Gaussian 09 GINC-KIMIK2033 CBGUSER 000052371 EM64L-G09RevD.01 18-May-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,12,9,14,13,11,10,8,4,6,5,3,7,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.2/rA:35ON2CCC3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4s5;s2s3;s7;s8;s5;s6;s9;s10;s11s13;s12;s15;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6002.inp" -scrdir="/scratch/" chk=000052371.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 000052371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 2 35 7 4 5 7 17 6 18 19 6 10 11 8 9 20 21 12 22 23 13 24 14 25 15 26 27 14 28 29 16 30 31 32 33 34 1.3959 0.972 1.2982 1.557 1.4934 1.556 1.0975 1.4997 1.0952 1.0963 1.374 1.375 1.3749 1.5172 1.5272 1.0981 1.0948 1.5314 1.0974 1.0969 1.3972 1.0833 1.3972 1.0832 1.529 1.0967 1.0968 1.4086 1.0867 1.0867 1.5203 1.0963 1.0961 1.0945 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 7 3 3 3 6 6 18 3 3 6 4 4 5 2 2 3 7 7 7 9 9 20 8 8 8 12 12 22 5 5 13 6 6 14 9 9 9 15 15 26 10 10 14 11 11 13 12 12 12 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 35 7 5 7 17 7 17 17 6 18 19 18 19 19 6 10 10 5 11 11 3 8 8 9 20 21 20 21 21 12 22 23 22 23 23 13 24 24 14 25 25 15 26 27 26 27 27 14 28 28 13 29 29 16 30 31 30 31 31 32 33 34 33 34 34 101.6044 110.7972 86.8613 117.2109 112.4756 110.7348 115.3279 112.086 86.1284 116.052 113.8598 116.2192 116.0081 107.6636 93.3511 144.5464 122.0985 93.6543 144.2582 122.0875 123.5282 117.7357 118.7341 111.9267 106.8417 112.5552 108.5822 111.7114 104.7704 112.582 109.2474 109.716 109.6053 109.286 106.2027 117.206 121.5807 121.213 117.2176 121.5914 121.1909 111.2501 109.585 109.4081 109.6959 109.62 107.1921 120.6976 119.7768 119.5256 120.6927 119.7804 119.5268 111.4879 109.8827 109.8501 109.0481 109.2421 107.2282 110.2642 111.014 110.9889 108.0797 108.0839 108.3038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 1 1 5 5 5 7 7 7 17 17 17 4 4 7 7 17 17 4 4 5 5 17 17 3 3 18 18 19 19 3 3 10 10 3 3 6 6 4 4 5 5 2 2 2 3 3 3 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 5 5 24 24 6 6 25 25 9 9 9 26 26 26 27 27 27 10 10 28 28 12 12 12 30 30 30 31 31 31 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 2 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 7 3 8 6 18 19 6 18 19 6 18 19 6 10 6 10 6 10 2 8 2 8 2 8 5 11 5 11 5 11 4 11 4 11 13 24 13 24 14 25 14 25 9 20 21 9 20 21 12 22 23 12 22 23 12 22 23 15 26 27 15 26 27 15 26 27 14 28 14 28 13 29 13 29 16 30 31 16 30 31 16 30 31 11 29 11 29 32 33 34 32 33 34 32 33 34 -179.9117 179.9966 0.5207 0.4871 -116.888 117.2719 112.2338 -5.1413 -130.9814 -115.6789 126.946 1.1058 -0.5314 -179.717 -118.4951 62.3194 112.8986 -66.287 -16.8058 162.6652 80.5953 -99.9337 -149.0693 30.4017 -0.5297 179.4622 116.6864 -63.3216 -115.2437 64.7482 0.552 -179.4425 179.9943 -0.0001 179.0443 -0.7368 0.004 -179.777 -179.9978 0.0051 -0.0073 179.9957 89.104 -152.1608 -37.6942 -90.3978 28.3374 142.804 -179.3024 58.6834 -57.3626 62.9984 -59.0158 -175.0618 -52.0491 -174.0634 69.8906 -178.8326 59.6888 -57.568 -57.021 -178.4997 64.2436 58.9846 -62.4941 -179.7508 -0.0004 -179.9531 179.7815 -0.1712 0.0108 179.992 -179.9922 -0.011 178.4077 57.3874 -60.3493 -60.1783 178.8013 61.0647 57.2671 -63.7533 178.5101 -0.0072 -179.9884 179.9457 -0.0356 179.9191 -60.3313 60.1804 -58.5747 61.1749 -178.3134 58.3227 178.0724 -61.416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7980 LenP2D= 25963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.63D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00351 0.00380 0.00388 0.00432 0.00500 0.00699 0.01292 0.01442 0.01634 0.01724 0.02040 0.02074 0.02083 0.02260 0.02280 0.02299 0.03331 0.03492 0.03559 0.03591 0.04129 0.04216 0.04804 0.04848 0.04873 0.05004 0.05245 0.05424 0.05547 0.05615 0.05766 0.06779 0.06919 0.07890 0.08292 0.08415 0.08428 0.09216 0.10082 0.12099 0.12256 0.12258 0.12748 0.15907 0.15969 0.15987 0.16000 0.16000 0.16001 0.16035 0.16471 0.21232 0.21724 0.21905 0.21950 0.21992 0.22320 0.22485 0.24112 0.24936 0.25425 0.26319 0.27319 0.28978 0.29363 0.29466 0.29907 0.30267 0.30937 0.32421 0.32888 0.33648 0.33959 0.34035 0.34038 0.34058 0.34071 0.34083 0.34113 0.34142 0.34258 0.34271 0.34282 0.34320 0.34851 0.35194 0.35213 0.35591 0.35687 0.40658 0.43206 0.45037 0.46599 0.47782 0.48644 0.49858 0.52921 0.73900 RFO step: Lambda=-3.31454859D-07. 1 2 3 0.00143521 0.00000288 0.00000000 0.00000089 0.00000013 0.00000013 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 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 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 2.80095 1.87323 2.48719 3.01588 2.93340 2.86490 2.09630 2.90201 2.08179 2.08600 2.67645 2.64984 2.65055 2.86461 2.94164 2.09062 2.08956 2.91880 2.09640 2.09041 2.69132 2.07043 2.69085 2.07021 2.92138 2.09742 2.09859 2.68213 2.07181 2.07206 2.91782 2.09629 2.09552 2.08924 2.09105 2.09083 1.77138 1.93031 1.51023 2.07442 1.96212 2.04526 1.95620 1.89332 1.51459 1.96657 2.00064 2.01755 2.02945 1.90996 1.61958 2.52326 2.14020 1.63808 2.51472 2.13037 2.03262 2.18396 2.06616 1.95761 1.90963 1.90517 1.90881 1.89254 1.88879 1.95757 1.91449 1.89612 1.90807 1.91708 1.86835 2.02132 2.15511 2.10675 2.02553 2.14723 2.11042 1.97264 1.90613 1.91254 1.90659 1.90600 1.85632 2.12395 2.08391 2.07532 2.12495 2.08462 2.07361 1.97013 1.90587 1.90439 1.91197 1.91290 1.85501 1.94619 1.93746 1.93685 1.88117 1.88131 1.87808 3.10083 3.13163 0.02261 0.02460 -2.00789 2.07567 2.10654 0.07405 -2.12557 -1.93859 2.31210 0.11248 -0.02666 3.13536 -2.13541 1.02661 1.94234 -1.17882 0.15239 -3.01948 1.92996 -1.24190 -2.11721 0.99411 -0.02697 3.12194 1.95665 -1.17762 -2.05082 1.09809 0.02772 -3.11894 -3.12793 0.00859 3.11574 -0.02415 -0.00162 -3.14151 3.12412 -0.01253 -0.00885 3.13768 1.44765 -2.71412 -0.65019 -1.66080 0.46061 2.52455 3.12876 1.00492 -1.03192 1.00687 -1.11696 3.12938 -1.04926 3.11008 1.07325 -3.13506 1.02196 -1.00503 -1.00755 -3.13372 1.12248 1.03767 -1.08850 -3.11549 -0.00435 3.14039 3.13559 -0.00285 0.00287 -3.13680 3.13964 -0.00004 -3.13774 1.01428 -1.00645 -1.01184 3.14019 1.11946 1.01175 -1.11941 -3.14014 0.00378 -3.13972 -3.14095 -0.00126 3.14008 -1.04525 1.04247 -1.01537 1.08249 -3.11298 1.01358 3.11143 -1.08403 -0.00016 0.00000 0.00005 -0.00003 0.00002 -0.00007 -0.00001 0.00004 0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00004 -0.00007 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00001 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0.00008 -0.00013 -0.00010 -0.00019 -0.00020 -0.00018 -0.00026 -0.00010 -0.00007 -0.00016 0.00024 0.00022 0.00025 0.00023 0.00067 0.00067 0.00068 0.00063 0.00064 0.00064 0.00070 0.00071 0.00071 2.80065 1.87326 2.48725 3.01596 2.93337 2.86466 2.09621 2.90214 2.08194 2.08611 2.67646 2.64997 2.65054 2.86468 2.94138 2.09091 2.08963 2.91880 2.09647 2.09040 2.69126 2.07051 2.69090 2.07022 2.92148 2.09742 2.09859 2.68219 2.07183 2.07207 2.91790 2.09631 2.09552 2.08928 2.09106 2.09085 1.77123 1.93035 1.51021 2.07504 1.96218 2.04548 1.95545 1.89316 1.51458 1.96611 2.00101 2.01716 2.03045 1.90954 1.61964 2.52320 2.14019 1.63802 2.51473 2.13042 2.03259 2.18438 2.06583 1.95781 1.90956 1.90517 1.90861 1.89286 1.88854 1.95752 1.91435 1.89633 1.90809 1.91709 1.86832 2.02127 2.15509 2.10682 2.02550 2.14706 2.11061 1.97264 1.90606 1.91252 1.90662 1.90601 1.85638 2.12402 2.08386 2.07531 2.12493 2.08472 2.07353 1.97010 1.90586 1.90440 1.91197 1.91286 1.85508 1.94620 1.93742 1.93687 1.88119 1.88128 1.87810 3.10076 3.13062 0.01979 0.02517 -2.00683 2.07741 2.10749 0.07550 -2.12345 -1.93721 2.31398 0.11503 -0.02728 3.13559 -2.13678 1.02608 1.94170 -1.17862 0.15112 -3.01905 1.92922 -1.24096 -2.11896 0.99405 -0.02759 3.12067 1.95545 -1.17947 -2.05203 1.09624 0.02836 -3.11785 -3.12787 0.00910 3.11449 -0.02565 -0.00188 3.14117 3.12453 -0.01219 -0.00921 3.13726 1.44687 -2.71507 -0.65149 -1.66342 0.45782 2.52140 3.13041 1.00669 -1.03014 1.00863 -1.11509 3.13126 -1.04727 3.11220 1.07536 -3.13440 1.02263 -1.00439 -1.00710 -3.13326 1.12291 1.03809 -1.08806 -3.11508 -0.00446 3.14028 3.13572 -0.00272 0.00286 -3.13679 3.13969 0.00004 -3.13787 1.01418 -1.00664 -1.01204 3.14001 1.11920 1.01165 -1.11948 -3.14030 0.00402 -3.13950 -3.14070 -0.00104 3.14075 -1.04458 1.04315 -1.01474 1.08312 -3.11233 1.01428 3.11214 -1.08332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000025 0.007800 0.001435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.191237e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 2 35 7 4 5 7 17 6 18 19 6 10 11 8 9 20 21 12 22 23 13 24 14 25 15 26 27 14 28 29 16 30 31 32 33 34 1.4822 0.9913 1.3162 1.5959 1.5523 1.516 1.1093 1.5357 1.1016 1.1039 1.4163 1.4022 1.4026 1.5159 1.5566 1.1063 1.1057 1.5446 1.1094 1.1062 1.4242 1.0956 1.4239 1.0955 1.5459 1.1099 1.1105 1.4193 1.0964 1.0965 1.544 1.1093 1.1089 1.1056 1.1065 1.1064 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 4 4 4 5 5 7 3 3 3 6 6 18 3 3 6 4 4 5 2 2 3 7 7 7 9 9 20 8 8 8 12 12 22 5 5 13 6 6 14 9 9 9 15 15 26 10 10 14 11 11 13 12 12 12 16 16 30 15 15 15 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 35 7 5 7 17 7 17 17 6 18 19 18 19 19 6 10 10 5 11 11 3 8 8 9 20 21 20 21 21 12 22 23 22 23 23 13 24 24 14 25 25 15 26 27 26 27 27 14 28 28 13 29 29 16 30 31 30 31 31 32 33 34 33 34 34 101.4925 110.5984 86.53 118.8552 112.4213 117.1849 112.0819 108.4791 86.7796 112.6764 114.628 115.5971 116.2791 109.4324 92.7951 144.572 122.6247 93.8552 144.0826 122.0612 116.4605 125.1316 118.3825 112.1626 109.4139 109.1581 109.3669 108.4345 108.22 112.1605 109.6923 108.6395 109.3246 109.8408 107.0486 115.8132 123.4787 120.708 116.0543 123.027 120.9181 113.0238 109.2133 109.5804 109.2395 109.206 106.359 121.6935 119.3994 118.9069 121.7509 119.4397 118.8093 112.8801 109.1986 109.1134 109.5476 109.6012 106.284 111.5085 111.0084 110.9734 107.7833 107.7909 107.606 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 1 1 5 5 5 7 7 7 17 17 17 4 4 7 7 17 17 4 4 5 5 17 17 3 3 18 18 19 19 3 3 10 10 3 3 6 6 4 4 5 5 2 2 2 3 3 3 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 5 5 24 24 6 6 25 25 9 9 9 26 26 26 27 27 27 10 10 28 28 12 12 12 30 30 30 31 31 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 2 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 7 3 8 6 18 19 6 18 19 6 18 19 6 10 6 10 6 10 2 8 2 8 2 8 5 11 5 11 5 11 4 11 4 11 13 24 13 24 14 25 14 25 9 20 21 9 20 21 12 22 23 12 22 23 12 22 23 15 26 27 15 26 27 15 26 27 14 28 14 28 13 29 13 29 16 30 31 16 30 31 16 30 31 11 29 11 29 32 33 34 32 33 34 32 33 177.6647 179.4292 1.2953 1.4094 -115.0438 118.9274 120.6957 4.2425 -121.7863 -111.0732 132.4736 6.4448 -1.5276 179.643 -122.3502 58.8204 111.2877 -67.5417 8.7311 -173.0035 110.5788 -71.1559 -121.3072 56.9582 -1.5454 178.874 112.108 -67.4726 -117.5034 62.916 1.5883 -178.702 -179.2174 0.4923 178.5188 -1.3837 -0.0929 180.0046 178.9989 -0.718 -0.5073 179.7758 82.9444 -155.5077 -37.253 -95.1567 26.3913 144.6459 179.2646 57.5776 -59.1246 57.6896 -63.9973 179.3005 -60.1184 178.1946 61.4924 -179.6257 58.5541 -57.584 -57.7286 -179.5488 64.3131 59.454 -62.3662 -178.5042 -0.2494 179.9313 179.6561 -0.1633 0.1645 -179.7256 179.8879 -0.0022 -179.7794 58.114 -57.6652 -57.9739 179.9194 64.1402 57.9691 -64.1375 -179.9167 0.2165 -179.8927 -179.9632 -0.0724 179.9134 -59.8884 59.7293 -58.1763 62.0219 -178.3605 58.0738 178.272 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 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0.000000 7.024480 5.672981 4.324890 3.243457 3.472762 2.200550 5.451824 6.600446 7.770808 4.012300 1.095505 8.996202 3.475873 2.197896 10.218836 11.471103 4.969105 3.575756 3.542321 6.390271 7.109426 7.560589 8.164782 5.107724 0.000000 4.242134 4.844652 5.324871 6.805457 6.013629 7.220629 4.211332 2.799154 2.178504 6.159683 8.420363 1.109909 7.518960 8.519064 2.180045 2.801936 5.254352 6.970088 7.419271 3.119662 2.570073 3.094049 2.528238 5.489429 9.370577 0.000000 5.106808 5.214896 4.853580 6.438983 5.367594 6.681552 4.205045 2.797400 2.183714 5.354589 7.829162 1.110524 6.718311 7.810596 2.180068 2.801614 4.526301 6.879176 6.943229 2.562415 3.131963 2.541073 3.099718 4.576632 8.834510 1.777495 0.000000 7.513000 6.577657 4.925556 5.302603 3.396671 3.883375 5.692402 5.850293 7.134915 2.182492 3.463222 7.692306 1.096352 2.172751 9.072573 9.858665 5.379438 5.942504 5.991242 5.021892 6.193070 7.126744 7.962953 2.521912 4.363135 7.936334 7.072849 0.000000 8.054822 6.883301 5.305760 4.909514 3.877110 3.399553 6.329850 7.026504 8.340111 3.462399 2.182817 9.243537 2.171793 1.096487 10.590755 11.604462 5.895719 5.414680 5.426282 6.468354 7.428530 8.228074 8.977415 4.360424 2.525797 9.538921 8.816810 2.477680 0.000000 5.889191 6.013736 5.812678 7.220168 6.783384 7.878699 5.245313 4.250090 2.805215 7.142571 9.171618 2.179069 8.544177 9.439166 1.109310 2.181933 5.159553 7.638084 7.400701 4.433451 4.776231 2.574136 3.152283 6.571671 10.055867 3.094108 2.533610 9.059857 10.497263 0.000000 5.157646 5.695252 6.210176 7.547540 7.303539 8.339172 5.249378 4.250128 2.800189 7.762481 9.679492 2.177661 9.185063 10.031403 1.108902 2.182321 5.807124 7.719139 7.847748 4.775602 4.427477 3.119844 2.592516 7.235032 10.528336 2.532329 3.093206 9.746818 11.108760 1.774847 0.000000 7.497394 7.988076 8.103068 9.568762 8.953949 10.147293 7.321833 6.090813 4.775429 9.114145 11.404459 3.538568 10.494271 11.531966 2.204116 1.105577 7.568586 9.901829 9.847338 6.247999 6.251924 4.931927 4.950556 8.369562 12.340978 3.818025 3.818397 10.857401 12.561773 2.530178 2.530158 0.000000 7.214108 7.554358 7.339792 8.898047 7.927713 9.228486 6.677355 5.304370 4.281887 7.861149 10.381661 2.842572 9.181048 10.327477 2.198530 1.106534 6.848142 9.336763 9.273378 5.178387 5.487998 4.471792 4.823734 7.006515 11.383377 3.165777 2.615984 9.424195 11.307924 2.547858 3.108751 1.787173 0.000000 6.626202 7.301414 7.659972 9.166999 8.379285 9.626544 6.680118 5.303785 4.278144 8.431095 10.835189 2.840743 9.783197 10.874103 2.198000 1.106418 7.351077 9.403284 9.635898 5.475241 5.184655 4.808433 4.475524 7.635133 11.804923 2.614621 3.163240 10.089576 11.880572 3.108221 2.548457 1.787166 1.785834 0.000000 0.991272 1.940360 4.346126 4.684087 5.351187 5.612484 3.073177 3.688603 4.202125 6.283917 6.745833 5.343069 7.302325 7.500814 6.276153 7.540601 5.004823 3.987120 5.375012 4.696276 3.359158 4.836142 3.566001 6.469035 7.233333 5.136253 6.079780 8.147506 8.456560 6.717796 5.878113 8.282531 8.113272 7.428188 0.000000 0.9020719 0.2197162 0.1910472 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7962 LenP2D= 25823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.516725417168 -673.618873420686 -0.102148003518 -673.819889611097 -0.201016190411 -673.829395822209 -0.009506211112 -673.842495409406 -0.013099587198 -673.844194955567 -0.001699546160 -673.844325904186 -0.000130948619 -673.844331111312 -0.000005207127 -673.844522956209 -0.000191844897 -673.844522735036 0.000000221173 -673.844523191044 -0.000000456008 -673.844523228522 -0.000000037478 -673.844523233211 -0.000000004688 -673.844523233862 -0.000000000651 -673.844523233886 -0.000000000024 -673.844523233934 -0.000000000048 -673.844523234 16 6.714910757430e+02 -3.645597574860e+03 1.261640926075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29444887e-01 -4.81521476e-02 -1.23808870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 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 -0.027571814 0.008780468 0.024505021 0.043663851 0.004538938 -0.033432198 -0.038816624 0.023230205 0.018948979 -0.000284280 0.016497400 -0.018439464 0.000440706 -0.019130615 0.008892424 0.015705581 0.012901534 -0.011316346 -0.015806307 -0.024524926 -0.009863018 0.014512271 -0.021523606 -0.004661643 -0.003515057 0.002861507 0.002051180 -0.013990610 -0.014689433 0.013194863 0.016276356 0.012217660 -0.010933825 0.003816021 0.004813243 -0.007502525 0.011247297 -0.002433652 0.004844951 0.007446621 -0.006430929 0.007770329 -0.000045182 -0.002994816 0.004229453 -0.006133466 -0.000304365 -0.002375725 -0.007895358 -0.002183022 0.001913916 -0.002567207 0.004051443 0.003431258 0.000444569 -0.001726152 -0.005897541 -0.000188864 -0.009561629 -0.001787626 -0.001689123 0.007354447 0.003217823 0.000956855 -0.002974204 -0.007161125 -0.000991345 0.006519484 0.000650341 -0.004121620 -0.006192173 0.006022767 0.007020492 0.004616326 -0.004018453 -0.001729858 0.001952539 0.007271022 0.001022809 -0.008163011 0.001397618 0.002674189 -0.003682376 0.004312435 0.006163197 -0.000659526 0.001546637 0.003181665 -0.000870266 -0.007397544 -0.000134482 0.007900820 -0.001349909 -0.007605417 -0.000657986 -0.003046003 0.000620595 -0.007212503 0.000958594 -0.002599783 0.001158057 0.006770272 0.000493320 0.016521118 0.007253064 0.043663851 0.011204186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.868953956147 -673.869000096124 -0.000046139978 -673.868999705116 0.000000391009 -673.869000374507 -0.000000669391 -673.869000486890 -0.000000112383 -673.869000499131 -0.000000012240 -673.869000500564 -0.000000001433 -673.869000500590 -0.000000000027 -673.869000500601 -0.000000000010 -673.869000501 9 6.703525480189e+02 -3.611450287278e+03 1.245234770181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789693 -14.038943 -9.940066 -9.923428 -9.907525 -9.906741 -9.905389 -9.905163 -9.905026 -9.904740 -9.900238 -9.898806 -9.892282 -9.888101 -9.887454 -9.878998 -0.965308 -0.812493 -0.785453 -0.730778 -0.722252 -0.681773 -0.674393 -0.629005 -0.617016 -0.587268 -0.546491 -0.538904 -0.512853 -0.510770 -0.482343 -0.455915 -0.430627 -0.426419 -0.410850 -0.409791 -0.398371 -0.389296 -0.373268 -0.369133 -0.362221 -0.354059 -0.351934 -0.335317 -0.331405 -0.319989 -0.312225 -0.310538 -0.305628 -0.288020 -0.287103 -0.284062 -0.278569 -0.274681 -0.273754 -0.224496 -0.223295 -0.210499 -0.206550 -0.039578 -0.035814 -0.026328 0.020933 0.069519 0.077188 0.086290 0.089283 0.097142 0.101935 0.106351 0.122004 0.122944 0.130555 0.138949 0.144665 0.147430 0.150035 0.155439 0.161867 0.164976 0.174005 0.178551 0.180990 0.188764 0.191219 0.199135 0.215870 0.218627 0.226061 0.229901 0.236963 0.237081 0.244847 0.253577 0.258168 0.266806 0.276762 0.278341 0.284658 0.287399 0.299499 0.307656 0.312527 0.315817 0.331219 0.339156 0.344621 0.348035 0.355987 0.366691 0.375932 0.388548 0.392300 0.396619 0.406648 0.412724 0.418969 0.426349 0.431133 0.436693 0.443911 0.456374 0.465141 0.483223 0.493334 0.497469 0.499437 0.511014 0.520312 0.530913 0.543678 0.563300 0.591483 0.594732 0.603952 0.611423 0.623030 0.631176 0.638977 0.653171 0.673538 0.691816 0.708796 0.720783 0.756300 0.771284 0.779998 0.856431 0.870125 0.900289 0.910923 0.918308 0.945688 0.959823 0.974132 0.981748 0.988435 1.002323 1.015923 1.029241 1.068124 1.076925 1.084641 1.092325 1.095659 1.131332 1.145285 1.154786 1.169593 1.179833 1.187571 1.220484 1.230739 1.235321 1.281023 1.296376 1.378781 1.414998 1.440013 1.478616 1.521334 1.619113 22.333368 22.477994 22.530857 22.560172 22.580313 22.604007 22.616272 22.646436 22.659686 22.675237 22.679155 22.691249 22.704346 22.801902 31.496834 41.451981 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-0.04813 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85926 0.96313 0.93820 1.12391 1.04324 1.20686 0.42643 0.27717 0.47208 1.16027 0.82972 0.93110 0.81388 0.86886 1.02892 0.84885 0.18792 0.19037 0.21755 1.17434 0.81397 0.72554 0.65731 0.87215 0.86173 0.88235 0.04489 0.13958 0.13929 1.17430 0.81415 0.72461 0.67898 0.81260 0.91868 0.92392 0.12932 0.18246 0.22590 1.17443 0.81384 0.75630 0.42449 0.88077 0.87080 0.82072 -0.05254 0.00060 0.09283 1.17443 0.81387 0.75775 0.40836 0.92406 0.84809 0.80142 -0.11351 0.03844 0.11822 1.17446 0.81387 0.77114 0.37826 0.86271 0.86408 0.80604 0.05733 -0.00961 0.11932 1.17424 0.81415 0.72328 0.67105 0.86539 0.90581 0.91125 0.06449 0.17659 0.16482 1.17431 0.81422 0.72528 0.62305 0.84789 0.91722 0.88367 0.07049 0.18534 0.15058 1.17439 0.81405 0.75085 0.55184 0.92364 0.87197 0.81713 0.13076 0.17471 0.20651 1.17439 0.81407 0.75075 0.55467 0.93251 0.86742 0.81247 0.14557 0.15292 0.20435 1.17432 0.81424 0.72534 0.61088 0.86506 0.89572 0.88946 0.05345 0.15627 0.14947 1.17443 0.81416 0.75499 0.52329 0.90333 0.87640 0.81727 -0.03703 0.17827 0.22112 1.17443 0.81417 0.75581 0.52575 0.93121 0.85743 0.80686 0.12367 0.06623 0.16322 1.17431 0.81428 0.72440 0.60882 0.86033 0.90012 0.88886 0.07285 0.15861 0.15765 1.17426 0.81436 0.72506 0.68426 0.89309 0.89825 0.90754 0.18530 0.19866 0.21407 0.51092 0.23027 0.50692 0.22325 0.51197 0.26032 0.51394 0.28376 0.50719 0.24952 0.51427 0.29112 0.51226 0.25705 0.51575 0.24537 0.51531 0.24154 0.51299 0.29417 0.51377 0.30076 0.51603 0.26104 0.51607 0.26117 0.51411 0.29082 0.51404 0.28624 0.51129 0.27232 0.51096 0.27961 0.51083 0.27796 0.48635 0.14908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 -0.442801 -0.077449 -0.311147 -0.584909 0.217770 0.228880 0.162405 -0.471059 -0.392060 -0.415866 -0.409119 -0.334219 -0.226230 -0.218789 -0.360236 -0.694845 0.258819 0.269837 0.227712 0.202308 0.243290 0.194609 0.230689 0.238879 0.243150 0.192840 0.185469 0.222934 0.222761 0.195064 0.199721 0.216384 0.209431 0.211215 0.364564 0.00000 -1.40206905e-01 -1.63067902e-01 -1.23969721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3564 -0.4145 -0.3151 0.6309 -91.9115 -90.5459 -96.5270 -0.4314 0.0478 -1.6981 1.0833 2.4489 -3.5322 -0.4314 0.0478 -1.6981 106.3282 35.5295 6.4782 18.8000 0.2425 3.6487 19.2157 0.7524 24.3589 -15.1932 -6010.3540 -1015.1556 -413.1786 -99.8665 67.0321 -115.9496 101.9002 26.4184 55.9611 -1245.5768 -1127.1140 -265.0239 -22.5315 28.8057 -14.7081 0 -673.8690005 7.199E-9 4.545E-5 0.8054034,1.8207168,-2.6261203,-0.3207016,0.0355701,-1.2624743 C01 [X(C14H19N1O1)] -0.1402069 -0.1630679 -0.1239697 @ 0.000082340 -0.000016092 -0.000156801 -0.000034467 0.000063990 0.000214168 -0.000062596 0.000117753 0.000048941 0.000014998 -0.000119385 -0.000135742 0.000083422 0.000039546 -0.000004714 -0.000012933 0.000021182 0.000121864 -0.000051207 0.000035935 -0.000141555 -0.000031114 -0.000017355 0.000001068 0.000061223 0.000008849 0.000060281 -0.000004134 -0.000074483 -0.000010047 -0.000000258 -0.000018866 -0.000013692 0.000001444 -0.000005738 0.000016973 -0.000007918 0.000019659 -0.000027938 -0.000006983 0.000000974 0.000000521 0.000002611 0.000005046 -0.000025169 -0.000007644 -0.000008698 0.000007775 0.000024389 -0.000026106 0.000022363 -0.000026466 0.000004456 0.000044081 -0.000020927 0.000058441 -0.000015887 0.000007265 -0.000051114 0.000001720 0.000012092 -0.000044103 0.000012521 -0.000001485 -0.000009841 -0.000010575 -0.000008536 -0.000005283 -0.000011561 -0.000005464 0.000019224 0.000013428 -0.000018535 0.000006546 -0.000005988 0.000008503 0.000003602 -0.000011826 0.000002041 0.000008538 -0.000001223 0.000004257 0.000002802 0.000001891 -0.000006039 -0.000009357 -0.000002353 -0.000002186 0.000002342 0.000000980 -0.000000101 -0.000006223 0.000009831 0.000002297 -0.000002485 -0.000002254 0.000005340 0.000003829 0.000000271 -0.000000819 -0.000002077 -0.000005132 -0.000002410 -0.000005510 0.000003779 198.15589999999992 AuxInfo=1/0/N:16,15,12,9,14,13,11,10,8,4,6,5,3,7,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.2/rA:35ON2CCC3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4s5;s2s3;s7;s8;s5;s6;s9;s10;s11s13;s12;s15;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000052371 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,12,9,14,13,11,10,8,4,6,5,3,7,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.2/rA:35ON2CCC3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4s5;s2s3;s7;s8;s5;s6;s9;s10;s11s13;s12;s15;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6603.inp" -scrdir="/scratch/" chk=000052371-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 000052371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000070 0.070396 0.026561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.284476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.9940045605 198 460 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,12,9,14,13,11,10,8,4,6,5,3,7,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.2/rA:35ON2CCC3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4s5;s2s3;s7;s8;s5;s6;s9;s10;s11s13;s12;s15;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482198 0.000000 3.721407 2.410156 0.000000 4.367375 2.887686 1.595937 0.000000 4.729099 3.513449 1.552288 2.157945 0.000000 5.208498 3.828400 2.151734 1.535678 1.416315 0.000000 2.302574 1.316164 1.516041 2.679682 2.618832 3.349021 0.000000 2.714134 2.515241 2.604065 4.058823 3.342676 4.450710 1.515883 0.000000 3.279398 3.322382 3.489508 4.922063 4.524748 5.577760 2.549780 1.556647 0.000000 5.582883 4.584130 2.814810 3.541079 1.402234 2.472580 3.580445 3.814552 5.064804 0.000000 6.409379 5.083893 3.536105 2.795435 2.466227 1.402612 4.672851 5.689922 6.899719 2.916874 0.000000 4.413927 4.722170 4.820358 6.339323 5.597813 6.806675 3.922155 2.573452 1.544560 5.819085 8.049067 0.000000 6.703676 5.657515 3.945376 4.214218 2.394525 2.787392 4.819168 5.186354 6.480788 1.424188 2.483770 7.222721 0.000000 7.054755 5.861906 4.217916 3.931493 2.780994 2.397785 5.254679 5.964218 7.258063 2.483296 1.423936 8.198315 1.419324 0.000000 5.442501 5.810497 5.943550 7.394773 6.874754 8.018988 5.127008 3.961394 2.577469 7.177283 9.309065 1.545929 8.590033 9.533228 0.000000 6.703520 7.184867 7.280737 8.790016 8.046481 9.281331 6.463691 5.148274 3.956420 8.145158 10.509848 2.574901 9.517018 10.584487 1.544045 0.000000 4.323514 3.131500 1.109314 2.264531 2.221455 2.875535 2.143609 2.838027 3.266747 3.280705 4.198009 4.545759 4.463395 4.821947 5.475619 6.827355 0.000000 3.878011 2.461194 2.261910 1.101635 2.911966 2.243595 2.771174 4.271318 5.171559 4.243463 3.308288 6.636110 4.867053 4.500173 7.701460 9.122204 3.076428 0.000000 5.106076 3.640921 2.287754 1.103864 2.959931 2.253416 3.456052 4.784685 5.388237 4.300036 3.301935 6.830796 4.910810 4.518380 7.718835 9.156425 2.481772 1.800351 0.000000 3.740507 3.356539 2.675187 4.221929 2.955249 4.269131 2.153293 1.106307 2.188432 3.075179 5.387073 2.796463 4.471642 5.432694 4.240513 5.256557 2.812771 4.648778 4.950784 0.000000 2.401595 2.721972 3.449567 4.750689 4.012029 5.067612 2.149590 1.105745 2.175871 4.337575 6.214003 2.801100 5.613293 6.414700 4.241421 5.263112 3.871112 4.766343 5.586576 1.792079 0.000000 3.976863 3.667719 3.267003 4.659513 4.391539 5.379777 2.784072 2.194917 1.109367 5.023352 6.719108 2.179543 6.427577 7.141040 2.803835 4.244889 2.709291 5.079471 4.924734 2.549936 3.095254 0.000000 2.765217 3.105127 3.922586 5.144476 5.144954 6.021390 2.778461 2.178886 1.106198 5.854877 7.382742 2.183839 7.239998 7.890300 2.824188 4.259066 3.799652 5.190966 5.571785 3.092063 2.501297 1.781556 0.000000 5.660912 4.875231 3.271590 4.337513 2.204907 3.480254 3.737471 3.519520 4.688173 1.095626 4.012373 5.178192 2.195987 3.474249 6.551422 7.374144 3.562912 5.018335 5.084435 2.569022 3.989335 4.724759 5.594201 0.000000 7.024480 5.672980 4.324890 3.243457 3.472762 2.200549 5.451825 6.600446 7.770807 4.012300 1.095506 8.996201 3.475873 2.197896 10.218836 11.471103 4.969105 3.575755 3.542322 6.390270 7.109425 7.560588 8.164782 5.107724 0.000000 4.242134 4.844651 5.324870 6.805456 6.013628 7.220629 4.211331 2.799154 2.178504 6.159683 8.420362 1.109910 7.518961 8.519064 2.180045 2.801938 5.254351 6.970088 7.419270 3.119662 2.570072 3.094050 2.528238 5.489429 9.370576 0.000000 5.106808 5.214896 4.853580 6.438983 5.367594 6.681552 4.205044 2.797400 2.183714 5.354589 7.829162 1.110524 6.718311 7.810596 2.180067 2.801615 4.526300 6.879177 6.943228 2.562415 3.131962 2.541074 3.099718 4.576632 8.834509 1.777495 0.000000 7.513000 6.577656 4.925556 5.302602 3.396671 3.883375 5.692402 5.850293 7.134915 2.182492 3.463222 7.692305 1.096352 2.172751 9.072572 9.858665 5.379438 5.942504 5.991241 5.021892 6.193070 7.126743 7.962953 2.521911 4.363135 7.936334 7.072848 0.000000 8.054822 6.883300 5.305760 4.909514 3.877110 3.399553 6.329851 7.026504 8.340110 3.462399 2.182817 9.243536 2.171792 1.096487 10.590755 11.604462 5.895719 5.414680 5.426282 6.468354 7.428529 8.228074 8.977415 4.360424 2.525797 9.538920 8.816810 2.477680 0.000000 5.889191 6.013736 5.812678 7.220167 6.783384 7.878698 5.245312 4.250089 2.805215 7.142570 9.171617 2.179069 8.544177 9.439165 1.109310 2.181933 5.159552 7.638084 7.400700 4.433451 4.776231 2.574136 3.152283 6.571671 10.055866 3.094108 2.533610 9.059856 10.497263 0.000000 5.157646 5.695251 6.210176 7.547539 7.303538 8.339171 5.249377 4.250127 2.800189 7.762481 9.679491 2.177661 9.185063 10.031402 1.108902 2.182321 5.807124 7.719139 7.847747 4.775601 4.427477 3.119844 2.592515 7.235031 10.528336 2.532329 3.093206 9.746818 11.108759 1.774847 0.000000 7.497395 7.988076 8.103068 9.568762 8.953948 10.147293 7.321832 6.090813 4.775430 9.114145 11.404458 3.538568 10.494271 11.531965 2.204116 1.105576 7.568586 9.901829 9.847338 6.247999 6.251924 4.931927 4.950556 8.369562 12.340978 3.818026 3.818397 10.857401 12.561773 2.530178 2.530159 0.000000 7.214108 7.554359 7.339792 8.898047 7.927713 9.228486 6.677355 5.304370 4.281888 7.861149 10.381661 2.842572 9.181049 10.327477 2.198530 1.106534 6.848142 9.336763 9.273378 5.178387 5.487998 4.471793 4.823734 7.006515 11.383377 3.165777 2.615985 9.424195 11.307924 2.547858 3.108752 1.787173 0.000000 6.626202 7.301414 7.659972 9.166998 8.379285 9.626545 6.680118 5.303785 4.278145 8.431095 10.835189 2.840744 9.783197 10.874104 2.198000 1.106419 7.351077 9.403284 9.635898 5.475241 5.184655 4.808434 4.475524 7.635134 11.804923 2.614622 3.163240 10.089576 11.880572 3.108221 2.548457 1.787166 1.785833 0.000000 0.991271 1.940360 4.346125 4.684087 5.351187 5.612484 3.073177 3.688602 4.202124 6.283917 6.745833 5.343068 7.302325 7.500814 6.276153 7.540601 5.004823 3.987121 5.375012 4.696275 3.359158 4.836142 3.566001 6.469036 7.233333 5.136252 6.079779 8.147505 8.456560 6.717795 5.878112 8.282531 8.113272 7.428188 0.000000 C14H19NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,15,12,9,14,13,11,10,8,4,6,5,3,7,2,1/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.2/rA:35ON2CCC3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4s5;s2s3;s7;s8;s5;s6;s9;s10;s11s13;s12;s15;s3;s4;s4;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9020719 0.2197162 0.1910473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7962 LenP2D= 25823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -673.572307965568 -673.655098655338 -0.082790689769 -673.827229347744 -0.172130692406 -673.534137224015 0.293092123728 -673.836284819951 -0.302147595936 -673.868892921086 -0.032608101135 -673.868970823093 -0.000077902007 -673.868999613379 -0.000028790286 -673.869002797563 -0.000003184184 -673.868996986107 0.000005811456 -673.868996850002 0.000000136106 -673.868997242943 -0.000000392941 -673.868997295810 -0.000000052867 -673.868997316249 -0.000000020440 -673.868997318361 -0.000000002111 -673.868997318358 0.000000000003 -673.868997318403 -0.000000000045 -673.868997318 17 6.703526065396e+02 -3.611450449412e+03 1.245234840994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025040. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 2.71D+02 6.73D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 7.81D+01 1.67D+00. 105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.63D-01 5.46D-02. 105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 6.58D-05 6.12D-04. 55 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.07D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 9.42D-13 7.36D-08. 2 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 5.35D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 482 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.929 8.166 163.816 -2.397 12.178 114.557 306.407 10.405 314.416 -9.313 28.071 204.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2038.300S 2017-05-18T15:24:01.000+02:00 -18.78970 -14.03895 -9.94008 -9.92343 -9.90752 -9.90673 -9.90538 -9.90516 -9.90502 -9.90473 -9.90024 -9.89881 -9.89228 -9.88810 -9.88745 -9.87900 -0.96531 -0.81249 -0.78545 -0.73078 -0.72225 -0.68177 -0.67439 -0.62901 -0.61702 -0.58727 -0.54649 -0.53890 -0.51285 -0.51077 -0.48234 -0.45591 -0.43063 -0.42642 -0.41085 -0.40979 -0.39837 -0.38930 -0.37327 -0.36913 -0.36222 -0.35406 -0.35193 -0.33532 -0.33141 -0.31999 -0.31222 -0.31054 -0.30563 -0.28802 -0.28710 -0.28406 -0.27857 -0.27468 -0.27375 -0.22450 -0.22329 -0.21050 -0.20655 -0.03957 -0.03582 -0.02633 0.02093 0.06951 0.07719 0.08629 0.08930 0.09715 0.10194 0.10635 0.12201 0.12294 0.13056 0.13895 0.14466 0.14743 0.15004 0.15544 0.16186 0.16497 0.17400 0.17855 0.18099 0.18876 0.19122 0.19914 0.21588 0.21863 0.22605 0.22990 0.23696 0.23709 0.24485 0.25357 0.25815 0.26681 0.27677 0.27835 0.28468 0.28739 0.29952 0.30766 0.31253 0.31582 0.33124 0.33916 0.34463 0.34805 0.35598 0.36670 0.37595 0.38855 0.39235 0.39662 0.40664 0.41273 0.41897 0.42637 0.43114 0.43671 0.44392 0.45636 0.46516 0.48320 0.49334 0.49747 0.49946 0.51102 0.52035 0.53089 0.54368 0.56333 0.59147 0.59471 0.60396 0.61141 0.62306 0.63120 0.63896 0.65317 0.67353 0.69181 0.70879 0.72078 0.75626 0.77129 0.77999 0.85643 0.87013 0.90030 0.91094 0.91831 0.94569 0.95982 0.97413 0.98175 0.98843 1.00232 1.01592 1.02925 1.06812 1.07691 1.08464 1.09230 1.09565 1.13134 1.14528 1.15478 1.16962 1.17983 1.18757 1.22049 1.23074 1.23532 1.28103 1.29639 1.37878 1.41501 1.44001 1.47861 1.52132 1.61911 22.33337 22.47799 22.53086 22.56017 22.58032 22.60401 22.61627 22.64644 22.65969 22.67524 22.67916 22.69125 22.70435 22.80191 31.49682 41.45197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 -0.442783 -0.077361 -0.310905 -0.585004 0.217738 0.228913 0.162109 -0.471056 -0.391952 -0.415740 -0.409113 -0.334249 -0.226250 -0.218842 -0.360137 -0.694888 0.258793 0.269843 0.227714 0.202331 0.243281 0.194585 0.230692 0.238830 0.243117 0.192828 0.185478 0.222928 0.222769 0.195027 0.199697 0.216383 0.209439 0.211220 0.364567 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N C C C C C C C C C C C C C C -0.078216 -0.077361 -0.052112 -0.087446 0.217738 0.228913 0.162109 -0.025445 0.033325 -0.176910 -0.165996 0.044057 -0.003322 0.003926 0.034587 -0.057846 0.00000 1.41120233e-01 -1.47471306e-01 1.41290276e-01 2.00928705e+02 8.16596867e+00 1.63816078e+02 -2.39655828e+00 1.21775834e+01 1.14557264e+02 -6.8134 -0.0010 -0.0004 -0.0001 6.1603 9.4392 21.0456 29.4931 45.8163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0406 29.4712 45.7998 60.4769 90.1455 94.6316 113.7620 130.0592 166.5322 218.2739 228.1513 243.1698 285.0863 297.1284 315.3411 383.5779 388.5909 393.0556 428.2099 467.0519 502.9265 548.5759 572.9720 630.4602 674.6838 713.7353 726.5071 737.6450 757.6445 774.3625 796.8221 841.6618 845.8220 868.4735 890.8823 895.8971 935.0436 946.0467 960.5244 982.7390 993.6275 1000.0072 1002.9405 1043.7843 1071.7482 1075.0317 1083.3460 1094.0647 1108.9329 1132.5521 1144.9967 1160.7048 1190.1322 1197.7601 1204.8480 1208.5905 1237.2921 1253.2228 1265.4438 1274.5968 1287.2205 1289.9909 1299.1260 1334.3401 1343.2420 1351.4948 1388.3676 1400.1330 1442.0862 1443.4897 1452.8910 1456.5372 1465.0563 1470.0451 1476.7196 1479.5738 1487.7147 1604.4916 1605.6565 1618.1995 2954.2470 2967.3589 2972.1993 2973.6109 2974.8311 2995.3867 2997.6974 3022.3329 3022.7202 3042.3437 3067.1653 3070.4795 3071.5663 3095.8330 3119.9257 3131.6129 3144.1142 3158.2805 3569.7009 4.3248 3.8026 1.7351 4.4341 3.4105 2.9496 3.3025 1.9414 3.8265 3.9599 1.1313 3.2326 5.3950 3.4138 3.1709 3.2133 1.8828 3.5028 1.5527 3.3934 3.8509 3.8283 4.6706 5.4665 3.6292 2.3686 1.1115 1.5570 1.4304 1.7010 4.0979 3.5505 1.6264 1.3162 2.2813 2.6006 1.4445 2.4371 1.4006 1.3272 3.1906 2.1617 2.8212 3.2290 2.0207 2.3919 1.6274 1.3067 2.2220 1.6968 1.3964 1.1925 1.7589 1.3893 1.4810 2.1342 1.3003 1.2691 1.4796 1.3921 1.0547 1.2006 1.3127 1.4060 2.1987 1.6213 1.2156 4.0905 1.9839 1.8462 1.6188 1.1352 1.0674 1.0757 1.0425 1.0723 1.0880 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