Gaussian 09 GINC-KIMIK2104 CBGUSER 000005403 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:8,9,10,12,13,16,6,11,15,14,7,5,4,3,2,1/E:(1,2,3)(4,5)(9,10)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s2s13;s3s12;s14s15;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9609.inp" -scrdir="/scratch/" chk=000005403.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005403 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 7 32 14 34 15 35 5 6 17 8 9 10 7 18 19 11 20 21 22 23 24 25 26 27 28 29 12 13 15 30 14 31 16 16 33 1.4269 0.9724 1.3612 0.9727 1.3611 0.9726 1.4666 1.4531 1.0199 1.5324 1.5324 1.5331 1.5336 1.0945 1.092 1.513 1.0973 1.0963 1.096 1.0964 1.0952 1.0967 1.0975 1.0964 1.0973 1.095 1.3841 1.3842 1.395 1.0865 1.3949 1.0861 1.395 1.3949 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 15 5 5 6 4 4 4 8 8 9 4 4 4 7 7 18 1 1 1 6 6 11 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 12 11 11 15 11 11 14 2 2 13 3 3 12 14 14 15 1 2 3 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 14 14 14 15 15 15 16 16 16 32 34 35 6 17 17 8 9 10 9 10 10 7 18 19 18 19 19 6 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 15 30 30 14 31 31 13 16 16 12 16 16 15 33 33 107.3585 108.9313 108.9321 110.5891 109.9627 109.7019 108.5955 108.5626 109.3782 110.0639 110.1016 110.1022 110.8376 112.7069 110.0721 106.9281 107.4454 108.6574 110.2841 108.2126 107.0907 111.4765 109.6731 109.9961 111.3218 111.2039 111.3909 107.5156 107.7285 107.4841 113.7132 111.8152 110.0388 108.6565 105.5681 106.6323 111.76 110.0798 113.635 106.738 108.4964 105.7376 119.2219 119.223 121.5551 119.2182 121.1355 119.6463 119.2283 121.6734 119.0891 120.0071 119.9939 119.9991 119.9996 119.9914 120.0091 119.9902 120.0003 120.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 34 34 35 35 6 6 6 17 17 17 5 5 5 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 1 1 6 6 20 20 7 7 13 13 7 7 12 12 11 11 30 30 11 11 31 31 2 2 13 13 3 3 12 12 1 1 1 2 2 3 3 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 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 11 20 13 16 12 16 8 9 10 8 9 10 7 18 19 7 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 11 20 1 11 20 1 11 20 12 13 12 13 12 13 15 30 15 30 14 31 14 31 3 16 3 16 2 16 2 16 15 33 15 33 14 33 14 33 55.2536 177.4293 -64.0298 -179.9848 -0.0091 179.9818 0.0222 -179.566 -59.9087 60.2531 59.1284 178.7858 -61.0524 -179.8298 -60.0284 61.4458 -58.37 61.4314 -177.0945 59.5076 179.3732 -60.7547 -59.2078 60.6578 -179.4701 179.238 -60.8963 58.9758 75.2771 -48.2384 -166.5438 -165.9873 70.4971 -47.8082 -44.4336 -167.9491 73.7456 49.5528 167.982 -73.6457 -69.7015 48.7277 167.1 168.7672 -72.8037 45.5686 -59.7815 179.9878 57.9207 177.0171 56.7865 -65.2807 60.5191 -59.7116 178.2213 116.3332 -63.6685 -122.2245 57.7738 -0.344 179.6543 179.9998 0.0186 0.0015 -179.9797 179.9974 1.1127 -0.0044 -178.889 -179.957 0.0026 0.0245 179.9841 179.9788 0.0032 -1.1075 178.9169 -179.9748 0.0021 0.0009 179.9777 179.9559 -0.021 -0.0038 -179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8055 LenP2D= 26245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00284 0.00336 0.00342 0.00487 0.00824 0.00924 0.01571 0.01968 0.02155 0.02156 0.02159 0.02165 0.02176 0.02187 0.02205 0.02214 0.02242 0.02261 0.02778 0.04921 0.05092 0.05368 0.05432 0.05471 0.05518 0.05532 0.05575 0.05597 0.05623 0.05836 0.05992 0.06228 0.07973 0.08756 0.12587 0.12845 0.14854 0.15335 0.15404 0.15787 0.15953 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16023 0.16043 0.16129 0.16324 0.17654 0.18248 0.20027 0.22796 0.23490 0.23553 0.24617 0.24914 0.24994 0.26848 0.27673 0.29141 0.29342 0.29620 0.30702 0.33792 0.33927 0.33970 0.34052 0.34065 0.34081 0.34094 0.34141 0.34218 0.34262 0.34290 0.34527 0.35087 0.35220 0.35269 0.36067 0.37532 0.42298 0.42672 0.43178 0.43296 0.44323 0.46148 0.46475 0.47748 0.48004 0.50405 0.52692 0.52838 0.52883 0.53907 RFO step: Lambda=-1.31419945D-06. 1 2 3 0.00131518 0.00000157 0.00000000 0.00000156 0.00000067 0.00000067 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 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 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 2.74908 1.91495 2.66022 1.86955 2.66228 1.86910 2.84635 2.80475 1.94847 2.92560 2.92644 2.94011 2.96624 2.09752 2.08458 2.87468 2.10684 2.08734 2.08657 2.09337 2.08767 2.08671 2.08796 2.09143 2.08946 2.08876 2.67531 2.66750 2.66455 2.06867 2.66495 2.06306 2.67686 2.67511 2.07813 1.78436 1.93695 1.93606 2.08058 1.92167 1.94277 1.85338 1.90950 1.95081 1.90933 1.91620 1.92314 1.87961 1.99589 1.89579 1.92310 1.88429 1.88225 1.87430 1.93927 1.92034 1.93908 1.88933 1.90088 1.92858 1.93011 1.93983 1.89418 1.88991 1.87966 1.95755 1.92783 1.91966 1.88553 1.87554 1.89586 1.93519 1.93401 1.93888 1.88505 1.88734 1.88130 2.08212 2.09561 2.10494 2.08287 2.12529 2.07490 2.07954 2.09345 2.10978 2.03916 2.12618 2.11785 2.03861 2.13120 2.11337 2.06776 2.10842 2.10698 0.51277 2.63665 -1.53991 3.11029 -0.03139 -3.11389 0.02513 3.05948 -1.16482 0.97013 0.78367 2.84255 -1.30568 2.61070 -1.52888 0.57418 -1.40614 0.73746 2.84053 1.02819 3.12587 -1.07049 -1.03081 1.06687 -3.12949 3.13996 -1.04554 1.04128 1.14553 -0.95890 -3.05145 -3.11409 1.06466 -1.02788 -1.00589 -3.11033 1.08031 1.04657 3.13969 -1.05266 -1.00541 1.08771 -3.10464 -3.10949 -1.01637 1.07447 -0.73691 -2.86091 1.33586 -2.92459 1.23459 -0.85182 1.30710 -0.81690 -2.90331 2.81891 -0.35671 -1.37864 1.72892 0.70086 -2.47476 3.09760 -0.06167 -0.00978 3.11414 -3.10035 0.07209 0.00676 -3.10399 -3.13988 0.00426 0.01887 -3.12017 -3.13983 0.00184 -0.02938 3.11229 3.13448 0.00064 -0.00720 -3.14105 -3.13481 -0.00096 0.00410 3.13795 -0.00002 0.00002 0.00020 -0.00002 0.00022 -0.00002 -0.00006 0.00018 0.00000 0.00003 -0.00006 0.00003 -0.00015 -0.00006 0.00003 -0.00009 -0.00003 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00004 -0.00008 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 -0.00046 -0.00002 -0.00002 -0.00010 0.00007 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00025 -0.00009 -0.00005 -0.00010 -0.00005 0.00005 -0.00001 -0.00012 0.00000 0.00012 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00002 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-0.00023 -0.00270 -0.00244 -0.00255 -0.00318 -0.00293 -0.00303 -0.00306 -0.00281 -0.00292 0.00180 0.00202 0.00208 0.00169 0.00191 0.00197 0.00184 0.00207 0.00213 0.00019 0.00082 -0.00040 0.00067 0.00130 0.00008 0.00068 0.00131 0.00009 0.00020 -0.00033 -0.00015 -0.00068 0.00081 0.00028 -0.00011 0.00052 0.00041 0.00104 -0.00006 0.00041 -0.00058 -0.00011 -0.00012 0.00019 -0.00073 -0.00042 0.00042 0.00016 -0.00003 -0.00029 0.00015 0.00003 0.00042 0.00030 -0.00027 -0.00015 -0.00060 -0.00048 2.74937 1.91520 2.66070 1.86957 2.66281 1.86911 2.84628 2.80529 1.94848 2.92577 2.92627 2.94022 2.96581 2.09732 2.08468 2.87424 2.10690 2.08727 2.08657 2.09329 2.08761 2.08664 2.08790 2.09138 2.08937 2.08866 2.67533 2.66755 2.66436 2.06864 2.66493 2.06304 2.67672 2.67512 2.07800 1.78237 1.93684 1.93590 2.08042 1.92186 1.94240 1.85321 1.90929 1.95116 1.90906 1.91638 1.92325 1.88018 1.99531 1.89586 1.92289 1.88449 1.88223 1.87393 1.93848 1.91999 1.94003 1.88938 1.90138 1.92841 1.93010 1.93977 1.89424 1.89005 1.87971 1.95762 1.92777 1.91950 1.88533 1.87571 1.89606 1.93505 1.93439 1.93867 1.88511 1.88730 1.88126 2.08249 2.09560 2.10457 2.08296 2.12531 2.07479 2.07975 2.09392 2.10908 2.03899 2.12623 2.11797 2.03849 2.13104 2.11365 2.06742 2.10867 2.10707 0.51391 2.63826 -1.53843 3.11130 -0.03012 -3.11466 0.02404 3.05878 -1.16605 0.96913 0.78348 2.84183 -1.30617 2.61067 -1.52915 0.57357 -1.40643 0.73694 2.83966 1.02757 3.12521 -1.07114 -1.03094 1.06670 -3.12965 3.13976 -1.04579 1.04105 1.14283 -0.96135 -3.05400 -3.11727 1.06174 -1.03092 -1.00895 -3.11313 1.07740 1.04837 -3.14147 -1.05057 -1.00373 1.08962 -3.10267 -3.10765 -1.01430 1.07660 -0.73672 -2.86009 1.33546 -2.92392 1.23589 -0.85174 1.30778 -0.81559 -2.90322 2.81911 -0.35704 -1.37879 1.72824 0.70167 -2.47448 3.09749 -0.06115 -0.00937 3.11518 -3.10041 0.07250 0.00618 -3.10410 -3.14000 0.00445 0.01814 -3.12059 -3.13941 0.00201 -0.02942 3.11200 3.13463 0.00067 -0.00678 -3.14075 -3.13508 -0.00111 0.00350 3.13747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000463 0.000059 0.006929 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.723889e-06 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 7 32 14 34 15 35 5 6 17 8 9 10 7 18 19 11 20 21 22 23 24 25 26 27 28 29 12 13 15 30 14 31 16 16 33 1.4547 1.0133 1.4077 0.9893 1.4088 0.9891 1.5062 1.4842 1.0311 1.5482 1.5486 1.5558 1.5697 1.11 1.1031 1.5212 1.1149 1.1046 1.1042 1.1078 1.1047 1.1042 1.1049 1.1067 1.1057 1.1053 1.4157 1.4116 1.41 1.0947 1.4102 1.0917 1.4165 1.4156 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 14 15 5 5 6 4 4 4 8 8 9 4 4 4 7 7 18 1 1 1 6 6 11 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 12 11 11 15 11 11 14 2 2 13 3 3 12 14 14 15 1 2 3 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 14 14 14 15 15 15 16 16 16 32 34 35 6 17 17 8 9 10 9 10 10 7 18 19 18 19 19 6 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 15 30 30 14 31 31 13 16 16 12 16 16 15 33 33 102.2364 110.9788 110.9278 119.2083 110.1036 111.3123 106.191 109.4062 111.7731 109.3967 109.79 110.1881 107.6938 114.3562 108.6208 110.1852 107.9616 107.8447 107.3896 111.1119 110.0275 111.1009 108.2504 108.9124 110.4994 110.5872 111.1443 108.5287 108.2838 107.6968 112.1596 110.4566 109.9885 108.0328 107.4607 108.6247 110.8784 110.8109 111.0896 108.0056 108.1365 107.7907 119.2969 120.0698 120.6042 119.3394 121.7699 118.8831 119.1487 119.946 120.8812 116.8353 121.8209 121.3438 116.804 122.1089 121.087 118.474 120.8035 120.721 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 32 32 32 34 34 35 35 6 6 6 17 17 17 5 5 5 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 1 1 6 6 20 20 7 7 13 13 7 7 12 12 11 11 30 30 11 11 31 31 2 2 13 13 3 3 12 1 1 1 2 2 3 3 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 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 11 20 13 16 12 16 8 9 10 8 9 10 7 18 19 7 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 11 20 1 11 20 1 11 20 12 13 12 13 12 13 15 30 15 30 14 31 14 31 3 16 3 16 2 16 2 16 15 33 15 33 14 33 14 29.3794 151.0691 -88.2306 178.2063 -1.7986 -178.4128 1.4398 175.295 -66.7395 55.5845 44.9008 162.8663 -74.8097 149.5819 -87.5986 32.8982 -80.5661 42.2535 162.7503 58.9109 179.099 -61.3347 -59.0609 61.1272 -179.3064 179.9066 -59.9053 59.661 65.6341 -54.9411 -174.8352 -178.4241 61.0007 -58.8933 -57.6333 -178.2085 61.8974 59.9639 -180.1089 -60.3128 -57.606 62.3212 -177.8828 -178.1607 -58.2335 61.5626 -42.2217 -163.9183 76.5392 -167.5666 70.7368 -48.8056 74.8915 -46.8051 -166.3476 161.5119 -20.4378 -78.9903 99.06 40.1563 -141.7934 177.4795 -3.5333 -0.5601 178.4271 -177.6371 4.1303 0.3874 -177.8452 -179.902 0.2438 1.0814 -178.7728 -179.8992 0.1057 -1.6836 178.3213 179.5924 0.0365 -0.4127 -179.9686 -179.6115 -0.0551 0.2349 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:8,9,10,12,13,16,6,11,15,14,7,5,4,3,2,1/E:(1,2,3)(4,5)(9,10)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s2s13;s3s12;s14s15;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.181889 0.000000 5.708987 4.773505 0.000000 2.878134 6.596891 7.120230 0.000000 4.230880 7.261612 8.175286 1.466573 0.000000 2.430052 5.233361 5.886539 1.453058 2.400211 0.000000 1.426918 4.886875 4.886793 2.459379 3.767796 1.533565 0.000000 5.114733 8.698918 9.460727 2.435626 1.532371 3.740707 4.893497 0.000000 4.501131 6.733273 8.558772 2.435150 1.532402 2.838524 4.241428 2.511495 0.000000 5.121025 7.467506 7.964114 2.448155 1.533144 2.858545 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2.811183 2.209067 2.793011 4.357315 3.511030 2.817560 1.105324 5.047279 5.479598 5.715423 6.656643 6.455958 7.002138 3.296757 2.675235 2.554152 4.883707 4.369048 3.813094 3.804332 2.620272 3.821243 3.192510 1.791143 1.786375 0.000000 4.138295 5.320468 2.591460 4.598045 5.840739 3.310275 2.765812 6.996772 6.383982 5.983576 2.198758 1.094694 3.457004 3.913543 2.162789 3.440838 4.685245 2.859043 3.779874 2.549405 7.210606 7.937846 6.973410 5.906065 6.583065 7.403975 5.967254 7.037491 5.397823 0.000000 2.417460 2.625726 5.324107 4.451377 5.314023 3.619350 2.745071 6.426483 4.796048 6.218575 2.173239 3.442571 1.091727 2.181981 3.916697 3.455099 5.201987 4.415552 3.279192 3.673897 6.176832 7.202110 7.022530 4.240153 4.408515 5.767808 6.849369 6.994870 5.802274 4.359334 0.000000 1.013349 5.810549 6.838421 1.933695 3.008536 2.283208 1.941149 3.630005 3.163385 4.325677 3.220512 4.441668 3.640169 5.049476 5.650707 5.921813 2.475086 3.308681 2.692361 2.494372 3.238867 4.589112 4.077743 3.379354 2.677386 4.211270 4.730831 5.164065 4.469533 4.692723 3.205811 0.000000 6.147677 2.733533 2.737481 7.562732 8.492801 6.160900 5.454879 9.875511 8.241754 8.744840 3.934414 3.457509 3.461193 2.193478 2.191764 1.099697 8.112551 6.184421 5.840385 5.922734 9.939396 10.653420 10.251221 7.370045 8.271801 9.145702 9.174997 9.572174 7.906190 4.346227 4.365422 6.997982 0.000000 5.918853 0.989325 4.926412 7.710726 8.474424 6.526771 5.766924 9.782347 7.838794 9.002640 4.418200 4.697249 3.242450 1.989397 3.927020 2.524600 8.444608 6.924215 5.994484 6.499561 9.669435 10.472267 10.371796 6.978346 7.649509 8.660424 9.650385 9.707821 8.269063 5.772885 3.596481 6.759266 2.364993 0.000000 6.858076 4.928288 0.989086 7.782601 8.820729 6.329175 5.762320 10.173713 8.963211 8.807970 4.424090 3.242214 4.705579 3.932630 1.989603 2.529710 8.088021 5.956265 6.290872 5.870945 10.392133 11.009544 10.311116 8.169726 9.168430 9.897886 8.971849 9.720635 7.948951 3.563164 5.783671 7.623963 2.371170 4.719460 0.000000 0.9467819 0.2237071 0.2050530 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8026 LenP2D= 26064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.699981829662 -747.807113041538 -0.107131211876 -748.076469426173 -0.269356384634 -748.088278973682 -0.011809547510 -748.096403396914 -0.008124423232 -748.097245614365 -0.000842217451 -748.097268336664 -0.000022722299 -748.097272449594 -0.000004112930 -748.097216630414 0.000055819179 -748.097216764094 -0.000000133680 -748.097216844423 -0.000000080328 -748.097216938493 -0.000000094070 -748.097216943582 -0.000000005090 -748.097216943885 -0.000000000303 -748.097216943914 -0.000000000029 -748.097216943939 -0.000000000025 -748.097216944 16 7.456550112033e+02 -3.990571367651e+03 1.375073061959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 2818572288 MDV= 2624358734 LenX= 2624358734 LenY= 2624319089 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91492569e-01 3.62158853e-02 1.23231710e+00 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 8 8 8 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 0.015015865 -0.011793632 -0.023939982 -0.007047169 -0.029475573 -0.004330257 0.007920892 0.029538665 0.004940243 0.005264639 -0.002905655 -0.016565946 -0.008476260 -0.004088111 0.001306931 0.020677568 0.008309079 -0.005348864 0.001510157 -0.001332055 0.009265230 -0.003346124 -0.000774178 -0.002033118 -0.009760712 -0.010748947 0.001616643 -0.012162748 -0.002738454 0.015721492 -0.020821375 0.009718789 -0.006905973 0.005597710 0.018294971 0.004569659 -0.002186039 -0.022372441 -0.002046892 -0.005420207 0.018300191 -0.000953699 -0.011080385 -0.013062795 -0.004513139 0.006391181 -0.001163021 0.002412929 -0.002488900 0.012043577 -0.000078117 0.004054347 0.000114899 0.012177044 -0.000363071 -0.004706406 -0.000392246 0.000685862 0.011968527 0.008432675 0.001563212 -0.001544676 -0.005373938 -0.003640917 -0.002156642 0.004042605 -0.000065185 0.007460111 0.000629328 0.005124038 -0.000423703 0.002109020 0.001730147 0.001219233 -0.005433048 -0.005658244 -0.001359952 0.002671390 0.000951029 0.007017443 -0.000413812 -0.005336917 -0.001402758 0.003885065 0.005339935 -0.001768579 0.000497385 -0.000292742 0.005129116 -0.000454399 -0.002626937 -0.003035408 -0.002546839 -0.019444954 -0.000637365 -0.005196879 0.009094608 -0.002595113 0.002934322 0.013751323 -0.007969414 0.004096644 0.015546371 -0.001059725 0.005218543 0.029538665 0.009094583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.124153810955 -748.124304183342 -0.000150372386 -748.124302416068 0.000001767273 -748.124305179231 -0.000002763163 -748.124267118570 0.000038060661 -748.124267375648 -0.000000257078 -748.124267366682 0.000000008966 -748.124267481358 -0.000000114676 -748.124267486577 -0.000000005219 -748.124267486734 -0.000000000157 -748.124267486782 -0.000000000048 -748.124267486788 -0.000000000006 -748.124267487 12 7.444327211082e+02 -3.959427645007e+03 1.360381099565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 2818572288 MDV= 2624358734 LenX= 2624358734 LenY= 2624319089 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791076 -18.788176 -18.728476 -13.997861 -9.967396 -9.965357 -9.949385 -9.943290 -9.924580 -9.909738 -9.906851 -9.892018 -9.890619 -9.888401 -9.885017 -9.884621 -0.968295 -0.965136 -0.909180 -0.831587 -0.771479 -0.719155 -0.691485 -0.668097 -0.637825 -0.623507 -0.622046 -0.580024 -0.546235 -0.541026 -0.505339 -0.476872 -0.473914 -0.443331 -0.435614 -0.428735 -0.424374 -0.411735 -0.392874 -0.384833 -0.381096 -0.370237 -0.361209 -0.348095 -0.341620 -0.337103 -0.330649 -0.328588 -0.324740 -0.324580 -0.315865 -0.307269 -0.298909 -0.292350 -0.290352 -0.263693 -0.255202 -0.208604 -0.200819 -0.187529 -0.183196 -0.028831 -0.014963 0.026579 0.039662 0.049813 0.082852 0.084242 0.094451 0.097947 0.106592 0.109429 0.113746 0.114455 0.121951 0.128655 0.145593 0.151423 0.155475 0.159302 0.164730 0.170750 0.180284 0.183065 0.188324 0.191440 0.198864 0.202764 0.208326 0.220783 0.226759 0.230394 0.243909 0.249782 0.265270 0.275910 0.278698 0.285343 0.285496 0.294047 0.294949 0.304898 0.319722 0.331885 0.334989 0.346485 0.351906 0.363482 0.366103 0.373466 0.374321 0.378460 0.380723 0.394041 0.407699 0.411141 0.414795 0.429934 0.433440 0.438717 0.468474 0.473531 0.484106 0.494996 0.498335 0.511227 0.522909 0.541788 0.567661 0.587048 0.595530 0.630445 0.650488 0.656077 0.667202 0.678982 0.691747 0.714141 0.717143 0.725014 0.742933 0.757190 0.789610 0.815155 0.835477 0.848398 0.861610 0.883469 0.912488 0.931062 0.946476 0.953256 0.964092 0.972602 0.987648 0.992746 1.020678 1.031590 1.045072 1.059650 1.068039 1.084652 1.087833 1.099677 1.106236 1.129500 1.136325 1.140760 1.152863 1.192648 1.240734 1.244657 1.256925 1.281172 1.305930 1.320816 1.346900 1.438042 1.527503 1.689703 1.746080 1.778057 22.304856 22.489780 22.530865 22.548902 22.604349 22.631723 22.636716 22.646617 22.650582 22.668575 22.714271 22.788243 31.509899 41.507298 41.533155 41.570271 29.117028 29.116967 29.117892 22.049037 15.957291 15.957225 15.962716 15.958833 15.957754 15.954919 15.953807 15.953641 15.956061 15.956373 15.956199 15.953305 2.572262 2.590411 2.396256 1.786615 1.609978 1.513422 1.670196 1.791770 1.534693 1.391446 1.357940 1.580132 1.704713 1.718555 1.368837 1.685038 1.523330 1.394002 1.384463 1.280551 1.248901 1.220570 1.032165 1.362921 1.207539 1.371816 1.266419 1.107561 1.420753 1.173571 1.921350 1.475386 1.681806 1.169874 1.388823 1.620248 1.277660 2.058451 1.481939 1.897628 1.888242 1.706670 1.918191 1.888980 1.695238 1.576036 1.701576 1.394859 1.531630 1.206556 1.727205 1.100646 1.792612 1.260472 1.299767 1.300113 1.372631 1.482579 1.177967 1.453446 1.283456 1.338410 1.002127 1.047288 1.258853 1.193974 1.551621 2.186958 1.453590 1.512918 1.297448 1.430898 1.694549 1.509797 1.236466 1.492214 1.705247 1.448192 1.868428 1.921306 1.351368 1.246871 1.347046 1.182662 1.424447 1.223645 1.413783 1.766421 1.542064 1.654554 1.434817 1.613846 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-0.27134 0.01673 -0.00327 -0.01149 0.05533 -0.02049 0.02736 -0.00630 0.00200 -0.00500 0.01302 0.02700 0.05426 0.01512 -0.00370 -0.01027 -0.00128 -0.00786 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85945 0.94181 0.92955 1.05930 1.21520 1.16523 0.27897 0.46061 0.43112 1.13232 0.85943 0.94952 0.90011 1.08984 1.07979 1.28177 0.29689 0.34522 0.50246 1.13231 0.85944 0.94869 0.89981 1.04593 1.16781 1.23904 0.25934 0.42424 0.46627 1.15937 0.83100 0.82435 0.79975 0.90588 0.99912 1.13205 0.10891 0.20972 0.43498 1.17449 0.81408 0.73858 0.44899 0.80925 0.85383 0.84820 -0.00048 0.04604 0.00182 1.17434 0.81419 0.73214 0.63921 0.78428 0.95608 0.88702 0.03169 0.28025 0.13758 1.17442 0.81399 0.73689 0.62766 0.87745 0.87708 0.80046 0.05980 0.13504 0.08228 1.17426 0.81424 0.72533 0.70170 0.88007 0.91223 0.91219 0.16446 0.21725 0.21333 1.17426 0.81427 0.72611 0.68719 0.91981 0.85860 0.92767 0.20990 0.12582 0.23703 1.17427 0.81428 0.72560 0.69053 0.92091 0.90971 0.87113 0.22131 0.21553 0.14425 1.17442 0.81394 0.75919 0.39025 0.88276 0.90240 0.79415 -0.12121 -0.22764 0.10447 1.17426 0.81409 0.73988 0.56611 0.88129 0.92590 0.84677 0.17655 0.23172 0.23638 1.17428 0.81404 0.74259 0.57961 0.88916 0.91477 0.84442 0.16126 0.20504 0.23177 1.17448 0.81398 0.77681 0.30854 0.92604 0.76177 0.83264 -0.06409 -0.00485 0.11319 1.17448 0.81400 0.77671 0.30655 0.87764 0.84963 0.79411 -0.03113 -0.04953 0.13867 1.17423 0.81417 0.73163 0.56293 0.90009 0.89168 0.87509 0.20355 0.16337 0.27664 0.50427 0.23190 0.51479 0.26108 0.51445 0.24828 0.51630 0.28482 0.50918 0.25874 0.51008 0.27548 0.51090 0.28534 0.51210 0.27314 0.50934 0.26239 0.51019 0.27943 0.51070 0.28319 0.50983 0.27571 0.51217 0.26056 0.51144 0.23419 0.50502 0.19079 0.46118 0.18154 0.51141 0.27708 0.48652 0.16365 0.48600 0.16230 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 O O O 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 -0.473563 -0.437346 -0.442886 -0.405139 0.265190 -0.436774 -0.185076 -0.715069 -0.680655 -0.687517 0.527253 -0.592954 -0.556952 0.361476 0.348875 -0.593370 0.263827 0.224134 0.237274 0.198881 0.232083 0.214440 0.203761 0.214764 0.228264 0.210372 0.206115 0.214458 0.227267 0.254370 0.304181 0.357277 0.211508 0.349830 0.351702 0.00000 -1.72078533e-01 2.22053567e-01 1.33278466e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4374 0.5644 3.3876 3.4620 -63.2370 -98.2206 -105.9472 -9.2749 5.0745 -4.3337 25.8979 -9.0857 -16.8122 -9.2749 5.0745 -4.3337 165.8017 16.7670 7.7732 5.4237 -36.4557 37.0261 14.8231 3.7963 -2.7613 -5.4834 -4535.2661 -939.2463 -701.7378 -89.1847 237.6904 -0.1814 -131.1063 77.4177 -105.9873 -1007.8760 -1020.1242 -275.3613 -49.7896 25.3116 44.8038 0 -748.1242675 5.133E-9 1.011E-4 19.254459,-6.7549624,-12.4994965,-6.8956371,3.7727322,-3.2220019 C01 [X(C12H19N1O3)] -0.1720785 0.2220536 1.3327847 @ 0.000195254 -0.000224493 -0.000208131 0.000074509 -0.000188397 -0.000078856 0.000162091 0.000154986 0.000091144 -0.000308749 -0.000042569 -0.000026789 0.000142431 0.000049524 0.000065951 0.000162886 -0.000062669 -0.000192376 -0.000034935 0.000192309 0.000476507 -0.000030692 0.000032753 -0.000083415 -0.000011404 0.000048682 -0.000036696 -0.000047205 -0.000028334 0.000027923 -0.000105771 0.000075113 -0.000196770 0.000114071 -0.000070180 -0.000016661 -0.000039563 0.000027248 0.000089496 -0.000107555 0.000183234 0.000050572 -0.000276204 -0.000139722 -0.000123130 0.000118206 -0.000066655 -0.000000024 0.000047368 0.000009431 -0.000006296 -0.000019902 -0.000000892 -0.000076908 0.000010048 -0.000015777 0.000023214 -0.000062597 -0.000044356 -0.000049291 0.000007219 0.000000059 0.000030722 -0.000003837 0.000000954 0.000002900 0.000008868 -0.000024374 0.000010143 0.000003011 -0.000005900 -0.000036520 0.000004139 0.000011935 0.000027755 -0.000007027 0.000011419 0.000016563 -0.000003530 -0.000018828 -0.000003006 0.000031055 0.000011067 0.000036275 -0.000028780 0.000000615 -0.000021588 -0.000002113 -0.000012350 0.000034282 0.000078008 -0.000047579 -0.000009956 0.000015204 0.000177515 0.000169682 -0.000025453 0.000020951 -0.000017106 -0.000028239 -0.000000879 0.000020922 -0.000030811 -0.000013844 0.000009467 206.1332999999999 AuxInfo=1/0/N:8,9,10,12,13,16,6,11,15,14,7,5,4,3,2,1/E:(1,2,3)(4,5)(9,10)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s2s13;s3s12;s14s15;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000005403 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:8,9,10,12,13,16,6,11,15,14,7,5,4,3,2,1/E:(1,2,3)(4,5)(9,10)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s2s13;s3s12;s14s15;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10739.inp" -scrdir="/scratch/" chk=000005403-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005403 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000414 0.000118 0.069414 0.029114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.018849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.4895591800 198 460 198 61 61 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 35 35 35 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 0 206.1332999999999 AuxInfo=1/0/N:8,9,10,12,13,16,6,11,15,14,7,5,4,3,2,1/E:(1,2,3)(4,5)(9,10)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s2s13;s3s12;s14s15;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.985409 0.000000 6.114948 4.937063 0.000000 2.654985 6.832131 6.917495 0.000000 3.840810 7.597535 8.000817 1.506223 0.000000 2.438251 5.720483 5.484070 1.484210 2.579423 0.000000 1.454748 4.941024 4.934408 2.466350 3.824339 1.569669 0.000000 4.612007 8.865262 9.315823 2.442531 1.548162 3.849051 4.849118 0.000000 3.881878 6.949770 8.251806 2.493376 1.548605 3.138862 4.175656 2.527336 0.000000 5.015541 8.218192 7.996967 2.535324 1.555841 3.087511 4.607103 2.539388 2.545936 0.000000 2.454501 3.696700 3.702699 3.803527 4.988377 2.548966 1.521214 6.192784 5.073789 5.564653 0.000000 3.747078 4.226029 2.400935 4.651228 5.843537 3.271317 2.534956 7.086080 6.121185 6.121645 1.415713 0.000000 2.793424 2.400589 4.232975 4.585350 5.565897 3.464736 2.541356 6.789040 5.252242 6.262008 1.411579 2.455927 0.000000 4.195187 1.407729 3.743078 5.892741 6.805189 4.653506 3.830624 8.105753 6.413792 7.341596 2.433212 2.819262 1.410233 0.000000 4.878419 3.739763 1.408820 5.944004 7.031619 4.513173 3.828459 8.353605 7.135945 7.222335 2.438975 1.410023 2.825301 2.433634 0.000000 5.079393 2.468017 2.471604 6.490906 7.470000 5.103194 4.355241 8.824112 7.281234 7.786301 2.834719 2.460362 2.464460 1.416534 1.415609 0.000000 3.164698 7.585045 7.167255 1.031087 2.097492 2.092471 2.853962 2.522561 3.378670 2.869590 4.282380 4.951917 5.249936 6.553154 6.319615 7.030145 0.000000 3.396643 6.219258 5.064478 2.189453 3.131415 1.109960 2.213195 4.373488 3.927242 3.131370 2.894055 3.117054 4.022696 5.023826 4.339818 5.174362 2.423731 0.000000 2.786800 5.195356 5.551408 2.113126 2.669404 1.103113 2.179141 4.134409 2.709349 3.077499 2.667563 3.484834 3.197535 4.276799 4.493689 4.841906 2.970325 1.788654 0.000000 2.114278 5.733484 4.971900 2.835480 4.323010 2.191562 1.114891 5.139938 4.966754 5.034798 2.157891 2.697888 3.367034 4.538730 4.074175 4.843315 2.815295 2.460038 3.079712 0.000000 4.252006 8.715251 9.546384 2.676399 2.194222 4.117964 4.799085 1.104575 2.765705 3.507579 6.186844 7.218479 6.671966 8.038863 8.493953 8.874660 2.787565 4.828433 4.430947 5.087118 0.000000 5.566841 9.563347 10.176650 3.421025 2.195034 4.729620 5.831657 1.104167 2.783889 2.785921 7.101808 7.998549 7.609044 8.883274 9.215489 9.630568 3.575905 5.213696 4.843016 6.194558 1.792880 0.000000 5.021190 9.473050 9.404458 2.707807 2.204813 4.099820 5.075437 1.107761 3.504422 2.793898 6.486485 7.228862 7.269995 8.591698 8.557072 9.184365 2.348624 4.409925 4.609832 5.136676 1.793033 1.786043 0.000000 3.849588 6.138475 7.522800 2.818816 2.215681 2.905320 3.948257 3.509137 1.104747 2.800122 4.542735 5.534291 4.603190 5.629462 6.405839 6.463992 3.805095 3.642039 2.128223 4.875739 3.797668 3.798553 4.381799 0.000000 3.411492 6.709293 8.470910 2.707267 2.193817 3.432206 4.082252 2.781016 1.104240 3.511549 5.024575 6.234432 5.053160 6.281475 7.257246 7.296445 3.574528 4.401733 3.104034 4.883978 2.560932 3.152348 3.798109 1.787480 0.000000 4.960209 7.795249 9.210355 3.453088 2.188325 4.166963 5.275432 2.756751 1.104900 2.801695 6.138776 7.152530 6.256252 7.352293 8.120972 8.226625 4.227606 4.848790 3.688802 6.048211 3.094561 2.554185 3.783587 1.781509 1.794286 0.000000 5.417625 8.882281 8.106383 2.805851 2.207450 3.404296 4.863844 2.774915 3.515678 1.106738 5.904858 6.297985 6.795142 7.886762 7.465769 8.201789 2.736088 3.184322 3.693898 5.053745 3.795781 3.113605 2.570479 3.831880 4.369562 3.806473 0.000000 5.905182 8.930276 8.947731 3.493305 2.205806 4.115926 5.622312 2.811850 2.786553 1.105694 6.538135 7.130269 7.115413 8.156879 8.168405 8.650842 3.846976 4.202930 3.945491 6.106235 3.823460 2.604436 3.175841 3.117743 3.812122 2.587498 1.789959 0.000000 4.971069 7.550846 7.185168 2.811183 2.209066 2.793010 4.357315 3.511030 2.817560 1.105324 5.047279 5.479598 5.715422 6.656643 6.455959 7.002138 3.296758 2.675235 2.554151 4.883707 4.369048 3.813094 3.804332 2.620272 3.821242 3.192510 1.791144 1.786375 0.000000 4.138295 5.320468 2.591460 4.598045 5.840739 3.310275 2.765813 6.996773 6.383983 5.983576 2.198759 1.094694 3.457004 3.913543 2.162789 3.440838 4.685244 2.859043 3.779875 2.549406 7.210606 7.937846 6.973410 5.906065 6.583065 7.403976 5.967254 7.037490 5.397823 0.000000 2.417460 2.625726 5.324106 4.451378 5.314023 3.619350 2.745071 6.426484 4.796047 6.218576 2.173239 3.442572 1.091727 2.181982 3.916697 3.455100 5.201987 4.415552 3.279192 3.673897 6.176831 7.202110 7.022530 4.240153 4.408514 5.767808 6.849369 6.994869 5.802273 4.359335 0.000000 1.013349 5.810549 6.838420 1.933695 3.008536 2.283208 1.941149 3.630005 3.163385 4.325677 3.220512 4.441667 3.640169 5.049475 5.650707 5.921813 2.475086 3.308681 2.692361 2.494371 3.238867 4.589113 4.077743 3.379354 2.677386 4.211270 4.730831 5.164065 4.469532 4.692723 3.205811 0.000000 6.147676 2.733532 2.737481 7.562732 8.492801 6.160899 5.454878 9.875511 8.241754 8.744840 3.934414 3.457510 3.461193 2.193477 2.191764 1.099696 8.112550 6.184420 5.840385 5.922733 9.939395 10.653420 10.251220 7.370044 8.271800 9.145701 9.174997 9.572173 7.906190 4.346227 4.365422 6.997981 0.000000 5.918853 0.989325 4.926412 7.710727 8.474424 6.526771 5.766923 9.782347 7.838794 9.002641 4.418200 4.697250 3.242451 1.989398 3.927020 2.524601 8.444608 6.924215 5.994485 6.499561 9.669436 10.472267 10.371796 6.978346 7.649509 8.660424 9.650385 9.707821 8.269063 5.772886 3.596482 6.759266 2.364993 0.000000 6.858076 4.928288 0.989086 7.782601 8.820729 6.329175 5.762319 10.173714 8.963210 8.807970 4.424090 3.242214 4.705578 3.932629 1.989603 2.529710 8.088021 5.956265 6.290872 5.870945 10.392133 11.009544 10.311115 8.169726 9.168429 9.897885 8.971849 9.720634 7.948951 3.563164 5.783671 7.623962 2.371170 4.719460 0.000000 C12H19NO3 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 0 206.1332999999999 AuxInfo=1/0/N:8,9,10,12,13,16,6,11,15,14,7,5,4,3,2,1/E:(1,2,3)(4,5)(9,10)(14,15)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s2s13;s3s12;s14s15;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s1;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9467820 0.2237071 0.2050530 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= 9045 NPrTT= 45543 LenC2= 8026 LenP2D= 26064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.19D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.756656513957 -747.848884040591 -0.092227526634 -748.099184521636 -0.250300481045 -748.115118590100 -0.015934068464 -748.123282695704 -0.008164105604 -748.124253151613 -0.000970455909 -748.124283998999 -0.000030847386 -748.124289213071 -0.000005214072 -748.124257307590 0.000031905481 -748.124257458936 -0.000000151346 -748.124257577832 -0.000000118897 -748.124257710698 -0.000000132866 -748.124257718965 -0.000000008267 -748.124257719261 -0.000000000295 -748.124257719314 -0.000000000053 -748.124257719306 0.000000000008 -748.124257719 16 7.444328122138e+02 -3.959427624636e+03 1.360380995523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154087. IVT= 139336 IEndB= 139336 NGot= 2818572288 MDV= 2624358402 LenX= 2624358402 LenY= 2624318757 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025019. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.74D+02 9.98D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 7.71D+01 1.84D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 3.53D-01 6.79D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 2.16D-04 1.49D-03. 57 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 2.82D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 2.92D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 1.02D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.756 -1.148 151.964 -17.136 -4.644 106.977 289.691 -5.790 306.268 -44.470 -13.829 178.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.100S 2017-04-14T04:22:09.000+02:00 -18.79107 -18.78818 -18.72847 -13.99788 -9.96740 -9.96536 -9.94938 -9.94329 -9.92459 -9.90974 -9.90684 -9.89203 -9.89061 -9.88839 -9.88501 -9.88463 -0.96829 -0.96514 -0.90918 -0.83160 -0.77148 -0.71915 -0.69149 -0.66810 -0.63783 -0.62350 -0.62204 -0.58003 -0.54624 -0.54103 -0.50534 -0.47687 -0.47392 -0.44333 -0.43562 -0.42874 -0.42437 -0.41174 -0.39287 -0.38483 -0.38109 -0.37024 -0.36121 -0.34809 -0.34162 -0.33710 -0.33065 -0.32859 -0.32474 -0.32458 -0.31587 -0.30727 -0.29891 -0.29235 -0.29035 -0.26370 -0.25521 -0.20860 -0.20083 -0.18754 -0.18320 -0.02883 -0.01496 0.02658 0.03966 0.04982 0.08285 0.08425 0.09445 0.09794 0.10659 0.10943 0.11375 0.11445 0.12195 0.12865 0.14559 0.15142 0.15547 0.15930 0.16473 0.17074 0.18029 0.18307 0.18832 0.19144 0.19886 0.20276 0.20833 0.22079 0.22676 0.23042 0.24392 0.24980 0.26527 0.27591 0.27870 0.28534 0.28552 0.29404 0.29495 0.30491 0.31971 0.33190 0.33499 0.34645 0.35190 0.36347 0.36611 0.37349 0.37432 0.37846 0.38074 0.39403 0.40768 0.41115 0.41478 0.42990 0.43345 0.43871 0.46847 0.47353 0.48413 0.49501 0.49836 0.51124 0.52292 0.54179 0.56767 0.58706 0.59552 0.63045 0.65047 0.65607 0.66721 0.67899 0.69177 0.71415 0.71715 0.72504 0.74296 0.75718 0.78963 0.81514 0.83550 0.84839 0.86161 0.88348 0.91250 0.93106 0.94649 0.95326 0.96409 0.97261 0.98766 0.99275 1.02067 1.03158 1.04508 1.05967 1.06806 1.08466 1.08782 1.09968 1.10626 1.12953 1.13635 1.14077 1.15285 1.19266 1.24073 1.24471 1.25693 1.28117 1.30593 1.32080 1.34691 1.43804 1.52751 1.68971 1.74607 1.77806 22.30485 22.48979 22.53086 22.54890 22.60435 22.63174 22.63672 22.64662 22.65058 22.66858 22.71426 22.78824 31.50988 41.50730 41.53316 41.57027 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 O O O 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 -0.473563 -0.437336 -0.442914 -0.405282 0.265633 -0.436910 -0.184982 -0.715164 -0.680778 -0.687570 0.527256 -0.592931 -0.556956 0.361387 0.349137 -0.593603 0.263852 0.224163 0.237311 0.198870 0.232087 0.214438 0.203758 0.214764 0.228263 0.210389 0.206088 0.214446 0.227251 0.254388 0.304183 0.357267 0.211551 0.349825 0.351684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.116297 -0.087511 -0.091230 -0.141430 0.265633 0.024564 0.013889 -0.064881 -0.027362 -0.039785 0.527256 -0.338544 -0.252773 0.361387 0.349137 -0.382052 0.00000 -2.01830209e-01 -8.14187328e-01 -1.07296667e+00 1.94755746e+02 -1.14756094e+00 1.51964400e+02 -1.71359839e+01 -4.64437624e+00 1.06977265e+02 -5.0541 -1.2957 -0.0005 -0.0004 0.0002 5.1733 15.0322 30.2683 38.9882 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9407 30.0495 38.9405 58.3115 109.7287 161.5870 174.7026 210.9432 219.1678 222.0845 230.3479 244.6097 256.0836 262.4695 306.5553 325.5786 330.5841 339.3837 353.7062 355.6859 415.1400 446.1135 465.1981 489.8671 505.2774 523.7596 552.8650 594.1140 598.1123 639.7431 673.6775 712.4672 749.4790 785.8853 805.1369 858.0341 862.6252 888.8355 902.4413 907.1928 924.2430 942.0652 962.3840 978.5441 984.7064 1005.7265 1020.6576 1042.9893 1064.0174 1085.0911 1121.5174 1130.6168 1169.5249 1174.3726 1175.8115 1211.9247 1236.4732 1256.3724 1272.2544 1277.7591 1316.6566 1321.1815 1329.5934 1374.2405 1377.7002 1399.9176 1400.9560 1407.4973 1442.6202 1449.9559 1458.8890 1461.7889 1467.0630 1474.7486 1481.6254 1487.2923 1489.5221 1493.6432 1602.4487 1640.7917 2905.9686 2960.5028 2969.9844 2974.1240 2986.3268 3063.8197 3068.5300 3071.4579 3072.8867 3081.9649 3088.2102 3094.6215 3099.5433 3153.3697 3186.2499 3192.2131 3417.4481 3580.4322 3584.7783 4.4399 3.1169 3.4980 4.4645 2.6383 2.2673 1.9498 4.6734 2.4251 3.1593 3.4447 1.1580 1.1705 2.4911 4.6584 1.1227 1.1405 2.3258 4.3123 2.8781 2.4802 2.2103 3.3440 2.8116 5.7920 6.5550 3.8832 4.4205 3.4085 1.9119 1.9143 2.2364 3.6244 1.7093 1.1523 2.0167 2.1454 2.2159 1.4241 1.7896 1.5906 1.2088 3.9997 4.6524 4.0344 1.6951 1.4047 2.5139 2.5741 3.5124 1.5131 1.4344 1.3212 1.2757 1.3531 2.4993 2.9673 1.3238 2.1142 1.2124 1.2964 1.9771 1.7167 1.2082 1.2270 1.6669 1.2386 5.3220 1.1839 1.0684 1.0631 1.0529 1.1187 2.7435 1.0645 1.1040 2.9931 1.0606 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