Gaussian 09 GINC-KIMIK2023 CBGUSER 000100846 EM64L-G09RevD.01 25-Jul-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 170.14579999999995 0 1 AuxInfo=1/0/N:9,5,14,12,13,10,11,3,4,6,7,8,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:33NCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s2;s5;s8;s8;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21598.inp" -scrdir="/scratch/" chk=000100846.chk nprocshared=4 mem=7GB #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 000100846 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 7 25 3 4 5 8 6 15 16 7 17 18 9 19 20 21 22 23 24 10 11 26 27 28 12 29 13 30 14 31 14 32 33 1.4613 1.4612 1.0194 1.5572 1.5568 1.5455 1.5437 1.5328 1.0999 1.0953 1.5307 1.0964 1.0992 1.5149 1.098 1.0965 1.0914 1.0964 1.0956 1.0962 1.3911 1.391 1.0929 1.0931 1.0965 1.3949 1.0814 1.3949 1.0856 1.3948 1.0862 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 3 4 4 5 2 2 2 6 6 15 2 2 2 7 7 17 2 2 2 9 9 19 1 1 1 3 3 21 1 1 1 4 4 23 2 2 10 5 5 5 26 26 27 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 25 25 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 10 11 11 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 13 33 33 111.7065 109.499 109.5334 105.6278 107.8679 114.9511 108.912 112.3203 106.9862 113.0151 109.1872 112.6295 107.7855 108.3744 105.4722 112.3244 111.34 109.5745 108.9545 108.5447 105.8627 111.2323 110.191 111.7372 108.6908 109.2019 105.5935 111.5981 108.886 108.0023 114.0225 108.1911 105.8194 111.1421 108.551 110.417 108.8652 110.9211 106.8049 119.7259 119.7294 120.5448 112.9308 113.5858 108.7709 108.8097 106.0949 106.1634 119.733 124.1973 115.9444 119.7283 121.8192 118.4518 119.9935 120.0635 119.9367 119.9958 120.0172 119.987 120.0047 119.9983 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 25 25 25 6 6 6 25 25 25 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 11 11 2 2 10 10 8 8 29 29 8 8 30 30 10 10 31 31 11 11 32 32 1 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 21 22 3 21 22 4 23 24 4 23 24 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 56.7661 -69.9738 175.5623 178.2816 51.5417 -62.9222 -58.1007 -177.8003 65.4355 -179.5963 60.704 -56.0601 53.4597 -66.488 176.6987 169.8057 49.858 -66.9554 -70.9501 169.1022 52.2889 -54.6274 -177.135 66.0974 -170.2613 67.2311 -49.5366 71.4132 -51.0944 -167.8621 65.5239 -55.0859 -172.1482 179.7061 59.0963 -57.966 -58.6644 -179.2742 63.6635 -0.0035 -179.9787 -120.8137 59.2111 119.7302 -60.245 -56.252 67.6372 -174.9356 64.4962 -171.6146 -54.1874 178.1847 -57.9261 59.5011 58.8166 178.329 -64.4311 -177.337 -57.8246 59.4152 -62.4998 57.0126 174.2525 -62.5028 62.0179 -179.9999 58.9865 -176.4928 -58.5106 173.7149 -61.7644 56.2177 -179.9776 -4.2178 -0.0026 175.7571 179.9855 -0.3241 0.0105 179.7009 -0.0034 179.0825 -176.1038 2.9821 -0.0124 179.978 -179.7132 0.2772 0.0015 179.7973 -179.0855 0.7102 0.0064 -179.7894 -179.984 0.2203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7211 LenP2D= 24782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.01D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00339 0.00433 0.00602 0.00866 0.00914 0.01355 0.01490 0.02127 0.02156 0.02158 0.02161 0.02164 0.02176 0.02189 0.02216 0.02266 0.03383 0.03460 0.04056 0.04387 0.04801 0.04907 0.05042 0.05478 0.05519 0.05707 0.05768 0.05948 0.06106 0.06806 0.07579 0.08341 0.08424 0.08533 0.08809 0.08927 0.09113 0.09222 0.11942 0.12516 0.12649 0.13474 0.15425 0.15733 0.15969 0.16000 0.16001 0.16017 0.16045 0.16071 0.16215 0.16878 0.20269 0.21986 0.22013 0.23020 0.23657 0.26357 0.26685 0.27800 0.28371 0.28719 0.29901 0.30723 0.32121 0.33190 0.33710 0.33799 0.33955 0.34005 0.34093 0.34101 0.34165 0.34249 0.34430 0.34502 0.34621 0.34965 0.34997 0.35258 0.35286 0.35301 0.35559 0.35890 0.36751 0.42271 0.43920 0.44142 0.45970 0.46475 0.47282 0.49443 RFO step: Lambda=-2.25595484D-07. 1 2 3 0.00139379 0.00000141 0.00000000 0.00000113 0.00000022 0.00000022 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 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 2.80013 2.80081 1.94358 2.94930 2.95994 2.96962 2.92951 2.91990 2.09311 2.08915 2.91283 2.08968 2.09280 2.91662 2.09688 2.09558 2.11190 2.09084 2.09012 2.11410 2.68401 2.68896 2.08874 2.08763 2.08931 2.67204 2.06807 2.66758 2.07106 2.66842 2.07182 2.67181 2.07182 2.07075 1.96026 1.95633 1.95884 1.85447 1.91387 1.98010 1.87748 1.94548 1.88984 1.97881 1.87540 1.94783 1.87937 1.91334 1.86382 1.96886 1.93759 1.88296 1.91461 1.88635 1.86982 2.02123 1.88001 1.88701 1.90821 1.90213 1.85850 1.91348 1.96043 1.89474 1.91091 1.90868 1.87469 1.90481 1.89506 1.96860 1.91395 1.90304 1.87785 2.14403 2.09427 2.04279 1.95011 1.94286 1.92654 1.88481 1.87413 1.88258 2.12223 2.09490 2.06604 2.12448 2.09205 2.06664 2.10177 2.08685 2.09456 2.09959 2.08871 2.09488 2.07544 2.10446 2.10328 1.03691 -1.09175 3.12100 -3.02196 1.13256 -0.93787 -1.05658 3.14101 1.06142 3.00363 0.91803 -1.16155 0.92782 -1.14674 3.09872 2.95206 0.87750 -1.16022 -1.21581 2.99282 0.95509 -0.94685 -3.10394 1.13543 -2.99548 1.13061 -0.91321 1.21845 -0.93865 -2.98247 1.08708 -1.05477 -3.05674 3.09670 0.95485 -1.04713 -1.08178 3.05955 1.05758 -0.29979 2.91345 -2.39238 0.82087 1.82896 -1.24098 -0.98945 1.16856 -3.06496 1.08282 -3.04235 -0.99269 3.10425 -1.02092 1.02874 1.02652 3.10038 -1.13085 -3.08691 -1.01305 1.03890 -1.05379 1.02007 3.07203 -1.10189 1.00699 3.09709 1.02500 3.13388 -1.05920 3.04995 -1.12436 0.96575 -3.08257 0.05328 -0.01065 3.12520 3.08541 -0.05213 0.01140 -3.12614 0.00238 -3.14059 -3.13355 0.00666 -0.00388 3.14006 3.13372 -0.00552 0.00554 -3.14000 -3.13467 0.00299 -0.00480 3.14073 3.13443 -0.00322 -0.00009 -0.00009 0.00000 0.00005 0.00003 0.00002 0.00005 0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00003 -0.00009 -0.00002 -0.00010 0.00000 -0.00008 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 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0.00001 0.00017 -0.00010 0.00001 -0.00025 2.79958 2.80019 1.94346 2.94946 2.96000 2.96976 2.92972 2.91999 2.09314 2.08911 2.91295 2.08961 2.09278 2.91663 2.09682 2.09556 2.11199 2.09087 2.09018 2.11415 2.68401 2.68896 2.08872 2.08759 2.08927 2.67187 2.06804 2.66746 2.07104 2.66830 2.07180 2.67172 2.07178 2.07072 1.96083 1.95679 1.95937 1.85450 1.91378 1.98012 1.87752 1.94521 1.89010 1.97913 1.87554 1.94757 1.87929 1.91317 1.86385 1.96892 1.93763 1.88311 1.91438 1.88630 1.86986 2.02122 1.87981 1.88722 1.90822 1.90222 1.85837 1.91357 1.96040 1.89481 1.91082 1.90868 1.87465 1.90498 1.89510 1.96867 1.91398 1.90283 1.87775 2.14421 2.09425 2.04268 1.95002 1.94274 1.92670 1.88479 1.87420 1.88260 2.12229 2.09483 2.06605 2.12455 2.09207 2.06655 2.10176 2.08689 2.09453 2.09954 2.08869 2.09496 2.07549 2.10436 2.10332 1.03625 -1.09234 3.12044 -3.02104 1.13355 -0.93686 -1.05622 3.14120 1.06168 3.00245 0.91669 -1.16284 0.92726 -1.14749 3.09799 2.95152 0.87677 -1.16094 -1.21606 2.99238 0.95467 -0.94639 -3.10325 1.13596 -2.99496 1.13137 -0.91261 1.21878 -0.93807 -2.98205 1.08527 -1.05644 -3.05827 3.09489 0.95318 -1.04865 -1.08374 3.05773 1.05590 -0.30003 2.91240 -2.39246 0.81996 1.82882 -1.24194 -0.98862 1.16936 -3.06427 1.08396 -3.04125 -0.99168 3.10530 -1.01991 1.02965 1.02613 3.10016 -1.13130 -3.08739 -1.01336 1.03837 -1.05437 1.01966 3.07139 -1.10348 1.00522 3.09537 1.02316 3.13186 -1.06117 3.04800 -1.12648 0.96367 -3.08313 0.05277 -0.01041 3.12549 3.08595 -0.05142 0.01116 -3.12621 0.00236 -3.14054 -3.13364 0.00665 -0.00383 3.14027 3.13360 -0.00548 0.00535 -3.13991 -3.13493 0.00299 -0.00463 3.14063 3.13445 -0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.009323 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.200907e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 7 25 3 4 5 8 6 15 16 7 17 18 9 19 20 21 22 23 24 10 11 26 27 28 12 29 13 30 14 31 14 32 33 1.4818 1.4821 1.0285 1.5607 1.5663 1.5715 1.5502 1.5451 1.1076 1.1055 1.5414 1.1058 1.1075 1.5434 1.1096 1.1089 1.1176 1.1064 1.106 1.1187 1.4203 1.4229 1.1053 1.1047 1.1056 1.414 1.0944 1.4116 1.096 1.4121 1.0964 1.4139 1.0964 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 7 3 3 3 4 4 5 2 2 2 6 6 15 2 2 2 7 7 17 2 2 2 9 9 19 1 1 1 3 3 21 1 1 1 4 4 23 2 2 10 5 5 5 26 26 27 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 25 25 4 5 8 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 10 11 11 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 13 33 33 112.3145 112.0896 112.2335 106.2535 109.6567 113.4513 107.5718 111.4681 108.2796 113.3775 107.4523 111.6022 107.68 109.6261 106.7889 112.8073 111.0156 107.8857 109.6992 108.0798 107.1325 115.8082 107.7164 108.1174 109.3322 108.984 106.4845 109.6342 112.3243 108.5606 109.487 109.3592 107.4116 109.1375 108.5791 112.7926 109.6611 109.0359 107.5928 122.8439 119.9928 117.0431 111.7328 111.3178 110.3827 107.9917 107.3799 107.864 121.5949 120.0291 118.3752 121.7237 119.8658 118.41 120.4226 119.5678 120.0096 120.2978 119.6742 120.0278 118.9141 120.5765 120.5091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 25 25 25 6 6 6 25 25 25 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 4 4 4 8 8 8 3 3 4 4 5 5 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 11 11 2 2 10 10 8 8 29 29 8 8 30 30 10 10 31 31 11 11 32 1 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 21 22 3 21 22 4 23 24 4 23 24 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 10 11 10 11 10 11 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 59.4106 -62.5527 178.8204 -173.1456 64.8911 -53.7358 -60.5375 179.9666 60.815 172.0954 52.5995 -66.5522 53.16 -65.7035 177.5435 169.1406 50.277 -66.4759 -69.6608 171.4757 54.7227 -54.2504 -177.8427 65.0551 -171.6286 64.7791 -52.3231 69.8119 -53.7805 -170.8827 62.2851 -60.4337 -175.1385 177.4276 54.7088 -59.996 -61.9816 175.2996 60.5947 -17.1769 166.9285 -137.0732 47.0321 104.7916 -71.103 -56.6912 66.9538 -175.6093 62.0412 -174.3138 -56.8769 177.8603 -58.4947 58.9422 58.8153 177.6389 -64.7929 -176.867 -58.0434 59.5249 -60.3776 58.446 176.0142 -63.1337 57.6961 177.4503 58.7283 179.5582 -60.6876 174.7491 -64.421 55.3332 -176.6182 3.0524 -0.6101 179.0605 176.7812 -2.9867 0.6534 -179.1145 0.1366 -179.9427 -179.5393 0.3814 -0.2222 179.9124 179.549 -0.3164 0.3172 -179.9086 -179.6031 0.1711 -0.2751 179.9506 179.5899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:9,5,14,12,13,10,11,3,4,6,7,8,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:33NCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s2;s5;s8;s8;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985985 0.000000 2.476607 1.557186 0.000000 2.468058 1.556790 2.480833 0.000000 4.321478 1.545529 2.508055 2.524270 0.000000 1.461267 2.576930 1.532769 2.890388 3.893499 0.000000 1.461180 2.564523 2.887409 1.530651 3.897230 2.418624 0.000000 3.802011 1.543743 2.614595 2.575305 2.483112 3.247058 3.190316 0.000000 5.290071 2.525708 3.011813 3.882675 1.514852 4.479353 5.081281 2.912543 0.000000 4.077253 2.539250 2.897568 3.646203 3.553073 3.177133 3.829154 1.391056 3.542462 0.000000 4.820612 2.539218 3.900965 3.119535 3.013484 4.525554 3.861892 1.390966 3.506220 2.415887 0.000000 5.258742 3.824220 4.290084 4.808586 4.696790 4.432231 4.893096 2.409420 4.524494 1.394858 2.789783 0.000000 5.853896 3.824172 5.022617 4.422487 4.303093 5.480067 4.918653 2.409307 4.496243 2.789653 1.394883 2.416033 0.000000 6.039501 4.325767 5.178752 5.123824 5.000534 5.441725 5.357889 2.782024 4.929916 2.415831 2.416002 1.394794 1.394935 0.000000 2.740315 2.181838 1.099900 2.747852 2.645475 2.142215 3.290636 3.535253 3.255710 3.973887 4.702954 5.367128 5.927257 6.202864 0.000000 3.403853 2.221937 1.095292 3.470810 2.835129 2.146501 3.890674 2.857640 2.746773 2.764807 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0.000000 4.941801 2.187010 3.509682 2.733998 1.108935 4.755798 4.215990 2.743416 2.173795 3.927745 2.861704 4.888393 4.077842 4.961708 3.682607 3.888158 2.558993 2.963529 1.777446 0.000000 2.168555 2.901391 2.188269 3.382149 4.367556 1.117568 2.781744 2.954833 4.914885 2.763289 4.119676 3.824208 4.897765 4.784363 3.085190 2.507686 4.236700 4.019434 4.798946 5.066600 0.000000 2.112705 3.539904 2.178318 3.904267 4.724272 1.106427 3.405880 4.226245 5.228561 4.174024 5.504936 5.388257 6.476745 6.436085 2.460541 2.503118 4.968061 4.067145 4.776499 5.633439 1.792526 0.000000 2.112966 3.539591 3.915699 2.178638 4.702420 3.405703 1.106043 4.171444 6.094536 5.149950 4.440896 6.132610 5.546843 6.311968 4.101683 4.974520 2.499593 2.478030 4.712602 4.854849 3.779082 4.214866 0.000000 2.175533 2.867047 3.354380 2.179990 4.315882 2.775811 1.118733 2.872808 5.466388 3.625612 3.186408 4.450410 4.098234 4.659395 4.009433 4.200219 2.505897 3.083917 4.725293 4.496747 2.628989 3.783327 1.795239 0.000000 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2.949732 4.326277 2.184189 3.604347 1.094376 3.426821 2.160511 3.905740 3.431100 3.642361 2.076425 4.729592 4.864966 4.555760 4.405719 2.379927 3.512361 5.428529 4.025360 4.814916 3.457549 3.156917 4.676673 0.000000 4.811773 2.772161 4.277289 2.768579 3.142551 4.862925 3.608871 2.186098 4.117772 3.426839 1.095956 3.904447 2.160075 3.431618 4.898466 4.791728 2.068953 3.657079 3.950874 2.532831 4.731543 5.950107 4.152254 3.289440 5.581144 4.959183 3.888931 4.710256 4.348252 0.000000 6.157794 4.782896 4.994431 5.906022 5.566593 5.124607 5.977583 3.459094 5.265728 2.175151 3.905095 1.096361 3.431280 2.178195 6.066643 4.535527 6.156588 6.842324 6.567053 5.851581 4.233059 5.718073 6.987269 5.275323 6.614888 5.386559 4.390599 6.170399 2.475104 5.000778 0.000000 6.598913 4.749081 6.040683 5.047891 5.176794 6.418891 5.482192 3.461546 5.630427 3.908022 2.174178 3.431112 1.096358 2.180001 6.894488 6.261876 4.454848 6.045495 6.164505 4.612261 5.884884 7.466494 6.051216 4.739130 7.191861 6.453985 4.943799 6.197064 5.002070 2.475856 4.343409 0.000000 7.160614 5.517419 6.336679 6.278097 6.139535 6.543870 6.457997 3.968934 6.116120 3.448069 3.445715 2.183784 2.184682 1.095791 7.372933 6.191404 6.078651 7.326485 7.223611 5.957815 5.712157 7.399204 7.261729 5.583697 7.639679 6.649665 5.172630 6.833679 4.334949 4.335211 2.517832 2.518813 0.000000 0.9424531 0.5485745 0.4768741 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= 177 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7195 LenP2D= 24634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.46D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.423441006821 -560.515787604098 -0.092346597277 -560.718076604861 -0.202289000763 -560.720167035517 -0.002090430656 -560.727118927247 -0.006951891731 -560.727615208344 -0.000496281097 -560.727636952945 -0.000021744601 -560.727638374843 -0.000001421898 -560.727507560058 0.000130814786 -560.727507963793 -0.000000403735 -560.727507852834 0.000000110959 -560.727508076409 -0.000000223576 -560.727508079382 -0.000000002973 -560.727508079603 -0.000000000221 -560.727508079631 -0.000000000028 -560.727508079626 0.000000000005 -560.727508080 16 5.585163510598e+02 -3.168304315884e+03 1.115873671310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56090307e-01 1.92996348e-01 5.24274457e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013082889 -0.005529764 -0.003537544 0.007500475 -0.006738144 -0.004883044 -0.006278226 0.009310232 -0.000592150 -0.004100581 0.004332417 0.000649955 0.001473752 0.001015618 0.002258519 0.011865329 -0.001252449 0.007625907 0.003193746 -0.001375066 -0.008847271 0.041836981 -0.003776861 0.003192539 -0.005240397 -0.020170691 0.003078034 -0.013357041 0.004876882 0.012500128 -0.007669928 0.000807252 -0.010400494 -0.006319840 0.004093011 0.006515086 -0.006316609 -0.001960128 -0.008442204 -0.013361782 0.006998276 0.001593814 0.003672684 -0.001990482 -0.004042097 -0.005124530 -0.001872355 0.004668381 -0.005982935 -0.000427987 -0.004835955 0.004900415 -0.003367949 0.002383204 0.007693848 -0.000512942 -0.000984946 -0.003901634 0.001479348 -0.006744959 -0.016533182 0.002137960 0.005390313 0.005274149 0.000023094 0.006192972 0.004016699 0.002347409 -0.005950123 -0.015060321 0.004218005 -0.002272299 0.007735002 0.007514359 0.000563154 0.002924792 0.002589740 0.005968539 -0.004915669 0.005161978 0.000318015 -0.001439274 -0.008095888 0.000945936 0.009214508 -0.001290902 0.001548261 0.004468216 -0.003832931 -0.004548105 -0.002104184 0.003536178 0.005570998 -0.004658894 -0.000964258 -0.005106620 -0.006488460 0.002717039 0.000224053 0.041836981 0.007491925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.741881870508 -560.741897680378 -0.000015809870 -560.741897429374 0.000000251004 -560.741897840796 -0.000000411423 -560.741897843715 -0.000000002919 -560.741897844282 -0.000000000567 -560.741897844323 -0.000000000041 -560.741897844351 -0.000000000029 -560.741897844 8 5.576578195875e+02 -3.140355745717e+03 1.102441767678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -13.969409 -9.911249 -9.909437 -9.908197 -9.908130 -9.901633 -9.901295 -9.900529 -9.897513 -9.897231 -9.887802 -9.884573 -9.883978 -9.874256 -0.816819 -0.773858 -0.732942 -0.675226 -0.665980 -0.664286 -0.655536 -0.581180 -0.557585 -0.539469 -0.532100 -0.513236 -0.482571 -0.457609 -0.436473 -0.405804 -0.400207 -0.394057 -0.389993 -0.385007 -0.371774 -0.365102 -0.358915 -0.346964 -0.333849 -0.321820 -0.315792 -0.311951 -0.306889 -0.297990 -0.292506 -0.289791 -0.269745 -0.262830 -0.252976 -0.220562 -0.212834 -0.157904 -0.033946 -0.031669 0.070712 0.081569 0.091782 0.097633 0.100462 0.112445 0.118422 0.124319 0.135394 0.139541 0.142486 0.144877 0.147284 0.151792 0.155646 0.170580 0.175698 0.178552 0.180638 0.194876 0.197701 0.200884 0.205427 0.210367 0.219412 0.221785 0.224027 0.229327 0.236389 0.247337 0.263537 0.268199 0.276280 0.286436 0.295798 0.305595 0.320484 0.321284 0.332872 0.345709 0.349234 0.351275 0.362123 0.367138 0.373635 0.378284 0.389140 0.403030 0.406354 0.417450 0.430794 0.437297 0.442143 0.450870 0.466467 0.470234 0.480443 0.486217 0.504814 0.517188 0.521963 0.531948 0.546935 0.579917 0.587508 0.600749 0.619217 0.631996 0.641874 0.666033 0.667669 0.689812 0.708989 0.725011 0.764452 0.850464 0.867138 0.870829 0.892726 0.913567 0.922751 0.944980 0.954946 0.970976 0.988652 1.009162 1.030668 1.043571 1.048487 1.064690 1.074347 1.094121 1.113278 1.144155 1.147008 1.154232 1.168776 1.188478 1.210785 1.218867 1.228839 1.262641 1.292340 1.313497 1.368778 1.385487 1.451872 1.502143 1.521316 1.534781 22.341420 22.513406 22.565180 22.576207 22.600787 22.609620 22.649944 22.671986 22.686587 22.694049 22.710693 22.732766 22.791892 31.513442 22.049404 15.959579 15.958654 15.958768 15.955153 15.955538 15.955395 15.956210 15.954308 15.954332 15.957719 15.956492 15.956479 15.957153 1.667528 1.478108 1.436539 1.448364 1.523688 1.559806 1.506817 1.453239 1.389239 1.419374 1.479149 1.432115 1.130147 1.072546 1.184865 1.164521 1.150363 1.058611 1.177383 1.226783 1.143181 1.188075 1.118235 1.269012 1.203010 1.185275 1.162288 1.142380 1.232356 1.303219 1.159078 1.123284 1.361536 1.395288 1.393991 1.136791 1.216627 1.650914 1.376853 1.410292 1.113686 1.135893 1.368925 1.119749 1.339640 1.165042 1.183184 1.220550 1.228779 1.142831 1.172204 1.150852 1.141868 1.192180 1.201623 1.123335 1.171132 1.504860 1.126823 1.237137 1.221992 1.381143 1.263339 1.267381 1.130937 1.356610 1.171024 1.128010 1.352327 1.228639 1.200518 1.437475 1.317581 1.388224 1.559528 1.383880 1.583215 1.545836 1.495732 1.674376 1.435040 1.657437 2.080589 1.761427 1.643878 1.816153 2.362208 2.121794 1.787640 1.835825 2.135957 2.163621 2.493572 2.002194 1.936147 1.995165 2.341459 2.259556 1.915417 1.970002 1.889361 2.258857 1.829485 2.153914 1.801949 1.954834 2.267050 3.296478 1.830485 2.021064 1.853552 2.070356 2.239156 2.795546 2.411104 2.271015 2.374142 2.591849 2.984190 2.881467 2.903757 3.031444 2.930576 3.039496 2.992834 2.798888 3.016159 3.091996 2.955686 2.975755 2.744978 2.648915 2.613555 2.627714 2.576936 2.652720 2.715312 2.639581 2.712051 2.704891 2.698864 2.734815 3.016364 2.948860 2.776912 2.830405 3.116085 3.057444 3.242151 3.079695 57.408298 57.412053 57.406902 57.405295 57.405624 57.411976 57.389105 57.386831 57.391230 57.396272 57.392083 57.395129 57.382384 80.073301 5.576578195875D+02 PT1704.700S 2017-07-25T04:10:43.000+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 33 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.246520 0.293361 -0.511776 -0.457628 -0.443631 -0.488392 -0.464887 0.449636 -0.749087 -0.394185 -0.409285 -0.284768 -0.272527 -0.247542 0.226609 0.205497 0.196794 0.213807 0.208944 0.207576 0.214437 0.215663 0.212688 0.203362 0.258344 0.225484 0.245266 0.214854 0.249907 0.240083 0.229089 0.228745 0.230082 0.00000 -9.90163 -9.90130 -9.90053 -9.89751 -9.89723 -9.88780 -9.88457 -9.88398 -9.87426 -0.81682 -0.77386 -0.73294 -0.67523 -0.66598 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15937 0.83102 0.83425 0.75758 1.08311 1.05946 0.89661 0.32864 0.26557 0.05913 1.17438 0.81391 0.71977 0.56241 0.84446 0.85732 0.86472 -0.01603 -0.02014 -0.04143 1.17428 0.81412 0.72146 0.65462 0.90253 0.87036 0.89027 0.18965 0.09577 0.16748 1.17430 0.81410 0.72302 0.64589 0.90920 0.87050 0.87767 0.16106 0.08714 0.16675 1.17434 0.81413 0.72425 0.64581 0.91087 0.84473 0.88667 0.16340 0.09264 0.13807 1.17433 0.81422 0.72748 0.65623 0.90595 0.88667 0.83515 0.19330 0.15011 0.10769 1.17433 0.81423 0.72862 0.64529 0.88906 0.89359 0.84470 0.18327 0.15718 0.10868 1.17443 0.81385 0.75220 0.44767 0.88425 0.77550 0.90721 -0.08915 0.13353 -0.25683 1.17423 0.81434 0.72158 0.70478 0.91439 0.90725 0.88669 0.22408 0.20699 0.17493 1.17437 0.81400 0.75020 0.56122 0.90638 0.78819 0.92282 0.07956 0.21771 0.18989 1.17437 0.81402 0.74999 0.55037 0.90218 0.79200 0.92373 0.07113 0.24216 0.18634 1.17441 0.81410 0.75321 0.53521 0.89933 0.78255 0.92342 0.04204 0.23454 0.09964 1.17441 0.81411 0.75342 0.53719 0.90384 0.78015 0.92083 0.07938 0.20594 0.08998 1.17441 0.81416 0.75394 0.53990 0.91430 0.78745 0.90342 0.15097 0.22464 -0.01556 0.51224 0.26891 0.51656 0.28866 0.51657 0.29782 0.51200 0.27782 0.51405 0.28856 0.51525 0.28401 0.51425 0.28068 0.51675 0.27787 0.51686 0.27926 0.51190 0.28907 0.50862 0.23183 0.51274 0.26987 0.51012 0.25135 0.51083 0.27657 0.51938 0.24725 0.51839 0.25803 0.51677 0.26068 0.51670 0.26144 0.51614 0.25707 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.274721 0.240633 -0.480540 -0.429630 -0.394908 -0.451126 -0.438944 0.457329 -0.729274 -0.404336 -0.406286 -0.258467 -0.259257 -0.247626 0.218845 0.194775 0.185617 0.210188 0.197390 0.200742 0.205072 0.205380 0.203876 0.199031 0.259548 0.217398 0.238537 0.212601 0.233368 0.223584 0.222545 0.221860 0.226796 0.00000 -1.24189356e-01 2.00583773e-01 1.64829177e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3157 0.5098 0.0419 0.6011 -87.1528 -84.8070 -80.4812 -0.0461 1.3182 1.7401 -3.0058 -0.6600 3.6658 -0.0461 1.3182 1.7401 -49.0247 12.4470 -4.7042 12.3369 21.7072 -1.4436 -7.3877 6.7546 -1.3035 -3.6294 -2055.8141 -1042.4530 -663.2984 -25.5796 36.6079 58.0950 37.0732 19.8708 42.7206 -478.0215 -424.1735 -297.8081 20.5950 -1.5143 2.5431 0 -560.7418978 6.182E-9 4.19E-5 -2.2347515,-0.4907083,2.7254599,-0.0342872,0.9800597,1.2937273 C01 [X(C13H19N1)] -0.1241894 0.2005838 0.0164829 @ -0.000179840 0.000002359 -0.000007385 -0.000030018 -0.000102946 -0.000001643 0.000021351 0.000007796 -0.000011465 -0.000053275 -0.000033478 -0.000052041 0.000009454 0.000010767 0.000009528 0.000117652 0.000039732 -0.000030043 0.000109556 0.000011609 0.000062680 0.000049951 -0.000023819 0.000071575 -0.000013060 -0.000095339 0.000020084 -0.000147775 0.000067777 -0.000018757 -0.000111417 0.000073910 -0.000001115 0.000038973 -0.000011488 -0.000044944 0.000057854 -0.000002690 -0.000008553 0.000050005 -0.000030758 0.000047058 0.000011342 0.000009408 0.000017117 -0.000005936 0.000015237 -0.000014630 0.000001861 0.000018523 0.000024125 -0.000011310 0.000014789 -0.000009122 -0.000032471 0.000033451 -0.000018032 0.000012047 -0.000032666 0.000001066 0.000008524 0.000005150 -0.000021620 0.000017353 -0.000014375 -0.000020459 0.000008411 0.000012584 -0.000015718 0.000000307 -0.000019817 -0.000003355 0.000015879 -0.000011674 -0.000017001 -0.000005420 0.000010802 -0.000007715 0.000033771 0.000020703 0.000004792 -0.000008484 0.000035522 0.000020431 0.000000775 -0.000003853 -0.000015951 -0.000005008 -0.000010963 0.000005914 0.000012220 0.000000759 -0.000003685 0.000008620 -0.000008393 0.000020727 0.000018109 0.000011384 0.000018139 170.14579999999995 AuxInfo=1/0/N:9,5,14,12,13,10,11,3,4,6,7,8,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:33NCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s2;s5;s8;s8;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000100846 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:9,5,14,12,13,10,11,3,4,6,7,8,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:33NCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s2;s5;s8;s8;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22651.inp" -scrdir="/scratch/" chk=000100846-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 000100846 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000354 0.000089 0.015926 0.005628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.569936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.5142656451 178 412 178 52 52 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 33 33 33 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 0 170.14579999999995 AuxInfo=1/0/N:9,5,14,12,13,10,11,3,4,6,7,8,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:33NCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s2;s5;s8;s8;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.981950 0.000000 2.474213 1.560703 0.000000 2.463844 1.566331 2.501520 0.000000 4.336990 1.571455 2.560328 2.531615 0.000000 1.481767 2.595569 1.545143 2.922128 3.953138 0.000000 1.482124 2.588643 2.922264 1.541402 3.928825 2.461717 0.000000 3.782753 1.550232 2.600912 2.575646 2.529998 3.228039 3.185087 0.000000 5.396411 2.638829 3.139307 3.960295 1.543407 4.635079 5.208772 3.102693 0.000000 4.330671 2.609376 2.977017 3.803946 3.532003 3.377099 4.090521 1.420316 3.571252 0.000000 4.680774 2.575535 3.913581 3.038225 3.184513 4.444707 3.684174 1.422939 3.869458 2.424832 0.000000 5.514362 3.910244 4.386224 4.964634 4.703234 4.628730 5.144972 2.474061 4.598000 1.413980 2.808806 0.000000 5.793003 3.886907 5.070181 4.402102 4.446642 5.458483 4.825706 2.475849 4.834007 2.811736 1.411622 2.433827 0.000000 6.158743 4.421765 5.271422 5.217192 5.089202 5.543890 5.463756 2.873145 5.155449 2.452623 2.450603 1.412068 1.413860 0.000000 2.709622 2.167838 1.107624 2.739536 2.677979 2.157272 3.299848 3.522870 3.326948 4.041294 4.725928 5.455200 5.980758 6.295243 0.000000 3.430116 2.220011 1.105533 3.492220 2.874711 2.181094 3.939384 2.840967 2.869919 2.756450 4.243772 4.105468 5.224790 5.179645 1.776634 0.000000 3.422841 2.217774 3.487163 1.105810 2.816481 3.942998 2.178956 2.790910 4.282461 4.166887 2.699631 5.124333 4.017267 5.074773 3.759558 4.379535 0.000000 2.689473 2.178384 2.741296 1.107463 2.663389 3.285102 2.159149 3.509193 4.125193 4.689699 4.033976 5.935438 5.428874 6.253928 2.511807 3.767386 1.780677 0.000000 4.344738 2.182195 2.769335 2.682757 1.109620 4.142648 4.088561 3.481824 2.178819 4.482786 4.152453 5.732716 5.476360 6.161718 2.423617 3.224684 3.083146 2.337411 0.000000 4.941801 2.187010 3.509682 2.733999 1.108935 4.755798 4.215990 2.743416 2.173794 3.927745 2.861704 4.888393 4.077842 4.961708 3.682607 3.888158 2.558993 2.963530 1.777445 0.000000 2.168556 2.901392 2.188269 3.382150 4.367556 1.117568 2.781744 2.954833 4.914885 2.763289 4.119676 3.824208 4.897766 4.784362 3.085190 2.507687 4.236700 4.019435 4.798947 5.066601 0.000000 2.112705 3.539904 2.178318 3.904267 4.724271 1.106427 3.405880 4.226245 5.228561 4.174023 5.504936 5.388257 6.476746 6.436084 2.460541 2.503118 4.968061 4.067144 4.776498 5.633439 1.792526 0.000000 2.112966 3.539591 3.915699 2.178638 4.702420 3.405704 1.106043 4.171444 6.094536 5.149949 4.440896 6.132610 5.546844 6.311968 4.101683 4.974521 2.499593 2.478029 4.712602 4.854849 3.779083 4.214865 0.000000 2.175533 2.867047 3.354381 2.179990 4.315882 2.775812 1.118733 2.872809 5.466388 3.625613 3.186408 4.450410 4.098235 4.659395 4.009433 4.200219 2.505897 3.083917 4.725294 4.496747 2.628989 3.783327 1.795239 0.000000 1.028500 3.964316 3.388418 3.379588 5.358825 2.097538 2.099545 4.591547 6.389265 4.994656 5.423003 6.058882 6.416470 6.703476 3.623642 4.239259 4.234730 3.603315 5.366101 5.938626 2.529604 2.399470 2.395379 2.549557 0.000000 5.289061 2.948839 2.858781 4.332298 2.206167 4.345360 5.408526 3.566164 1.105314 3.758058 4.602339 4.881434 5.559645 5.688852 2.933147 2.324293 4.885171 4.396185 2.533156 3.106451 4.702012 4.723647 6.340747 5.736409 6.239445 0.000000 5.733995 2.901196 3.523416 4.329458 2.200506 4.866016 5.454509 2.770721 1.104726 2.974382 3.424245 3.759499 4.126397 4.281365 4.001960 3.114721 4.546685 4.740591 3.107650 2.558005 4.893649 5.524131 6.404546 5.487197 6.678599 1.787866 0.000000 6.336075 3.582013 4.140005 4.720916 2.189323 5.664689 6.088529 4.072800 1.105613 4.599450 4.619435 5.511571 5.528255 5.934940 4.145057 3.898524 4.907619 4.740711 2.525601 2.485541 6.003261 6.225113 6.889240 6.402730 7.348022 1.781619 1.786659 0.000000 4.186863 2.831715 2.597800 4.133568 3.752483 2.949732 4.326277 2.184189 3.604347 1.094376 3.426821 2.160511 3.905740 3.431099 3.642363 2.076424 4.729592 4.864966 4.555760 4.405720 2.379928 3.512362 5.428530 4.025360 4.814916 3.457549 3.156916 4.676673 0.000000 4.811774 2.772161 4.277289 2.768579 3.142551 4.862925 3.608871 2.186098 4.117772 3.426839 1.095956 3.904447 2.160075 3.431618 4.898466 4.791728 2.068954 3.657080 3.950875 2.532832 4.731544 5.950107 4.152254 3.289441 5.581143 4.959183 3.888931 4.710256 4.348252 0.000000 6.157794 4.782896 4.994431 5.906022 5.566593 5.124606 5.977583 3.459094 5.265729 2.175151 3.905095 1.096362 3.431281 2.178195 6.066644 4.535526 6.156588 6.842324 6.567053 5.851581 4.233059 5.718073 6.987269 5.275323 6.614888 5.386560 4.390599 6.170399 2.475104 5.000778 0.000000 6.598914 4.749081 6.040683 5.047891 5.176794 6.418891 5.482192 3.461546 5.630427 3.908022 2.174178 3.431113 1.096358 2.180001 6.894488 6.261876 4.454848 6.045495 6.164505 4.612261 5.884884 7.466494 6.051216 4.739130 7.191861 6.453985 4.943798 6.197064 5.002070 2.475856 4.343410 0.000000 7.160614 5.517419 6.336679 6.278097 6.139535 6.543870 6.457997 3.968934 6.116120 3.448069 3.445715 2.183784 2.184682 1.095792 7.372934 6.191404 6.078651 7.326485 7.223611 5.957815 5.712157 7.399204 7.261729 5.583697 7.639678 6.649665 5.172629 6.833679 4.334949 4.335211 2.517833 2.518814 0.000000 C13H19N 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 0 170.14579999999995 AuxInfo=1/0/N:9,5,14,12,13,10,11,3,4,6,7,8,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,12.3/rA:33NCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s2;s5;s8;s8;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s9;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9424532 0.5485745 0.4768741 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= 7503 NPrTT= 37479 LenC2= 7195 LenP2D= 24634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.46D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.462443299404 -560.547571322284 -0.085128022880 -560.734260903257 -0.186689580973 -560.735403271303 -0.001142368046 -560.741202850885 -0.005799579582 -560.741683622444 -0.000480771559 -560.741709931897 -0.000026309453 -560.741711728952 -0.000001797055 -560.741875197892 -0.000163468941 -560.741875627799 -0.000000429907 -560.741875525423 0.000000102377 -560.741875709225 -0.000000183803 -560.741875712987 -0.000000003761 -560.741875713277 -0.000000000290 -560.741875713309 -0.000000000032 -560.741875713305 0.000000000004 -560.741875713 16 5.576579498538e+02 -3.140355992045e+03 1.102441900833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783523. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 2.22D+02 6.74D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 3.74D+01 1.26D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.27D-01 4.79D-02. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 2.42D-05 5.69D-04. 45 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 5.83D-09 7.35D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 3.05D-13 4.81D-08. 1 vectors produced by pass 6 Test12= 6.55D-15 1.00D-09 XBig12= 2.54D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 445 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.143 -12.413 118.102 0.130 -1.133 136.660 271.676 -37.735 178.538 -0.172 -5.152 269.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.100S 2017-07-25T04:19:18.000+02:00 -13.96942 -9.91125 -9.90944 -9.90821 -9.90811 -9.90161 -9.90129 -9.90052 -9.89749 -9.89722 -9.88780 -9.88459 -9.88398 -9.87425 -0.81683 -0.77385 -0.73294 -0.67523 -0.66597 -0.66428 -0.65554 -0.58118 -0.55759 -0.53946 -0.53209 -0.51324 -0.48257 -0.45761 -0.43647 -0.40580 -0.40020 -0.39406 -0.38999 -0.38501 -0.37178 -0.36510 -0.35891 -0.34697 -0.33385 -0.32182 -0.31579 -0.31194 -0.30689 -0.29799 -0.29251 -0.28979 -0.26974 -0.26283 -0.25298 -0.22055 -0.21283 -0.15791 -0.03393 -0.03167 0.07071 0.08157 0.09178 0.09763 0.10045 0.11245 0.11841 0.12432 0.13540 0.13955 0.14248 0.14488 0.14728 0.15179 0.15564 0.17057 0.17570 0.17856 0.18064 0.19488 0.19770 0.20088 0.20542 0.21037 0.21940 0.22177 0.22403 0.22933 0.23639 0.24735 0.26354 0.26819 0.27629 0.28642 0.29581 0.30559 0.32049 0.32130 0.33288 0.34569 0.34926 0.35129 0.36212 0.36715 0.37365 0.37827 0.38914 0.40303 0.40636 0.41749 0.43080 0.43729 0.44215 0.45087 0.46646 0.47023 0.48042 0.48622 0.50482 0.51718 0.52197 0.53196 0.54692 0.57991 0.58750 0.60078 0.61917 0.63199 0.64185 0.66606 0.66761 0.68983 0.70902 0.72503 0.76440 0.85046 0.86715 0.87081 0.89272 0.91357 0.92278 0.94498 0.95495 0.97099 0.98865 1.00915 1.03064 1.04359 1.04850 1.06470 1.07435 1.09413 1.11328 1.14415 1.14700 1.15423 1.16877 1.18849 1.21078 1.21887 1.22883 1.26265 1.29235 1.31347 1.36878 1.38550 1.45185 1.50213 1.52131 1.53478 22.34144 22.51341 22.56520 22.57621 22.60078 22.60962 22.64995 22.67198 22.68659 22.69406 22.71069 22.73277 22.79191 31.51343 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.274701 0.240282 -0.480878 -0.429555 -0.394807 -0.450841 -0.439224 0.457865 -0.729307 -0.404561 -0.406148 -0.258448 -0.259336 -0.247663 0.218899 0.194838 0.185621 0.210233 0.197376 0.200755 0.205011 0.205346 0.203942 0.199054 0.259555 0.217410 0.238551 0.212604 0.233415 0.223513 0.222499 0.221886 0.226812 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 N C C C C C C C C C C C C C -0.015146 0.240282 -0.067141 -0.033701 0.003324 -0.040484 -0.036227 0.457865 -0.060742 -0.171146 -0.182635 -0.035949 -0.037450 -0.020852 0.00000 1.24965716e-01 -1.94992677e-01 4.77421566e-02 1.60143194e+02 -1.24130762e+01 1.18101930e+02 1.30045264e-01 -1.13321122e+00 1.36660079e+02 -6.7178 0.0004 0.0006 0.0008 3.7598 13.2237 41.2320 75.2065 94.9657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8294 75.1723 94.9240 153.5219 164.4145 204.2415 234.2087 272.2489 284.8942 315.1259 334.5340 368.5817 403.5866 426.7183 454.7721 479.6135 499.6656 524.7342 581.8395 617.9335 683.6350 696.6678 704.9340 761.8205 775.7874 810.7956 846.3727 850.3869 878.2189 908.4871 915.0902 939.7868 973.9009 990.3903 991.8975 1011.9245 1017.5713 1030.3308 1047.3362 1055.2505 1065.2289 1086.8447 1098.1639 1114.9160 1133.5216 1168.2338 1172.6459 1181.8090 1183.7236 1199.5172 1217.6102 1254.8524 1277.5485 1311.4935 1319.9584 1323.3496 1326.3222 1331.0851 1349.9855 1373.0101 1389.4001 1392.2737 1432.0963 1443.6981 1454.6274 1465.2235 1470.7768 1474.3161 1479.0263 1482.7844 1486.9650 1489.1614 1586.2042 1609.8215 2868.3419 2879.6284 2962.3901 2980.4618 2989.8127 2992.9388 3015.5900 3022.6539 3028.7311 3048.5388 3052.9660 3071.1680 3080.2489 3116.4556 3123.4209 3137.7290 3148.7748 3162.1256 3443.5850 3.5211 3.4511 2.7232 2.5867 2.6360 2.5650 1.6634 1.9492 2.7819 2.2387 2.8083 2.2408 2.8225 2.6964 2.9451 3.3295 2.8387 1.7227 2.3110 6.3573 4.7019 1.7826 1.6244 1.5185 1.6601 1.5057 2.1080 1.2785 2.4867 1.6909 1.9412 2.0460 1.3885 6.0090 1.3115 1.8867 1.7738 2.3115 1.5895 2.1846 1.8265 1.8032 2.6097 2.4402 2.5661 2.6497 1.0890 1.6648 1.1643 1.1245 1.4112 1.2777 1.2689 1.3826 1.4275 1.3391 1.4037 1.4753 1.3760 6.4448 1.3272 1.2838 2.2319 1.3116 1.1004 1.1069 1.0755 1.1360 1.0826 1.1828 1.5921 1.0631 5.8418 6.0391 1.0711 1.0696 1.0592 1.0363 1.0609 1.0620 1.1008 1.0877 1.0889 1.1004 1.1001 1.0989 1.1003 1.0843 1.0871 1.0928 1.0942 1.1006 1.0750 0.0035 0.0115 0.0145 0.0359 0.0420 0.0630 0.0538 0.0851 0.1330 0.1310 0.1852 0.1794 0.2709 0.2893 0.3589 0.4512 0.4176 0.2795 0.4610 1.4302 1.2947 0.5097 0.4756 0.5192 0.5887 0.5832 0.8897 0.5447 1.1300 0.8223 0.9577 1.0647 0.7759 3.4727 0.7602 1.1383 1.0821 1.4457 1.0273 1.4333 1.2211 1.2550 1.8543 1.7871 1.9426 2.1306 0.8823 1.3699 0.9612 0.9532 1.2327 1.1854 1.2202 1.4011 1.4653 1.3816 1.4549 1.5400 1.4775 7.1582 1.5095 1.4663 2.6969 1.6106 1.3719 1.4002 1.3708 1.4548 1.3953 1.5322 2.0740 1.3890 8.6600 9.2210 5.1919 5.2259 5.4767 5.4240 5.5876 5.6051 5.8979 5.8552 5.8854 6.0254 6.0411 6.1067 6.1506 6.2047 6.2484 6.3391 6.3917 6.4840 7.5106 0.0837 0.0295 0.1483 1.0495 0.7140 0.3528 0.9849 0.5219 1.1578 0.2601 1.1820 5.7629 0.2966 0.9838 3.8770 1.8928 19.5166 68.2491 14.1598 0.0730 4.8626 61.3363 62.4695 28.9973 20.0233 0.8566 0.5941 0.1049 3.2942 0.2862 1.9811 3.7801 0.0625 0.1448 0.3634 15.8435 5.6530 7.0912 7.0321 4.7074 5.5527 3.2808 4.7454 0.4449 9.8458 7.9729 0.2842 2.1605 5.3006 0.7982 2.7540 0.9508 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