Gaussian 09 GINC-KIMIK2069 CBGUSER 000181238 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,6,7,9,8,10,2,3,4,5,11,1/E:(4,5,6,7)(8,9)(10,11)/CRV:1.3,12.3/rA:32NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s3s4;s2s5;s3s5;s4s5;s11;s1s12;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25102.inp" -scrdir="/scratch/" chk=000181238.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181238 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 31 32 6 7 9 14 6 8 10 15 7 8 11 16 9 10 11 17 18 19 20 21 22 23 24 25 26 27 12 13 28 29 30 1.4879 1.0158 1.0158 1.5446 1.5446 1.5445 1.1124 1.5446 1.5446 1.5445 1.1124 1.546 1.546 1.5204 1.1129 1.5465 1.5465 1.5171 1.1124 1.1037 1.1036 1.1041 1.1034 1.1034 1.1041 1.1034 1.1042 1.1042 1.1034 1.3375 1.5048 1.0892 1.1157 1.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 31 6 6 6 7 7 9 6 6 6 8 8 10 7 7 7 8 8 11 9 9 9 10 10 11 2 2 2 3 3 18 2 2 2 4 4 20 3 3 3 4 4 22 2 2 2 5 5 24 3 3 3 5 5 26 4 4 5 11 11 13 1 1 1 12 12 29 1 1 1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 31 32 32 7 9 14 9 14 14 8 10 15 10 15 15 8 11 16 11 16 16 10 11 17 11 17 17 3 18 19 18 19 19 4 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 5 12 12 13 28 28 12 29 30 29 30 30 110.6423 110.6325 106.8128 109.5311 109.5351 109.5359 109.1569 109.5348 109.5331 109.5317 109.5346 109.536 109.1558 109.5348 109.5338 109.7209 108.5643 109.4248 108.569 109.4241 111.117 109.7267 108.5065 109.2769 108.5131 109.2775 111.519 109.7157 110.1967 110.2015 110.1966 110.2015 106.2803 109.5243 110.3184 110.3918 110.0285 110.0959 106.4439 109.5251 110.3917 110.3177 110.0958 110.0285 106.4438 109.5993 110.3791 110.3286 110.0515 110.0047 106.4361 109.5998 110.3282 110.3792 110.0044 110.052 106.4357 112.4506 122.1882 125.3612 124.5766 120.3443 115.0791 115.0462 107.562 107.5397 110.0588 110.1145 106.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 31 31 31 32 32 32 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 8 8 8 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 8 8 8 15 15 15 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 8 8 16 16 10 10 10 11 11 11 17 17 17 9 9 9 11 11 11 17 17 17 9 9 10 10 17 17 4 4 5 5 11 11 11 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 29 30 12 29 30 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 4 22 23 4 22 23 4 22 23 5 26 27 5 26 27 5 26 27 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 5 12 5 12 5 12 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 4 12 4 12 4 12 13 28 13 28 1 29 30 1 29 30 59.096 -63.9276 -177.8252 -59.0756 177.9008 64.0031 59.8303 -178.663 -61.6855 -59.8604 61.6463 178.6238 179.9848 -58.5085 58.469 -59.6279 179.1209 61.7542 60.2946 -60.9566 -178.3233 -179.7831 58.9658 -58.401 59.5741 -61.7934 -179.149 -60.3459 178.2866 60.9309 179.7306 58.3631 -58.9925 -59.8292 178.6641 61.6866 59.8604 -61.6463 -178.6238 -179.9841 58.5092 -58.4683 59.6259 -61.7566 -179.1228 -60.2959 178.3216 60.9554 179.7815 58.399 -58.9672 -59.5748 179.1487 61.7937 60.3452 -60.9313 -178.2863 -179.7316 58.9919 -58.3631 59.6566 -178.9173 -61.9038 -58.8489 62.5771 179.5907 179.7235 -58.8505 58.1631 -59.6556 61.9051 178.9186 58.847 -179.5922 -62.5787 -179.7229 -58.1622 58.8513 59.6211 -120.3677 -59.6098 120.4014 -179.9953 0.0158 -59.4761 62.0885 179.052 58.9311 -179.5043 -62.5408 -179.2757 -57.7111 59.2524 59.4767 -179.0518 -62.0887 -58.9265 62.545 179.5081 179.276 -59.2525 57.7106 -59.5925 120.396 59.5804 -120.4312 179.9964 -0.0151 179.9717 0.0127 -0.0157 -179.9747 179.2749 -59.0443 57.5803 -0.7641 120.9167 -122.4587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6518 LenP2D= 22778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.09D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00525 0.00886 0.00923 0.00937 0.00993 0.01003 0.01085 0.01583 0.01746 0.02516 0.02878 0.02936 0.03211 0.03834 0.04034 0.04361 0.04438 0.04497 0.04623 0.04650 0.04689 0.04763 0.04778 0.04933 0.05033 0.05123 0.05249 0.05586 0.06032 0.06080 0.06328 0.07161 0.07434 0.07730 0.07746 0.07768 0.07794 0.07871 0.07934 0.08068 0.08447 0.08718 0.08842 0.09003 0.09088 0.10589 0.13478 0.14103 0.14690 0.15002 0.15464 0.16017 0.19389 0.21752 0.23090 0.24922 0.24955 0.25126 0.25491 0.25629 0.25698 0.26158 0.26883 0.27652 0.28434 0.29178 0.29862 0.30451 0.31851 0.32248 0.32265 0.32338 0.32354 0.32769 0.33223 0.33227 0.33232 0.33262 0.33286 0.33302 0.33311 0.33315 0.33420 0.33495 0.35000 0.36130 0.45014 0.46190 0.59862 RFO step: Lambda=-4.95904116D-08. 1 2 0.00081455 0.00000061 0.00000045 0.00000008 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 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 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 D115 D116 D117 D118 2.81514 1.94117 1.94157 2.93664 2.93451 2.93554 2.09420 2.93594 2.93408 2.93431 2.09426 2.94821 2.94695 2.89101 2.09271 2.94924 2.95041 2.88687 2.08859 2.09518 2.09514 2.09315 2.09578 2.09577 2.09363 2.09564 2.09310 2.09356 2.09550 2.57725 2.87669 2.08540 2.09346 2.08685 1.97134 1.95986 1.92786 1.90798 1.90951 1.91310 1.90977 1.91231 1.91113 1.91046 1.91023 1.91323 1.90602 1.91284 1.91101 1.89997 1.90221 1.91628 1.91061 1.91724 1.91735 1.89825 1.89871 1.90761 1.90542 1.90963 1.94366 1.91434 1.92001 1.91973 1.91954 1.91882 1.87104 1.91187 1.92362 1.92195 1.91683 1.91312 1.87618 1.91199 1.92219 1.92228 1.91365 1.91816 1.87530 1.91605 1.91995 1.92266 1.91111 1.91778 1.87590 1.91728 1.92268 1.92086 1.91864 1.90900 1.87492 1.95010 2.13095 2.20203 2.23368 2.05320 1.99594 1.99606 1.86554 1.88431 1.91988 1.93699 1.85439 1.20215 -0.92712 -2.91580 -0.99206 -3.12133 1.17318 1.04592 -3.12372 -1.06656 -1.04512 1.06843 3.12558 -3.14094 -1.02739 1.02976 -1.05330 3.11898 1.05195 1.03758 -1.07333 -3.14036 3.13307 1.02217 -1.04487 1.05074 -1.05343 -3.11829 -1.03920 3.13982 1.07496 -3.13542 1.04360 -1.02126 -1.04475 3.12460 1.06828 1.04365 -1.07019 -3.12651 3.13985 1.02601 -1.03031 1.04975 -1.05639 -3.12166 -1.04124 3.13581 1.07054 -3.13461 1.04243 -1.02284 -1.04784 3.11930 1.05507 1.04329 -1.07276 -3.13699 3.13779 1.02175 -1.04248 1.05480 -3.11337 -1.05581 -1.02813 1.08688 -3.13874 -3.12902 -1.01401 1.04356 -1.05218 1.05914 3.11674 1.02550 3.13682 -1.08877 3.13223 -1.03964 1.01796 1.04653 -2.07972 -1.02977 2.12717 -3.13643 0.02051 -1.04626 1.06324 3.11983 1.02738 3.13689 -1.08971 -3.13016 -1.02066 1.03593 1.04509 -3.11963 -1.06497 -1.02433 1.09413 -3.13440 3.12773 -1.03699 1.01766 -1.04357 2.08192 1.02557 -2.13212 3.13607 -0.02163 -3.12384 -0.01293 0.03541 -3.13686 2.08082 -2.10309 -0.05600 -1.03094 1.06833 3.11543 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00000 -0.00002 -0.00041 0.00004 -0.00035 -0.00001 -0.00039 -0.00004 -0.00001 -0.00007 -0.00002 0.00001 -0.00005 -0.00016 -0.00012 -0.00018 0.00006 0.00005 0.00006 0.00011 0.00009 0.00011 -0.00003 -0.00004 -0.00003 0.00000 0.00041 -0.00003 0.00038 0.00022 0.00063 0.00030 0.00016 -0.00015 -0.00029 -0.00047 -0.00054 -0.00039 -0.00034 -0.00041 -0.00026 -0.00008 -0.00008 -0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00010 -0.00008 0.00011 -0.00001 0.00003 -0.00017 0.00000 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00009 0.00011 0.00000 -0.00006 -0.00001 0.00006 0.00007 0.00011 -0.00004 -0.00004 -0.00011 0.00010 0.00003 0.00005 -0.00001 -0.00003 -0.00008 0.00007 0.00003 0.00002 -0.00006 0.00000 0.00003 -0.00003 0.00009 -0.00004 -0.00001 -0.00007 -0.00008 0.00005 0.00018 -0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00007 0.00002 0.00006 0.00005 -0.00009 -0.00008 0.00003 0.00002 -0.00005 0.00007 -0.00001 -0.00007 0.00004 -0.00001 0.00008 0.00011 -0.00016 -0.00011 0.00008 0.00001 -0.00002 -0.00003 0.00006 0.00001 -0.00003 0.00007 0.00008 -0.00015 -0.00004 0.00015 -0.00012 -0.00009 -0.00002 -0.00006 0.00003 0.00008 0.00007 0.00052 0.00056 0.00051 0.00027 0.00030 0.00026 0.00001 0.00000 0.00009 -0.00007 -0.00008 0.00001 -0.00004 -0.00005 0.00004 -0.00010 -0.00004 -0.00014 -0.00011 -0.00005 -0.00016 0.00004 0.00010 -0.00001 0.00003 0.00018 -0.00003 0.00004 0.00019 -0.00002 -0.00009 0.00005 -0.00016 0.00001 0.00003 -0.00004 0.00007 0.00010 0.00003 0.00002 0.00005 -0.00002 0.00003 0.00006 0.00000 0.00003 0.00006 0.00000 -0.00006 -0.00003 -0.00009 -0.00008 -0.00014 -0.00007 -0.00006 -0.00013 -0.00006 0.00003 -0.00003 0.00004 0.00009 0.00012 0.00006 0.00016 0.00019 0.00013 0.00018 0.00022 0.00016 -0.00004 -0.00010 -0.00010 -0.00010 -0.00015 -0.00015 -0.00010 -0.00016 -0.00016 -0.00001 -0.00034 0.00009 -0.00024 0.00001 -0.00032 -0.00003 -0.00003 -0.00010 -0.00002 -0.00002 -0.00009 -0.00019 -0.00019 -0.00026 0.00004 0.00006 0.00006 0.00010 0.00012 0.00012 0.00004 0.00006 0.00006 -0.00004 0.00031 -0.00007 0.00028 0.00015 0.00049 0.00024 0.00002 -0.00014 -0.00036 -0.00186 -0.00192 -0.00177 -0.00164 -0.00171 -0.00156 2.81505 1.94109 1.94150 2.93663 2.93452 2.93556 2.09418 2.93594 2.93411 2.93433 2.09424 2.94811 2.94687 2.89112 2.09271 2.94927 2.95023 2.88688 2.08863 2.09519 2.09515 2.09315 2.09580 2.09579 2.09363 2.09565 2.09311 2.09358 2.09552 2.57717 2.87680 2.08540 2.09340 2.08684 1.97140 1.95992 1.92797 1.90795 1.90946 1.91299 1.90987 1.91234 1.91118 1.91045 1.91020 1.91314 1.90609 1.91288 1.91103 1.89991 1.90221 1.91631 1.91058 1.91733 1.91732 1.89824 1.89864 1.90753 1.90547 1.90981 1.94359 1.91430 1.92000 1.91973 1.91955 1.91878 1.87111 1.91189 1.92368 1.92200 1.91674 1.91304 1.87621 1.91200 1.92214 1.92235 1.91365 1.91809 1.87534 1.91604 1.92003 1.92277 1.91095 1.91768 1.87598 1.91728 1.92266 1.92083 1.91870 1.90902 1.87489 1.95017 2.13103 2.20188 2.23364 2.05335 1.99583 1.99597 1.86552 1.88424 1.91990 1.93707 1.85446 1.20267 -0.92656 -2.91528 -0.99180 -3.12103 1.17344 1.04593 -3.12372 -1.06648 -1.04519 1.06835 3.12559 -3.14098 -1.02744 1.02980 -1.05340 3.11894 1.05180 1.03747 -1.07338 -3.14052 3.13311 1.02227 -1.04487 1.05077 -1.05324 -3.11832 -1.03916 3.14001 1.07494 -3.13552 1.04366 -1.02142 -1.04474 3.12464 1.06825 1.04372 -1.07009 -3.12648 3.13987 1.02606 -1.03033 1.04978 -1.05633 -3.12166 -1.04121 3.13587 1.07054 -3.13467 1.04240 -1.02293 -1.04791 3.11916 1.05500 1.04322 -1.07289 -3.13705 3.13782 1.02172 -1.04245 1.05489 -3.11326 -1.05575 -1.02797 1.08708 -3.13860 -3.12884 -1.01379 1.04371 -1.05222 1.05904 3.11664 1.02540 3.13667 -1.08892 3.13213 -1.03980 1.01780 1.04652 -2.08005 -1.02968 2.12693 -3.13641 0.02020 -1.04629 1.06321 3.11973 1.02736 3.13686 -1.08980 -3.13035 -1.02085 1.03568 1.04513 -3.11957 -1.06492 -1.02423 1.09425 -3.13428 3.12777 -1.03694 1.01772 -1.04360 2.08223 1.02551 -2.13184 3.13621 -0.02113 -3.12360 -0.01291 0.03527 -3.13722 2.07896 -2.10502 -0.05777 -1.03258 1.06662 3.11388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.004917 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.840089e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 31 32 6 7 9 14 6 8 10 15 7 8 11 16 9 10 11 17 18 19 20 21 22 23 24 25 26 27 12 13 28 29 30 1.4897 1.0272 1.0274 1.554 1.5529 1.5534 1.1082 1.5536 1.5526 1.5528 1.1082 1.5601 1.5595 1.5299 1.1074 1.5607 1.5613 1.5277 1.1052 1.1087 1.1087 1.1076 1.109 1.109 1.1079 1.109 1.1076 1.1079 1.1089 1.3638 1.5223 1.1035 1.1078 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 31 6 6 6 7 7 9 6 6 6 8 8 10 7 7 7 8 8 11 9 9 9 10 10 11 2 2 2 3 3 18 2 2 2 4 4 20 3 3 3 4 4 22 2 2 2 5 5 24 3 3 3 5 5 26 4 4 5 11 11 13 1 1 1 12 12 29 1 1 1 2 2 2 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 31 32 32 7 9 14 9 14 14 8 10 15 10 15 15 8 11 16 11 16 16 10 11 17 11 17 17 3 18 19 18 19 19 4 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 5 12 12 13 28 28 12 29 30 29 30 30 112.9493 112.2915 110.4583 109.3194 109.4067 109.6125 109.4218 109.5671 109.4995 109.461 109.4484 109.6198 109.2068 109.5979 109.4927 108.8601 108.9883 109.7949 109.4699 109.8496 109.8563 108.7618 108.788 109.2981 109.1726 109.4138 111.3633 109.6835 110.0083 109.9924 109.9815 109.9402 107.2024 109.542 110.2155 110.1198 109.8261 109.6134 107.4975 109.5488 110.1335 110.1385 109.6442 109.9023 107.4468 109.7815 110.0051 110.16 109.4986 109.8809 107.4811 109.852 110.1612 110.0572 109.9302 109.3779 107.4252 111.7323 122.0942 126.1668 127.9807 117.6395 114.3591 114.3658 106.8876 107.9627 110.0008 110.9813 106.2487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 31 31 31 32 32 32 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 8 8 8 10 10 10 15 15 15 6 6 6 10 10 10 15 15 15 6 6 6 8 8 8 15 15 15 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 8 8 16 16 10 10 10 11 11 11 17 17 17 9 9 9 11 11 11 17 17 17 9 9 10 10 17 17 4 4 5 5 11 11 11 28 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 12 29 30 12 29 30 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 4 22 23 4 22 23 4 22 23 5 26 27 5 26 27 5 26 27 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 5 12 5 12 5 12 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 4 12 4 12 4 12 13 28 13 28 1 29 30 1 29 68.8783 -53.12 -167.0628 -56.841 -178.8392 67.218 59.9266 -178.9759 -61.1096 -59.8811 61.2165 179.0827 -179.9628 -58.8652 59.001 -60.3497 178.7046 60.2721 59.4487 -61.497 -179.9295 179.5118 58.5661 -59.8664 60.2027 -60.3568 -178.6646 -59.542 179.8985 61.5906 -179.6465 59.794 -58.5138 -59.8596 179.0267 61.2081 59.7966 -61.3171 -179.1357 179.9 58.7863 -59.0323 60.1461 -60.5268 -178.8581 -59.6586 179.6686 61.3372 -179.6002 59.7269 -58.6044 -60.0366 178.723 60.4512 59.7758 -61.4646 -179.7364 179.7823 58.5418 -59.7299 60.4355 -178.3832 -60.4935 -58.9074 62.2739 -179.8364 -179.2796 -58.0984 59.7913 -60.2855 60.6841 178.5758 58.7568 179.7263 -62.3819 179.4635 -59.5669 58.3248 59.9615 -119.1591 -59.0014 121.878 -179.704 1.1753 -59.9464 60.9193 178.7532 58.8647 179.7304 -62.4357 -179.345 -58.4793 59.3545 59.8794 -178.7416 -61.0185 -58.69 62.689 -179.5879 179.2058 -59.4153 58.3078 -59.792 119.2853 58.7611 -122.1617 179.6835 -1.2393 -178.983 -0.7409 2.0288 -179.7291 119.2222 -120.4984 -3.2083 -59.0683 61.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:12,13,6,7,9,8,10,2,3,4,5,11,1/E:(4,5,6,7)(8,9)(10,11)/CRV:1.3,12.3/rA:32NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s3s4;s2s5;s3s5;s4s5;s11;s1s12;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.504081 0.000000 6.498027 2.526186 0.000000 5.016535 2.524301 2.524303 0.000000 4.543427 2.525821 2.525815 2.524875 0.000000 7.258494 1.544639 1.544641 2.956668 2.957860 0.000000 5.970329 1.544604 2.961967 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.15941 0.83101 0.84787 0.75903 1.02212 1.08549 0.94808 0.35713 0.37430 0.15275 1.17432 0.81416 0.72007 0.58290 0.87169 0.85568 0.88958 0.05686 0.01986 0.11342 1.17432 0.81416 0.72007 0.58291 0.87156 0.85563 0.88976 0.05642 0.01969 0.11400 1.17429 0.81403 0.71815 0.64402 0.88034 0.89689 0.85639 0.14805 0.16445 0.05904 1.17427 0.81402 0.71634 0.65845 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-1.6879 1.0569 -0.0001 1.9915 -89.1956 -78.0466 -78.9823 7.2297 0.0119 -0.0038 -7.1207 4.0282 3.0925 7.2297 0.0119 -0.0038 -67.5772 2.0915 -0.0409 0.9977 41.4347 0.1157 5.5697 -0.3415 0.0127 -0.0462 -2658.8467 -565.8758 -534.8070 199.7329 0.8067 2.5350 0.1324 -0.1395 -0.1411 -451.1805 -433.4786 -190.3745 -0.2131 0.0895 0.0998 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,6,7,9,8,10,2,3,4,5,11,1/E:(4,5,6,7)(8,9)(10,11)/CRV:1.3,12.3/rA:32NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s3s4;s2s5;s3s5;s4s5;s11;s1s12;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.503106 0.000000 6.043975 2.540694 0.000000 4.906876 2.542868 2.542244 0.000000 4.282636 2.547508 2.548582 2.530800 0.000000 7.015541 1.554003 1.553633 2.980120 2.985817 0.000000 6.076184 1.552877 2.975313 1.560125 2.978337 2.534377 0.000000 5.579922 2.977180 1.552648 1.559459 2.977611 2.536108 2.537487 0.000000 5.582559 1.553423 2.976856 2.972022 1.560670 2.536192 2.535509 3.586673 0.000000 5.039177 2.976305 1.552770 2.969241 1.561288 2.536010 3.585000 2.531419 2.537861 0.000000 3.644039 2.947950 2.955414 1.529854 1.527667 3.559072 2.515478 2.522451 2.511014 2.517540 0.000000 2.531350 4.210960 4.234898 2.533296 2.579313 4.922006 3.577905 3.603812 3.608998 3.634700 1.363824 0.000000 1.489708 5.278014 5.293064 3.990348 3.202627 6.007001 4.911551 4.925056 4.293831 4.310627 2.594729 1.522279 0.000000 7.447068 1.108204 3.504686 3.507812 3.510865 2.190694 2.189118 3.980145 2.188724 3.978982 3.950877 5.131982 6.142454 0.000000 6.751875 3.504850 1.108235 3.507408 3.511745 2.190487 3.978249 2.189339 3.978915 2.188085 3.960325 5.165481 6.164232 4.351272 0.000000 4.921781 3.507396 3.507256 1.107417 3.487678 3.985175 2.197851 2.197972 3.971417 3.968911 2.172033 2.633178 4.153515 4.355731 4.356035 0.000000 3.826188 3.504986 3.506554 3.498315 1.105236 3.979287 3.981311 3.980553 2.190284 2.192328 2.187565 2.736165 2.782333 4.349671 4.351192 4.337478 0.000000 7.577649 2.196184 2.195514 3.989630 3.382338 1.108720 3.503433 3.504379 2.786081 2.786595 4.310075 5.658499 6.564257 2.522900 2.521771 5.037181 4.190600 0.000000 7.838835 2.195965 2.194968 3.377316 3.995415 1.108701 2.782907 2.785215 3.504796 3.504011 4.310675 5.643059 6.860785 2.523523 2.522716 4.202556 5.033138 1.784816 0.000000 6.027101 2.197051 3.987769 2.198426 3.376108 3.504290 1.107647 3.505835 2.790426 4.340139 2.774554 3.521510 4.750751 2.521883 5.032947 2.522673 4.199760 4.359646 3.792174 0.000000 6.992316 2.196864 3.358322 2.196711 3.985626 2.777687 1.109038 2.772561 3.505558 4.326879 3.480273 4.495873 5.907283 2.529510 4.177797 2.530992 5.031605 3.790088 2.564957 1.787605 0.000000 6.563302 3.363792 2.196833 2.196519 3.986197 2.782344 2.774463 1.109031 4.331380 3.502440 3.485514 4.516043 5.918069 4.183794 2.529089 2.530234 5.031883 3.793961 2.570839 3.781853 2.546778 0.000000 5.136483 3.988715 2.196051 2.199011 3.373291 3.505063 3.506848 1.107899 4.339808 2.783261 2.785323 3.567099 4.774487 5.034159 2.521359 2.525646 4.196579 4.358932 3.794413 4.361508 3.781908 1.787224 0.000000 6.246196 2.195815 3.359984 3.978765 2.195648 2.778794 3.504465 4.328443 1.108965 2.774063 3.475390 4.539517 5.013139 2.526724 4.178150 5.022483 2.512516 2.567839 3.791067 3.804371 4.360160 5.050473 5.054194 0.000000 5.520510 2.196802 3.989302 3.371719 2.199595 3.505205 2.790502 4.342014 1.107622 3.507208 2.772033 3.555624 4.096841 2.520148 5.033756 4.187688 2.523363 3.794414 4.359696 2.587187 3.804993 5.059139 5.069707 1.787339 0.000000 4.534027 3.988812 2.196425 3.368056 2.200957 3.505131 4.339958 2.784690 3.507691 1.107866 2.782889 3.601050 4.127694 5.033806 2.519780 4.184150 2.526967 3.795087 4.358717 5.069373 5.053966 3.798880 2.576862 3.783328 4.363953 0.000000 5.761754 3.360795 2.195857 3.976802 2.194571 2.780354 4.328091 3.501685 2.773201 1.108893 3.479148 4.558631 5.025499 4.180100 2.526379 5.020561 2.511859 2.570333 3.792357 5.056151 5.047505 4.359075 3.797490 2.546758 3.781752 1.786838 0.000000 2.858030 4.781335 4.805613 2.707432 3.549856 5.497474 3.814718 3.843232 4.452208 4.475878 2.115239 1.103547 2.218315 5.662627 5.697781 2.332874 3.827659 6.357497 6.057105 3.672789 4.554832 4.577724 3.725086 5.460871 4.345327 4.387596 5.479147 0.000000 2.098878 5.749557 6.152268 4.593949 3.945603 6.687743 5.304096 5.735079 4.751719 5.229718 3.299301 2.167530 1.107811 6.487090 7.091281 4.643986 3.508810 7.253112 7.516077 4.911783 6.296421 6.664184 5.683558 5.487122 4.298206 5.165701 5.905302 2.576573 0.000000 2.110316 5.083205 5.109381 4.280818 2.787686 5.758821 5.051056 5.074669 3.863706 3.896896 2.757963 2.177315 1.104314 5.915140 5.953102 4.699059 2.040986 6.143463 6.721148 4.964205 6.113637 6.133191 5.004387 4.380196 3.722569 3.782177 4.407176 3.126767 1.769568 0.000000 1.027222 7.044089 6.631882 5.202377 5.019888 7.604795 6.409390 5.951365 6.261406 5.792379 4.126460 2.866010 2.113708 7.976196 7.345849 4.994843 4.694047 8.264568 8.342369 6.288185 7.246913 6.842531 5.460515 7.022471 6.136175 5.285638 6.604213 2.792524 2.389159 2.985244 0.000000 1.027436 6.459898 5.604508 4.801944 4.159181 6.744029 6.104688 5.189613 5.611329 4.600331 3.622507 2.769828 2.106183 7.475481 6.180950 4.885452 3.770460 7.281108 7.553977 6.240094 6.973042 6.184069 4.601432 6.221056 5.750088 3.913646 5.321506 3.151460 2.981266 2.482391 1.687777 0.000000 1.5362626 0.5372882 0.5352402 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6517 LenP2D= 22754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.11D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.378759323189 -522.437289983115 -0.058530659926 -522.665313028127 -0.228023045013 -522.665969650870 -0.000656622742 -522.682755824177 -0.016786173307 -522.683045017458 -0.000289193281 -522.683065700541 -0.000020683083 -522.683437714136 -0.000372013595 -522.683438802880 -0.000001088745 -522.683438963200 -0.000000160319 -522.683439252236 -0.000000289036 -522.683439271931 -0.000000019695 -522.683439273752 -0.000000001820 -522.683439273875 -0.000000000124 -522.683439273890 -0.000000000015 -522.683439274 15 5.201956739729e+02 -2.926472579965e+03 1.027060428893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.64078521e-01 4.15833546e-01 -5.20325867e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005978939 -0.006974392 0.000078052 -0.004198488 -0.000578725 0.007023610 -0.004176611 -0.000556974 -0.007067304 0.003011199 0.006324048 -0.000001733 0.008688569 -0.006786849 -0.000036925 -0.003079646 -0.000685054 -0.000001571 -0.002695880 0.001886315 0.003328322 -0.002674254 0.001906451 -0.003317480 -0.001405743 -0.002330707 0.003730465 -0.001388809 -0.002310777 -0.003720458 -0.016796064 0.005087889 -0.000023411 0.012376928 0.000478190 -0.000028221 0.011100279 -0.013392168 0.000026709 0.001509698 0.000187204 -0.001862298 0.001500726 0.000177845 0.001867113 0.000909135 -0.003881750 -0.000007691 -0.002220328 0.003575697 0.000026672 -0.000428595 -0.003513846 -0.000012322 -0.001565987 0.003093635 0.000012024 0.002044525 -0.000560125 0.001729464 -0.003337884 0.002196842 -0.000990333 -0.003335404 0.002193183 0.000993891 0.002050325 -0.000555361 -0.001725942 -0.002076313 -0.003127099 -0.001165997 0.001512479 0.001215680 0.001862129 0.001516241 0.001230012 -0.001848240 -0.002080375 -0.003130617 0.001142307 0.000498220 0.008272711 0.000058672 0.001898504 0.001438841 -0.004298314 0.001867509 0.001545356 0.004312027 0.003579442 0.003875080 0.013442666 0.003375540 0.003699464 -0.013525885 0.016796064 0.004504453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.688362112352 -522.688601202664 -0.000239090312 -522.688601538020 -0.000000335356 -522.689193380527 -0.000591842506 -522.689194467971 -0.000001087444 -522.689194125194 0.000000342777 -522.689194942759 -0.000000817565 -522.689194968176 -0.000000025417 -522.689194969180 -0.000000001004 -522.689194969209 -0.000000000029 -522.689194969212 -0.000000000003 -522.689194969 11 5.198031255584e+02 -2.916779604654e+03 1.022494008283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -13.965598 -9.913193 -9.896465 -9.895159 -9.894046 -9.893820 -9.893804 -9.885491 -9.885065 -9.884520 -9.884181 -9.883107 -9.881540 -0.791364 -0.783407 -0.703572 -0.689458 -0.687599 -0.643888 -0.592791 -0.585565 -0.539630 -0.520829 -0.514210 -0.491109 -0.449773 -0.435603 -0.401738 -0.396483 -0.393821 -0.385710 -0.383576 -0.362808 -0.353534 -0.346891 -0.345844 -0.341757 -0.330450 -0.316892 -0.308891 -0.292199 -0.281521 -0.278864 -0.271396 -0.248552 -0.240130 -0.239507 -0.199809 -0.166287 -0.006390 0.072696 0.082653 0.102194 0.106207 0.111614 0.113332 0.119128 0.124432 0.133925 0.135231 0.136739 0.143321 0.144768 0.163904 0.172345 0.175896 0.180334 0.188170 0.194995 0.197829 0.200226 0.207574 0.207906 0.214410 0.217032 0.222423 0.231095 0.234096 0.237100 0.253438 0.260199 0.277405 0.285459 0.288842 0.293416 0.299760 0.302282 0.318190 0.335128 0.337134 0.349410 0.358842 0.370066 0.379018 0.392004 0.400076 0.426152 0.437936 0.456379 0.457613 0.468257 0.474784 0.476408 0.485756 0.490849 0.503830 0.518681 0.523082 0.531474 0.542572 0.557483 0.580765 0.591082 0.624084 0.664285 0.667604 0.677320 0.691220 0.698855 0.722225 0.758857 0.784865 0.788519 0.830926 0.848906 0.932910 0.945742 0.952473 0.957897 0.975401 0.977623 1.001722 1.043526 1.047650 1.062325 1.072877 1.082466 1.127548 1.141941 1.155977 1.161095 1.180865 1.197985 1.199355 1.204999 1.238004 1.259801 1.290904 1.352335 1.367707 1.388596 1.429462 1.446324 1.495471 1.532377 22.407259 22.534920 22.596826 22.614326 22.620806 22.647838 22.681264 22.685560 22.688892 22.689112 22.738548 22.780877 31.465607 22.050118 15.959252 15.957582 15.957786 15.959128 15.955232 15.959166 15.957423 15.957444 15.957453 15.957475 15.957508 15.955314 1.641708 1.385586 1.491095 1.388549 1.394131 1.528097 1.428317 1.518412 1.401093 1.339769 1.333344 1.190101 1.012409 1.124628 1.247340 1.144050 1.044550 1.057544 1.267221 1.222573 1.111690 1.114062 1.128203 1.103012 1.149358 1.201710 1.198091 1.355072 1.322912 1.253838 1.311002 1.294772 1.359415 1.343330 1.292579 1.661118 1.507559 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57.403757 57.349644 57.404546 57.385131 57.389556 57.398434 57.402640 80.074008 5.198031255584D+02 PT6253.300S 2017-09-19T18:36:18.000+02:00 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.537208 -0.098532 -0.098528 -0.355642 -0.347892 -0.466585 -0.464266 -0.464255 -0.468164 -0.467881 0.632677 -0.548866 -0.451190 0.203002 0.203000 0.219226 0.237616 0.200368 0.201239 0.211387 0.203260 0.203253 0.211375 0.206209 0.210233 0.210162 0.206213 0.245089 0.222852 0.222700 0.259607 0.259543 0.00000 -9.89382 -9.89380 -9.88549 -9.88506 -9.88452 -9.88418 -9.88311 -9.88154 -0.79136 -0.78341 -0.70357 -0.68946 -0.68760 -0.64389 -0.59279 -0.58557 -0.53963 -0.52083 -0.51421 -0.49111 -0.44977 -0.43560 -0.40174 -0.39648 -0.39382 -0.38571 -0.38358 -0.36281 -0.35353 -0.34689 -0.34584 -0.34176 -0.33045 -0.31689 -0.30889 -0.29220 -0.28152 -0.27886 -0.27140 -0.24855 -0.24013 -0.23951 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0.51483 0.28589 0.51456 0.27653 0.51481 0.27982 0.51478 0.28527 0.51628 0.26172 0.51378 0.27079 0.51751 0.26728 0.50402 0.23359 0.50348 0.23403 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.532298 -0.098286 -0.096588 -0.342597 -0.316904 -0.462932 -0.453821 -0.455772 -0.456954 -0.459836 0.578665 -0.469851 -0.463809 0.202088 0.201728 0.216934 0.211946 0.197241 0.197067 0.209527 0.197787 0.198624 0.206991 0.199275 0.208914 0.205371 0.199955 0.222001 0.215436 0.215218 0.262394 0.262485 0.00000 -5.69366445e-01 3.72272077e-01 -9.35064291e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4472 0.9462 -0.2377 1.7453 -86.8612 -78.7482 -78.9719 6.4681 0.0357 -0.5897 -5.3341 2.7789 2.5552 6.4681 0.0357 -0.5897 -48.4223 1.4662 -7.4855 -1.6821 37.7256 3.0082 5.4718 -0.3717 -0.4783 -3.6981 -2483.4797 -566.3371 -563.9698 189.5898 49.4674 12.5655 0.2822 4.5267 -3.4600 -456.2469 -438.2328 -199.4738 -21.0033 9.4891 2.5967 0 -522.689195 6.638E-9 2.584E-5 -3.9657644,2.06605,1.8997144,4.8088741,0.0265129,-0.4383915 C01 [X(C12H19N1)] -0.5693664 0.3722721 -0.0935064 @ -0.000032050 0.000048624 -0.000028092 0.000024563 -0.000016663 0.000019915 -0.000004793 0.000009649 -0.000006320 -0.000048503 0.000040923 0.000015617 -0.000003745 -0.000019144 -0.000097476 -0.000005408 -0.000019836 0.000012170 -0.000003996 -0.000028466 -0.000007962 -0.000004903 -0.000004444 0.000034206 -0.000018785 -0.000007240 0.000018768 0.000024920 0.000016369 0.000056731 0.000061393 0.000009704 0.000025165 -0.000107071 0.000010198 -0.000026866 0.000046052 -0.000010078 0.000000331 0.000006432 -0.000029525 -0.000004551 -0.000012977 0.000005909 0.000020125 -0.000005917 -0.000005957 0.000024698 0.000028728 0.000000479 0.000000205 0.000006642 -0.000023475 0.000003854 -0.000002686 -0.000005953 0.000016812 0.000013578 -0.000018067 0.000010881 -0.000005964 -0.000009448 0.000017721 -0.000026311 0.000003597 0.000030061 -0.000007668 0.000020469 0.000019111 0.000026088 -0.000023817 -0.000031737 0.000032332 -0.000020038 -0.000013900 -0.000005238 0.000017102 -0.000018808 0.000000176 -0.000000562 -0.000016389 0.000014115 0.000005687 0.000003826 0.000008275 0.000012410 -0.000041349 0.000021340 0.000010892 -0.000032799 -0.000020522 -0.000000813 -0.000011093 0.000001902 0.000031515 0.000007147 158.13509999999997 AuxInfo=1/0/N:12,13,6,7,9,8,10,2,3,4,5,11,1/E:(4,5,6,7)(8,9)(10,11)/CRV:1.3,12.3/rA:32NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s3s4;s2s5;s3s5;s4s5;s11;s1s12;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000181238 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,6,7,9,8,10,2,3,4,5,11,1/E:(4,5,6,7)(8,9)(10,11)/CRV:1.3,12.3/rA:32NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s3s4;s2s5;s3s5;s4s5;s11;s1s12;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26570.inp" -scrdir="/scratch/" chk=000181238-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181238 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000307 0.000102 0.116534 0.030611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.837292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.7932647626 168 388 168 49 49 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 32 32 32 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,6,7,9,8,10,2,3,4,5,11,1/E:(4,5,6,7)(8,9)(10,11)/CRV:1.3,12.3/rA:32NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s3s4;s2s5;s3s5;s4s5;s11;s1s12;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.503107 0.000000 6.043975 2.540693 0.000000 4.906876 2.542867 2.542244 0.000000 4.282636 2.547508 2.548583 2.530800 0.000000 7.015541 1.554002 1.553633 2.980120 2.985817 0.000000 6.076185 1.552877 2.975313 1.560125 2.978338 2.534377 0.000000 5.579922 2.977180 1.552649 1.559460 2.977611 2.536109 2.537488 0.000000 5.582560 1.553422 2.976856 2.972022 1.560670 2.536191 2.535508 3.586673 0.000000 5.039176 2.976305 1.552770 2.969241 1.561288 2.536010 3.585000 2.531419 2.537861 0.000000 3.644039 2.947950 2.955414 1.529854 1.527667 3.559072 2.515479 2.522451 2.511015 2.517540 0.000000 2.531350 4.210960 4.234898 2.533296 2.579312 4.922005 3.577906 3.603813 3.608998 3.634700 1.363824 0.000000 1.489708 5.278014 5.293064 3.990348 3.202626 6.007001 4.911551 4.925057 4.293832 4.310626 2.594729 1.522279 0.000000 7.447068 1.108204 3.504686 3.507812 3.510865 2.190694 2.189118 3.980146 2.188724 3.978982 3.950878 5.131982 6.142454 0.000000 6.751876 3.504851 1.108236 3.507409 3.511746 2.190487 3.978250 2.189339 3.978916 2.188086 3.960325 5.165482 6.164233 4.351273 0.000000 4.921781 3.507396 3.507257 1.107417 3.487678 3.985175 2.197852 2.197972 3.971417 3.968911 2.172033 2.633178 4.153515 4.355732 4.356035 0.000000 3.826189 3.504986 3.506553 3.498315 1.105236 3.979286 3.981311 3.980553 2.190284 2.192328 2.187565 2.736165 2.782333 4.349671 4.351192 4.337478 0.000000 7.577650 2.196184 2.195513 3.989630 3.382339 1.108720 3.503433 3.504379 2.786081 2.786595 4.310075 5.658499 6.564257 2.522901 2.521772 5.037181 4.190599 0.000000 7.838836 2.195965 2.194968 3.377317 3.995415 1.108701 2.782907 2.785216 3.504797 3.504012 4.310675 5.643059 6.860786 2.523523 2.522716 4.202557 5.033138 1.784816 0.000000 6.027102 2.197051 3.987769 2.198425 3.376108 3.504290 1.107647 3.505835 2.790426 4.340139 2.774554 3.521510 4.750751 2.521883 5.032947 2.522673 4.199760 4.359646 3.792175 0.000000 6.992316 2.196863 3.358322 2.196711 3.985626 2.777687 1.109037 2.772561 3.505558 4.326879 3.480273 4.495873 5.907283 2.529510 4.177797 2.530992 5.031605 3.790088 2.564957 1.787604 0.000000 6.563302 3.363792 2.196833 2.196520 3.986197 2.782344 2.774463 1.109031 4.331379 3.502439 3.485513 4.516043 5.918068 4.183794 2.529089 2.530234 5.031883 3.793961 2.570839 3.781853 2.546778 0.000000 5.136483 3.988715 2.196052 2.199012 3.373291 3.505063 3.506848 1.107900 4.339809 2.783261 2.785323 3.567099 4.774487 5.034159 2.521359 2.525646 4.196579 4.358932 3.794413 4.361508 3.781908 1.787223 0.000000 6.246195 2.195815 3.359984 3.978764 2.195648 2.778794 3.504465 4.328443 1.108965 2.774063 3.475390 4.539516 5.013138 2.526724 4.178150 5.022482 2.512515 2.567839 3.791067 3.804371 4.360160 5.050473 5.054194 0.000000 5.520510 2.196803 3.989302 3.371719 2.199595 3.505205 2.790502 4.342015 1.107623 3.507208 2.772034 3.555623 4.096841 2.520148 5.033757 4.187689 2.523363 3.794415 4.359697 2.587188 3.804994 5.059140 5.069708 1.787339 0.000000 4.534027 3.988812 2.196425 3.368056 2.200958 3.505131 4.339959 2.784690 3.507691 1.107867 2.782889 3.601050 4.127694 5.033807 2.519781 4.184150 2.526967 3.795088 4.358717 5.069373 5.053966 3.798879 2.576862 3.783328 4.363954 0.000000 5.761755 3.360795 2.195857 3.976802 2.194572 2.780354 4.328092 3.501686 2.773201 1.108893 3.479148 4.558631 5.025499 4.180100 2.526380 5.020561 2.511859 2.570333 3.792357 5.056151 5.047505 4.359075 3.797491 2.546757 3.781752 1.786838 0.000000 2.858031 4.781334 4.805612 2.707431 3.549855 5.497474 3.814719 3.843232 4.452208 4.475877 2.115238 1.103547 2.218315 5.662626 5.697781 2.332873 3.827659 6.357497 6.057105 3.672789 4.554832 4.577723 3.725085 5.460870 4.345327 4.387596 5.479147 0.000000 2.098879 5.749557 6.152267 4.593949 3.945602 6.687743 5.304096 5.735079 4.751719 5.229718 3.299300 2.167530 1.107811 6.487090 7.091281 4.643985 3.508811 7.253112 7.516077 4.911783 6.296420 6.664183 5.683557 5.487121 4.298206 5.165701 5.905302 2.576573 0.000000 2.110316 5.083205 5.109382 4.280818 2.787686 5.758821 5.051057 5.074670 3.863707 3.896896 2.757964 2.177316 1.104314 5.915140 5.953103 4.699060 2.040987 6.143464 6.721149 4.964206 6.113637 6.133191 5.004387 4.380196 3.722570 3.782178 4.407177 3.126767 1.769568 0.000000 1.027223 7.044088 6.631881 5.202377 5.019887 7.604795 6.409390 5.951364 6.261406 5.792379 4.126460 2.866010 2.113707 7.976196 7.345849 4.994842 4.694047 8.264568 8.342369 6.288184 7.246913 6.842530 5.460515 7.022471 6.136175 5.285637 6.604214 2.792524 2.389159 2.985244 0.000000 1.027436 6.459898 5.604507 4.801944 4.159180 6.744029 6.104688 5.189613 5.611329 4.600330 3.622506 2.769829 2.106183 7.475481 6.180950 4.885452 3.770461 7.281108 7.553977 6.240093 6.973041 6.184068 4.601431 6.221055 5.750088 3.913645 5.321505 3.151460 2.981266 2.482391 1.687778 0.000000 C12H19N 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,6,7,9,8,10,2,3,4,5,11,1/E:(4,5,6,7)(8,9)(10,11)/CRV:1.3,12.3/rA:32NCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2s4;s3s4;s2s5;s3s5;s4s5;s11;s1s12;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5362626 0.5372882 0.5352402 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= 6786 NPrTT= 33741 LenC2= 6517 LenP2D= 22754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.11D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.398524377691 -522.458322812382 -0.059798434691 -522.675671223763 -0.217348411380 -522.673578800917 0.002092422845 -522.687555279495 -0.013976478577 -522.688225387525 -0.000670108030 -522.688253785110 -0.000028397585 -522.688255353935 -0.000001568825 -522.688830255962 -0.000574902027 -522.688832642775 -0.000002386814 -522.688832656939 -0.000000014164 -522.688832704157 -0.000000047218 -522.688832719302 -0.000000015144 -522.688832722063 -0.000000002761 -522.688832722068 -0.000000000005 -522.688832722096 -0.000000000028 -522.688832722 16 5.198050420877e+02 -2.916781223880e+03 1.022494084308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192898. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.89D-15 1.01D-09 XBig12= 2.04D+02 7.66D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 3.77D+01 2.32D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 7.38D-02 3.80D-02. 96 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 1.12D-05 3.35D-04. 44 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 1.06D-09 3.34D-06. 3 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 5.57D-14 1.85D-08. 1 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 1.40D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.727 3.694 113.655 1.301 1.281 111.836 256.256 10.968 191.914 3.357 4.263 185.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1667.400S 2017-09-19T18:43:22.000+02:00 -13.96559 -9.91319 -9.89645 -9.89515 -9.89401 -9.89381 -9.89378 -9.88547 -9.88505 -9.88450 -9.88417 -9.88307 -9.88154 -0.79135 -0.78338 -0.70357 -0.68946 -0.68761 -0.64389 -0.59280 -0.58557 -0.53963 -0.52082 -0.51421 -0.49110 -0.44974 -0.43558 -0.40173 -0.39647 -0.39379 -0.38572 -0.38358 -0.36281 -0.35354 -0.34690 -0.34586 -0.34176 -0.33045 -0.31690 -0.30890 -0.29221 -0.28153 -0.27887 -0.27140 -0.24856 -0.24014 -0.23951 -0.19981 -0.16629 -0.00640 0.07269 0.08271 0.10221 0.10620 0.11162 0.11334 0.11913 0.12444 0.13396 0.13523 0.13675 0.14332 0.14479 0.16391 0.17235 0.17590 0.18032 0.18817 0.19499 0.19784 0.20022 0.20759 0.20791 0.21443 0.21705 0.22242 0.23110 0.23409 0.23712 0.25344 0.26020 0.27740 0.28547 0.28884 0.29341 0.29976 0.30228 0.31819 0.33514 0.33714 0.34941 0.35889 0.37009 0.37902 0.39201 0.40014 0.42621 0.43797 0.45641 0.45763 0.46829 0.47480 0.47641 0.48577 0.49086 0.50385 0.51877 0.52315 0.53153 0.54257 0.55748 0.58077 0.59109 0.62415 0.66429 0.66775 0.67738 0.69122 0.69886 0.72246 0.75888 0.78498 0.78849 0.83115 0.84900 0.93298 0.94578 0.95254 0.95790 0.97549 0.97764 1.00173 1.04351 1.04763 1.06233 1.07287 1.08247 1.12762 1.14198 1.15599 1.16110 1.18087 1.19803 1.19937 1.20500 1.23800 1.25988 1.29095 1.35231 1.36769 1.38859 1.42947 1.44634 1.49544 1.53241 22.40727 22.53494 22.59685 22.61433 22.62082 22.64785 22.68128 22.68557 22.68891 22.68914 22.73856 22.78088 31.46562 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.532254 -0.098076 -0.094851 -0.342537 -0.315865 -0.463439 -0.453435 -0.456343 -0.457254 -0.460989 0.578388 -0.469828 -0.463840 0.202050 0.201608 0.216920 0.211854 0.197127 0.197030 0.209494 0.197656 0.198616 0.206934 0.199195 0.208935 0.205433 0.199962 0.222018 0.215438 0.215214 0.262379 0.262458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.007416 0.103973 0.106758 -0.125617 -0.104011 -0.069282 -0.046285 -0.050794 -0.049124 -0.055593 0.578388 -0.247809 -0.033188 0.00000 5.67034012e-01 -1.78825084e-01 -3.43495615e-01 1.59727182e+02 3.69351790e+00 1.13655031e+02 1.30115977e+00 1.28084331e+00 1.11836117e+02 -46.4770 -42.6392 -0.0004 0.0005 0.0007 26.7331 33.0275 67.5340 150.4487 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3459 65.9909 150.3653 178.3546 246.6456 281.3362 292.5099 324.3567 342.5541 386.4424 421.0208 423.1709 455.9644 474.2579 584.6472 602.8282 633.5630 668.7259 706.7369 713.3498 770.0011 787.3689 825.8654 837.4216 867.9455 873.8350 882.1893 896.5198 910.9672 942.4410 955.3335 994.1410 1013.3946 1031.2082 1044.4140 1059.7822 1063.0053 1064.6106 1069.1753 1098.0309 1100.8419 1109.7060 1112.9747 1138.4716 1147.1510 1208.1926 1229.4672 1244.3377 1259.8270 1274.5592 1287.9409 1291.5623 1305.1598 1318.7534 1320.0991 1322.8059 1329.1805 1339.2349 1344.4958 1346.0454 1346.4000 1353.6196 1380.6869 1446.6661 1455.7368 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