Gaussian 09 GINC-KIMIK2024 CBGUSER 000243978 EM64L-G09RevD.01 19-Jan-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 192.19609999999994 0 1 AuxInfo=1/0/N:13,14,12,7,8,9,10,4,11,6,5,3,2,1/E:(1,2)(4,5)(6,7)/rA:36SNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s4;s5s7;s5s8;s1s2s3;s5;s6;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20027.inp" -scrdir="/scratch/" chk=000243978.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 000243978 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 5 11 6 11 24 11 35 36 6 7 8 15 9 10 12 13 14 9 16 17 10 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 1.8581 1.866 1.4965 1.465 1.0285 1.4729 1.0181 1.0207 1.5732 1.5387 1.5443 1.1241 1.5311 1.5301 1.5273 1.5394 1.5511 1.5322 1.1064 1.1116 1.5332 1.1079 1.1083 1.1109 1.1111 1.109 1.1102 1.1263 1.0992 1.0987 1.0966 1.0939 1.0979 1.0956 1.0939 1.0938 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 11 11 11 35 6 6 6 7 7 8 1 1 1 9 9 10 2 2 2 4 4 13 4 4 4 9 9 16 4 4 4 10 10 18 5 5 5 7 7 20 5 5 5 8 8 22 1 1 1 2 2 3 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 24 24 35 36 36 7 8 15 8 15 15 9 10 12 10 12 12 4 13 14 13 14 14 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 2 3 25 3 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 106.0217 119.1762 111.2979 112.4207 112.9117 110.5836 106.7564 116.2467 112.3474 104.6893 111.1476 104.6592 106.7761 110.8583 108.0857 102.4875 112.4111 111.6423 110.864 115.416 108.4233 105.1639 111.6587 107.4908 108.2837 116.1567 110.3854 107.1202 109.2708 108.2756 105.006 114.5474 108.8462 110.9507 108.4239 108.8601 104.7252 113.4049 109.5529 111.3023 108.2706 110.1409 103.6752 113.9241 110.2297 108.4511 109.1135 109.3553 105.4157 110.8517 103.5406 109.4012 111.9121 111.8373 108.9574 111.928 112.3789 111.5103 106.4522 107.3231 106.9108 111.4756 110.5238 112.3666 107.5215 107.9388 106.774 111.3247 112.4314 110.843 107.5941 107.1175 107.2773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 11 11 11 5 5 5 11 11 11 24 24 24 6 6 6 24 24 24 35 35 35 36 36 36 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 10 10 10 2 2 2 4 4 4 14 14 14 2 2 2 4 4 4 13 13 13 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 11 11 11 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 10 12 2 3 25 4 13 14 4 13 14 1 3 25 1 3 25 1 2 25 1 2 25 2 13 14 2 13 14 2 13 14 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 20 21 5 20 21 5 20 21 5 22 23 5 22 23 5 22 23 25.739 -97.8773 144.9892 79.1378 -160.6976 -44.6521 65.5057 -60.5793 -176.2297 -67.8487 166.0662 50.4159 -98.2925 146.6665 24.0904 34.5808 -80.4601 156.9637 -53.667 65.7727 -170.0262 -173.2095 -53.7698 70.4313 -88.921 35.4937 154.1176 40.6926 165.1074 -76.2688 156.1844 -79.4008 39.223 77.4512 -47.6315 -161.428 -52.7348 -177.8175 68.3859 -167.6372 67.2801 -46.5164 -118.95 119.5148 4.7886 13.248 -108.2872 136.9866 126.8272 5.292 -109.4342 -103.7396 135.1796 21.1148 17.3573 -103.7234 142.2118 142.6742 21.5935 -92.4713 66.4118 -56.6304 -171.5662 -56.2612 -179.3035 65.7607 177.9979 54.9557 -59.9801 -63.039 56.6915 176.7179 55.6607 175.3912 -64.5824 -178.1697 -58.4392 61.5872 -175.3792 -55.8589 63.3024 56.3762 175.8966 -64.9421 -61.774 57.7463 176.9076 170.0618 -69.1276 50.9368 -66.4593 54.3513 174.4157 54.3152 175.1258 -64.8098 36.5932 158.3926 -88.8848 162.2422 -75.9585 36.7641 -83.9093 37.8901 150.6126 39.4928 163.1415 -82.0292 161.259 -75.0923 39.737 -85.3559 38.2927 153.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8778 NPrTT= 42554 LenC2= 8438 LenP2D= 28102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.27D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 97 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00241 0.00251 0.00309 0.00398 0.00482 0.00566 0.00700 0.01012 0.01431 0.01703 0.01946 0.02206 0.02614 0.03403 0.03829 0.04076 0.04228 0.04626 0.04770 0.04829 0.04952 0.05100 0.05224 0.05375 0.05424 0.05522 0.05537 0.05575 0.05604 0.05660 0.05695 0.05989 0.06315 0.07051 0.07961 0.08191 0.08398 0.08594 0.08599 0.08944 0.09204 0.09321 0.09869 0.10493 0.10947 0.11540 0.12526 0.12876 0.13501 0.14738 0.15126 0.15508 0.15919 0.15977 0.15978 0.15991 0.16063 0.16109 0.16116 0.16161 0.16370 0.17832 0.18509 0.18631 0.20093 0.20856 0.23624 0.26085 0.26578 0.27364 0.27880 0.28317 0.28604 0.29052 0.29853 0.30364 0.31020 0.31257 0.32238 0.32459 0.32504 0.32602 0.32752 0.32792 0.32958 0.33023 0.33258 0.33796 0.33869 0.33933 0.34107 0.34167 0.34312 0.34364 0.34495 0.35053 0.38402 0.39216 0.44318 0.53174 0.53804 RFO step: Lambda=-2.06082580D-07. 1 2 0.00059657 0.00000072 0.00000182 0.00000170 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 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 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 D111 D112 D113 D114 3.66893 3.79363 2.81095 2.68589 1.93637 2.74178 1.92951 1.92797 3.00937 2.94692 2.96450 2.09849 2.94083 2.92432 2.91771 2.93397 2.93781 2.93889 2.08932 2.09506 2.92254 2.09095 2.09036 2.09661 2.08777 2.09171 2.10069 2.09085 2.08686 2.08874 2.09508 2.09013 2.08693 2.08710 2.08633 2.09037 2.08868 1.83984 2.16683 2.02392 1.97481 2.00663 2.04056 2.03878 2.05703 1.95982 1.79380 1.93548 1.81613 1.88154 1.95725 1.90104 1.81961 1.91449 1.93325 1.93657 2.02130 1.90239 1.83333 1.93861 1.87374 1.88723 2.05657 1.92845 1.84225 1.91509 1.86871 1.83773 1.98775 1.92724 1.91074 1.90255 1.86653 1.86414 1.98370 1.87811 1.92178 1.88005 1.95479 1.83732 1.96968 1.90846 1.88480 1.90611 1.92601 1.86583 2.04733 1.77122 1.79989 1.90712 1.91000 2.02930 1.93655 1.94385 1.91796 1.88406 1.89324 1.88662 1.93720 1.91216 1.95622 1.89449 1.88215 1.87967 1.92795 1.94366 1.92530 1.88371 1.88886 1.89282 0.49618 -1.62624 2.58867 1.31037 -2.89697 -0.78966 0.96652 -1.23406 3.03016 -1.63688 2.44572 0.42676 -1.55936 2.72198 0.48173 1.05724 -0.94460 3.09833 -2.99742 -0.82391 1.34810 0.79682 2.97033 -1.14084 -1.50056 0.68154 2.74145 0.78132 2.96342 -1.25985 2.79861 -1.30248 0.75743 1.46333 -0.75696 -2.73526 -0.82961 -3.04990 1.25499 -2.84819 1.21470 -0.76360 -2.22452 1.91146 -0.13617 0.11759 -2.02962 2.20594 2.09517 -0.05204 -2.09967 -1.73267 2.47034 0.47658 0.38202 -1.69815 2.59127 2.52563 0.44546 -1.54831 1.05200 -1.07322 -3.09742 -1.09623 3.06174 1.03753 3.04532 0.92010 -1.10411 -1.16827 0.93105 3.02118 0.94034 3.03965 -1.15340 3.07108 -1.11279 0.97735 3.10012 -1.09112 0.99439 0.85267 2.94462 -1.25306 -1.19905 0.89290 2.97841 3.00018 -1.19002 0.91265 -1.12219 0.97079 3.07346 0.97077 3.06376 -1.11676 0.56614 2.64521 -1.62567 2.79284 -1.41128 0.60103 -1.50450 0.57457 2.58687 0.82873 2.95527 -1.28173 2.98936 -1.16729 0.87890 -1.28444 0.84210 2.88829 0.00003 -0.00002 0.00000 0.00008 0.00001 -0.00003 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00008 0.00002 0.00001 -0.00004 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00002 0.00000 -0.00002 -0.00001 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-0.00046 -0.00055 -0.00057 -0.00034 -0.00043 -0.00045 0.00028 0.00064 0.00053 0.00045 0.00081 0.00070 0.00072 0.00108 0.00097 -0.00039 -0.00064 -0.00053 -0.00029 -0.00054 -0.00044 -0.00049 -0.00074 -0.00064 -0.00020 -0.00019 -0.00025 -0.00055 -0.00055 -0.00061 -0.00044 -0.00043 -0.00049 -0.00048 -0.00048 -0.00044 -0.00046 -0.00047 -0.00043 -0.00045 -0.00045 -0.00041 -0.00018 -0.00015 -0.00021 -0.00029 -0.00026 -0.00032 -0.00027 -0.00024 -0.00030 -0.00072 -0.00110 -0.00091 -0.00072 -0.00109 -0.00091 -0.00090 -0.00128 -0.00109 0.00027 0.00060 0.00049 0.00033 0.00065 0.00055 0.00041 0.00073 0.00063 0.00031 -0.00020 -0.00007 0.00062 0.00015 0.00015 0.00049 0.00001 -0.00014 0.00003 -0.00004 0.00002 -0.00002 -0.00008 -0.00009 -0.00004 0.00004 0.00010 -0.00002 0.00001 0.00004 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00005 0.00039 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00006 0.00054 -0.00045 -0.00073 -0.00137 -0.00114 -0.00019 -0.00019 0.00012 0.00007 0.00007 0.00019 -0.00027 0.00029 -0.00050 0.00002 0.00014 0.00030 -0.00007 0.00008 0.00005 -0.00001 0.00003 -0.00008 0.00019 -0.00014 0.00013 0.00005 -0.00017 -0.00009 -0.00013 0.00009 -0.00011 0.00016 -0.00010 0.00010 -0.00011 -0.00022 0.00004 -0.00018 0.00023 0.00025 0.00004 0.00024 -0.00023 0.00001 -0.00001 -0.00006 -0.00006 -0.00072 0.00004 -0.00027 -0.00023 0.00133 0.00006 -0.00006 0.00011 0.00002 -0.00002 -0.00011 -0.00002 0.00006 0.00013 0.00000 -0.00014 -0.00004 0.00001 0.00008 -0.00007 -0.00007 0.00014 -0.00010 0.00048 0.00043 0.00020 -0.00044 -0.00131 -0.00013 0.00060 0.00059 0.00063 0.00064 0.00064 0.00067 -0.00035 0.00082 -0.00052 -0.00013 0.00104 -0.00030 -0.00184 -0.00245 -0.00199 0.00323 0.00262 0.00308 -0.00009 -0.00004 -0.00013 -0.00038 -0.00033 -0.00041 -0.00017 -0.00012 -0.00020 0.00002 -0.00008 0.00002 0.00042 0.00032 0.00041 0.00012 0.00002 0.00012 -0.00019 -0.00038 -0.00049 -0.00057 -0.00076 -0.00087 -0.00034 -0.00053 -0.00064 -0.00026 0.00018 -0.00001 -0.00006 0.00038 0.00019 0.00043 0.00087 0.00068 -0.00028 -0.00050 -0.00044 -0.00016 -0.00038 -0.00031 -0.00055 -0.00077 -0.00070 -0.00090 -0.00088 -0.00098 -0.00144 -0.00142 -0.00152 -0.00111 -0.00108 -0.00119 -0.00093 -0.00090 -0.00083 -0.00090 -0.00087 -0.00080 -0.00088 -0.00085 -0.00078 -0.00088 -0.00090 -0.00101 -0.00092 -0.00094 -0.00105 -0.00096 -0.00098 -0.00109 -0.00011 -0.00058 -0.00026 -0.00010 -0.00056 -0.00024 -0.00026 -0.00073 -0.00041 0.00045 0.00080 0.00073 0.00061 0.00095 0.00088 0.00075 0.00110 0.00103 3.66924 3.79343 2.81088 2.68651 1.93653 2.74194 1.93001 1.92799 3.00923 2.94695 2.96446 2.09851 2.94081 2.92424 2.91761 2.93393 2.93785 2.93900 2.08931 2.09507 2.92257 2.09092 2.09039 2.09663 2.08779 2.09171 2.10074 2.09124 2.08685 2.08876 2.09510 2.09012 2.08694 2.08714 2.08631 2.09034 2.08868 1.83985 2.16678 2.02446 1.97437 2.00590 2.03919 2.03763 2.05684 1.95964 1.79392 1.93555 1.81620 1.88173 1.95699 1.90133 1.81912 1.91451 1.93338 1.93687 2.02123 1.90247 1.83338 1.93860 1.87377 1.88715 2.05675 1.92832 1.84238 1.91514 1.86854 1.83764 1.98761 1.92733 1.91062 1.90271 1.86643 1.86425 1.98359 1.87789 1.92182 1.87987 1.95501 1.83757 1.96972 1.90870 1.88457 1.90612 1.92600 1.86577 2.04727 1.77050 1.79992 1.90684 1.90976 2.03063 1.93660 1.94379 1.91806 1.88408 1.89322 1.88651 1.93718 1.91223 1.95636 1.89449 1.88200 1.87963 1.92796 1.94374 1.92523 1.88365 1.88900 1.89272 0.49666 -1.62581 2.58887 1.30993 -2.89828 -0.78979 0.96712 -1.23347 3.03079 -1.63624 2.44636 0.42743 -1.55971 2.72280 0.48121 1.05711 -0.94357 3.09803 -2.99926 -0.82636 1.34611 0.80005 2.97295 -1.13776 -1.50065 0.68150 2.74132 0.78094 2.96309 -1.26027 2.79844 -1.30259 0.75723 1.46336 -0.75704 -2.73524 -0.82918 -3.04958 1.25540 -2.84807 1.21472 -0.76348 -2.22470 1.91108 -0.13666 0.11702 -2.03038 2.20507 2.09483 -0.05257 -2.10031 -1.73293 2.47052 0.47656 0.38197 -1.69777 2.59147 2.52606 0.44633 -1.54762 1.05172 -1.07372 -3.09786 -1.09638 3.06136 1.03722 3.04477 0.91933 -1.10481 -1.16917 0.93017 3.02020 0.93889 3.03824 -1.15491 3.06997 -1.11387 0.97616 3.09919 -1.09202 0.99356 0.85177 2.94375 -1.25386 -1.19993 0.89205 2.97763 2.99930 -1.19092 0.91164 -1.12311 0.96985 3.07241 0.96981 3.06278 -1.11785 0.56604 2.64464 -1.62593 2.79274 -1.41184 0.60078 -1.50476 0.57384 2.58646 0.82918 2.95607 -1.28100 2.98996 -1.16634 0.87978 -1.28369 0.84320 2.88932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.003054 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.068060e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 5 11 6 11 24 11 35 36 6 7 8 15 9 10 12 13 14 9 16 17 10 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 1.9415 2.0075 1.4875 1.4213 1.0247 1.4509 1.0211 1.0202 1.5925 1.5594 1.5687 1.1105 1.5562 1.5475 1.544 1.5526 1.5546 1.5552 1.1056 1.1087 1.5465 1.1065 1.1062 1.1095 1.1048 1.1069 1.1116 1.1064 1.1043 1.1053 1.1087 1.1061 1.1044 1.1044 1.104 1.1062 1.1053 -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 = 0.0001|-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 = 0.0001|-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 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 5 6 6 11 11 11 35 6 6 6 7 7 8 1 1 1 9 9 10 2 2 2 4 4 13 4 4 4 9 9 16 4 4 4 10 10 18 5 5 5 7 7 20 5 5 5 8 8 22 1 1 1 2 2 3 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 24 24 35 36 36 7 8 15 8 15 15 9 10 12 10 12 12 4 13 14 13 14 14 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 2 3 25 3 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 105.415 124.1504 115.9622 113.1485 114.9714 116.9157 116.8134 117.859 112.2897 102.777 110.895 104.0567 107.8041 112.1424 108.9217 104.2561 109.692 110.7668 110.9571 115.8117 108.9989 105.0421 111.0743 107.3573 108.1305 117.8327 110.4922 105.5531 109.7264 107.0693 105.2943 113.8894 110.4225 109.4772 109.0078 106.9445 106.8076 113.6576 107.6077 110.1101 107.7187 112.0011 105.2706 112.8542 109.3465 107.9911 109.212 110.3522 106.904 117.3036 101.4836 103.1259 109.2698 109.4348 116.2705 110.9559 111.3744 109.8907 107.9486 108.4747 108.0954 110.9931 109.5589 112.0834 108.5465 107.839 107.6971 110.4636 111.3636 110.3114 107.9288 108.2236 108.4505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D111 D112 D113 11 11 11 5 5 5 11 11 11 24 24 24 6 6 6 24 24 24 35 35 35 36 36 36 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 10 10 10 2 2 2 4 4 4 14 14 14 2 2 2 4 4 4 13 13 13 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 11 11 11 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 10 12 2 3 25 4 13 14 4 13 14 1 3 25 1 3 25 1 2 25 1 2 25 2 13 14 2 13 14 2 13 14 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 5 20 21 5 20 21 5 20 21 5 22 23 5 22 23 5 22 28.4289 -93.1766 148.3199 75.0787 -165.984 -45.2441 55.3776 -70.7066 173.6153 -93.7864 140.1294 24.4513 -89.345 155.9581 27.6009 60.5752 -54.1218 177.521 -171.7393 -47.2064 77.2404 45.6547 170.1876 -65.3656 -85.9758 39.0493 157.0736 44.7663 169.7914 -72.1844 160.3485 -74.6265 43.3978 83.8429 -43.3705 -156.7186 -47.5329 -174.7463 71.9056 -163.1894 69.5972 -43.751 -127.4554 109.5183 -7.8022 6.7377 -116.2886 126.3908 120.0446 -2.9817 -120.3022 -99.2748 141.5401 27.3059 21.8884 -97.2968 148.4691 144.7079 25.5228 -88.7114 60.2754 -61.4907 -177.4692 -62.8092 175.4247 59.4462 174.4839 52.7178 -63.2607 -66.9369 53.3451 173.1011 53.8772 174.1592 -66.0847 175.9598 -63.7581 55.9979 177.624 -62.5163 56.9744 48.8545 168.7142 -71.7951 -68.7003 51.1594 170.6502 171.8978 -68.183 52.2913 -64.297 55.6222 176.0965 55.6211 175.5403 -63.9854 32.4377 151.5595 -93.1439 160.0179 -80.8603 34.4363 -86.2015 32.9203 148.2168 47.4826 169.3246 -73.4376 171.2775 -66.8806 50.3572 -73.593 48.249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.19609999999994 AuxInfo=1/0/N:13,14,12,7,8,9,10,4,11,6,5,3,2,1/E:(1,2)(4,5)(6,7)/rA:36SNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s4;s5s7;s5s8;s1s2s3;s5;s6;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752136 0.000000 2.634065 2.434325 0.000000 3.641875 2.595283 4.667105 0.000000 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4.230319 5.323685 3.511404 2.178258 4.444716 3.852867 2.166576 3.502657 1.109045 4.230826 2.730147 5.715063 5.176757 4.232037 4.941339 3.948033 2.585108 2.357118 4.075096 4.281845 0.000000 3.735231 4.709134 6.048942 3.021198 2.156154 4.404499 2.873676 2.170541 2.822362 1.110173 4.715778 2.743112 5.418198 5.261529 3.513074 3.955016 2.541970 2.361523 3.043287 3.093095 3.876417 1.765514 0.000000 2.751813 1.028487 2.851955 2.896377 3.661106 2.101273 3.987410 2.744707 4.088354 3.577232 2.086451 5.005935 3.364684 2.551552 3.702748 4.517376 4.841226 3.580002 1.945465 5.192115 4.056102 3.806306 4.600174 0.000000 2.479282 2.154585 2.125022 3.219397 3.032752 2.671399 3.053906 3.903579 2.536638 4.036630 1.126303 4.144570 2.632753 4.128685 4.214290 3.121550 4.134604 4.967896 3.927934 3.437003 1.725592 4.717175 4.812832 3.001247 0.000000 2.850772 5.246805 4.913175 5.033981 2.189675 5.678575 4.249529 4.744460 2.773107 3.487436 4.179856 1.099175 6.165871 7.069392 6.011211 4.911194 4.567939 5.594622 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74103 1.22736 0.97763 1.00801 1.06433 0.84681 1.79490 1.79682 1.80526 0.21161 0.21156 0.21028 0.65315 0.67589 0.78301 0.45313 0.52405 0.78032 1.15937 0.83091 0.83090 0.75258 1.13086 0.98266 0.93718 0.32644 0.17803 0.11466 1.15938 0.83099 0.84108 0.76286 1.05958 0.96428 1.04248 0.32520 0.23155 0.27879 1.17434 0.81403 0.71921 0.59631 0.87006 0.88602 0.85579 0.03871 0.07121 -0.04201 1.17440 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3.735198 1.592489 3.904810 0.000000 3.816929 3.499878 4.987782 1.559441 2.604378 2.699786 0.000000 3.244116 3.029565 4.791951 1.568744 2.577888 2.625275 2.576399 0.000000 2.910140 3.752569 4.518712 2.667420 1.556222 3.554920 1.555195 3.067884 0.000000 2.848287 3.945319 5.118146 2.611087 1.547484 3.813098 2.756734 1.546540 2.537618 0.000000 2.007503 1.421311 1.450890 3.224227 3.141906 2.570298 3.550364 3.515469 3.207893 3.881282 0.000000 2.762201 5.176142 5.300690 4.500847 1.543984 5.442496 3.861469 3.936059 2.551392 2.547105 4.366536 0.000000 4.797881 2.475252 4.195244 2.593198 4.784137 1.552593 3.031303 3.985509 3.958153 4.983131 3.191583 6.240086 0.000000 4.962753 2.414496 4.695564 2.535749 5.117079 1.554620 3.953113 3.165446 4.969225 4.644088 3.791753 6.652436 2.515866 0.000000 4.802171 3.446219 5.613046 1.110473 3.972057 2.133394 2.122784 2.181609 3.523849 3.322442 4.254344 5.385791 2.860479 2.517529 0.000000 4.521628 3.778437 5.199616 2.204867 3.524258 2.859125 1.105623 3.538850 2.191294 3.853700 3.843942 4.708215 2.583305 4.139796 2.523237 0.000000 4.588720 4.480905 6.040374 2.141988 3.038151 3.556703 1.108657 2.855591 2.158690 2.843475 4.595762 4.054120 3.917059 4.571545 2.271703 1.760163 0.000000 4.272510 3.888460 5.788459 2.212833 3.516644 3.288637 3.292588 1.106481 3.994861 2.175032 4.558481 4.718609 4.634080 3.377854 2.295118 4.212834 3.267461 0.000000 2.846162 2.498305 4.132470 2.200403 2.898515 2.583326 3.351379 1.106169 3.619785 2.147688 3.064259 4.241119 4.095429 2.962912 2.916054 4.214619 3.846109 1.776441 0.000000 3.770134 4.858559 5.513059 3.528613 2.167338 4.569586 2.167911 3.875995 1.109479 3.075130 4.266771 2.529266 4.834868 5.949764 4.205856 2.643022 2.297929 4.663998 4.557740 0.000000 2.848189 3.597395 3.918145 3.221908 2.196520 3.646712 2.219585 3.806363 1.104800 3.437335 2.769850 3.043191 3.773657 5.176080 4.141515 2.420763 3.046786 4.823648 4.132059 1.759886 0.000000 3.017203 4.491108 5.442568 3.546681 2.180548 4.583885 3.856902 2.177978 3.497840 1.106883 4.397109 2.725534 5.883409 5.235492 4.219519 4.948247 3.920748 2.546839 2.392955 3.976983 4.304620 0.000000 3.837094 4.831277 6.104915 2.981324 2.166357 4.433671 2.798131 2.196215 2.742808 1.111637 4.799656 2.791697 5.446410 5.233348 3.421111 3.874579 2.448498 2.459618 3.070622 2.916045 3.805546 1.782269 0.000000 3.154892 1.024685 2.560187 3.161097 4.175561 2.144096 4.272024 3.162253 4.499735 4.160391 2.053087 5.558357 3.322777 2.461314 3.909015 4.679573 5.158168 3.873698 2.328604 5.604709 4.444783 4.481400 5.131236 0.000000 2.502614 2.071428 2.179523 3.166828 3.086091 2.686163 3.043527 3.814147 2.643446 4.044564 1.106431 4.259284 2.844631 4.141886 4.160846 3.113345 4.131223 4.879450 3.668364 3.620724 1.954271 4.757637 4.781656 2.957489 0.000000 2.987667 5.475439 5.215020 5.088320 2.196142 5.854019 4.267685 4.763229 2.759588 3.512453 4.439455 1.104321 6.447260 7.193821 6.026269 4.922716 4.585868 5.643182 5.000499 2.618816 2.878538 3.769068 3.776478 5.952986 4.180128 0.000000 2.857988 5.537316 5.504784 5.105853 2.202176 5.972594 4.730584 4.245881 3.521332 2.843237 4.747444 1.105314 6.939236 7.047307 6.000562 5.645638 4.925457 4.942870 4.359551 3.618750 3.971040 2.569534 3.229171 5.733279 4.868991 1.787050 0.000000 3.778819 5.918978 6.294795 4.772632 2.185822 5.945617 3.970498 4.237309 2.844267 2.759384 5.244544 1.108669 6.693117 7.112467 5.494397 4.821673 3.860604 4.846377 4.768569 2.444244 3.549102 2.996917 2.544238 6.338131 5.033832 1.795721 1.792234 0.000000 5.612422 3.444800 5.278746 2.759162 5.267607 2.205521 3.065388 4.282778 4.289211 5.303172 4.190866 6.697516 1.106052 2.838727 2.617747 2.442658 3.704099 4.746107 4.615933 5.006553 4.271431 6.273959 5.562763 4.228119 3.758435 6.961406 7.467269 6.987270 0.000000 5.391264 2.738916 4.233732 3.542400 5.679167 2.185900 4.122518 4.800168 4.952580 5.890457 3.561601 7.137144 1.104353 2.669542 3.758535 3.663914 5.015479 5.408581 4.715682 5.863191 4.647378 6.709510 6.441759 3.426546 3.371509 7.299570 7.771046 7.672931 1.794431 0.000000 4.513077 2.732979 3.907084 2.959581 4.485386 2.218038 2.870767 4.321645 3.468794 5.013105 2.924230 5.814634 1.104448 3.496338 3.447530 2.258867 3.854665 5.130073 4.470393 4.276220 3.038423 5.952874 5.461595 3.722470 2.235697 5.849937 6.595283 6.294877 1.786505 1.783520 0.000000 5.836740 3.389534 5.687756 2.802148 5.700983 2.199058 4.106975 3.633098 5.369032 5.117169 4.697104 7.226129 2.719921 1.104036 2.329982 4.161774 4.536552 3.624392 3.709589 6.238281 5.662036 5.792811 5.504142 3.553319 4.867985 7.797082 7.703596 7.547820 2.593812 2.922513 3.784622 0.000000 4.849973 2.741805 4.939905 2.742474 5.026001 2.212099 4.291272 2.783506 5.191750 4.302190 4.066186 6.502713 3.496617 1.106177 2.757228 4.724967 4.791485 2.785413 2.419953 6.165610 5.540885 4.697089 4.938020 2.441123 4.604775 7.168480 6.747721 6.955516 3.824442 3.726231 4.380688 1.787293 0.000000 5.414005 2.592113 4.585152 3.514668 5.881062 2.198046 4.835044 4.124012 5.736050 5.555454 3.989226 7.407278 2.788054 1.105281 3.579959 4.898262 5.556153 4.395759 3.722015 6.762224 5.770090 6.084201 6.234052 2.493050 4.422710 7.862431 7.762935 7.966823 3.266042 2.483594 3.757759 1.789906 1.794203 0.000000 3.679261 2.548864 1.021054 5.021817 5.181518 3.861161 5.476667 5.381694 5.210292 5.907542 2.097250 6.251938 4.079628 4.657290 5.908478 5.529825 6.561369 6.321827 4.712669 6.219287 4.557432 6.289168 6.870580 2.749518 2.657111 6.154482 6.503073 7.212563 5.185205 3.855691 3.865053 5.620604 5.039791 4.324861 0.000000 2.746484 3.272004 1.020239 5.324283 4.451098 4.616247 5.479927 5.399622 4.736680 5.460164 2.118049 5.168123 5.022076 5.666041 6.369705 5.711788 6.505782 6.435858 4.780526 5.619126 4.041988 5.709530 6.430580 3.491032 2.613671 4.912685 5.310798 6.217564 6.082879 5.119662 4.574789 6.646100 5.869640 5.600525 1.738750 0.000000 0.8234652 0.5685915 0.4358357 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 42554 LenC2= 8405 LenP2D= 27818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.47D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -938.698108434423 -938.787551173219 -0.089442738796 -939.059021322616 -0.271470149397 -939.063709628663 -0.004688306048 -939.071828442429 -0.008118813766 -939.072036208125 -0.000207765695 -939.072057412637 -0.000021204512 -939.072058201634 -0.000000788997 -939.072460643204 -0.000402441570 -939.072462944459 -0.000002301255 -939.072462908369 0.000000036090 -939.072463017693 -0.000000109324 -939.072463022070 -0.000000004376 -939.072463022560 -0.000000000490 -939.072463022596 -0.000000000035 -939.072463022576 0.000000000019 -939.072463023 16 9.356377669373e+02 -4.558815993810e+03 1.506309237594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.90661539e-01 1.11317386e+00 -5.27640080e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010774098 -0.030366965 -0.011353145 -0.007400863 0.008467390 0.015920530 0.000263811 -0.001075049 0.006776908 -0.008520301 0.012957995 0.003970175 0.007140240 0.003905426 -0.001032601 -0.008589884 -0.003427201 -0.004847208 -0.000454873 0.009815756 0.006682452 -0.002593744 0.006520996 -0.012881329 0.003451097 0.000987873 0.017096823 0.007187019 0.010826086 -0.004090887 -0.012713861 -0.006573832 -0.000913258 0.010912739 -0.001098256 0.003020974 -0.002791093 -0.003300189 0.000152397 -0.002778244 -0.003725518 0.002652475 0.001798067 -0.007933387 0.001414887 0.000555772 0.001495846 -0.000938717 -0.000289069 -0.001441504 -0.001145896 0.001526085 -0.000803967 -0.000775569 0.001218208 0.000367162 0.001756036 0.000394864 0.000337454 -0.002777840 0.005208057 0.003209948 -0.002114665 0.000111496 -0.001544279 0.002369984 0.000284387 0.000793683 0.001834061 0.000231902 -0.003791601 0.000276548 -0.005432696 -0.005219307 -0.018825560 -0.001904817 -0.002244433 0.003012137 -0.000040776 -0.001459215 -0.005285925 0.002037442 0.007825049 0.001673330 -0.000697438 0.007416471 0.002280904 -0.003482877 -0.002753704 -0.002685685 0.002498872 -0.000463284 0.004448320 -0.000943101 0.007094993 0.003349890 0.004658559 0.001700879 -0.007273074 -0.002008440 -0.004928098 0.000693330 0.007003050 -0.002495697 -0.009624885 -0.006613687 0.000922478 0.007184085 0.030366965 0.006433519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.092686091388 -939.092703789069 -0.000017697681 -939.092703449149 0.000000339920 -939.092704224383 -0.000000775234 -939.092704236001 -0.000000011618 -939.092704239873 -0.000000003872 -939.092704239998 -0.000000000126 -939.092704240006 -0.000000000008 -939.092704240029 -0.000000000023 -939.092704240 9 9.350484493280e+02 -4.516399049410e+03 1.485705893239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 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 -88.033675 -13.984196 -13.973339 -9.972821 -9.942126 -9.926076 -9.896177 -9.889097 -9.888268 -9.885747 -9.884366 -9.881541 -9.880761 -9.876475 -7.634690 -5.657691 -5.653373 -5.644504 -0.851493 -0.784255 -0.752661 -0.710170 -0.672206 -0.663140 -0.622365 -0.613036 -0.602769 -0.558378 -0.547468 -0.525038 -0.499995 -0.463387 -0.445882 -0.429621 -0.420688 -0.408314 -0.404728 -0.394631 -0.379013 -0.374963 -0.358137 -0.355298 -0.342961 -0.338300 -0.330963 -0.324908 -0.321027 -0.308850 -0.306749 -0.297529 -0.291722 -0.284022 -0.272159 -0.255823 -0.250940 -0.234016 -0.187350 -0.173851 -0.158248 0.014702 0.026780 0.066140 0.078219 0.085837 0.094681 0.099948 0.104585 0.108540 0.119816 0.124777 0.132209 0.134315 0.137706 0.142668 0.151390 0.156099 0.160442 0.167114 0.172166 0.173533 0.178260 0.178637 0.188239 0.197522 0.202488 0.206819 0.208109 0.212295 0.221998 0.233434 0.239816 0.245207 0.250628 0.262121 0.277013 0.283821 0.289527 0.296376 0.306078 0.316032 0.321110 0.332813 0.345824 0.357738 0.367571 0.375319 0.383603 0.392149 0.398690 0.401579 0.419536 0.432494 0.442501 0.447169 0.455280 0.460721 0.479037 0.486083 0.505244 0.508902 0.515554 0.527857 0.542010 0.556386 0.559150 0.567270 0.583809 0.620729 0.625709 0.666044 0.675371 0.705611 0.720512 0.732550 0.764642 0.805773 0.815413 0.832814 0.877909 0.881930 0.905057 0.916368 0.950884 0.953647 0.963509 0.972812 1.003741 1.016853 1.023752 1.059110 1.073920 1.082961 1.094814 1.100136 1.115528 1.132738 1.137339 1.152787 1.165916 1.168795 1.179807 1.204139 1.210450 1.223869 1.245240 1.259863 1.303425 1.318096 1.346834 1.394233 1.411264 1.487616 1.539367 1.665324 5.201780 5.241926 5.352680 7.496398 22.468824 22.515584 22.551550 22.622607 22.628391 22.653699 22.666326 22.669349 22.690496 22.701986 22.738267 31.490093 31.539455 191.740315 121.096082 22.046526 22.048495 15.962308 15.962105 15.961147 15.958844 15.957406 15.957411 15.955532 15.957248 15.955881 15.957510 15.956185 18.392729 17.453121 17.460242 17.471699 1.755364 1.753777 1.377378 1.560657 1.436139 1.371902 1.434918 1.832814 1.403546 1.610148 1.409594 1.487550 1.375278 1.279614 1.234310 1.334084 1.165066 1.118999 1.184580 1.090231 1.207822 1.090899 1.055867 1.033906 1.150608 1.049490 1.149140 1.297436 1.184554 1.255055 1.279808 1.235311 1.270682 1.410630 1.405496 1.349091 1.394446 1.611613 1.696380 1.750864 1.918707 1.929849 2.076090 1.154053 1.156156 1.273743 1.219291 1.148500 1.154093 1.158346 1.352637 1.184101 1.070160 1.295056 1.193415 1.057052 1.207340 1.189387 1.226896 1.277053 1.365278 1.252851 1.295271 1.258957 1.388744 1.125794 1.349238 1.453513 1.196798 1.380740 1.302797 1.430725 1.184788 1.546326 1.489283 1.303978 1.403138 1.677954 1.349887 1.336229 1.616694 1.634806 1.607656 1.941865 1.570950 1.769252 1.756350 1.811938 1.689228 2.131966 2.096752 2.434994 2.112274 2.109457 2.481737 2.074271 2.310285 2.435668 2.286337 2.471242 2.185594 2.073461 2.102490 1.961136 2.053728 2.214798 2.192090 2.116115 1.946240 2.256381 2.035678 2.028813 2.237537 2.161093 2.024069 2.266895 2.288029 2.537345 2.549267 2.585221 2.823106 2.700167 2.979373 2.970481 3.120227 3.067025 3.065416 3.037339 3.056963 2.970981 2.887938 2.937411 2.799192 2.728695 2.963859 2.695753 2.747425 2.750322 2.681545 2.720347 2.748361 2.756116 2.746124 2.769293 2.764441 2.809871 2.724178 3.002726 2.717824 2.819881 2.941528 3.343315 3.206536 3.104811 3.823315 3.174694 13.872420 13.864750 13.868460 29.734428 57.421581 57.401747 57.409081 57.404481 57.400723 57.399904 57.394248 57.391224 57.388284 57.387662 57.373792 80.072332 80.072497 495.233707 9.350484493280D+02 PT24073.700S 2018-01-20T01:38:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.234845 -0.243584 -0.496191 0.016325 -0.062822 0.263667 -0.488543 -0.472642 -0.445345 -0.431576 -0.541566 -0.742304 -0.779483 -0.789135 0.185953 0.226749 0.196257 0.210258 0.201613 0.225527 0.223404 0.225916 0.195563 0.259649 0.247908 0.246340 0.228228 0.210320 0.221425 0.235351 0.213668 0.216518 0.230737 0.238299 0.270930 0.267738 0.00000 -9.92608 -9.89618 -9.88910 -9.88827 -9.88575 -9.88437 -9.88154 -9.88076 -9.87648 -7.63469 -5.65769 -5.65337 -5.64450 -0.85149 -0.78425 -0.75266 -0.71017 -0.67221 -0.66314 -0.62236 -0.61304 -0.60277 -0.55838 -0.54747 -0.52504 -0.50000 -0.46339 -0.44588 -0.42962 -0.42069 -0.40831 -0.40473 -0.39463 -0.37901 -0.37496 -0.35814 -0.35530 -0.34296 -0.33830 -0.33096 -0.32491 -0.32103 -0.30885 -0.30675 -0.29753 -0.29172 -0.28402 -0.27216 -0.25582 -0.25094 -0.23402 -0.18735 -0.17385 -0.15825 0.01470 0.02678 0.06614 0.07822 0.08584 0.09468 0.09995 0.10459 0.10854 0.11982 0.12478 0.13221 0.13431 0.13771 0.14267 0.15139 0.15610 0.16044 0.16711 0.17217 0.17353 0.17826 0.17864 0.18824 0.19752 0.20249 0.20682 0.20811 0.21230 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74107 1.22730 0.97848 1.00800 1.06262 0.88695 1.79396 1.79573 1.80473 0.21219 0.21235 0.21098 0.63401 0.65231 0.76712 0.50831 0.58890 0.82756 1.15921 0.83112 0.82124 0.72356 1.10434 0.98991 1.00001 0.30072 0.17239 0.18648 1.15920 0.83127 0.82141 0.75396 0.95915 0.90899 1.24026 0.18290 0.16525 0.59078 1.17438 0.81403 0.71942 0.61140 0.85999 0.88323 0.85035 0.02103 0.06159 -0.02305 1.17452 0.81397 0.71392 0.63990 0.85487 0.79159 0.85966 0.02401 0.09134 0.07012 1.17448 0.81399 0.73457 0.48636 0.86988 0.77732 0.86656 0.02593 -0.02032 0.00084 1.17429 0.81416 0.71889 0.67379 0.87952 0.88721 0.88941 0.09539 0.18852 0.15153 1.17429 0.81417 0.71917 0.65081 0.85537 0.92601 0.87570 0.10247 0.20022 0.15360 1.17431 0.81416 0.72159 0.63652 0.88935 0.89736 0.86546 0.14318 0.18251 0.12458 1.17433 0.81412 0.72388 0.62341 0.87268 0.87554 0.89915 0.12221 0.11444 0.19820 1.17450 0.81423 0.72754 0.71564 0.79019 0.80521 0.91734 0.13277 0.02166 0.23145 1.17428 0.81424 0.72578 0.70450 0.85308 0.92057 0.92623 0.12331 0.23616 0.25359 1.17426 0.81423 0.72551 0.70270 0.90924 0.91686 0.87802 0.23757 0.23435 0.15482 1.17425 0.81421 0.72375 0.71996 0.89251 0.91697 0.89839 0.19463 0.24665 0.20979 0.51926 0.30441 0.51669 0.26280 0.51570 0.29487 0.51714 0.27700 0.51171 0.26933 0.51404 0.26995 0.51675 0.25776 0.51292 0.26819 0.51337 0.30045 0.49809 0.20873 0.52044 0.24462 0.50965 0.25724 0.50969 0.26217 0.50991 0.28801 0.51104 0.27686 0.51047 0.26642 0.51361 0.27153 0.51131 0.26915 0.51221 0.24870 0.51014 0.26331 0.49589 0.21749 0.49546 0.21250 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 S N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.087433 -0.288964 -0.613184 0.027628 -0.033895 0.270380 -0.472697 -0.471821 -0.449010 -0.417953 -0.330522 -0.731728 -0.747571 -0.791108 0.176324 0.220501 0.189432 0.205858 0.218957 0.216007 0.225490 0.218886 0.186179 0.293180 0.234945 0.233109 0.228142 0.202082 0.212098 0.223114 0.214859 0.219545 0.239094 0.226552 0.286617 0.292040 0.00000 -6.27365685e-01 6.09421898e-01 6.25838802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5946 1.5490 1.5907 2.7336 -93.4061 -92.4325 -96.1710 4.1050 1.9046 -4.3633 0.5971 1.5707 -2.1678 4.1050 1.9046 -4.3633 -31.8321 3.3013 5.2590 -21.9557 10.6704 0.4985 -10.5684 12.2461 15.9690 -0.9825 -2133.0598 -1154.1129 -642.1215 75.2218 33.6900 81.2677 -77.7782 37.9479 -47.4996 -559.1404 -461.6886 -342.9619 -9.7958 7.3967 17.5563 0 -939.0927042 4.967E-9 3.843E-5 0.4439262,1.167775,-1.6117012,3.0519633,1.4160437,-3.2440379 C01 [X(C11H22N2S1)] -0.6273657 0.6094219 0.6258388 @ -0.000002257 -0.000094564 -0.000019325 -0.000085116 0.000083502 -0.000064419 0.000136402 -0.000001791 -0.000126460 -0.000004808 0.000016612 -0.000016615 0.000065214 0.000138833 0.000019951 0.000023666 -0.000007496 0.000039255 -0.000013746 -0.000001261 -0.000016212 -0.000003061 0.000012096 -0.000011313 -0.000019861 -0.000061286 0.000029862 -0.000028203 -0.000048743 0.000022384 0.000003467 -0.000126220 0.000100498 -0.000069308 -0.000052854 0.000012990 0.000025600 0.000009618 -0.000055295 0.000001220 0.000014570 0.000005665 -0.000006408 0.000006764 0.000004061 -0.000014411 0.000006170 -0.000003775 0.000011576 -0.000005485 0.000011220 0.000003288 -0.000001512 0.000004543 0.000005074 -0.000018174 0.000005488 0.000004024 0.000022470 -0.000013535 -0.000003561 -0.000015867 -0.000002974 0.000006542 0.000011679 -0.000004603 0.000011304 -0.000002342 0.000018546 0.000020082 -0.000024052 -0.000010937 0.000004785 0.000095136 0.000049395 0.000001626 0.000004627 0.000014664 0.000002339 -0.000007471 0.000007784 0.000005750 -0.000004940 0.000000291 0.000002621 0.000001118 -0.000001151 -0.000003948 0.000005052 -0.000003914 -0.000008142 -0.000001152 0.000004342 0.000008399 0.000002827 -0.000014227 -0.000005757 0.000004541 -0.000000797 0.000010162 -0.000002075 -0.000019580 -0.000067315 0.000010679 0.000021682 -0.000017238 0.000030991 0.000012509 192.19609999999994 AuxInfo=1/0/N:13,14,12,7,8,9,10,4,11,6,5,3,2,1/E:(1,2)(4,5)(6,7)/rA:36SNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s4;s5s7;s5s8;s1s2s3;s5;s6;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000243978 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19609999999994 0 1 AuxInfo=1/0/N:13,14,12,7,8,9,10,4,11,6,5,3,2,1/E:(1,2)(4,5)(6,7)/rA:36SNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s4;s5s7;s5s8;s1s2s3;s5;s6;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23725.inp" -scrdir="/scratch/" chk=000243978-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 000243978 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000640 0.000169 0.036252 0.011694 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.499049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.5519845696 192 436 192 59 59 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 36 36 36 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 0 192.19609999999994 AuxInfo=1/0/N:13,14,12,7,8,9,10,4,11,6,5,3,2,1/E:(1,2)(4,5)(6,7)/rA:36SNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s4;s5s7;s5s8;s1s2s3;s5;s6;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.944118 0.000000 2.700908 2.342286 0.000000 3.708874 2.609883 4.622122 0.000000 1.941515 3.736966 4.312603 3.011737 0.000000 3.839506 1.487492 3.735198 1.592489 3.904810 0.000000 3.816929 3.499877 4.987782 1.559441 2.604379 2.699786 0.000000 3.244116 3.029565 4.791951 1.568744 2.577888 2.625274 2.576399 0.000000 2.910140 3.752569 4.518713 2.667420 1.556222 3.554919 1.555195 3.067884 0.000000 2.848287 3.945319 5.118146 2.611087 1.547484 3.813099 2.756734 1.546540 2.537618 0.000000 2.007503 1.421311 1.450890 3.224227 3.141907 2.570298 3.550363 3.515469 3.207893 3.881283 0.000000 2.762202 5.176142 5.300690 4.500848 1.543984 5.442496 3.861469 3.936059 2.551392 2.547105 4.366536 0.000000 4.797882 2.475252 4.195245 2.593197 4.784138 1.552593 3.031303 3.985509 3.958153 4.983132 3.191583 6.240086 0.000000 4.962752 2.414496 4.695563 2.535749 5.117078 1.554620 3.953112 3.165445 4.969224 4.644088 3.791752 6.652435 2.515866 0.000000 4.802171 3.446219 5.613046 1.110473 3.972057 2.133394 2.122784 2.181608 3.523849 3.322442 4.254344 5.385790 2.860480 2.517530 0.000000 4.521628 3.778437 5.199616 2.204867 3.524259 2.859125 1.105623 3.538850 2.191294 3.853700 3.843941 4.708215 2.583304 4.139796 2.523237 0.000000 4.588720 4.480905 6.040375 2.141988 3.038152 3.556703 1.108658 2.855591 2.158690 2.843476 4.595762 4.054121 3.917059 4.571545 2.271703 1.760163 0.000000 4.272510 3.888460 5.788459 2.212834 3.516644 3.288637 3.292589 1.106481 3.994861 2.175032 4.558481 4.718609 4.634080 3.377854 2.295119 4.212834 3.267462 0.000000 2.846162 2.498306 4.132469 2.200404 2.898516 2.583326 3.351380 1.106170 3.619785 2.147689 3.064259 4.241119 4.095429 2.962912 2.916055 4.214619 3.846110 1.776442 0.000000 3.770134 4.858559 5.513059 3.528612 2.167338 4.569586 2.167911 3.875995 1.109479 3.075130 4.266770 2.529266 4.834868 5.949764 4.205855 2.643022 2.297929 4.663998 4.557740 0.000000 2.848190 3.597395 3.918146 3.221908 2.196520 3.646712 2.219585 3.806363 1.104800 3.437336 2.769851 3.043191 3.773657 5.176080 4.141515 2.420763 3.046786 4.823649 4.132060 1.759886 0.000000 3.017202 4.491107 5.442568 3.546681 2.180547 4.583884 3.856901 2.177977 3.497839 1.106883 4.397108 2.725533 5.883408 5.235492 4.219518 4.948247 3.920748 2.546838 2.392955 3.976983 4.304620 0.000000 3.837094 4.831276 6.104915 2.981324 2.166356 4.433670 2.798131 2.196214 2.742808 1.111636 4.799655 2.791697 5.446410 5.233347 3.421110 3.874579 2.448498 2.459618 3.070622 2.916045 3.805546 1.782268 0.000000 3.154892 1.024685 2.560187 3.161097 4.175562 2.144096 4.272024 3.162254 4.499736 4.160391 2.053087 5.558357 3.322777 2.461313 3.909016 4.679572 5.158168 3.873698 2.328603 5.604709 4.444784 4.481400 5.131235 0.000000 2.502614 2.071428 2.179524 3.166827 3.086092 2.686163 3.043526 3.814147 2.643447 4.044564 1.106431 4.259284 2.844631 4.141886 4.160846 3.113344 4.131223 4.879450 3.668364 3.620724 1.954272 4.757637 4.781656 2.957489 0.000000 2.987667 5.475439 5.215020 5.088320 2.196142 5.854019 4.267685 4.763229 2.759587 3.512453 4.439455 1.104321 6.447260 7.193821 6.026269 4.922716 4.585868 5.643182 5.000499 2.618816 2.878538 3.769067 3.776477 5.952986 4.180128 0.000000 2.857987 5.537316 5.504784 5.105853 2.202175 5.972593 4.730584 4.245881 3.521331 2.843237 4.747444 1.105314 6.939236 7.047306 6.000562 5.645638 4.925457 4.942870 4.359550 3.618750 3.971039 2.569534 3.229171 5.733279 4.868991 1.787050 0.000000 3.778819 5.918977 6.294795 4.772632 2.185821 5.945616 3.970498 4.237308 2.844267 2.759383 5.244544 1.108669 6.693117 7.112466 5.494397 4.821673 3.860604 4.846377 4.768568 2.444244 3.549102 2.996917 2.544238 6.338131 5.033832 1.795721 1.792233 0.000000 5.612422 3.444800 5.278747 2.759161 5.267607 2.205521 3.065387 4.282778 4.289210 5.303172 4.190866 6.697516 1.106052 2.838727 2.617747 2.442657 3.704098 4.746108 4.615933 5.006553 4.271431 6.273958 5.562763 4.228119 3.758435 6.961405 7.467268 6.987269 0.000000 5.391264 2.738915 4.233732 3.542400 5.679168 2.185901 4.122518 4.800168 4.952581 5.890458 3.561601 7.137144 1.104354 2.669542 3.758536 3.663915 5.015479 5.408581 4.715682 5.863191 4.647379 6.709510 6.441758 3.426545 3.371509 7.299570 7.771046 7.672931 1.794433 0.000000 4.513077 2.732979 3.907084 2.959581 4.485387 2.218038 2.870766 4.321645 3.468794 5.013106 2.924230 5.814635 1.104448 3.496338 3.447531 2.258867 3.854666 5.130074 4.470393 4.276220 3.038423 5.952873 5.461595 3.722470 2.235696 5.849937 6.595283 6.294877 1.786505 1.783520 0.000000 5.836740 3.389534 5.687757 2.802148 5.700983 2.199059 4.106975 3.633097 5.369033 5.117169 4.697104 7.226129 2.719922 1.104037 2.329983 4.161774 4.536552 3.624392 3.709590 6.238281 5.662037 5.792811 5.504142 3.553319 4.867985 7.797082 7.703596 7.547819 2.593812 2.922514 3.784623 0.000000 4.849973 2.741805 4.939905 2.742475 5.026002 2.212099 4.291272 2.783507 5.191751 4.302190 4.066186 6.502713 3.496617 1.106177 2.757228 4.724967 4.791485 2.785414 2.419953 6.165610 5.540886 4.697089 4.938020 2.441123 4.604775 7.168480 6.747721 6.955516 3.824442 3.726231 4.380688 1.787292 0.000000 5.414006 2.592113 4.585152 3.514668 5.881062 2.198046 4.835044 4.124012 5.736051 5.555455 3.989226 7.407278 2.788054 1.105281 3.579959 4.898262 5.556154 4.395760 3.722015 6.762224 5.770091 6.084201 6.234051 2.493050 4.422710 7.862431 7.762935 7.966823 3.266042 2.483594 3.757759 1.789906 1.794203 0.000000 3.679261 2.548864 1.021054 5.021817 5.181519 3.861161 5.476667 5.381694 5.210292 5.907542 2.097250 6.251938 4.079629 4.657290 5.908479 5.529825 6.561369 6.321827 4.712669 6.219287 4.557433 6.289168 6.870580 2.749519 2.657110 6.154482 6.503072 7.212563 5.185205 3.855691 3.865053 5.620604 5.039791 4.324862 0.000000 2.746484 3.272004 1.020240 5.324283 4.451098 4.616247 5.479927 5.399622 4.736680 5.460165 2.118049 5.168123 5.022077 5.666041 6.369706 5.711787 6.505782 6.435858 4.780526 5.619125 4.041988 5.709530 6.430580 3.491032 2.613671 4.912685 5.310797 6.217564 6.082879 5.119661 4.574789 6.646100 5.869641 5.600525 1.738749 0.000000 C11H22N2S 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 0 192.19609999999994 AuxInfo=1/0/N:13,14,12,7,8,9,10,4,11,6,5,3,2,1/E:(1,2)(4,5)(6,7)/rA:36SNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s4;s4;s5s7;s5s8;s1s2s3;s5;s6;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8234652 0.5685915 0.4358356 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= 8778 NPrTT= 42554 LenC2= 8405 LenP2D= 27818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.47D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -938.734594557977 -938.808114682695 -0.073520124718 -939.066521880189 -0.258407197495 -939.076351083837 -0.009829203647 -939.092025161879 -0.015674078043 -939.092458947740 -0.000433785861 -939.092488537338 -0.000029589598 -939.092491845903 -0.000003308565 -939.092592902115 -0.000101056212 -939.092594213218 -0.000001311103 -939.092594121986 0.000000091231 -939.092594296105 -0.000000174119 -939.092594299340 -0.000000003235 -939.092594299703 -0.000000000363 -939.092594299711 -0.000000000008 -939.092594299723 -0.000000000012 -939.092594300 16 9.350488708132e+02 -4.516398843928e+03 1.485705394246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257523. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 2.05D+02 5.65D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 3.70D+01 9.28D-01. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 9.25D-02 3.79D-02. 108 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 2.85D-05 5.09D-04. 45 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 1.69D-09 3.23D-06. 3 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 1.27D-13 2.73D-08. 1 vectors produced by pass 6 Test12= 7.85D-15 1.00D-09 XBig12= 1.22D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.810 6.158 148.884 1.013 -1.048 121.998 279.930 15.124 261.029 7.208 -9.475 209.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2983.100S 2018-01-20T01:51:50.000+01:00 -88.03370 -13.98422 -13.97335 -9.97284 -9.94212 -9.92606 -9.89618 -9.88907 -9.88824 -9.88575 -9.88438 -9.88154 -9.88077 -9.87647 -7.63471 -5.65771 -5.65339 -5.64452 -0.85150 -0.78426 -0.75265 -0.71017 -0.67220 -0.66314 -0.62236 -0.61305 -0.60277 -0.55838 -0.54747 -0.52504 -0.50000 -0.46339 -0.44588 -0.42962 -0.42069 -0.40830 -0.40473 -0.39463 -0.37901 -0.37496 -0.35813 -0.35530 -0.34296 -0.33830 -0.33097 -0.32491 -0.32103 -0.30885 -0.30675 -0.29753 -0.29173 -0.28403 -0.27216 -0.25582 -0.25094 -0.23402 -0.18736 -0.17387 -0.15826 0.01468 0.02677 0.06617 0.07821 0.08586 0.09468 0.09994 0.10458 0.10855 0.11982 0.12479 0.13221 0.13430 0.13771 0.14267 0.15138 0.15609 0.16045 0.16712 0.17217 0.17353 0.17826 0.17864 0.18824 0.19752 0.20249 0.20683 0.20811 0.21229 0.22199 0.23343 0.23980 0.24520 0.25062 0.26213 0.27702 0.28382 0.28952 0.29637 0.30608 0.31607 0.32109 0.33281 0.34582 0.35774 0.36758 0.37532 0.38359 0.39215 0.39868 0.40156 0.41953 0.43253 0.44250 0.44717 0.45527 0.46072 0.47903 0.48609 0.50525 0.50890 0.51557 0.52787 0.54200 0.55638 0.55916 0.56727 0.58386 0.62071 0.62584 0.66603 0.67536 0.70560 0.72053 0.73261 0.76461 0.80579 0.81542 0.83281 0.87791 0.88193 0.90506 0.91637 0.95089 0.95364 0.96351 0.97285 1.00373 1.01686 1.02376 1.05910 1.07393 1.08296 1.09481 1.10013 1.11552 1.13275 1.13734 1.15276 1.16591 1.16879 1.17981 1.20414 1.21044 1.22389 1.24523 1.25986 1.30343 1.31808 1.34686 1.39424 1.41130 1.48760 1.53936 1.66530 5.20175 5.24192 5.35267 7.49638 22.46883 22.51558 22.55155 22.62261 22.62839 22.65370 22.66633 22.66936 22.69050 22.70199 22.73827 31.49009 31.53944 191.74030 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 S N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.087487 -0.288956 -0.613096 0.027176 -0.033548 0.270940 -0.472546 -0.472022 -0.449050 -0.417956 -0.330945 -0.731711 -0.747722 -0.790925 0.176450 0.220428 0.189403 0.205881 0.219051 0.215913 0.225467 0.218894 0.186178 0.293183 0.235014 0.233097 0.228138 0.202062 0.212090 0.223083 0.214813 0.219509 0.239064 0.226498 0.286613 0.292044 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 S N N C C C C C C C C C C C 0.087487 0.004227 -0.034438 0.203627 -0.033548 0.270940 -0.062715 -0.047091 -0.007669 -0.012883 -0.095931 -0.068414 -0.097736 -0.105854 0.00000 7.10515978e-01 -6.04527990e-01 5.34654548e-01 1.71809622e+02 6.15828522e+00 1.48884434e+02 1.01315598e+00 -1.04770059e+00 1.21998149e+02 -23.1576 -12.8141 -0.0010 0.0012 0.0023 11.7828 65.8207 143.5598 150.0850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.2006 143.5369 150.0568 183.7709 197.6975 231.1046 240.4912 250.7919 254.1641 261.6543 279.6404 286.5049 305.9272 322.6742 327.6130 350.2601 365.5335 387.2780 400.0357 434.4077 456.4936 472.4178 487.7258 507.5295 541.9674 559.9903 571.9761 604.7367 647.9176 697.9503 755.9456 823.7873 846.7357 876.1033 912.6809 918.6903 925.0293 942.9672 950.6469 998.4056 1012.1165 1024.3774 1057.6126 1063.0058 1087.8340 1117.6393 1125.1664 1139.2297 1147.3526 1169.2526 1177.2836 1192.5297 1213.8728 1226.0398 1241.6391 1246.6094 1259.5421 1267.3996 1306.8575 1313.7367 1322.0597 1328.0534 1338.0107 1352.6232 1367.4467 1369.7989 1385.4019 1388.0640 1449.2526 1456.0995 1459.6828 1461.0381 1464.2834 1469.8748 1471.1246 1475.4257 1480.0822 1490.9058 1494.7611 1595.2707 2948.8507 2952.5666 2963.3062 2967.9768 2976.5679 2979.4544 2984.2169 2988.6580 2990.9800 3028.0555 3029.8570 3042.6787 3047.9320 3058.4462 3072.4077 3072.9522 3082.3777 3083.3088 3086.0519 3498.0104 3499.4856 3648.4733 3.2069 4.4113 2.7754 2.9550 3.3354 1.2345 1.3537 1.9832 1.5359 1.4775 1.6881 1.8806 1.7523 2.4386 2.2060 2.8621 2.7049 2.7563 2.7109 2.6217 1.9367 3.1086 1.9994 2.6496 3.7144 2.6208 1.8015 2.8868 2.1329 2.3391 2.4037 2.1187 2.1709 2.2448 2.0532 2.0112 1.6453 1.6734 1.8298 1.4181 1.5819 1.6314 2.2524 2.2399 1.8194 2.4304 2.4853 1.8579 1.6017 1.4987 2.2103 2.4226 2.2233 1.3540 1.4978 1.5842 2.0009 1.7397 1.3782 1.2772 1.3612 1.4479 1.3651 1.4403 1.2947 1.2115 1.2005 1.2092 1.0819 1.1196 1.0874 1.0559 1.0570 1.0710 1.1669 1.0607 1.0766 1.0882 1.0737 1.1126 1.0675 1.0761 1.0421 1.0641 1.0354 1.0370 1.0639 1.0818 1.0684 1.0919 1.0944 1.1013 1.0971 1.0963 1.0996 1.0989 1.0992 1.0996 1.0993 1.0715 1.0475 1.1012 0.0080 0.0535 0.0368 0.0588 0.0768 0.0388 0.0461 0.0735 0.0585 0.0596 0.0778 0.0909 0.0966 0.1496 0.1395 0.2069 0.2129 0.2436 0.2556 0.2915 0.2378 0.4088 0.2802 0.4021 0.6428 0.4842 0.3473 0.6220 0.5275 0.6714 0.8093 0.8471 0.9170 1.0152 1.0077 1.0001 0.8295 0.8767 0.9743 0.8329 0.9547 1.0086 1.4844 1.4913 1.2685 1.7887 1.8538 1.4207 1.2423 1.2072 1.8049 2.0299 1.9301 1.1992 1.3605 1.4505 1.8702 1.6465 1.3868 1.2988 1.4018 1.5046 1.4399 1.5526 1.4265 1.3393 1.3576 1.3726 1.3389 1.3986 1.3651 1.3280 1.3353 1.3633 1.4880 1.3604 1.3896 1.4251 1.4135 1.6683 5.4694 5.5269 5.3913 5.5227 5.4049 5.4239 5.5821 5.6931 5.6313 5.8985 5.9193 6.0071 6.0049 6.0423 6.1159 6.1141 6.1531 6.1589 6.1683 7.7247 7.5581 8.6364 0.3191 3.6362 1.9211 1.8118 4.2127 2.5777 1.4489 3.3213 0.9265 4.5751 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