Gaussian 09 GINC-KIMIK2028 CBGUSER 000104171 EM64L-G09RevD.01 28-Jul-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 246.19869999999986 0 1 AuxInfo=1/0/N:7,5,3,4,17,18,15,16,13,14,11,12,6,20,19,10,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:39ON1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;;s9;s8;s8;s9s11;s9s12;s10;s10;s15;s16;s17s18;s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6902.inp" -scrdir="/scratch/" chk=000104171.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 000104171 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 8 20 4 5 21 22 6 23 24 7 25 26 27 28 29 30 31 11 12 10 13 14 15 16 13 32 14 33 34 35 17 36 18 37 19 38 19 39 20 1.4208 1.3708 1.162 1.5271 1.5284 1.0967 1.0969 1.5221 1.0972 1.0974 1.5204 1.0962 1.0963 1.0979 1.0961 1.0948 1.0947 1.0946 1.39 1.3901 1.4466 1.3948 1.3949 1.3949 1.3948 1.3949 1.0857 1.3948 1.0863 1.0866 1.0865 1.3948 1.0866 1.3948 1.0866 1.3948 1.0875 1.3947 1.0876 1.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 1 1 1 4 4 27 5 5 5 29 29 30 1 1 11 10 10 13 9 9 15 8 8 13 8 8 14 9 9 11 9 9 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 29 30 31 30 31 31 11 12 12 13 14 14 15 16 16 13 32 32 14 33 33 11 34 34 12 35 35 17 36 36 18 37 37 19 38 38 19 39 39 18 20 20 116.8233 111.3354 109.6427 109.5505 109.6658 109.4282 107.1227 111.6763 110.2678 110.2208 109.4255 109.2301 105.847 111.492 109.8426 109.8936 109.2264 109.0598 107.2243 108.8601 111.655 109.1509 107.7135 110.0202 109.4229 111.0133 110.9955 110.2608 108.3107 108.0709 108.0832 119.657 119.6579 120.6851 120.008 119.9944 119.9976 120.0038 120.0074 119.9888 119.6604 122.6429 117.6824 119.6532 120.5276 119.8179 120.0004 122.5978 117.3845 120.0034 122.6165 117.3531 120.0046 122.6094 117.3586 120.0008 122.602 117.3703 120.004 119.1714 120.8233 120.0107 119.165 120.8229 119.9911 120.0053 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 2 2 20 20 19 19 38 38 -1 -2 179.9962 estimate D2E/DX2|estimate D2E/DX2 179.9951 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 8 8 8 6 6 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 12 12 1 1 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 16 16 9 9 15 15 8 8 32 32 8 8 33 33 10 10 36 36 10 10 37 37 15 15 38 38 16 16 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 27 28 11 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 16 15 16 11 34 11 34 12 35 12 35 17 36 17 36 18 37 18 37 9 34 9 34 9 35 9 35 19 38 19 38 19 39 19 39 18 20 18 20 17 20 17 20 -150.8391 -32.0516 89.0551 -29.9955 150.0689 -178.2828 59.8275 -56.6745 60.1814 -61.7083 -178.2103 -57.108 -178.9976 64.5004 178.6162 -60.163 57.5709 -59.8615 61.3593 179.0932 57.3699 178.5907 -63.6754 179.3699 58.1404 -61.0636 -58.2563 -179.4859 61.3101 57.1908 -64.0387 176.7573 -60.3447 60.1796 179.9194 178.0764 -61.3993 58.3405 61.1859 -178.2898 -58.55 -179.9405 -1.3503 -0.0056 178.5846 179.9361 0.3573 0.0011 -179.5776 -29.9976 150.0102 149.9653 -30.0269 179.9689 -1.5853 0.0059 178.4518 -179.9733 -1.9142 -0.0104 178.0487 -179.998 -1.9542 -0.0059 178.0379 179.9984 -1.9391 0.0063 178.0687 0.002 -178.5234 -178.6574 2.8171 0.0068 -178.1526 179.5886 1.4292 -0.0016 179.5928 -178.1463 1.4482 0.0008 179.5873 -178.1612 1.4253 0.0087 -179.9861 -179.5789 0.4262 -0.0083 179.9865 -179.5879 0.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9738 LenP2D= 30939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00393 0.00407 0.00490 0.00533 0.01412 0.01912 0.01938 0.01952 0.02129 0.02153 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.02160 0.02162 0.02175 0.02190 0.02198 0.02203 0.02315 0.02409 0.03558 0.03577 0.03708 0.04843 0.04869 0.04925 0.05217 0.05557 0.05598 0.05605 0.06010 0.07638 0.08268 0.08371 0.08408 0.10770 0.12040 0.12232 0.12256 0.13412 0.13829 0.15788 0.15991 0.15995 0.15999 0.16000 0.16003 0.16009 0.16011 0.16026 0.16144 0.21594 0.21908 0.21949 0.22038 0.22054 0.22555 0.22955 0.23053 0.23571 0.23995 0.24566 0.24932 0.25342 0.25767 0.28822 0.29605 0.29899 0.30371 0.30594 0.33449 0.33954 0.34009 0.34024 0.34046 0.34074 0.34112 0.34165 0.34270 0.34273 0.34456 0.34459 0.35092 0.35107 0.35211 0.35216 0.35220 0.35270 0.35303 0.36275 0.39073 0.40895 0.42174 0.42343 0.43011 0.43185 0.44590 0.46455 0.46494 0.46506 0.46521 0.46759 0.47548 0.49753 0.53070 1.26233 RFO step: Lambda=-1.86839753D-08. 1 2 0.00039602 0.00000015 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.79364 2.64198 2.26181 2.92208 2.92169 2.09800 2.09807 2.89026 2.09167 2.09155 2.91708 2.09537 2.09537 2.09778 2.09787 2.09079 2.09075 2.08862 2.68069 2.68119 2.80905 2.68393 2.69512 2.69321 2.69311 2.66444 2.06671 2.65144 2.06754 2.07076 2.07024 2.65547 2.06939 2.65580 2.06928 2.68906 2.06850 2.68896 2.06850 2.71787 2.06027 1.96673 1.91457 1.91559 1.90350 1.90343 1.85671 1.95493 1.91943 1.91973 1.89957 1.90197 1.86591 1.96898 1.90468 1.90497 1.91296 1.91336 1.85541 1.87067 1.90975 1.90905 1.93839 1.93779 1.89786 1.93814 1.93780 1.94437 1.87897 1.88084 1.88099 2.17806 2.01742 2.08771 2.11749 2.11540 2.05029 2.11526 2.11478 2.05314 2.08611 2.11435 2.08266 2.09562 2.06969 2.11781 2.12660 2.08807 2.06791 2.12003 2.08992 2.07265 2.12021 2.08669 2.07580 2.11988 2.08686 2.07600 2.09761 2.10005 2.08545 2.09785 2.09979 2.08549 2.07767 2.10268 2.10283 3.14119 3.14188 3.12271 -1.05698 1.02033 0.02122 -3.12020 -3.13945 1.02903 -1.02150 1.01949 -1.09521 3.13743 -1.01457 -3.12927 1.10338 -3.13929 -1.00849 1.01238 -1.00878 1.12201 -3.14030 1.01214 -3.14025 -1.11938 -3.12600 1.07198 -1.04199 -0.99988 -3.08508 1.08414 1.02904 -1.05616 3.11305 -1.04592 1.04398 3.14060 3.11113 -1.08214 1.01447 1.08087 -3.11241 -1.01579 -3.13869 0.01552 0.00271 -3.12626 3.14105 0.01191 -0.00037 -3.12951 -0.52372 2.61707 2.61830 -0.52409 -3.14084 -0.03739 0.00034 3.10379 -3.13992 -0.03537 0.00208 3.10664 3.13782 -0.03773 -0.00300 3.10463 3.14119 -0.03306 -0.00117 3.10776 -0.00272 -3.10660 3.12648 0.02260 -0.00208 -3.10699 3.12671 0.02180 0.00447 3.13301 -3.10337 0.02518 0.00384 3.13316 -3.10529 0.02403 -0.00173 3.13943 -3.13039 0.01078 -0.00236 3.13966 -3.13178 0.01024 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 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-0.00041 -0.00042 -0.00038 -0.00040 -0.00041 -0.00007 -0.00012 0.00002 -0.00003 0.00008 0.00010 0.00000 0.00002 0.00017 0.00041 0.00024 0.00049 0.00008 -0.00002 0.00000 -0.00009 -0.00006 -0.00012 0.00001 -0.00004 0.00015 0.00004 -0.00009 -0.00020 -0.00013 -0.00013 0.00011 0.00011 -0.00002 0.00008 0.00003 0.00013 -0.00001 0.00004 -0.00004 0.00002 0.00001 0.00001 0.00012 0.00012 -0.00004 -0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00006 0.00002 -0.00004 0.00000 -0.00006 -0.00003 2.79345 2.64202 2.26182 2.92201 2.92166 2.09801 2.09807 2.89027 2.09169 2.09156 2.91704 2.09538 2.09539 2.09782 2.09789 2.09079 2.09075 2.08862 2.68070 2.68119 2.80897 2.68397 2.69518 2.69326 2.69316 2.66438 2.06670 2.65141 2.06755 2.07076 2.07025 2.65541 2.06940 2.65576 2.06928 2.68909 2.06851 2.68900 2.06851 2.71782 2.06036 1.96670 1.91460 1.91560 1.90350 1.90346 1.85667 1.95488 1.91942 1.91978 1.89962 1.90190 1.86593 1.96894 1.90468 1.90497 1.91300 1.91339 1.85537 1.87071 1.90991 1.90910 1.93828 1.93778 1.89774 1.93816 1.93779 1.94436 1.87894 1.88086 1.88099 2.17799 2.01744 2.08776 2.11749 2.11542 2.05027 2.11535 2.11474 2.05309 2.08609 2.11425 2.08277 2.09557 2.06962 2.11792 2.12661 2.08801 2.06795 2.12005 2.08986 2.07269 2.12024 2.08665 2.07580 2.11990 2.08679 2.07604 2.09763 2.10011 2.08538 2.09787 2.09983 2.08542 2.07763 2.10268 2.10287 3.14135 3.14185 3.12264 -1.05707 1.02021 0.02159 -3.11990 -3.13990 1.02855 -1.02203 1.01903 -1.09570 3.13690 -1.01500 -3.12973 1.10288 -3.13920 -1.00838 1.01245 -1.00868 1.12214 -3.14021 1.01221 -3.14015 -1.11931 -3.12679 1.07104 -1.04270 -1.00067 -3.08603 1.08341 1.02826 -1.05709 3.11235 -1.04630 1.04358 3.14019 3.11074 -1.08255 1.01405 1.08049 -3.11281 -1.01621 -3.13876 0.01540 0.00273 -3.12629 3.14113 0.01202 -0.00037 -3.12948 -0.52355 2.61749 2.61854 -0.52360 -3.14077 -0.03740 0.00034 3.10370 -3.13998 -0.03548 0.00209 3.10659 3.13797 -0.03770 -0.00309 3.10443 3.14106 -0.03319 -0.00106 3.10787 -0.00274 -3.10653 3.12651 0.02273 -0.00209 -3.10694 3.12667 0.02182 0.00448 3.13302 -3.10325 0.02529 0.00380 3.13314 -3.10533 0.02401 -0.00168 3.13945 -3.13033 0.01080 -0.00240 3.13966 -3.13184 0.01022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001581 0.000396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.053982e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 8 20 4 5 21 22 6 23 24 7 25 26 27 28 29 30 31 11 12 10 13 14 15 16 13 32 14 33 34 35 17 36 18 37 19 38 19 39 20 1.4783 1.3981 1.1969 1.5463 1.5461 1.1102 1.1103 1.5295 1.1069 1.1068 1.5437 1.1088 1.1088 1.1101 1.1101 1.1064 1.1064 1.1052 1.4186 1.4188 1.4865 1.4203 1.4262 1.4252 1.4251 1.41 1.0937 1.4031 1.0941 1.0958 1.0955 1.4052 1.0951 1.4054 1.095 1.423 1.0946 1.4229 1.0946 1.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 1 1 1 4 4 27 5 5 5 29 29 30 1 1 11 10 10 13 9 9 15 8 8 13 8 8 14 9 9 11 9 9 12 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 29 30 31 30 31 31 11 12 12 13 14 14 15 16 16 13 32 32 14 33 33 11 34 34 12 35 35 17 36 36 18 37 37 19 38 38 19 39 39 18 20 20 118.0449 112.6856 109.6968 109.755 109.0624 109.0585 106.3818 112.0092 109.9754 109.9923 108.8374 108.9746 106.9086 112.8141 109.13 109.1467 109.6044 109.6276 106.3072 107.1816 109.4205 109.3807 111.0616 111.027 108.7393 111.0471 111.0275 111.404 107.6568 107.7642 107.7725 124.7934 115.5894 119.6172 121.3234 121.2034 117.4732 121.1955 121.168 117.6365 119.5252 121.1431 119.3278 120.0701 118.5846 121.3413 121.8451 119.6374 118.4825 121.4689 119.7437 118.7542 121.479 119.5584 118.9346 121.4601 119.5681 118.9458 120.1843 120.3242 119.4873 120.1977 120.309 119.4896 119.0417 120.4748 120.4835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 2 20 19 38 -1 179.9767 -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 8 8 8 6 6 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 12 12 1 1 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 16 16 9 9 15 15 8 8 32 32 8 8 33 33 10 10 36 36 10 10 37 37 15 15 38 38 16 16 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 27 28 11 12 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 16 15 16 11 34 11 34 12 35 12 35 17 36 17 36 18 37 18 37 9 34 9 34 9 35 9 35 19 38 19 38 19 39 19 39 18 20 18 20 17 20 17 178.9179 -60.5605 58.4605 1.2155 -178.774 -179.8773 58.9592 -58.5279 58.4123 -62.7512 179.7617 -58.1303 -179.2938 63.2191 -179.868 -57.7824 58.0049 -57.7989 64.2866 -179.9261 57.9915 -179.9229 -64.1356 -179.1066 61.42 -59.7015 -57.2887 -176.7621 62.1164 58.9596 -60.5137 178.3648 -59.927 59.8159 179.9431 178.2548 -62.0023 58.1249 61.9292 -178.3279 -58.2007 -179.8336 0.8895 0.1555 -179.1213 179.969 0.6827 -0.0211 -179.3075 -30.0071 149.9471 150.0174 -30.0284 -179.9572 -2.1421 0.0192 177.8343 -179.9044 -2.0265 0.1192 177.9971 179.7841 -2.1619 -0.1717 177.8824 179.9771 -1.8945 -0.0672 178.0613 -0.1557 -177.9951 179.1343 1.2949 -0.119 -178.0173 179.1473 1.249 0.2559 179.5083 -177.81 1.4425 0.22 179.5168 -177.9198 1.377 -0.0991 179.8763 -179.3579 0.6176 -0.1351 179.8894 -179.4377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 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5.914038 2.173936 3.915335 1.094604 3.444118 2.180930 2.706455 11.439390 11.630483 11.029472 11.232501 13.365300 13.529696 9.212630 8.968849 14.135094 13.975339 15.181066 6.948332 8.056369 4.536415 6.067404 2.487834 5.009946 0.000000 8.680724 3.552485 12.313684 11.071540 13.631455 9.771042 14.882486 7.363657 4.709061 3.459302 7.130511 6.446499 5.909179 5.079199 3.914997 2.173927 3.444147 1.094603 2.180910 2.706619 12.425645 12.304436 11.233688 11.102552 13.770994 13.663299 9.699920 9.869065 14.914194 15.012251 15.802954 8.038942 6.978487 6.061291 4.537065 5.009611 2.487900 4.347940 0.000000 1.8782454 0.0787808 0.0761223 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9543 LenP2D= 30221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.800820316010 -825.898892406954 -0.098072090945 -826.043520889186 -0.144628482231 -825.306551336406 0.736969552780 -826.046508374737 -0.739957038332 -826.138563556085 -0.092055181347 -826.138917282700 -0.000353726615 -826.139100781777 -0.000183499077 -826.139138813759 -0.000038031982 -826.139326100129 -0.000187286370 -826.139325775961 0.000000324168 -826.139326481705 -0.000000705743 -826.139326608967 -0.000000127263 -826.139326679858 -0.000000070891 -826.139326681409 -0.000000001551 -826.139326681451 -0.000000000043 -826.139326681483 -0.000000000032 -826.139326681 17 8.232085926764e+02 -4.545447473719e+03 1.583457675223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62127720e+00 1.70028278e-01 -7.85260347e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002364684 -0.033426103 0.004901851 0.073992075 0.012228036 0.008399208 0.000659903 -0.007518151 0.000344278 0.002186495 -0.003328577 -0.003729150 0.000518228 0.004387350 -0.000730602 -0.023277491 0.012425074 0.002008152 -0.006001057 0.000082833 0.001871151 -0.007135938 0.005022083 -0.004350761 0.009004639 0.003160916 0.001014211 -0.009560618 -0.001585279 -0.001121856 0.012029861 0.019292684 -0.005273137 0.003659452 -0.017049410 0.004166684 -0.013073056 0.006630337 -0.004803753 -0.013302942 -0.012811875 0.001102708 0.014908220 0.010884469 -0.007940004 0.015443954 -0.005849664 0.011408898 -0.005464392 0.011286113 -0.013670369 -0.004394030 -0.012933975 0.012653210 0.020041283 0.003253716 0.002324731 -0.063654741 -0.010531230 -0.007241140 -0.001790808 0.004890136 -0.006356971 0.002500730 0.006225814 0.004964423 -0.002726042 -0.003668188 -0.004968379 0.002029618 -0.002099350 0.005929721 -0.001798967 -0.006189927 -0.004528758 0.002292835 -0.005231635 0.005498226 0.006280878 0.005385635 0.002799754 -0.001726776 0.007494491 -0.006668781 0.001994128 0.005425917 0.004458106 -0.001789039 0.004475806 -0.005488838 -0.007381206 0.000134980 0.002728123 -0.005988161 0.001876243 -0.000957396 -0.004987860 -0.003739454 0.000276995 0.005884001 0.003393877 0.000157252 0.006134887 -0.001468296 0.001317566 -0.005947415 0.000094979 -0.002528639 -0.006086839 -0.002125141 0.001087606 0.004431688 0.002519404 -0.001810380 0.004459184 -0.001014639 0.002756056 0.073992075 0.011895838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.161516359315 -826.161530460296 -0.000014100981 -826.161530421803 0.000000038493 -826.161530504948 -0.000000083144 -826.161530524130 -0.000000019183 -826.161530529980 -0.000000005850 -826.161530530080 -0.000000000100 -826.161530530076 0.000000000004 -826.161530530087 -0.000000000011 -826.161530530 9 8.217861403425e+02 -4.484178930399e+03 1.553684274799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800206 -14.013426 -9.975961 -9.962091 -9.953082 -9.946616 -9.938489 -9.931160 -9.931062 -9.925389 -9.923576 -9.923427 -9.921143 -9.919278 -9.918633 -9.914179 -9.904451 -9.903239 -9.898985 -9.887643 -0.976574 -0.835554 -0.806221 -0.786103 -0.741482 -0.726659 -0.699647 -0.696701 -0.688804 -0.668319 -0.624547 -0.592097 -0.581320 -0.561355 -0.546304 -0.534179 -0.526398 -0.510369 -0.490991 -0.462419 -0.448210 -0.444045 -0.418600 -0.413313 -0.412020 -0.409436 -0.396212 -0.387298 -0.382419 -0.377366 -0.370255 -0.367377 -0.361604 -0.344164 -0.339738 -0.332675 -0.327946 -0.320889 -0.314194 -0.306010 -0.299065 -0.298706 -0.294271 -0.291328 -0.287218 -0.285626 -0.284550 -0.247897 -0.243108 -0.239151 -0.196807 -0.089391 -0.058884 -0.048424 -0.029984 -0.012104 0.032438 0.042140 0.069949 0.073130 0.077770 0.083685 0.087451 0.094395 0.105222 0.108305 0.121454 0.123580 0.128932 0.135141 0.136733 0.141440 0.146666 0.152435 0.163303 0.169059 0.169545 0.172263 0.173621 0.177154 0.187715 0.189930 0.190567 0.194991 0.205263 0.209352 0.215794 0.226124 0.228739 0.232435 0.238246 0.253843 0.258791 0.264892 0.268190 0.270702 0.278507 0.282186 0.289157 0.292248 0.295588 0.298081 0.303986 0.311504 0.314500 0.325342 0.332366 0.336925 0.342053 0.345122 0.348542 0.357561 0.359131 0.364328 0.368162 0.375426 0.376978 0.383402 0.390073 0.398049 0.404344 0.408032 0.414325 0.416637 0.420703 0.426106 0.431913 0.443064 0.445758 0.450759 0.460203 0.461371 0.478098 0.481956 0.483069 0.495648 0.505418 0.515227 0.526253 0.536044 0.568263 0.578866 0.599698 0.606870 0.615655 0.619864 0.625870 0.640625 0.649466 0.678060 0.696538 0.702158 0.736601 0.766643 0.788881 0.791906 0.823711 0.832911 0.849685 0.870543 0.890373 0.899947 0.910380 0.927394 0.938852 0.954442 0.966590 0.975205 0.984809 0.988024 0.997623 1.003237 1.027046 1.036256 1.043824 1.065872 1.066511 1.073980 1.090653 1.124815 1.127920 1.136723 1.145038 1.158256 1.164429 1.191120 1.199953 1.203999 1.217118 1.277051 1.307967 1.342711 1.351702 1.356740 1.443773 1.446641 1.483410 1.794568 22.247382 22.406693 22.477293 22.510019 22.550997 22.552984 22.560037 22.566071 22.601416 22.609375 22.650630 22.652673 22.664864 22.701811 22.709036 22.712893 22.757742 22.785050 31.485555 41.556528 29.115936 22.048183 15.956705 15.958725 15.955403 15.947673 15.954460 15.954409 15.954750 15.953974 15.954053 15.954230 15.954307 15.954542 15.954262 15.954131 15.956954 15.958522 15.958901 15.957674 2.529979 2.159772 1.547935 1.550561 1.442405 1.584627 1.571014 1.544813 1.609492 1.660545 1.540100 1.671767 1.395295 1.474957 1.575359 1.481553 1.233187 1.200494 1.369044 1.592041 0.933169 1.353862 1.385801 1.309567 0.995079 1.312499 1.178070 1.194394 1.185425 1.297838 1.398658 1.161883 1.050080 1.037693 1.413503 1.291289 1.546726 1.312711 1.383794 1.125897 1.429025 1.813637 1.524995 1.477233 1.061483 1.550972 1.684224 1.140673 1.377441 1.238854 1.633862 1.548718 1.353090 1.410061 1.679214 1.871346 1.779903 2.012692 1.139942 1.190258 1.163316 1.028691 1.738704 1.166196 1.194109 1.594938 1.147796 1.453352 1.170420 1.281490 1.288779 1.543753 1.345484 1.074056 1.313220 1.066826 1.457895 1.394563 1.073627 1.295989 1.203841 1.224650 1.110370 1.201551 1.710780 1.302716 1.409505 1.336642 1.553574 1.640439 1.478829 1.316627 1.249436 1.764636 1.216963 1.790210 1.343411 1.281538 1.615273 1.121600 1.539444 1.401181 1.406769 1.339168 1.372393 1.382802 1.684469 1.558447 1.424188 1.392288 1.455140 1.484761 1.668573 1.740692 1.680822 1.826941 1.733432 1.988687 1.944056 2.325213 1.873508 1.750285 1.955565 1.738142 2.087348 2.075171 1.391817 2.159337 2.137904 1.830070 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0.24577 0.51596 0.24200 0.51575 0.24168 0.51366 0.23227 0.51360 0.23200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.258083 -0.025540 -0.340226 -0.397811 -0.351339 -0.308970 -0.692143 0.350733 0.355074 0.356554 -0.363389 -0.393872 -0.390162 -0.365557 -0.377692 -0.380750 -0.384812 -0.382826 0.392790 -0.262520 0.186725 0.186637 0.213543 0.213734 0.198225 0.198245 0.207588 0.207599 0.210076 0.210025 0.219845 0.250223 0.253183 0.234176 0.237621 0.242047 0.242576 0.254072 0.254403 0.00000 -2.93562044e+00 2.83061484e-01 9.44197506e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4616 0.7195 0.2400 7.5000 -162.0891 -111.6223 -119.7692 -10.0311 4.1100 -5.0478 -30.9289 19.5379 11.3910 -10.0311 4.1100 -5.0478 -584.9174 -16.2356 -14.0018 40.3292 -37.8785 37.2410 23.9177 0.5893 -3.3733 -20.4955 -22244.7766 -718.9710 -311.4638 -172.1719 668.7257 224.9793 71.1899 346.7958 86.4665 -3030.5444 -2935.7315 -167.4321 -30.4792 112.0747 74.2963 0 -826.1615305 3.987E-9 1.367E-5 -22.9948654,14.5259136,8.4689518,-7.4578776,3.055648,-3.7529024 C01 [X(C18H19N1O1)] -2.9356204 0.2830615 0.0944198 @ -0.000032701 0.000030709 -0.000001809 -0.000004723 -0.000005234 0.000001515 0.000009310 -0.000006871 0.000003336 -0.000018788 0.000010543 0.000000846 -0.000002190 0.000002915 -0.000009509 0.000020771 -0.000033349 0.000002594 0.000010546 -0.000002618 0.000005055 0.000020749 -0.000014835 -0.000005412 0.000044550 0.000005685 -0.000007752 -0.000055225 0.000013832 0.000010716 0.000019941 0.000017728 0.000003542 0.000023085 -0.000009293 -0.000000451 -0.000028834 0.000002357 -0.000007236 -0.000031617 -0.000011752 0.000006583 0.000041519 0.000009053 0.000000534 0.000031298 -0.000013229 -0.000000897 -0.000035987 0.000003112 -0.000004990 -0.000031133 -0.000007235 0.000002914 0.000035127 -0.000003706 0.000000752 -0.000007757 0.000012497 -0.000002108 0.000001972 0.000007529 0.000001655 -0.000000830 -0.000002109 -0.000000320 -0.000006632 -0.000002952 -0.000005995 0.000006519 -0.000004311 0.000002476 0.000000603 -0.000002590 0.000003292 0.000000811 -0.000004311 0.000003457 -0.000007927 0.000011725 -0.000000378 0.000000344 0.000002239 0.000000258 -0.000000735 -0.000000367 0.000001377 0.000001566 0.000003490 0.000002767 -0.000000110 -0.000002108 -0.000002073 -0.000004868 -0.000006732 0.000000865 -0.000012833 -0.000000288 -0.000003122 0.000004211 -0.000002757 0.000007143 0.000006765 0.000001496 -0.000003534 -0.000002623 0.000001104 -0.000003040 -0.000007131 -0.000000723 -0.000003060 0.000006963 0.000001163 0.000003165 0.000005999 0.000000192 -0.000003157 246.19869999999986 AuxInfo=1/0/N:7,5,3,4,17,18,15,16,13,14,11,12,6,20,19,10,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:39ON1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;;s9;s8;s8;s9s11;s9s12;s10;s10;s15;s16;s17s18;s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000104171 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:7,5,3,4,17,18,15,16,13,14,11,12,6,20,19,10,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:39ON1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;;s9;s8;s8;s9s11;s9s12;s10;s10;s15;s16;s17s18;s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7631.inp" -scrdir="/scratch/" chk=000104171-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104171 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000029 0.065775 0.021541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.496748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.5469806079 238 556 238 71 71 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:7,5,3,4,17,18,15,16,13,14,11,12,6,20,19,10,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:39ON1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;;s9;s8;s8;s9s11;s9s12;s10;s10;s15;s16;s17s18;s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.239021 0.000000 3.818291 14.584164 0.000000 2.420854 13.530427 1.546300 0.000000 4.994476 16.022865 1.546090 2.574008 0.000000 1.478330 12.091099 2.550074 1.529458 3.932731 0.000000 6.346498 17.117148 2.573722 3.953864 1.543652 5.123796 0.000000 1.398078 9.845087 5.002236 3.736037 6.296210 2.466490 7.571331 0.000000 4.253453 6.986539 7.716342 6.564222 9.094095 5.176218 10.284936 2.858548 0.000000 5.739515 5.500058 9.162689 8.043483 10.562008 6.635015 11.723516 4.345030 1.486483 0.000000 2.496056 9.216241 5.368605 4.407210 6.822235 2.906074 7.910232 1.418558 2.473531 3.835973 0.000000 2.383530 9.210974 6.196060 4.793418 7.360384 3.741728 8.729199 1.418824 2.468186 3.830079 2.452492 0.000000 3.757051 7.819038 6.769768 5.808625 8.231172 4.315052 9.299200 2.443693 1.420277 2.534152 1.409962 2.814593 0.000000 3.681853 7.821697 7.434099 6.100841 8.674474 4.909763 9.995221 2.444717 1.426198 2.537783 2.822970 1.403082 2.433141 0.000000 6.609689 4.915505 9.745890 8.773927 11.207283 7.300248 12.257163 5.227554 2.536809 1.425186 4.418641 4.964393 3.029205 3.785931 0.000000 6.572299 4.916058 10.169541 8.951085 11.506943 7.623297 12.740929 5.226654 2.536420 1.425133 4.969374 4.412025 3.781016 3.029579 2.438530 0.000000 7.992683 3.573663 11.143754 10.176047 12.609851 8.701605 13.648333 6.603390 3.831342 2.469282 5.812511 6.239310 4.413030 4.967274 1.405217 2.820764 0.000000 7.961673 3.574095 11.518714 10.330330 12.878826 8.976308 14.087442 6.602753 3.831091 2.469155 6.244398 5.806415 4.962950 4.413985 2.820420 1.405387 2.452658 0.000000 8.604062 2.635130 11.977803 10.899953 13.402557 9.470733 14.523116 7.209957 4.351409 2.864928 6.614025 6.608433 5.232023 5.234772 2.451585 2.451853 1.422988 1.422938 0.000000 10.042187 1.196897 13.398983 12.335416 14.832081 10.900057 15.937300 8.648190 5.789642 4.303160 8.031681 8.026197 6.639362 6.641943 3.767847 3.768148 2.483808 2.483872 1.438233 0.000000 4.128513 14.489464 1.110214 2.186513 2.178112 2.787274 2.796527 5.169210 7.742475 9.147977 5.358110 6.422963 6.715095 7.582164 9.591461 10.256707 10.979578 11.568845 11.912386 13.316177 0.000000 4.137615 14.520928 1.110253 2.187292 2.178091 2.785971 2.798002 5.185095 7.767281 9.175384 5.366897 6.449246 6.730717 7.611221 9.727377 10.182913 11.103404 11.507834 11.942408 13.347062 1.777786 0.000000 2.625249 13.718769 2.187597 1.106866 2.817911 2.158152 4.255111 3.953623 6.765009 8.239721 4.790188 4.827810 6.143009 6.168714 8.985358 9.125523 10.383110 10.505088 11.091111 12.524879 2.542175 3.104255 0.000000 2.641245 13.756229 2.187765 1.106799 2.814756 2.159878 4.254490 3.977311 6.797095 8.274034 4.804510 4.864482 6.164655 6.206846 9.134871 9.045784 10.518567 10.441336 11.127462 12.561894 3.103808 2.546395 1.778419 0.000000 5.098347 16.191960 2.177958 2.796144 1.108823 4.218563 2.181958 6.431998 9.247140 10.720137 7.081981 7.386814 8.477906 8.727845 11.382732 11.650464 12.787148 13.027381 13.567531 14.999477 2.531188 3.091817 2.584400 3.131492 0.000000 5.107219 16.221119 2.178173 2.798161 1.108821 4.218719 2.182255 6.446090 9.269076 10.744639 7.089540 7.411253 8.491175 8.754555 11.498209 11.586988 12.894349 12.974600 13.594935 15.027916 3.091968 2.530368 3.139685 2.583146 1.774659 0.000000 2.123464 11.966450 2.827886 2.189035 4.262661 1.110097 5.292454 2.760902 5.197683 6.600316 2.857017 4.086333 4.208011 5.113532 7.232662 7.582828 8.606988 8.905961 9.376204 10.787294 3.169007 2.606818 3.092312 2.517429 4.791359 4.440960 0.000000 2.122995 11.935384 2.813624 2.188636 4.254171 1.110147 5.277069 2.745480 5.170784 6.571263 2.843216 4.064040 4.186470 5.086846 7.051080 7.695984 8.449280 8.997673 9.345748 10.756461 2.592167 3.144475 2.525444 3.093690 4.440763 4.784291 1.804598 0.000000 6.580509 17.104539 2.841913 4.280626 2.198569 5.284924 1.106398 7.732205 10.363536 11.774131 7.950504 8.947571 9.312411 10.165786 12.284049 12.791310 13.657058 14.118615 14.535008 15.934847 3.160971 2.612693 4.821316 4.480313 3.108634 2.548361 5.219255 5.501242 0.000000 6.572462 17.075294 2.840734 4.278342 2.198304 5.283596 1.106376 7.719160 10.342467 11.750273 7.942373 8.926050 9.298857 10.141418 12.173905 12.847899 13.553803 14.166111 14.507818 15.906449 2.609823 3.161773 4.476426 4.818705 2.548184 3.108667 5.521154 5.201945 1.786269 0.000000 7.190803 18.120055 3.536591 4.770402 2.202204 6.062801 1.105248 8.472403 11.238330 12.693050 8.905006 9.561015 10.304590 10.867303 13.270787 13.672268 14.667584 15.034369 15.513561 16.935111 3.812331 3.813851 4.942297 4.940754 2.528379 2.529214 6.277570 6.264918 1.786582 1.786658 0.000000 2.790060 9.904816 4.801182 4.122073 6.321619 2.602946 7.256750 2.193878 3.453743 4.700141 1.093655 3.452180 2.166714 3.916402 5.066888 5.903719 6.434232 7.116540 7.357881 8.741576 4.694452 4.684821 4.647723 4.643208 6.682794 6.676635 2.354690 2.364589 7.222875 7.227212 8.298620 0.000000 2.563827 9.932489 6.284728 4.780832 7.269605 4.039304 8.722880 2.166921 3.465032 4.718359 3.435200 1.094096 3.908470 2.182340 5.918974 5.092244 7.135873 6.461791 7.382648 8.768006 6.613039 6.645585 4.663449 4.709680 7.195207 7.226955 4.520518 4.495349 9.020370 8.993750 9.461574 4.347910 0.000000 4.647489 7.513029 7.266611 6.484789 8.779442 4.957445 9.719703 3.428261 2.181103 2.753597 2.159257 3.909893 1.095799 3.432477 2.751965 4.080544 4.045107 5.050177 5.048446 6.376816 7.122145 7.124512 6.895109 6.902736 9.095080 9.097597 4.710924 4.705322 9.656288 9.652477 10.765976 2.468330 5.003725 0.000000 4.538822 7.517319 8.346083 6.947552 9.511076 5.863346 10.883668 3.429598 2.187355 2.758751 3.918032 2.155845 3.432002 1.095522 4.086546 2.753952 5.055945 4.047611 5.052815 6.380938 8.529029 8.569578 6.927001 6.978680 9.501258 9.539257 6.115568 6.077356 11.092925 11.058870 11.712312 5.011577 2.499384 4.348757 0.000000 6.362334 5.725466 9.214275 8.363342 10.702785 6.869494 11.668071 5.042168 2.754185 2.184065 4.049082 5.048664 2.752021 4.082680 1.095072 3.435588 2.159353 3.915022 3.436935 4.640760 8.958679 9.196292 8.583244 8.835929 10.885112 11.081897 6.810754 6.482683 11.695798 11.506851 12.703284 4.521585 6.064407 2.241691 4.595482 0.000000 6.293647 5.726176 9.991638 8.689384 11.251729 7.464352 12.551806 5.040630 2.753645 2.184073 5.053053 4.041858 4.077126 2.749245 3.435644 1.095014 3.915357 2.159580 3.437183 4.641075 10.185899 10.024142 8.849044 8.664956 11.381685 11.238897 7.444531 7.679859 12.616104 12.743046 13.435951 6.055434 4.548812 4.589461 2.239151 4.349182 0.000000 8.731014 3.551652 11.687578 10.815921 13.179191 9.321327 14.140326 7.364719 4.709463 3.459484 6.452789 7.125833 5.079653 5.914038 2.173936 3.915335 1.094604 3.444118 2.180930 2.706455 11.439390 11.630482 11.029472 11.232500 13.365301 13.529695 9.212630 8.968849 14.135093 13.975339 15.181065 6.948332 8.056369 4.536415 6.067403 2.487834 5.009946 0.000000 8.680724 3.552485 12.313684 11.071539 13.631455 9.771042 14.882486 7.363656 4.709061 3.459302 7.130511 6.446499 5.909178 5.079199 3.914997 2.173926 3.444147 1.094603 2.180910 2.706619 12.425644 12.304435 11.233688 11.102551 13.770994 13.663299 9.699920 9.869065 14.914193 15.012251 15.802954 8.038942 6.978487 6.061291 4.537065 5.009611 2.487900 4.347940 0.000000 C18H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:7,5,3,4,17,18,15,16,13,14,11,12,6,20,19,10,9,8,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.3,16.3,17.3,18.3,19.1/rA:39ON1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;;s9;s8;s8;s9s11;s9s12;s10;s10;s15;s16;s17s18;s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8782455 0.0787808 0.0761223 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= 12561 NPrTT= 64023 LenC2= 9543 LenP2D= 30221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.852958408380 -825.964226558231 -0.111268149851 -826.053566663806 -0.089340105576 -825.360932761224 0.692633902582 -826.080397699594 -0.719464938370 -826.160095425431 -0.079697725837 -826.160972163646 -0.000876738214 -826.161253888056 -0.000281724411 -826.161311605232 -0.000057717175 -826.161324200401 -0.000012595169 -826.161535255988 -0.000211055588 -826.161535273064 -0.000000017076 -826.161535351708 -0.000000078644 -826.161535445051 -0.000000093343 -826.161535468747 -0.000000023696 -826.161535469166 -0.000000000419 -826.161535469144 0.000000000022 -826.161535469166 -0.000000000022 -826.161535469 18 8.217861476185e+02 -4.484178966372e+03 1.553684302677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296960. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.05D+03 2.62D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.82D+02 5.57D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.75D+00 1.71D-01. 116 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.16D-03 4.23D-03. 74 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.71D-07 6.39D-05. 9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.27D-11 8.32D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 8.82D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.03D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.567 14.553 176.904 -3.444 3.442 107.486 696.229 40.432 366.350 -10.087 9.875 177.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2547.600S 2017-07-28T23:13:29.000+02:00 -18.80020 -14.01343 -9.97596 -9.96209 -9.95308 -9.94662 -9.93849 -9.93116 -9.93106 -9.92539 -9.92358 -9.92343 -9.92114 -9.91928 -9.91863 -9.91418 -9.90445 -9.90324 -9.89898 -9.88764 -0.97657 -0.83556 -0.80622 -0.78610 -0.74148 -0.72666 -0.69965 -0.69670 -0.68880 -0.66832 -0.62455 -0.59210 -0.58132 -0.56136 -0.54630 -0.53418 -0.52640 -0.51037 -0.49099 -0.46242 -0.44821 -0.44405 -0.41860 -0.41331 -0.41202 -0.40944 -0.39621 -0.38730 -0.38242 -0.37737 -0.37025 -0.36738 -0.36160 -0.34416 -0.33974 -0.33267 -0.32795 -0.32089 -0.31419 -0.30601 -0.29907 -0.29871 -0.29427 -0.29133 -0.28722 -0.28562 -0.28455 -0.24790 -0.24311 -0.23915 -0.19681 -0.08939 -0.05889 -0.04842 -0.02998 -0.01210 0.03244 0.04214 0.06995 0.07313 0.07777 0.08369 0.08745 0.09439 0.10522 0.10831 0.12146 0.12358 0.12893 0.13514 0.13673 0.14144 0.14666 0.15244 0.16330 0.16906 0.16954 0.17227 0.17362 0.17716 0.18772 0.18993 0.19057 0.19499 0.20527 0.20935 0.21579 0.22613 0.22874 0.23244 0.23825 0.25386 0.25881 0.26489 0.26819 0.27070 0.27850 0.28220 0.28915 0.29225 0.29560 0.29808 0.30399 0.31151 0.31450 0.32536 0.33237 0.33693 0.34205 0.34513 0.34855 0.35757 0.35914 0.36433 0.36815 0.37542 0.37698 0.38340 0.39007 0.39805 0.40435 0.40804 0.41433 0.41665 0.42071 0.42612 0.43193 0.44306 0.44575 0.45077 0.46020 0.46137 0.47809 0.48196 0.48308 0.49565 0.50542 0.51523 0.52625 0.53605 0.56824 0.57886 0.59970 0.60688 0.61566 0.61986 0.62588 0.64060 0.64946 0.67805 0.69652 0.70216 0.73659 0.76666 0.78887 0.79188 0.82371 0.83291 0.84969 0.87054 0.89038 0.89995 0.91037 0.92740 0.93885 0.95444 0.96659 0.97521 0.98482 0.98803 0.99762 1.00323 1.02704 1.03624 1.04381 1.06588 1.06651 1.07398 1.09066 1.12482 1.12792 1.13672 1.14504 1.15826 1.16443 1.19112 1.19996 1.20401 1.21714 1.27705 1.30797 1.34271 1.35170 1.35675 1.44377 1.44663 1.48342 1.79457 22.24738 22.40670 22.47729 22.51002 22.55100 22.55298 22.56004 22.56607 22.60142 22.60938 22.65063 22.65267 22.66487 22.70181 22.70904 22.71290 22.75774 22.78505 31.48555 41.55653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.258065 -0.025525 -0.340231 -0.397799 -0.351323 -0.309013 -0.692147 0.350593 0.354937 0.356517 -0.363241 -0.393821 -0.390102 -0.365547 -0.377639 -0.380813 -0.384880 -0.382771 0.392838 -0.262544 0.186723 0.186640 0.213538 0.213728 0.198222 0.198239 0.207600 0.207616 0.210074 0.210024 0.219846 0.250199 0.253172 0.234168 0.237659 0.242026 0.242633 0.254096 0.254377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C C C C C C C C C C -0.258065 -0.025525 0.033132 0.029467 0.045137 0.106202 -0.052203 0.350593 0.354937 0.356517 -0.113042 -0.140649 -0.155934 -0.127888 -0.135612 -0.138181 -0.130784 -0.128395 0.392838 -0.262544 0.00000 2.94325192e+00 -2.02543635e-01 5.07483530e-02 4.18567081e+02 1.45532554e+01 1.76904242e+02 -3.44440340e+00 3.44230409e+00 1.07485597e+02 -2.0573 -0.0003 0.0006 0.0012 1.6974 14.9223 20.0006 34.7692 48.1785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7758 34.7411 48.0729 56.9812 68.6784 76.3293 92.9939 124.7473 137.6678 145.8062 157.5502 169.5013 194.4343 225.0861 230.8727 294.8167 307.5854 339.6191 404.0812 409.3778 415.1147 436.0208 462.4060 484.9410 527.4206 531.9456 550.2181 571.2776 629.5374 644.9766 650.4542 724.4989 732.9035 748.0438 769.0117 775.2927 805.7726 816.2966 833.4083 846.8946 858.3298 861.7695 892.3094 943.7444 963.7809 968.6395 970.8827 972.5265 978.6152 989.6273 1008.3094 1019.7728 1024.4468 1071.4061 1076.3277 1123.7412 1124.1509 1127.8036 1146.6752 1182.8987 1191.9252 1203.1079 1213.3173 1238.1121 1255.4791 1264.0595 1286.9523 1295.6734 1295.8551 1305.5840 1308.5022 1321.8181 1336.1502 1358.2377 1368.0429 1383.5632 1392.8255 1420.8514 1428.2229 1468.3842 1468.7355 1475.6931 1478.3248 1481.8936 1487.2279 1492.3753 1521.4081 1547.8156 1575.2790 1612.5007 1624.9734 2172.6046 2949.0613 2957.7106 2972.9784 2974.4937 2996.2159 2998.4527 3007.6162 3027.9227 3063.2319 3071.8478 3074.9994 3133.5088 3137.8379 3140.4144 3142.9119 3162.2058 3165.8494 3166.8227 3169.8866 4.8207 5.2173 5.4970 1.8088 3.0268 4.3488 4.4204 3.6038 2.1853 4.4539 2.7348 5.7262 4.4813 4.3567 1.2299 5.9740 4.5784 4.5101 2.8790 4.7305 2.9925 3.7266 4.9485 4.6064 5.6624 3.1091 6.1781 2.6703 6.9083 7.2292 6.4741 3.6589 1.0720 3.5493 6.1957 1.1242 5.2854 1.3714 1.4926 1.2571 1.4069 1.4037 1.9686 1.3642 1.4526 3.4417 1.4535 1.1843 1.4032 5.4549 3.0009 3.6524 2.4021 2.4032 2.5563 1.5661 1.4172 2.1006 1.4395 1.3153 1.5758 1.4535 2.0472 2.3665 1.2972 1.2350 1.0626 2.4844 1.1892 1.4039 1.3331 1.3577 2.7976 1.5774 4.9925 1.5729 1.2293 3.6483 4.1255 1.0699 1.0900 1.1390 1.0428 1.3397 1.3566 1.1782 2.8681 6.3189 7.3021 6.0324 6.3879 12.6296 1.0552 1.0586 1.0576 1.0382 1.0595 1.0989 1.1061 1.1035 1.1047 1.1013 1.0992 1.0887 1.0884 1.0877 1.0877 1.0964 1.0944 1.0976 1.0962 0.0011 0.0037 0.0075 0.0035 0.0084 0.0149 0.0225 0.0330 0.0244 0.0558 0.0400 0.0969 0.0998 0.1300 0.0386 0.3059 0.2552 0.3065 0.2770 0.4671 0.3038 0.4174 0.6234 0.6382 0.9280 0.5183 1.1020 0.5135 1.6131 1.7719 1.6138 1.1315 0.3393 1.1702 2.1588 0.3981 2.0219 0.5384 0.6108 0.5312 0.6107 0.6142 0.9235 0.7159 0.7950 1.9026 0.8072 0.6600 0.7917 3.1476 1.7976 2.2379 1.4853 1.6254 1.7448 1.1652 1.0552 1.5742 1.1152 1.0844 1.3190 1.2396 1.7756 2.1373 1.2047 1.1627 1.0369 2.4573 1.1766 1.4099 1.3448 1.3976 2.9427 1.7145 5.5052 1.7740 1.4051 4.3394 4.9581 1.3591 1.3853 1.4614 1.3427 1.7334 1.7679 1.5461 3.9114 8.9193 10.6762 9.2415 9.9381 35.1239 5.4069 5.4564 5.5075 5.4119 5.6038 5.8208 5.8951 5.9610 6.1072 6.1229 6.1238 6.2985 6.3137 6.3200 6.3301 6.4596 6.4626 6.4853 6.4899 0.3163 0.4678 0.6520 0.1598 1.0882 1.1582 2.4891 0.2646 0.6176 2.3103 1.7047 1.1398 0.4754 3.4430 0.3160 0.6664 0.3451 1.2519 0.0329 0.9015 1.7567 0.6858 3.1210 1.6983 21.2611 18.6477 0.8774 10.3407 0.8007 0.3707 15.8674 2.0980 11.4172 0.7721 5.0549 1.2366 3.1889 30.5092 106.8584 0.2077 11.6134 10.6694 19.4911 0.4530 5.2195 88.6779 7.6578 4.5603 1.5249 1.2763 0.4556 6.6332 9.1264 28.3635 5.1895 16.8960 5.7135 6.9467 0.5299 212.1033 29.0556 0.5238 43.7765 247.4285 15.4697 0.0054 0.0492 46.5652 5.9076 7.8566 0.1189 0.7593 3.2261 2.4767 4.2234 30.3816 17.8727 4.9167 6.6945 0.2082 8.1826 66.6501 13.5174 79.9612 71.3603 8.7855 18.2913 1.7982 17.3401 268.9640 40.2380 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