Gaussian 09 GINC-KIMIK2068 CBGUSER 000277947 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:7,8,20,19,17,5,6,18,16,15,14,9,4,13,12,11,10,3,2,1/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s4;s1s2s3;s3;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4050.inp" -scrdir="/scratch/" chk=000277947.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000277947 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 R41 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 9 10 10 10 11 32 5 6 9 21 7 22 23 8 24 25 8 26 27 28 29 30 31 12 14 13 15 16 18 17 33 19 34 17 35 36 20 37 20 38 39 1.4659 1.3856 1.2114 1.3994 1.4303 1.0277 1.5465 1.5463 1.5303 1.1164 1.5376 1.1043 1.1012 1.5387 1.1027 1.1073 1.5388 1.1015 1.1042 1.1019 1.1042 1.1054 1.1045 1.4483 1.3812 1.4199 1.4302 1.4303 1.4328 1.4195 1.0956 1.3727 1.0909 1.3719 1.0879 1.0908 1.3716 1.0894 1.4245 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 10 10 11 5 5 5 6 6 9 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 4 4 30 1 1 2 3 3 12 11 11 13 12 12 16 11 11 17 12 12 19 13 13 17 14 14 16 13 13 20 15 15 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 10 11 32 32 6 9 21 9 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 2 3 3 12 14 14 13 15 15 16 18 18 17 33 33 19 34 34 17 35 35 16 36 36 20 37 37 20 38 38 19 39 39 116.6751 124.9141 117.4045 117.6643 106.6878 110.68 109.3641 113.0742 108.856 108.1241 105.9197 111.2719 111.4194 110.0284 111.7523 106.5223 107.4332 110.3246 111.5425 111.0102 111.0119 105.5667 105.9757 111.6472 110.5383 111.7243 110.5241 106.4994 106.769 111.4557 110.3982 111.4058 110.5559 106.3114 108.6707 100.7066 109.6328 113.0106 113.4548 110.5643 124.0998 106.4562 129.4406 117.3834 121.7646 120.8517 117.8946 123.4191 118.6864 120.0908 119.2199 120.6892 120.0028 121.2832 118.714 120.9625 119.2632 119.7744 120.2536 118.7639 120.9824 120.9064 118.1917 120.9019 120.6869 118.43 120.8831 120.2706 120.8892 118.8402 120.1738 121.0017 118.8246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 10 9 9 11 11 32 32 10 10 32 32 6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 14 14 3 3 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 33 33 12 12 34 34 13 13 35 35 13 13 37 37 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 4 30 31 2 3 1 2 1 2 12 14 12 14 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 30 31 1 30 31 1 30 31 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 13 15 13 15 17 33 17 33 16 18 16 18 19 34 19 34 17 35 17 35 20 37 20 37 16 36 16 36 20 38 20 38 14 36 14 36 19 39 19 39 18 39 18 39 92.6911 -148.3741 -31.8231 4.7631 -175.8472 -177.7832 1.5624 0.6743 -179.9801 179.123 -1.0611 0.6691 -179.515 20.7027 -98.8502 142.4287 144.1035 24.5505 -94.1706 -96.8776 143.5694 24.8484 -6.1126 -127.2477 115.7587 -128.0129 110.852 -6.1416 111.8024 -9.3327 -126.3263 157.3465 46.4575 -80.431 -83.0215 166.0894 39.201 37.5805 -73.3085 159.8031 -27.4395 -149.2995 92.3421 92.9265 -28.9335 -147.2919 -148.9515 89.1885 -29.1699 -10.8246 -132.6944 109.3941 109.8787 -11.9911 -129.9027 -133.0261 105.1041 -12.8074 23.712 145.6133 -96.4053 145.5227 -92.576 25.4054 -96.0788 25.8225 143.8038 179.76 -0.2471 -0.0577 179.9352 -179.7685 0.2506 0.0411 -179.9398 0.0337 -179.9803 -179.9595 0.0265 179.9887 -0.0172 -0.0184 179.9756 0.0064 179.9919 -179.9794 0.006 -0.0154 179.9892 179.9706 -0.0248 0.0008 -179.9977 179.9822 -0.0163 -0.0014 179.9936 -179.9954 -0.0004 -0.0247 179.9738 179.9902 -0.0113 -0.0046 -179.9983 179.9907 -0.003 0.0132 -179.993 -179.9819 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 10569 LenP2D= 33547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.86D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00242 0.00306 0.00438 0.00462 0.01428 0.01554 0.01586 0.01674 0.01707 0.01718 0.01788 0.01848 0.01929 0.01957 0.01991 0.02009 0.02019 0.02059 0.02101 0.02107 0.02135 0.02177 0.02240 0.02277 0.03824 0.04061 0.04278 0.04620 0.04793 0.04930 0.05025 0.05467 0.05495 0.05608 0.05974 0.06269 0.06758 0.06849 0.07067 0.07119 0.07588 0.08725 0.09478 0.11049 0.11714 0.12768 0.13814 0.14349 0.15948 0.16000 0.16000 0.16003 0.16006 0.16019 0.16123 0.19220 0.20230 0.21943 0.22052 0.22228 0.22507 0.22663 0.23550 0.24260 0.24648 0.24946 0.25355 0.25845 0.27003 0.28119 0.28416 0.29473 0.30083 0.30442 0.32133 0.33019 0.33166 0.33186 0.33214 0.33283 0.33371 0.33448 0.33562 0.33623 0.34037 0.34156 0.34717 0.34731 0.34880 0.34922 0.34965 0.35097 0.35967 0.36447 0.38538 0.39134 0.39195 0.39826 0.41005 0.41442 0.42940 0.43684 0.45071 0.46457 0.48582 0.49483 0.50117 0.53564 0.57594 0.84274 RFO step: Lambda=-1.01297105D-08. 1 2 0.00041774 0.00000011 0.00000117 0.00000117 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 R41 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 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.81698 2.66303 2.37449 2.61981 2.68270 1.92803 2.96302 2.96495 2.90150 2.09103 2.92878 2.09660 2.08735 2.93615 2.08951 2.08686 2.92593 2.08784 2.09350 2.08735 2.09312 2.08684 2.08906 2.74317 2.65360 2.74122 2.71351 2.70819 2.71112 2.69331 2.06266 2.64106 2.07273 2.63526 2.07067 2.06984 2.63645 2.07216 2.70033 2.06984 2.06967 2.04209 2.23675 1.98399 2.06245 1.84396 1.92187 1.91547 1.98764 1.91760 1.87708 1.83577 1.91769 1.95963 1.90439 1.97542 1.87070 1.84518 1.91717 1.95510 1.91665 1.95806 1.87206 1.79720 1.96740 1.92311 1.97886 1.91711 1.87966 1.80688 1.96666 1.92462 1.97613 1.91392 1.87552 1.93245 1.82583 1.89338 1.94240 1.94604 1.91956 2.17900 1.86985 2.23432 2.05501 2.12693 2.10124 2.06391 2.15841 2.06086 2.09341 2.07993 2.10984 2.09804 2.08275 2.10240 2.11902 2.11543 2.04873 2.09518 2.07778 2.11022 2.11457 2.07010 2.09852 2.11736 2.06522 2.10060 2.10037 2.09210 2.09072 2.08881 2.10285 2.09153 1.90099 -2.28801 -0.23977 0.01547 -3.13044 -3.14093 -0.00383 0.00131 3.13841 3.13116 -0.01359 -0.01110 3.12734 0.29131 -1.75620 2.44686 2.44494 0.39743 -1.68270 -1.77515 2.46052 0.38039 0.15487 -1.91203 2.29258 -1.95652 2.25977 0.18119 2.21991 0.15302 -1.92556 2.96175 0.93880 -1.21161 -1.25410 3.00613 0.85572 0.87517 -1.14778 2.98499 -0.62747 -2.76629 1.41660 1.42907 -0.70975 -2.81005 -2.77291 1.37145 -0.72884 -0.54254 -2.68391 1.50371 1.52470 -0.61667 -2.71224 -2.67836 1.46345 -0.63212 0.72300 2.85807 -1.33073 2.85411 -1.29400 0.80038 -1.32533 0.80975 2.90413 3.13490 -0.00779 -0.00359 3.13690 -3.13585 0.00666 0.00250 -3.13818 0.00181 -3.14041 -3.13875 0.00222 3.14096 -0.00305 -0.00173 3.13744 0.00107 -3.14157 -3.13989 0.00066 -0.00119 3.14132 3.13978 -0.00090 0.00048 3.14157 3.14114 -0.00095 0.00013 3.14103 -3.13912 0.00177 -0.00227 3.13984 3.14039 -0.00069 -0.00043 -3.14121 3.14023 -0.00055 0.00098 -3.14142 -3.13992 0.00087 0.00001 0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00007 -0.00006 -0.00001 -0.00009 -0.00008 -0.00004 0.00005 0.00009 0.00015 0.00002 0.00005 0.00012 -0.00005 -0.00001 0.00005 0.00000 -0.00007 -0.00009 -0.00003 -0.00010 -0.00013 -0.00004 -0.00011 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 0.00004 0.00003 0.00005 0.00004 0.00012 0.00010 0.00011 0.00009 -0.00011 -0.00022 -0.00010 -0.00021 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00006 0.00003 0.00006 0.00004 0.00003 -0.00001 0.00014 0.00010 -0.00007 -0.00004 -0.00007 -0.00004 -0.00006 -0.00003 -0.00007 -0.00004 0.00005 0.00002 0.00009 0.00006 0.00001 0.00006 0.00005 -0.00003 0.00001 0.00001 0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00000 0.00003 -0.00004 0.00004 -0.00002 -0.00004 0.00006 -0.00005 0.00006 -0.00001 0.00001 0.00003 0.00004 -0.00008 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00002 -0.00005 0.00000 0.00000 0.00009 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00027 0.00026 0.00028 0.00027 0.00027 0.00025 -0.00030 -0.00025 -0.00028 -0.00023 -0.00004 0.00005 0.00006 -0.00001 0.00008 0.00008 -0.00001 0.00008 0.00008 -0.00002 0.00006 0.00004 0.00002 0.00010 0.00008 -0.00002 0.00006 0.00004 0.00044 0.00041 0.00045 0.00046 0.00043 0.00047 0.00046 0.00042 0.00047 0.00009 0.00001 0.00008 0.00000 -0.00008 0.00000 -0.00001 -0.00009 -0.00001 0.00007 0.00009 0.00018 0.00007 0.00009 0.00018 0.00000 0.00002 0.00011 -0.00008 -0.00013 -0.00013 -0.00005 -0.00010 -0.00010 -0.00007 -0.00012 -0.00011 -0.00008 -0.00006 -0.00013 -0.00011 -0.00001 0.00003 0.00004 0.00008 0.00013 0.00010 0.00011 0.00008 -0.00012 -0.00021 -0.00010 -0.00018 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00006 0.00005 0.00002 0.00000 0.00004 0.00000 0.00012 0.00008 -0.00006 -0.00005 -0.00006 -0.00004 -0.00006 -0.00003 -0.00006 -0.00003 0.00004 0.00001 0.00008 0.00005 2.81699 2.66308 2.37454 2.61977 2.68271 1.92804 2.96308 2.96493 2.90152 2.09101 2.92878 2.09659 2.08736 2.93613 2.08951 2.08686 2.92598 2.08785 2.09348 2.08734 2.09311 2.08684 2.08905 2.74317 2.65360 2.74123 2.71351 2.70819 2.71112 2.69331 2.06266 2.64106 2.07273 2.63525 2.07067 2.06984 2.63645 2.07216 2.70032 2.06984 2.06967 2.04212 2.23674 1.98400 2.06244 1.84399 1.92180 1.91547 1.98768 1.91756 1.87712 1.83575 1.91765 1.95969 1.90434 1.97548 1.87069 1.84519 1.91720 1.95514 1.91656 1.95808 1.87203 1.79724 1.96739 1.92309 1.97891 1.91710 1.87962 1.80690 1.96660 1.92462 1.97613 1.91401 1.87547 1.93247 1.82584 1.89337 1.94241 1.94603 1.91952 2.17901 1.86984 2.23433 2.05501 2.12693 2.10124 2.06391 2.15840 2.06087 2.09341 2.07993 2.10984 2.09805 2.08276 2.10238 2.11902 2.11542 2.04874 2.09518 2.07778 2.11022 2.11457 2.07009 2.09853 2.11736 2.06522 2.10061 2.10037 2.09210 2.09071 2.08881 2.10285 2.09152 1.90098 -2.28799 -0.23979 0.01574 -3.13019 -3.14064 -0.00357 0.00158 3.13865 3.13086 -0.01384 -0.01138 3.12710 0.29128 -1.75615 2.44691 2.44493 0.39750 -1.68262 -1.77516 2.46060 0.38048 0.15485 -1.91197 2.29262 -1.95650 2.25987 0.18127 2.21989 0.15308 -1.92552 2.96220 0.93921 -1.21116 -1.25364 3.00655 0.85619 0.87563 -1.14736 2.98546 -0.62738 -2.76628 1.41669 1.42906 -0.70983 -2.81005 -2.77292 1.37137 -0.72885 -0.54247 -2.68382 1.50389 1.52477 -0.61658 -2.71206 -2.67836 1.46347 -0.63200 0.72292 2.85793 -1.33086 2.85406 -1.29410 0.80029 -1.32539 0.80963 2.90401 3.13481 -0.00786 -0.00372 3.13680 -3.13587 0.00668 0.00254 -3.13810 0.00194 -3.14031 -3.13864 0.00230 3.14085 -0.00326 -0.00182 3.13726 0.00104 3.14158 -3.13989 0.00066 -0.00119 3.14131 3.13974 -0.00094 0.00054 -3.14157 3.14116 -0.00095 0.00017 3.14102 -3.13900 0.00185 -0.00233 3.13979 3.14033 -0.00073 -0.00049 -3.14124 3.14018 -0.00058 0.00102 -3.14141 -3.13984 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001668 0.000418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.213448e-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 R41 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 9 10 10 10 11 32 5 6 9 21 7 22 23 8 24 25 8 26 27 28 29 30 31 12 14 13 15 16 18 17 33 19 34 17 35 36 20 37 20 38 39 1.4907 1.4092 1.2565 1.3863 1.4196 1.0203 1.568 1.569 1.5354 1.1065 1.5498 1.1095 1.1046 1.5537 1.1057 1.1043 1.5483 1.1048 1.1078 1.1046 1.1076 1.1043 1.1055 1.4516 1.4042 1.4506 1.4359 1.4331 1.4347 1.4252 1.0915 1.3976 1.0968 1.3945 1.0958 1.0953 1.3952 1.0965 1.429 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 9 10 10 11 5 5 5 6 6 9 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 4 4 30 1 1 2 3 3 12 11 11 13 12 12 16 11 11 17 12 12 19 13 13 17 14 14 16 13 13 20 15 15 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 10 11 32 32 6 9 21 9 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 4 30 31 30 31 31 2 3 3 12 14 14 13 15 15 16 18 18 17 33 33 19 34 34 17 35 35 16 36 36 20 37 37 20 38 38 19 39 39 117.0034 128.1561 113.6743 118.1696 105.6512 110.1148 109.7483 113.8835 109.8702 107.5489 105.1819 109.8756 112.2788 109.1132 113.1831 107.1832 105.7208 109.8456 112.0192 109.8157 112.1883 107.2609 102.972 112.724 110.1862 113.3802 109.8422 107.6966 103.5267 112.6812 110.2726 113.2241 109.6596 107.4592 110.7211 104.6124 108.4826 111.2914 111.4996 109.9824 124.8476 107.1347 128.0172 117.7433 121.864 120.3925 118.2535 123.6676 118.0789 119.9438 119.1715 120.8848 120.2089 119.3326 120.4584 121.4111 121.2054 117.3833 120.0452 119.0481 120.9066 121.1558 118.6079 120.2363 121.3159 118.3286 120.3555 120.3424 119.8683 119.7893 119.6801 120.4843 119.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 10 9 9 11 11 32 32 10 10 32 32 6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 5 6 6 6 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 14 14 3 3 12 12 11 11 15 15 11 11 13 13 12 12 18 18 12 12 16 16 11 11 33 33 12 12 34 34 13 13 35 35 13 13 37 37 15 15 38 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 10 10 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 4 30 31 2 3 1 2 1 2 12 14 12 14 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 30 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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2.605701 4.047185 3.370401 2.506440 4.827029 4.554989 4.998349 3.855097 4.934592 4.337090 6.267439 6.423610 4.943300 4.297477 7.890893 7.195066 6.958364 6.499547 4.167232 4.217355 0.000000 4.115905 2.197335 2.700355 5.813409 7.061494 5.398081 7.547995 6.379814 4.947815 2.707286 2.159849 3.464547 3.941005 1.091512 4.700149 3.441680 2.190863 5.375649 5.923862 6.211597 6.298846 6.957793 7.915787 5.863977 4.342969 8.291548 8.165097 6.836412 6.065348 5.724304 4.522454 3.711271 0.000000 4.035694 4.982051 2.614467 6.164921 7.659447 6.464082 8.554402 7.994973 5.509729 3.866685 2.821905 2.212915 3.484169 4.215152 1.096843 4.700800 4.975283 3.921665 2.136925 3.428785 5.771277 8.009474 7.946842 6.380759 5.995885 9.580934 8.703605 8.570735 8.288038 5.799115 6.069513 1.873255 4.925595 0.000000 7.569653 6.391458 5.368423 9.602805 11.041067 9.169915 11.530800 10.344848 8.807706 6.334941 3.949079 3.483899 2.186187 3.453452 4.659548 1.095751 2.171424 2.715369 4.906866 4.106510 9.759841 11.098104 11.771634 9.278466 8.173716 12.390811 11.948817 10.630070 10.214501 9.458712 8.652348 5.905147 4.352302 5.642438 0.000000 6.488351 4.698753 4.638852 8.253822 9.532181 7.698484 9.915838 8.639009 7.435608 5.094702 3.433179 3.950964 3.446325 2.173927 5.385859 2.163960 1.095313 4.655031 6.195630 5.892779 8.668054 9.442230 10.395528 8.018686 6.616592 10.648602 10.486127 8.929093 8.315863 8.183103 7.019112 5.506192 2.503078 6.054455 2.508912 0.000000 8.131012 7.633957 5.909133 10.290410 11.818292 10.051206 12.434956 11.418729 9.550619 7.178507 4.668899 3.473843 2.180292 4.904580 3.922295 2.703623 4.092300 1.096539 3.441639 2.166817 10.186539 12.018914 12.376956 9.985471 9.203306 13.400668 12.698963 11.744309 11.479937 10.069636 9.664981 6.042037 5.978276 5.018196 2.461301 4.798329 0.000000 6.470520 7.324835 4.954358 8.507425 9.994732 8.761709 10.857431 10.309273 7.930889 6.276020 4.705271 3.460614 3.943735 5.926695 2.162792 5.376840 6.196111 3.431295 1.095314 2.190158 7.992696 10.403262 10.196336 8.531081 8.311608 11.911350 10.897582 10.800812 10.663371 8.152032 8.515747 4.315920 6.852772 2.447668 5.984135 7.273817 4.344410 0.000000 8.193965 8.416732 6.234140 10.333711 11.872255 10.338577 12.618251 11.837367 9.684111 7.619224 5.413824 3.963002 3.460841 6.212668 3.439603 4.659700 5.889629 2.167090 2.190584 1.095223 9.975184 12.205980 12.227287 10.135199 9.692801 13.655107 12.731149 12.227822 12.079779 10.039044 10.066063 5.945157 7.287539 4.319801 4.805728 6.815574 2.504912 2.518007 0.000000 0.8579954 0.1298253 0.1200305 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= 227 227 227 227 227 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 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 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 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= 10472 LenP2D= 33177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.05D-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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.886700878119 -862.872192955260 0.014507922859 -863.161767351906 -0.289574396646 -863.104911942755 0.056855409151 -863.272517741588 -0.167605798833 -863.293197128704 -0.020679387117 -863.293740365271 -0.000543236567 -863.293872958352 -0.000132593081 -863.293877914109 -0.000004955758 -863.294091214219 -0.000213300110 -863.294094689554 -0.000003475334 -863.294093379452 0.000001310101 -863.294095475063 -0.000002095610 -863.294095536949 -0.000000061887 -863.294095542146 -0.000000005197 -863.294095542290 -0.000000000144 -863.294095542287 0.000000000003 -863.294095542 17 8.597217347053e+02 -4.906523512421e+03 1.735541555048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08457014e-01 -6.39630176e-01 -4.51929463e-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 36 37 38 39 8 8 7 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 -0.007392285 -0.006695841 -0.009767655 0.011413608 0.047555352 0.042687576 -0.006780725 0.005521028 0.007622395 -0.000239257 -0.001876489 -0.006006472 0.004611997 -0.000539251 -0.002855649 -0.009380877 0.002919133 0.008519984 0.008451319 -0.004411945 0.000954421 0.004472236 0.003439280 0.009067862 0.001550899 -0.007250160 -0.011469816 -0.026306572 -0.046948454 -0.040496613 0.010039552 -0.014094523 -0.017554482 0.013381789 0.000574181 -0.004043001 -0.014408374 0.003384530 0.008492960 0.005343314 0.014969080 0.013417027 0.016008929 0.009005649 0.003544109 -0.014255230 -0.007097108 -0.002148588 0.010368885 0.008356922 0.004705293 0.001942371 0.011397405 0.010970672 -0.012124709 -0.009660096 -0.005545535 -0.004070977 -0.012440163 -0.011235420 0.001719672 0.006246281 -0.002143165 -0.001123703 0.003438815 -0.000182354 0.000680493 -0.000959071 -0.002779814 -0.000656344 -0.001559306 0.000933786 0.001439928 -0.002582973 -0.001347967 0.002891628 0.000169887 0.000036094 -0.001040636 -0.002071343 -0.000081261 0.001207649 -0.000361176 0.002254422 0.000554364 0.001460063 -0.000685705 0.006776934 0.001464198 0.002245761 0.002466423 -0.000410511 0.001165263 0.006035599 0.006936548 0.004888078 -0.001973425 -0.003396936 -0.002673236 0.000546425 -0.003770239 -0.004064299 -0.004726167 0.000879431 0.002603417 -0.000639787 0.002005660 0.002273097 -0.003818565 0.001060982 0.002431576 0.000971948 -0.002995633 -0.003427030 -0.003938332 -0.001663210 -0.000305734 0.047555352 0.010661196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.307929274700 -863.307943608898 -0.000014334198 -863.307943600879 0.000000008019 -863.307943657941 -0.000000057062 -863.307943662154 -0.000000004213 -863.307943663607 -0.000000001452 -863.307943663609 -0.000000000002 -863.307943663604 0.000000000005 -863.307943664 8 8.589390330270e+02 -4.870689080071e+03 1.718036362450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.800001 -18.753670 -14.048155 -10.052056 -9.959501 -9.948982 -9.926001 -9.920569 -9.916948 -9.913215 -9.910875 -9.910111 -9.906233 -9.902963 -9.902009 -9.899217 -9.893728 -9.889576 -9.886369 -9.884048 -1.009477 -0.929771 -0.876199 -0.794345 -0.758840 -0.747081 -0.709215 -0.680015 -0.675899 -0.655846 -0.635243 -0.609977 -0.576032 -0.568828 -0.556158 -0.519206 -0.512066 -0.503109 -0.491269 -0.477494 -0.459076 -0.442065 -0.435189 -0.430024 -0.424927 -0.404343 -0.400095 -0.391615 -0.389983 -0.379227 -0.375077 -0.363865 -0.360364 -0.355600 -0.352657 -0.335251 -0.315945 -0.306734 -0.303360 -0.301058 -0.299784 -0.293452 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85936 0.94444 0.89871 1.00607 1.21415 1.20385 0.22214 0.43233 0.40133 1.13251 0.85918 0.97213 0.85828 1.26254 1.04398 1.07966 0.41285 0.29737 0.35380 1.15906 0.83120 0.81895 0.73723 0.97007 1.06960 1.10139 0.12796 0.30272 0.34809 1.17436 0.81414 0.72826 0.54885 0.85263 0.88992 0.86573 0.01413 0.11109 0.01619 1.17433 0.81423 0.72420 0.63900 0.84544 0.91302 0.88971 0.09601 0.21697 0.15779 1.17431 0.81422 0.72329 0.65197 0.89303 0.91727 0.84327 0.15074 0.21786 0.08430 1.17433 0.81426 0.72607 0.61661 0.89542 0.91308 0.83928 0.16635 0.20249 0.06600 1.17433 0.81427 0.72596 0.61764 0.84089 0.91007 0.89673 0.06891 0.20356 0.18027 1.17446 0.81406 0.74894 0.65532 0.67222 0.93342 0.96709 0.04146 0.15435 0.21659 1.17450 0.81430 0.79964 0.14391 0.83890 0.82637 0.80462 0.12033 0.11227 0.11638 1.17436 0.81396 0.76210 0.32015 0.82573 0.89541 0.85309 -0.08165 0.02107 0.07795 1.17430 0.81380 0.74682 0.49699 0.90012 0.86376 0.85271 -0.10607 0.04145 0.05717 1.17436 0.81383 0.75640 0.44499 0.90307 0.86277 0.83858 -0.27295 0.02699 0.01833 1.17432 0.81408 0.74861 0.56535 0.94687 0.85926 0.82799 0.12461 0.16673 0.15784 1.17435 0.81403 0.74949 0.53381 0.92360 0.85649 0.83942 0.15394 0.12373 0.16896 1.17435 0.81404 0.75020 0.55337 0.93132 0.85330 0.83710 0.20877 0.16191 0.18667 1.17440 0.81410 0.75347 0.54144 0.90718 0.86452 0.83581 -0.03389 0.17884 0.19708 1.17439 0.81400 0.75360 0.55516 0.91753 0.85502 0.83836 0.14157 0.16585 0.20951 1.17441 0.81412 0.75332 0.53848 0.90249 0.86366 0.83909 0.00232 0.18860 0.19719 1.17441 0.81415 0.75428 0.52834 0.91831 0.85914 0.83045 0.10997 0.12980 0.12457 0.51763 0.25156 0.51419 0.28186 0.51574 0.26397 0.51607 0.27488 0.51396 0.24194 0.51521 0.26618 0.51439 0.28451 0.51538 0.26149 0.51404 0.27770 0.51612 0.25495 0.50818 0.24626 0.49199 0.17506 0.50655 0.19313 0.52100 0.28574 0.51568 0.24603 0.51590 0.25663 0.51583 0.24487 0.51611 0.25511 0.51585 0.25391 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 O N 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 -0.314748 -0.272315 -0.466269 -0.015327 -0.470692 -0.470261 -0.413878 -0.432615 -0.377914 0.248775 0.337839 0.158948 0.433619 -0.385673 -0.337829 -0.471025 -0.232954 -0.424994 -0.273681 -0.243415 0.230805 0.203948 0.220287 0.209050 0.244100 0.218604 0.201098 0.223131 0.208257 0.228927 0.245560 0.332955 0.300322 0.193261 0.238293 0.227477 0.239307 0.228778 0.230246 0.00000 1.37689843e-01 -7.55920855e-01 -4.57751337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3500 -1.9214 -1.1635 2.2733 -99.2976 -117.7239 -116.3871 0.5610 -4.3870 5.4485 11.8386 -6.5877 -5.2509 0.5610 -4.3870 5.4485 -94.6506 14.8081 0.6760 -32.7109 -8.7917 6.0127 -21.3259 9.5575 -4.9290 -27.2562 -9675.6660 -980.9204 -893.2396 0.3320 -131.6783 -125.2897 -167.2461 -18.9606 -193.4492 -1831.2269 -1857.6474 -268.9707 9.0723 18.4975 -52.0396 0 -863.3079437 5.762E-9 7.865E-6 8.8017009,-4.8977664,-3.9039345,0.4171052,-3.2616466,4.0508345 C01 [X(C17H19N1O2)] 0.1376898 -0.7559209 -0.4577513 @ 0.000015823 -0.000009496 -0.000020565 0.000007730 0.000031566 0.000025848 0.000006210 0.000009790 0.000005258 -0.000003766 -0.000008652 0.000011399 0.000013496 -0.000004056 -0.000011275 -0.000005498 0.000007038 -0.000011211 -0.000002605 -0.000008033 -0.000000811 -0.000005628 0.000000001 -0.000004888 0.000003687 -0.000001605 -0.000007236 -0.000044486 -0.000019223 0.000000451 0.000005882 -0.000005658 0.000002069 -0.000004028 0.000003138 -0.000001384 0.000000922 -0.000002524 0.000001076 -0.000001350 -0.000005033 -0.000002027 -0.000000816 -0.000002950 -0.000000364 0.000004630 0.000006107 0.000004468 -0.000005829 -0.000003875 0.000000963 -0.000001018 -0.000003524 -0.000002246 0.000002889 0.000002066 0.000002087 -0.000002425 0.000004410 0.000003679 0.000002297 0.000006632 0.000002054 -0.000000503 -0.000005677 0.000003820 0.000001919 0.000003631 -0.000008211 0.000005763 0.000000193 0.000007676 -0.000003495 -0.000003518 0.000002985 0.000006890 -0.000000006 -0.000005454 0.000002412 0.000010474 -0.000004902 -0.000004726 -0.000001633 0.000001652 -0.000003084 -0.000007243 0.000008458 0.000000286 0.000006712 -0.000000564 0.000001699 -0.000000849 -0.000006770 0.000001144 -0.000006760 -0.000001510 -0.000000498 0.000003336 0.000004030 -0.000000417 0.000005644 -0.000000857 0.000001046 -0.000002695 0.000000649 0.000003917 0.000000205 0.000000246 0.000001936 0.000001554 0.000001329 -0.000002800 0.000001441 0.000000455 0.000002393 -0.000000928 -0.000000376 250.18739999999985 AuxInfo=1/0/N:7,8,20,19,17,5,6,18,16,15,14,9,4,13,12,11,10,3,2,1/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s4;s1s2s3;s3;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000277947 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:7,8,20,19,17,5,6,18,16,15,14,9,4,13,12,11,10,3,2,1/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s4;s1s2s3;s3;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5599.inp" -scrdir="/scratch/" chk=000277947-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277947 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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| 0.000252 0.000048 0.072314 0.027621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.788843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.4057226035 238 556 238 72 72 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 0 250.18739999999985 AuxInfo=1/0/N:7,8,20,19,17,5,6,18,16,15,14,9,4,13,12,11,10,3,2,1/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s4;s1s2s3;s3;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363959 0.000000 2.249220 2.376249 0.000000 2.489832 3.771425 4.508287 0.000000 3.862876 4.924843 5.979276 1.567962 0.000000 3.167956 3.624333 4.606891 1.568982 2.499517 0.000000 4.904985 5.559983 6.786900 2.476558 1.549847 2.436564 0.000000 4.486935 4.590860 6.003841 2.489350 2.424190 1.553742 1.548335 0.000000 1.490681 2.819760 3.641501 1.535410 2.543982 2.601907 3.726043 3.550844 0.000000 1.409213 1.256528 1.386341 3.457915 4.824586 3.594535 5.637950 4.860201 2.472977 0.000000 3.638810 3.039917 1.419625 5.802630 7.268361 5.671374 7.956978 7.005210 4.958724 2.523701 0.000000 4.658773 4.467030 2.457879 6.869963 8.385506 6.797813 9.105923 8.215617 6.091936 3.788583 1.451625 0.000000 6.019663 5.462993 3.775889 8.185822 9.693511 7.972545 10.331550 9.327725 7.408406 5.008254 2.490988 1.450593 0.000000 4.375306 2.938110 2.468180 6.311994 7.675949 5.960339 8.221774 7.097779 5.454928 3.019192 1.404225 2.478226 2.849503 0.000000 4.755595 5.238026 2.909182 6.941913 8.464494 7.072694 9.283603 8.580692 6.246158 4.283353 2.545628 1.435931 2.475268 3.813231 0.000000 6.476575 5.379939 4.272718 8.534566 9.980180 8.157692 10.511823 9.370219 7.729208 5.256658 2.853331 2.496669 1.433112 2.456124 3.790725 0.000000 5.785331 4.300936 3.765911 7.708091 9.072458 7.261069 9.550305 8.352988 6.879141 4.442519 2.452986 2.855822 2.449434 1.425240 4.290555 1.394518 0.000000 7.134601 6.828718 4.945978 9.312601 10.845805 9.150956 11.510046 10.559894 8.578225 6.261886 3.802197 2.488222 1.434663 4.284140 2.825794 2.494563 3.764260 0.000000 6.095056 6.624941 4.306607 8.229008 9.750386 8.362487 10.564388 9.886914 7.583583 5.680352 3.818341 2.471233 2.848427 4.948855 1.397591 4.281536 5.125290 2.441854 0.000000 7.175953 7.324417 5.164731 9.340642 10.879949 9.328919 11.621986 10.814934 8.662523 6.546797 4.318604 2.867832 2.466854 5.144285 2.452119 3.774739 4.916195 1.395153 1.428952 0.000000 2.629591 4.400593 4.570903 1.106524 2.203489 2.205965 3.076677 3.286297 2.146258 3.793049 5.911436 6.791019 8.162055 6.631654 6.643472 8.682988 8.010681 9.167464 7.840643 9.038474 0.000000 4.027976 4.777818 6.131876 2.207328 1.109472 3.092229 2.181516 2.835375 2.551443 4.864709 7.381010 8.585503 9.858450 7.665972 8.770735 10.048386 9.056955 11.070877 10.098734 11.185633 3.039673 0.000000 4.353843 5.772962 6.552519 2.234235 1.104581 3.392347 2.229349 3.406629 3.126742 5.503775 7.908750 8.923802 10.288788 8.453284 8.840592 10.693230 9.866235 11.365729 10.065358 11.276510 2.392700 1.781888 0.000000 3.655806 4.330876 4.862514 2.205048 3.164913 1.105718 2.907134 2.191237 3.390242 4.108169 5.875041 6.840428 8.002484 6.280735 6.996330 8.285615 7.517185 9.081816 8.196575 9.175080 2.325901 3.971560 3.844499 0.000000 2.876761 2.714375 3.889931 2.231687 3.340531 1.104317 3.392432 2.220270 2.641186 2.868031 4.806496 6.015971 7.107612 4.948751 6.471906 7.179730 6.223011 8.349032 7.795096 8.653377 2.904583 3.681862 4.289971 1.779541 0.000000 5.812508 6.292734 7.721067 3.449199 2.223874 3.431047 1.104839 2.230627 4.516866 6.502597 8.870166 10.072606 11.276427 9.042515 10.301110 11.385199 10.357252 12.491627 11.601849 12.645525 4.102245 2.447860 2.734035 3.956123 4.280069 0.000000 5.355342 6.252074 7.188885 2.894172 2.194146 2.799429 1.107832 2.188397 4.344964 6.174735 8.371422 9.411942 10.656054 8.745743 9.470702 10.930304 10.059224 11.757205 10.683021 11.777946 3.121945 3.083882 2.477821 2.844511 3.870080 1.786639 0.000000 5.347366 5.281569 6.636237 3.444454 3.419410 2.226605 2.228505 1.104577 4.566899 5.592942 7.518739 8.689207 9.718845 7.536913 9.093947 9.705310 8.699040 10.930879 10.359177 11.223604 4.083313 3.891596 4.302739 2.436121 2.757755 2.713651 2.495296 0.000000 4.618277 4.280147 6.063714 2.955031 2.787053 2.198535 2.185895 1.107631 3.592072 4.806323 6.989235 8.303188 9.355158 6.906334 8.809170 9.262735 8.137511 10.660452 10.161584 11.024754 3.945911 2.754736 3.859208 3.078008 2.440255 2.491964 3.092410 1.783558 0.000000 2.066933 3.649893 4.228703 2.192792 2.750498 3.557451 4.190768 4.356443 1.104308 3.207174 5.580329 6.612055 7.966734 6.174249 6.620202 8.375611 7.589977 9.069926 7.903347 9.052339 2.536452 2.611612 2.992413 4.285223 3.729870 4.869137 4.782764 5.419136 4.384141 0.000000 2.118740 2.330006 3.855767 2.196299 2.882774 2.795688 3.856074 3.441689 1.105483 2.504692 5.000352 6.285457 7.489455 5.213930 6.669525 7.608623 6.606097 8.758611 8.049424 9.008019 3.080063 2.539371 3.676791 3.781245 2.576337 4.484159 4.677601 4.453917 3.145392 1.809961 0.000000 2.249301 3.210526 1.020270 4.513208 6.005151 4.819341 6.907257 6.301034 3.739868 2.024547 2.103288 2.605702 4.047185 3.370400 2.506440 4.827029 4.554988 4.998349 3.855098 4.934592 4.337090 6.267439 6.423609 4.943300 4.297477 7.890893 7.195067 6.958364 6.499546 4.167232 4.217355 0.000000 4.115906 2.197336 2.700355 5.813409 7.061494 5.398082 7.547996 6.379814 4.947816 2.707287 2.159850 3.464547 3.941006 1.091513 4.700150 3.441680 2.190863 5.375649 5.923863 6.211597 6.298846 6.957793 7.915788 5.863977 4.342969 8.291548 8.165098 6.836412 6.065349 5.724304 4.522454 3.711271 0.000000 4.035694 4.982051 2.614467 6.164921 7.659447 6.464082 8.554402 7.994973 5.509729 3.866685 2.821904 2.212915 3.484169 4.215152 1.096843 4.700800 4.975284 3.921665 2.136925 3.428785 5.771277 8.009475 7.946842 6.380759 5.995885 9.580935 8.703606 8.570735 8.288038 5.799115 6.069512 1.873256 4.925596 0.000000 7.569653 6.391458 5.368424 9.602805 11.041068 9.169916 11.530800 10.344849 8.807707 6.334942 3.949079 3.483899 2.186187 3.453453 4.659548 1.095751 2.171425 2.715368 4.906866 4.106510 9.759841 11.098105 11.771634 9.278466 8.173716 12.390812 11.948818 10.630071 10.214502 9.458713 8.652348 5.905147 4.352302 5.642438 0.000000 6.488351 4.698752 4.638851 8.253821 9.532181 7.698484 9.915838 8.639009 7.435608 5.094701 3.433179 3.950964 3.446325 2.173926 5.385859 2.163960 1.095313 4.655030 6.195630 5.892779 8.668053 9.442230 10.395528 8.018686 6.616591 10.648602 10.486127 8.929093 8.315863 8.183102 7.019112 5.506191 2.503077 6.054454 2.508912 0.000000 8.131012 7.633957 5.909134 10.290410 11.818292 10.051207 12.434957 11.418730 9.550620 7.178506 4.668899 3.473843 2.180292 4.904580 3.922296 2.703623 4.092300 1.096539 3.441639 2.166817 10.186539 12.018915 12.376956 9.985471 9.203306 13.400669 12.698963 11.744309 11.479937 10.069636 9.664982 6.042037 5.978276 5.018196 2.461300 4.798329 0.000000 6.470520 7.324835 4.954358 8.507425 9.994732 8.761709 10.857431 10.309273 7.930889 6.276019 4.705271 3.460614 3.943735 5.926695 2.162792 5.376840 6.196111 3.431296 1.095314 2.190158 7.992696 10.403262 10.196336 8.531081 8.311608 11.911350 10.897582 10.800812 10.663371 8.152032 8.515746 4.315921 6.852773 2.447667 5.984135 7.273817 4.344411 0.000000 8.193964 8.416732 6.234139 10.333711 11.872254 10.338576 12.618251 11.837366 9.684111 7.619223 5.413823 3.963001 3.460841 6.212667 3.439602 4.659700 5.889629 2.167090 2.190583 1.095223 9.975183 12.205980 12.227286 10.135198 9.692800 13.655107 12.731149 12.227822 12.079779 10.039043 10.066062 5.945157 7.287539 4.319800 4.805728 6.815574 2.504913 2.518006 0.000000 C17H19NO2 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 0 250.18739999999985 AuxInfo=1/0/N:7,8,20,19,17,5,6,18,16,15,14,9,4,13,12,11,10,3,2,1/E:(1,2)(6,7)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:39OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s4;s1s2s3;s3;s11;s12;s11;s12;s13;s14s16;s13;s15;s18s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8579954 0.1298253 0.1200305 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= 10472 LenP2D= 33177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.05D-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= 225 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.911292983590 -862.838021881283 0.073271102307 -863.148595491857 -0.310573610574 -863.136098443846 0.012497048011 -863.267250947025 -0.131152503179 -863.306995143117 -0.039744196091 -863.307580148703 -0.000585005586 -863.307819173621 -0.000239024919 -863.307830682616 -0.000011508995 -863.307864177986 -0.000033495370 -863.307867396484 -0.000003218498 -863.307866157154 0.000001239330 -863.307868170609 -0.000002013455 -863.307868260518 -0.000000089909 -863.307868262979 -0.000000002461 -863.307868263069 -0.000000000090 -863.307868263119 -0.000000000050 -863.307868263121 -0.000000000002 -863.307868263 18 8.589393711331e+02 -4.870689694064e+03 1.718036732065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.58D+02 1.49D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.55D+02 2.38D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.87D-01 8.94D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.03D-04 1.55D-03. 72 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.69D-08 1.90D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.40D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.04D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.854 9.182 213.738 -23.347 -1.099 114.043 469.126 25.476 473.293 -60.098 -10.098 181.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3676.300S 2018-03-26T00:05:13.000+02:00 -18.80000 -18.75368 -14.04816 -10.05206 -9.95949 -9.94898 -9.92600 -9.92056 -9.91694 -9.91321 -9.91087 -9.91011 -9.90622 -9.90295 -9.90200 -9.89921 -9.89372 -9.88957 -9.88637 -9.88404 -1.00948 -0.92977 -0.87620 -0.79434 -0.75883 -0.74708 -0.70921 -0.68001 -0.67589 -0.65584 -0.63524 -0.60998 -0.57603 -0.56882 -0.55616 -0.51920 -0.51207 -0.50311 -0.49127 -0.47749 -0.45907 -0.44206 -0.43519 -0.43002 -0.42492 -0.40434 -0.40009 -0.39161 -0.38998 -0.37923 -0.37507 -0.36386 -0.36036 -0.35560 -0.35265 -0.33525 -0.31594 -0.30673 -0.30336 -0.30105 -0.29978 -0.29345 -0.28892 -0.28525 -0.27951 -0.27863 -0.27212 -0.24582 -0.23575 -0.23285 -0.22500 -0.18377 -0.07324 -0.04411 -0.02681 0.01221 0.04378 0.05065 0.05944 0.08233 0.09256 0.10420 0.10597 0.11200 0.11399 0.12188 0.12345 0.12831 0.13173 0.13538 0.13622 0.14565 0.14855 0.15035 0.16072 0.17035 0.17901 0.17981 0.19341 0.19403 0.19520 0.20381 0.21304 0.21762 0.22053 0.22157 0.22673 0.23371 0.24131 0.24463 0.25233 0.25302 0.26244 0.27477 0.27567 0.28680 0.28966 0.29394 0.29614 0.30211 0.31467 0.31761 0.32281 0.33150 0.33846 0.34382 0.34632 0.34898 0.35251 0.36054 0.37057 0.37203 0.37477 0.38211 0.38953 0.39463 0.39796 0.40224 0.40746 0.41127 0.41852 0.42127 0.42562 0.42578 0.43105 0.44066 0.44747 0.45598 0.46501 0.46826 0.47691 0.48729 0.49133 0.49978 0.50795 0.51731 0.54304 0.55815 0.56907 0.57807 0.58079 0.58476 0.60654 0.61760 0.62498 0.63895 0.64184 0.65203 0.68064 0.70959 0.73494 0.74605 0.77174 0.78913 0.80123 0.83312 0.84547 0.86089 0.88799 0.89162 0.90686 0.90838 0.93299 0.94191 0.95651 0.96946 0.97611 0.98636 0.99766 1.00454 1.02806 1.03738 1.04788 1.06061 1.08099 1.08749 1.10297 1.12556 1.13203 1.13623 1.16245 1.18155 1.19137 1.20242 1.21072 1.24470 1.25807 1.27818 1.29089 1.32403 1.36394 1.39565 1.41604 1.45809 1.46945 1.49487 1.71838 1.76019 22.26348 22.38456 22.46925 22.47661 22.54407 22.56660 22.57280 22.61486 22.61881 22.64804 22.65780 22.67359 22.68388 22.68737 22.71589 22.76382 22.78888 31.49500 41.52616 41.54611 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 O N 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 -0.314782 -0.272242 -0.466266 -0.015286 -0.470575 -0.470041 -0.413984 -0.432687 -0.377878 0.248603 0.337939 0.159088 0.433676 -0.385751 -0.337847 -0.471091 -0.232968 -0.425034 -0.273698 -0.243429 0.230782 0.203922 0.220268 0.208992 0.244017 0.218614 0.201114 0.223153 0.208273 0.228905 0.245564 0.332965 0.300300 0.193244 0.238306 0.227478 0.239318 0.228784 0.230253 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 O N C C C C C C C C C C C C C C C C C -0.314782 -0.272242 -0.133301 0.215495 -0.046386 -0.017032 0.005744 -0.001261 0.096590 0.248603 0.337939 0.159088 0.433676 -0.085451 -0.144603 -0.232784 -0.005490 -0.185716 -0.044914 -0.013175 0.00000 1.15246037e-01 -8.70157346e-01 1.71749723e-01 2.88853694e+02 9.18249319e+00 2.13738016e+02 -2.33468113e+01 -1.09932391e+00 1.14042922e+02 -25.5036 -10.0144 -4.4132 -1.5146 -0.0006 -0.0005 -0.0004 13.7742 22.2155 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 -22.1385 11.9381 21.8192 49.8402 59.6449 70.8555 114.4097 138.0470 177.4740 189.8264 223.6011 251.1814 272.5556 274.2487 322.2009 387.5469 418.3768 420.3402 441.4986 471.9671 509.5071 518.6777 548.7730 558.5315 602.4468 622.2268 628.4128 646.1050 666.5526 698.7464 740.8675 748.3552 780.0990 782.2594 783.5348 808.4548 832.4598 857.6919 861.0106 870.1570 888.5429 894.7489 906.3895 924.3862 924.5597 952.1085 971.5125 985.6106 989.2266 992.6468 1023.5890 1029.4777 1033.9486 1060.7567 1070.5444 1094.9049 1106.1524 1150.9982 1155.5074 1161.5355 1182.3655 1187.2078 1195.6965 1209.0287 1228.7353 1235.7911 1249.6808 1270.1018 1272.7105 1289.4823 1292.7427 1302.0495 1306.1415 1316.3538 1341.5730 1359.0498 1369.9533 1409.0138 1420.2831 1444.1913 1454.6187 1458.1579 1466.6398 1471.6042 1473.5816 1487.1578 1495.0243 1541.8552 1591.9427 1598.7180 1635.0837 1665.2276 2973.2989 2989.1955 2989.7521 2995.0790 3008.2142 3012.8024 3052.8454 3054.3883 3061.5385 3074.2527 3084.0055 3111.4868 3125.0641 3130.0423 3142.9805 3154.0668 3163.6755 3189.7454 3564.7600 2.6493 4.3593 3.9533 3.2585 6.4566 4.9374 4.1810 4.1039 4.0784 3.9438 5.4464 3.1593 3.2792 2.4695 4.9315 2.2843 2.9892 4.2042 3.7597 3.3761 7.0497 6.5623 1.8373 2.4143 2.7285 4.9873 1.6251 3.4261 6.1367 5.5514 1.2894 5.7853 2.0292 5.4392 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