460091 6.542425 4.160823 5.044266 6.964781 7.707006 7.196366 6.604531 6.304969 0.000000 7.186899 2.997308 6.113060 8.344441 9.829013 8.622900 10.302766 11.409950 6.888821 5.530799 7.945219 7.564458 4.604880 8.737903 9.058621 8.757011 9.637810 2.191285 9.424602 10.397272 9.457065 1.104684 7.199888 5.211973 8.153834 8.918984 7.983534 4.591067 5.259995 9.137203 8.608681 9.495116 3.111312 2.545503 9.730703 8.885669 10.388175 9.624187 0.000000 7.779058 3.000006 6.178556 8.110913 9.269212 8.217491 9.537418 10.511439 7.146189 5.807320 8.196473 7.632618 4.612088 8.313029 8.712258 9.150495 9.026215 2.191039 9.971326 9.623467 8.858939 1.104574 7.223987 5.819258 8.619975 9.074180 8.152326 4.765378 4.902875 8.897071 8.802982 9.857656 2.541217 3.113292 10.438554 9.465204 10.840419 9.041459 1.788618 0.000000 7.682281 3.806106 7.030660 9.071661 10.475626 8.878110 10.342304 11.615366 7.467308 6.296075 8.716087 8.451144 5.060092 9.201843 9.869423 8.996179 10.079980 2.180467 9.562878 10.623222 9.504679 1.105852 7.547836 6.187563 9.068892 9.579633 9.046931 4.810785 5.501094 10.117390 8.676966 9.845916 2.541631 2.543970 10.019292 8.890815 10.427300 9.503887 1.789031 1.789011 0.000000 9.548084 9.245020 7.532655 5.591064 4.099761 4.795099 2.549727 1.017847 7.910439 8.261907 7.616090 7.020569 8.217851 4.493058 5.330235 9.174421 3.355588 10.289274 10.561077 2.064067 3.907940 11.377813 7.138368 9.325966 8.627925 7.127178 7.603826 8.871159 7.224933 6.256315 8.466072 8.854228 9.724281 10.824376 11.302449 10.998403 10.595235 4.565420 12.010866 11.033845 12.085513 0.000000 9.422569 8.828625 6.832887 4.777329 2.788701 4.839921 3.287865 1.017962 7.648083 7.830121 7.113058 6.251792 7.979522 4.052333 4.124535 9.326163 2.649956 10.133223 10.803513 2.071222 4.419613 11.138166 7.081278 8.812849 8.033012 6.734090 6.621681 8.795179 7.092646 4.888558 8.772261 8.935049 9.730374 10.711943 11.419949 11.291796 10.975303 5.346751 11.641867 10.749586 11.964041 1.772861 0.000000 C14H21N5OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.3126999999998 AuxInfo=1/0/N:22,19,18,16,11,13,21,15,10,9,12,17,20,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,12.3,13.3,14.3,16.2,17.2,18.2/rA:43SSONN2N2N2NCCCCCC3C3CC3CCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s9;s3s4s11;s2s10;s4s6;s4s5;s1;s5s14;s2;s16;s7s8s17;s6s7;s18;s9;s10;s11;s11;s12;s13;s13;s15;s16;s16;s18;s18;s19;s19;s19;s21;s22;s22;s22;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2478597 0.1460800 0.1137941 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= 16653 NPrTT= 82333 LenC2= 13929 LenP2D= 41842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.46D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 263 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1689.51576394646 -1689.55339391852 -0.037629972057 -1689.80976609902 -0.256372180503 -1689.77932365999 0.030442439034 -1689.86436613632 -0.085042476333 -1689.87183142429 -0.007465287967 -1689.87249861009 -0.000667185804 -1689.87261474826 -0.000116138173 -1689.87262592252 -0.000011174262 -1689.87259305096 0.000032871568 -1689.87259330796 -0.000000256999 -1689.87259351205 -0.000000204093 -1689.87259384478 -0.000000332732 -1689.87259386195 -0.000000017166 -1689.87259386276 -0.000000000815 -1689.87259386297 -0.000000000206 -1689.87259386298 -0.000000000016 -1689.87259386302 -0.000000000040 -1689.87259386 18 1.683500463047e+03 -8.161470642399e+03 2.694341292774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873814. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.97D+02 1.04D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.73D+02 2.11D+00. 129 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.61D-01 6.09D-02. 129 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.46D-04 1.60D-03. 93 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 6.41D-08 2.03D-05. 10 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 5.36D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.58D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 622 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.934 18.652 211.340 5.499 -18.639 205.400 440.732 59.162 335.763 27.811 -57.074 405.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4426.300S Sat Mar 3 21:41:38 2018 -88.07466 -88.06044 -18.77290 -14.07123 -14.02907 -14.01071 -14.00894 -14.00157 -10.00957 -9.99976 -9.98248 -9.97574 -9.96675 -9.96101 -9.94225 -9.93342 -9.92826 -9.91801 -9.91786 -9.91753 -9.89705 -9.88817 -7.67559 -7.66111 -5.69896 -5.69448 -5.68462 -5.68437 -5.68008 -5.66966 -0.97033 -0.94432 -0.90772 -0.86655 -0.82864 -0.79826 -0.75290 -0.72993 -0.71229 -0.70900 -0.69994 -0.65949 -0.62991 -0.61640 -0.60396 -0.58823 -0.56318 -0.55082 -0.53778 -0.52442 -0.52187 -0.51551 -0.49374 -0.47575 -0.46494 -0.44431 -0.43560 -0.42366 -0.41510 -0.41094 -0.40691 -0.40323 -0.39844 -0.39357 -0.38595 -0.38173 -0.37567 -0.35947 -0.35353 -0.34883 -0.34274 -0.33087 -0.32663 -0.32344 -0.31438 -0.31063 -0.30781 -0.29082 -0.28078 -0.27570 -0.26482 -0.26060 -0.25817 -0.24741 -0.23729 -0.22236 -0.20750 -0.20343 -0.18983 -0.17475 -0.06695 -0.04546 -0.01837 -0.00341 0.01250 0.01798 0.03072 0.05845 0.06664 0.07521 0.08500 0.08710 0.09249 0.09765 0.10083 0.10383 0.10512 0.10910 0.11264 0.11694 0.13056 0.13989 0.14029 0.14347 0.15061 0.15892 0.16430 0.16750 0.16904 0.17734 0.17933 0.18162 0.18204 0.18475 0.18942 0.19326 0.19599 0.19770 0.20918 0.21333 0.21905 0.22536 0.24220 0.24663 0.25418 0.25763 0.26627 0.26791 0.27069 0.27297 0.27700 0.27853 0.28272 0.28927 0.29197 0.29391 0.30032 0.30453 0.30902 0.31394 0.31831 0.32706 0.32873 0.33704 0.34153 0.34177 0.34973 0.35931 0.37256 0.37426 0.38690 0.39442 0.40322 0.41407 0.41607 0.42752 0.42971 0.44004 0.44889 0.45517 0.45861 0.46708 0.48000 0.49259 0.50046 0.51669 0.53034 0.53065 0.53802 0.54352 0.55625 0.57039 0.58360 0.59684 0.60291 0.60574 0.61852 0.62016 0.64197 0.65648 0.66807 0.68943 0.70007 0.70274 0.73406 0.74382 0.76090 0.76951 0.78572 0.80838 0.82501 0.82994 0.83568 0.84976 0.86094 0.88823 0.89395 0.90358 0.90620 0.91505 0.93056 0.94181 0.95243 0.97482 0.98065 0.99066 1.00816 1.01516 1.02643 1.03094 1.05235 1.06076 1.06630 1.07512 1.08119 1.08887 1.10122 1.10788 1.12027 1.13507 1.14067 1.16139 1.16683 1.18634 1.20685 1.24361 1.25232 1.27136 1.27976 1.31868 1.32248 1.38157 1.42069 1.44831 1.47481 1.50175 1.55129 1.81690 5.15620 5.16541 5.17270 5.17938 5.29028 5.30183 7.39781 7.42024 22.34559 22.43330 22.46033 22.49574 22.50204 22.51939 22.53790 22.57329 22.61176 22.62675 22.63111 22.64613 22.66935 22.70999 31.44486 31.48248 31.52238 31.54005 31.56425 41.55667 191.63501 191.66291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S S O N N 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 H H 0.162071 0.177718 -0.250207 -0.162963 -0.088010 -0.064569 -0.061279 -0.608517 -0.545616 0.042188 -0.451878 -0.032065 -0.695601 0.164012 -0.200408 -0.565829 -0.100066 -0.599798 -0.657986 0.168652 -0.372382 -0.652691 0.343930 0.245169 0.254111 0.260256 0.208493 0.255860 0.275629 0.269407 0.255421 0.251587 0.249602 0.247620 0.228528 0.229612 0.221432 0.241726 0.229002 0.230564 0.217479 0.333553 0.346244 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O N N N N N C C C C C C C C C C C C C C 0.162071 0.177718 -0.250207 -0.162963 -0.088010 -0.064569 -0.061279 0.071280 -0.201687 0.287357 0.062490 0.176428 -0.164112 0.164012 0.068999 -0.058821 -0.100066 -0.102575 0.021585 0.168652 -0.130656 0.024354 0.00000 -3.87366425e-01 9.17754301e-01 -2.33435063e-01 2.61934201e+02 1.86517874e+01 2.11340393e+02 5.49891126e+00 -1.86390432e+01 2.05399749e+02 -16.3747 -9.3431 -5.2290 -0.0023 -0.0015 0.0006 4.9535 11.5022 19.1137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.8885 11.2772 19.1016 29.3152 34.9166 38.5581 44.6070 53.8215 71.2650 108.6636 142.4997 145.5714 154.4218 169.4548 177.4494 210.7835 215.7286 234.9783 239.4313 266.0906 279.7579 290.9698 328.6600 361.4797 373.6372 425.4779 445.4070 504.7972 513.2286 518.8229 522.1860 550.9434 568.3241 581.3363 626.0194 629.7647 647.3723 671.3057 688.6666 700.5111 707.7884 744.7562 761.8088 785.2480 790.4078 794.3132 809.4713 828.4155 855.6066 908.9830 913.3495 928.3642 950.0403 954.6276 976.4567 996.8453 997.6417 1025.6161 1028.6426 1032.4743 1036.8785 1057.2171 1067.4116 1078.9863 1114.3765 1134.5337 1164.2319 1180.0498 1196.0095 1218.1934 1224.9889 1236.5792 1239.1066 1240.2278 1255.5695 1266.6554 1271.2270 1282.4340 1289.9724 1301.2382 1312.4126 1319.8125 1325.8210 1346.5669 1355.0998 1380.2245 1393.6782 1396.7172 1401.3255 1428.4489 1442.0625 1456.8180 1458.9596 1459.9995 1462.6742 1469.2264 1471.2529 1483.9218 1483.9852 1539.5068 1580.2911 1633.4881 2983.7872 2984.3415 2985.3455 3005.6394 3012.9589 3015.2181 3021.9690 3034.8846 3049.8589 3066.8432 3073.6031 3078.5679 3079.6218 3092.1668 3096.9343 3100.8610 3105.3983 3159.8462 3228.1812 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