Gaussian 09 GINC-KIMIK2067 CBGUSER 000292343 EM64L-G09RevD.01 10-Apr-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 240.17269999999985 0 1 AuxInfo=1/0/N:15,16,17,5,7,6,13,11,10,18,12,9,8,19,14,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OO1N2NCCCC3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s1;s14;s14;s14;s3s12;s1s2s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30782.inp" -scrdir="/scratch/" chk=000292343.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 000292343 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 14 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 14 19 19 4 18 19 39 6 7 20 21 8 22 23 9 24 25 9 10 11 12 26 13 27 13 18 28 15 16 17 29 30 31 32 33 34 35 36 37 38 1.4989 1.3764 1.2052 1.3689 1.3064 1.4188 1.0276 1.5502 1.5507 1.1018 1.1018 1.5024 1.1049 1.105 1.502 1.1046 1.1046 1.4176 1.3854 1.3878 1.4128 1.0917 1.4038 1.0867 1.4033 1.4771 1.088 1.5202 1.5259 1.5202 1.0949 1.0964 1.103 1.0975 1.0975 1.095 1.103 1.0964 1.0949 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 3 3 19 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 15 15 16 14 14 14 29 29 30 14 14 14 32 32 33 14 14 14 35 35 36 3 3 12 1 1 2 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 18 19 39 39 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 10 10 8 11 11 12 26 26 13 27 27 13 18 18 12 28 28 15 16 17 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 38 38 2 4 4 120.0287 118.759 117.5954 123.5405 118.8641 107.3916 110.6983 110.6975 110.7088 110.7079 106.6751 105.2267 111.4756 111.465 111.2216 111.2153 106.3401 105.1928 111.3556 111.3658 111.2698 111.275 106.4804 111.0603 128.0359 120.9038 111.1286 128.3584 120.513 118.6815 121.2514 120.067 118.8551 121.0225 120.1224 120.2679 121.446 118.2861 120.7787 118.9724 120.249 108.1736 99.6495 108.1744 113.1713 113.3626 113.1703 111.6403 111.7955 111.3167 107.8026 107.2506 106.7762 111.3725 111.3749 111.1524 106.7305 108.0072 108.0076 111.3168 111.7947 111.641 106.7773 107.2501 107.8021 119.0935 125.7581 115.1484 125.8888 104.6984 129.4127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 18 18 4 4 3 3 39 39 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 22 22 23 23 5 5 24 24 25 25 6 6 10 10 6 6 9 9 7 7 8 8 8 8 26 26 9 9 27 27 10 10 18 18 10 10 13 13 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 4 4 18 18 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 16 17 2 4 19 39 12 38 1 2 1 2 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 26 12 26 13 27 13 27 13 18 13 18 12 28 12 28 11 28 11 28 3 38 3 38 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 61.5829 -179.9992 -61.5822 -0.0076 179.9876 -179.9923 -0.0025 -179.9867 -0.0046 179.9963 -0.0087 0.006 -179.999 -0.0407 -120.7193 120.6244 -121.0029 118.3185 -0.3379 120.9199 0.2414 -118.415 0.0401 -120.6098 120.702 120.9957 0.3458 -118.3424 -120.9139 118.4362 -0.2521 0.0265 -179.9636 120.8719 -59.1182 -120.8026 59.2073 -0.0248 179.9652 120.6815 -59.3285 -120.7463 59.2437 -0.0011 -179.992 179.9898 -0.0011 179.9937 -0.0082 0.0045 -179.9974 -179.9923 0.0074 -0.0031 179.9966 -0.0038 179.9988 179.9981 0.0007 0.0038 -179.9951 -179.9959 0.0052 -0.0003 179.9985 179.9971 -0.0041 -0.1023 179.9138 179.9003 -0.0836 173.2758 52.4189 -66.9036 63.861 -56.9959 -176.3184 -66.7633 172.3798 53.0572 59.4822 -59.5387 179.9707 174.1216 55.1007 -65.39 -55.1578 -174.1787 65.3306 66.9073 -52.4161 -173.2722 -53.053 -172.3764 66.7675 176.3221 56.9987 -63.8574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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= 11935 NPrTT= 60490 LenC2= 9551 LenP2D= 30061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00424 0.00472 0.00499 0.01016 0.01068 0.01301 0.01344 0.01444 0.01538 0.01570 0.01708 0.01724 0.01737 0.02009 0.02042 0.02117 0.02148 0.02156 0.02787 0.03036 0.03075 0.03248 0.04139 0.04705 0.05073 0.05258 0.05632 0.05638 0.05720 0.05754 0.05798 0.05823 0.05852 0.06777 0.07117 0.07403 0.07507 0.08215 0.08404 0.08427 0.09670 0.11223 0.13734 0.14680 0.15920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16017 0.16049 0.16171 0.16794 0.18482 0.21034 0.21358 0.22022 0.22139 0.22516 0.23559 0.24093 0.24370 0.24722 0.25028 0.25922 0.27108 0.27256 0.28325 0.29736 0.30388 0.30509 0.30950 0.32073 0.32789 0.33030 0.33143 0.33161 0.33180 0.33371 0.33485 0.33553 0.33588 0.33675 0.33964 0.34037 0.34085 0.34184 0.34226 0.34265 0.34506 0.34618 0.35018 0.35161 0.36786 0.38307 0.41125 0.41617 0.43114 0.43979 0.44683 0.46545 0.47773 0.50777 0.51907 0.66640 0.91460 RFO step: Lambda=-3.21680530D-07. 1 2 3 0.00135248 0.00000164 0.00000000 0.00000051 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.87811 2.65539 2.35951 2.60790 2.49082 2.64677 1.94733 2.96458 2.96596 2.08580 2.08581 2.87469 2.09099 2.09103 2.87229 2.09214 2.09211 2.68623 2.65424 2.66691 2.69416 2.06973 2.66888 2.07163 2.69080 2.77305 2.07436 2.91381 2.90749 2.91379 2.08893 2.08736 2.08106 2.08556 2.08556 2.08738 2.08106 2.08736 2.08891 2.09782 2.09373 2.04578 2.10114 2.13881 2.04324 1.87214 1.93238 1.93206 1.93160 1.93126 1.86527 1.83449 1.94876 1.94875 1.93926 1.93904 1.85558 1.83242 1.94831 1.94833 1.94079 1.94101 1.85510 1.94049 2.23480 2.10790 1.94523 2.24137 2.09659 2.08560 2.12764 2.06995 2.08287 2.10485 2.09546 2.08427 2.12254 2.07638 2.10914 2.09169 2.08235 1.90846 1.77789 1.90831 1.94681 1.96580 1.94687 1.90916 1.92788 1.93852 1.88773 1.89726 1.90233 1.93040 1.93043 1.91737 1.89444 1.89521 1.89519 1.93842 1.92789 1.90915 1.90235 1.89730 1.88777 2.11556 2.13259 2.03504 2.22476 1.84596 2.21246 1.08048 -3.14097 -1.07922 -0.00135 -3.14008 3.14152 -0.00007 -3.14133 0.00010 3.14013 0.00138 -0.00146 -3.14021 -0.00372 -2.10808 2.10037 -2.11295 2.06588 -0.00886 2.10491 0.00055 -2.07419 0.00371 -2.10097 2.10866 2.11343 0.00875 -2.06480 -2.10543 2.07307 -0.00048 0.00237 -3.13952 2.11298 -1.02891 -2.10810 1.03319 -0.00235 3.13953 2.10729 -1.03401 -2.11213 1.02975 -0.00001 3.14132 -3.14133 0.00000 -3.14134 0.00027 -0.00007 3.14154 3.14135 -0.00028 0.00007 -3.14156 0.00007 -3.14159 -3.14153 -0.00001 -0.00006 3.14153 3.14156 -0.00003 -0.00001 3.14159 -3.14153 0.00006 0.00000 -3.14144 3.14153 0.00008 3.03611 0.96020 -1.15280 1.08318 -0.99274 -3.10574 -1.12165 3.08562 0.97262 1.04959 -1.04980 3.14149 3.08368 0.98428 -1.10762 -0.98434 -3.08374 1.10755 1.15230 -0.96067 -3.03663 -0.97321 -3.08618 1.12105 3.10518 0.99221 -1.08375 -0.00006 0.00008 0.00001 0.00009 0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00008 -0.00012 -0.00001 0.00001 -0.00002 -0.00001 0.00012 -0.00008 0.00010 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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0.00009 0.00018 0.00009 -0.00010 -0.00012 -0.00010 0.00014 -0.00008 0.00001 0.00001 0.00001 -0.00008 -0.00011 -0.00011 -0.00014 0.00013 0.00012 0.00012 0.00001 -0.00008 0.00014 -0.00008 0.00000 0.00001 0.00004 0.00005 -0.00008 -0.00001 -0.00006 0.00007 -0.00003 -0.00002 -0.00001 0.00004 -0.00012 0.00000 0.00002 -0.00013 0.00003 0.00011 -0.00006 0.00009 -0.00007 -0.00152 -0.00157 -0.00158 -0.00162 -0.00167 -0.00168 -0.00166 -0.00171 -0.00172 0.00151 0.00158 0.00157 0.00162 0.00168 0.00167 0.00165 0.00171 0.00170 0.00097 0.00084 0.00099 0.00086 0.00100 0.00088 -0.00096 -0.00084 -0.00099 -0.00087 -0.00098 -0.00086 0.00000 -0.00011 0.00011 0.00000 0.00011 0.00012 -0.00003 -0.00002 -0.00010 -0.00012 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00011 -0.00004 0.00010 -0.00005 -0.00010 -0.00014 0.00000 -0.00031 -0.00036 -0.00021 0.00000 -0.00004 0.00011 0.00000 -0.00002 -0.00001 0.00015 0.00014 0.00015 -0.00017 -0.00018 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0.00003 0.00010 -0.00076 -0.00075 -0.00071 0.00110 -0.00169 -0.00009 0.00014 -0.00021 -0.00003 0.00164 -0.00112 0.00142 -0.00134 -0.00123 -0.00127 -0.00128 -0.00131 -0.00135 -0.00136 -0.00134 -0.00138 -0.00139 0.00122 0.00127 0.00127 0.00131 0.00136 0.00136 0.00133 0.00137 0.00137 0.00078 0.00068 0.00080 0.00070 0.00081 0.00071 -0.00078 -0.00068 -0.00081 -0.00071 -0.00079 -0.00069 0.00000 -0.00009 0.00009 0.00000 0.00008 0.00010 -0.00002 -0.00001 -0.00008 -0.00010 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00011 -0.00006 0.00010 -0.00006 -0.00005 -0.00009 0.00001 -0.00023 -0.00026 -0.00017 0.00006 0.00002 0.00012 0.00002 0.00005 0.00003 0.00012 0.00015 0.00014 -0.00018 -0.00015 -0.00016 -0.00004 0.00005 0.00002 -0.00010 -0.00001 -0.00004 0.00018 0.00027 0.00024 2.87764 2.65562 2.35949 2.60822 2.49089 2.64669 1.94728 2.96456 2.96592 2.08581 2.08583 2.87467 2.09100 2.09105 2.87228 2.09216 2.09212 2.68623 2.65425 2.66693 2.69412 2.06974 2.66885 2.07165 2.69083 2.77303 2.07437 2.91386 2.90746 2.91385 2.08895 2.08739 2.08109 2.08559 2.08559 2.08735 2.08109 2.08739 2.08893 2.09781 2.09359 2.04583 2.10116 2.13871 2.04331 1.87217 1.93242 1.93200 1.93164 1.93119 1.86530 1.83447 1.94876 1.94875 1.93930 1.93901 1.85559 1.83240 1.94831 1.94833 1.94076 1.94105 1.85510 1.94049 2.23479 2.10790 1.94523 2.24136 2.09659 2.08559 2.12762 2.06998 2.08286 2.10485 2.09547 2.08428 2.12254 2.07636 2.10914 2.09170 2.08235 1.90850 1.77805 1.90844 1.94673 1.96568 1.94678 1.90923 1.92784 1.93852 1.88774 1.89727 1.90227 1.93033 1.93037 1.91734 1.89448 1.89527 1.89525 1.93843 1.92784 1.90923 1.90230 1.89730 1.88777 2.11560 2.13259 2.03499 2.22463 1.84599 2.21256 1.07972 3.14147 -1.07993 -0.00025 3.14142 3.14143 0.00007 -3.14153 0.00007 -3.14141 0.00026 -0.00003 -3.14155 -0.00494 -2.10934 2.09909 -2.11426 2.06453 -0.01023 2.10358 -0.00082 -2.07557 0.00493 -2.09970 2.10993 2.11474 0.01011 -2.06344 -2.10410 2.07445 0.00089 0.00316 -3.13884 2.11378 -1.02821 -2.10729 1.03390 -0.00313 3.13885 2.10648 -1.03472 -2.11292 1.02906 -0.00002 3.14122 -3.14124 0.00000 -3.14125 0.00037 -0.00009 3.14153 3.14127 -0.00038 0.00010 -3.14155 0.00009 -3.14157 -3.14152 0.00000 -0.00009 3.14150 3.14155 -0.00004 0.00000 -3.14159 -3.14152 0.00007 0.00011 -3.14150 -3.14156 0.00002 3.03606 0.96011 -1.15280 1.08295 -0.99300 -3.10590 -1.12159 3.08564 0.97274 1.04961 -1.04976 3.14152 3.08380 0.98443 -1.10748 -0.98452 -3.08389 1.10739 1.15226 -0.96062 -3.03661 -0.97332 -3.08619 1.12100 3.10535 0.99248 -1.08351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000023 0.006379 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.865195e-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 R37 R38 R39 R40 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 14 19 19 4 18 19 39 6 7 20 21 8 22 23 9 24 25 9 10 11 12 26 13 27 13 18 28 15 16 17 29 30 31 32 33 34 35 36 37 38 1.523 1.4052 1.2486 1.38 1.3181 1.4006 1.0305 1.5688 1.5695 1.1038 1.1038 1.5212 1.1065 1.1065 1.5199 1.1071 1.1071 1.4215 1.4046 1.4113 1.4257 1.0953 1.4123 1.0963 1.4239 1.4674 1.0977 1.5419 1.5386 1.5419 1.1054 1.1046 1.1012 1.1036 1.1036 1.1046 1.1013 1.1046 1.1054 1.1101 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 14 4 3 3 19 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 15 15 16 14 14 14 29 29 30 14 14 14 32 32 33 14 14 14 35 35 36 3 3 12 1 1 2 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 18 19 39 39 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 10 10 8 11 11 12 26 26 13 27 27 13 18 18 12 28 28 15 16 17 16 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 38 38 2 4 4 119.9617 117.2146 120.3862 122.5447 117.0691 107.2658 110.7171 110.6989 110.6724 110.6531 106.872 105.1086 111.6555 111.6549 111.1113 111.0987 106.317 104.9899 111.63 111.6309 111.199 111.2115 106.2896 111.1818 128.0445 120.7736 111.4535 128.4208 120.1257 119.4959 121.9047 118.5994 119.3399 120.5989 120.0612 119.4199 121.6126 118.9676 120.8449 119.8452 119.3099 109.3466 101.8654 109.3383 111.544 112.6322 111.5473 109.3866 110.4595 111.0688 108.1588 108.705 108.9955 110.6036 110.6057 109.8571 108.5434 108.5873 108.5864 111.0635 110.4598 109.3862 108.9968 108.7073 108.161 121.2124 122.1886 116.5989 127.4694 105.7657 126.7647 -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 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 19 19 19 14 14 18 18 4 4 3 3 39 39 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 22 22 23 23 5 5 24 24 25 25 6 6 10 10 6 6 9 9 7 7 8 8 8 8 26 26 9 9 27 27 10 10 18 18 10 10 13 13 1 1 1 16 16 16 17 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 4 4 18 18 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 15 16 17 2 4 19 39 12 38 1 2 1 2 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 26 12 26 13 27 13 27 13 18 13 18 12 28 12 28 11 28 11 28 3 38 3 38 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 61.9069 180.0359 -61.8349 -0.0774 180.0869 179.9961 -0.004 -179.9848 0.006 -180.0836 0.0792 -0.0835 -179.9207 -0.2131 -120.7839 120.3422 -121.063 118.3661 -0.5078 120.6026 0.0318 -118.8421 0.2124 -120.3769 120.8172 121.0906 0.5013 -118.3046 -120.6323 118.7784 -0.0275 0.1361 -179.8812 121.0651 -58.9521 -120.7853 59.1975 -0.1347 179.8819 120.7388 -59.2445 -121.0162 59.0004 -0.0008 179.9842 -179.985 0.0 -179.9853 0.0156 -0.004 179.9969 179.986 -0.0161 0.0039 -179.9982 0.0042 -179.9996 -179.9966 -0.0005 -0.0036 179.9961 179.9984 -0.0018 -0.0004 -180.0002 -179.9967 0.0036 0.0 -179.9913 -180.0039 0.0048 173.9564 55.0152 -66.0508 62.0616 -56.8796 -177.9455 -64.2657 176.7931 55.7272 60.1373 -60.1493 179.9939 176.6816 56.3949 -63.4619 -56.3987 -176.6854 63.4578 66.0217 -55.0424 -173.9862 -55.7609 -176.825 64.2312 177.9136 56.8495 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:15,16,17,5,7,6,13,11,10,18,12,9,8,19,14,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OO1N2NCCCC3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s1;s14;s14;s14;s3s12;s1s2s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300439 0.000000 3.499241 2.832168 0.000000 2.213255 2.374225 1.368854 0.000000 9.997296 8.398360 6.629537 7.996040 0.000000 8.590545 6.893431 5.336804 6.682060 1.550199 0.000000 9.968524 8.668088 6.481412 7.833638 1.550701 2.498967 0.000000 7.663475 6.264159 4.233145 5.601977 2.425665 1.502438 2.408491 0.000000 8.558259 7.410166 5.059386 6.392996 2.425179 2.407869 1.502006 1.417650 0.000000 6.282694 4.978496 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-114.5672 4.1336 0.0750 -0.0003 16.9999 -4.3138 -12.6861 4.1336 0.0750 -0.0003 13.5553 33.5883 1.8387 -25.5522 -14.6163 0.5473 -0.8217 -2.8919 0.4806 -0.0568 -10764.7208 -1090.6623 -312.4106 -79.1715 -13.2497 30.7471 -0.0451 -16.3825 0.3972 -2118.7672 -2030.4211 -246.8509 -0.2924 -5.2136 33.5232 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 0 240.17269999999985 AuxInfo=1/0/N:15,16,17,5,7,6,13,11,10,18,12,9,8,19,14,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OO1N2NCCCC3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s1;s14;s14;s14;s3s12;s1s2s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380790 0.000000 3.552240 2.852343 0.000000 2.237339 2.369414 1.380040 0.000000 10.203273 8.638457 6.724861 8.104849 0.000000 8.801346 7.123597 5.416532 6.783687 1.568788 0.000000 10.122899 8.876785 6.570983 7.921989 1.569518 2.527071 0.000000 7.821931 6.454426 4.301540 5.679595 2.453420 1.521221 2.431325 0.000000 8.676166 7.579863 5.128468 6.456986 2.451058 2.428463 1.519949 1.421493 0.000000 6.418523 5.135759 2.899092 4.278391 3.831986 2.630674 3.760400 1.404565 2.456937 0.000000 8.322284 7.610009 4.891807 6.088933 3.837980 3.760895 2.639684 2.454801 1.411268 2.848483 0.000000 5.911157 5.164522 2.428040 3.674783 4.846546 3.900551 4.341846 2.444846 2.833891 1.425688 2.466637 0.000000 7.006630 6.518599 3.701033 4.792218 4.834649 4.326017 3.892977 2.816732 2.437118 2.460582 1.412311 1.423912 0.000000 1.523032 2.943763 4.915529 3.687683 11.396871 9.932806 11.441284 9.081924 10.032219 7.693214 9.766853 7.325955 8.479764 0.000000 2.500623 3.094399 5.351114 4.293480 11.509968 10.016700 11.669585 9.288372 10.318062 7.943054 10.166994 7.729804 8.944679 1.541923 0.000000 2.377072 4.390390 5.916159 4.567782 12.579515 11.168372 12.484924 10.197769 11.024765 8.793852 10.595609 8.230369 9.240407 1.538575 2.546974 0.000000 2.500487 3.094126 5.352425 4.294186 11.512567 10.018298 11.671729 9.290272 10.320261 7.944815 10.169362 7.731819 8.946984 1.541913 2.566092 2.547016 0.000000 4.529216 4.163714 1.318087 2.303394 6.245432 5.153611 5.808956 3.800433 4.300889 2.525708 3.795304 1.467434 2.490951 5.990805 6.494729 6.807302 6.496565 0.000000 1.405171 1.248600 2.412806 1.400608 8.886951 7.451427 8.905378 6.549710 7.503040 5.158020 7.301443 4.840367 6.071355 2.536094 3.068249 3.724602 3.067438 3.592957 0.000000 10.822303 9.197470 7.386410 8.756879 1.103757 2.214603 2.214678 3.215111 3.212694 4.538626 4.544830 5.571250 5.559630 11.983248 12.158850 13.189676 11.973391 6.946905 9.495293 0.000000 10.816885 9.192864 7.381361 8.751690 1.103762 2.214375 2.214435 3.211688 3.209274 4.534360 4.540557 5.566212 5.554595 11.977714 11.964900 13.183810 12.156597 6.941579 9.490437 1.773061 0.000000 8.764371 6.964400 5.525589 6.850146 2.228588 1.106504 3.293900 2.179680 3.186805 2.978172 4.443891 4.302713 4.882129 9.816241 9.730388 11.101932 9.962221 5.423931 7.395582 2.955959 2.367252 0.000000 8.767185 6.967958 5.527617 6.852199 2.228596 1.106525 3.290803 2.179537 3.184896 2.979391 4.442108 4.303170 4.881344 9.819804 9.965091 11.105167 9.735450 5.425026 7.398223 2.367591 2.958393 1.771081 0.000000 10.700518 9.526862 7.168261 8.493976 2.229373 3.291223 1.107113 3.188464 2.180124 4.443511 2.990918 4.898857 4.299343 12.039385 12.379011 13.045663 12.195958 6.344321 9.514306 2.367285 2.958317 4.197276 3.801127 0.000000 10.701934 9.528956 7.169769 8.495455 2.229371 3.294315 1.107095 3.190354 2.180267 4.445278 2.989711 4.899626 4.298891 12.040746 12.195490 13.046710 12.382415 6.345179 9.516235 2.955909 2.366931 3.809208 4.197274 1.771707 0.000000 5.868473 4.290280 2.572147 3.898795 4.379127 2.933192 4.621481 2.190535 3.460543 1.095252 3.943496 2.174184 3.444955 7.019168 7.185836 8.235378 7.187221 2.734372 4.521390 5.012314 5.008438 3.026124 3.028768 5.325974 5.328289 0.000000 9.183950 8.622679 5.848915 6.970995 4.370211 4.611776 2.924305 3.452450 2.183689 3.944737 1.096258 3.458158 2.178881 10.658605 11.097390 11.400919 11.099902 4.668882 8.239153 5.003300 4.999419 5.317917 5.315581 3.022390 3.019751 5.039709 0.000000 6.967962 6.855581 4.006947 4.853295 5.870775 5.422782 4.806045 3.914407 3.433032 3.452489 2.177752 2.182381 1.097702 8.481112 9.038924 9.070093 9.041339 2.691868 6.220604 6.577366 6.572091 5.963620 5.962763 5.106660 5.105665 4.345098 2.507735 0.000000 3.457908 4.027645 6.430774 5.369892 12.506215 10.993869 12.718811 10.324125 11.385223 8.991384 11.261133 8.818643 10.044155 2.175094 1.105415 2.803018 2.843426 7.589070 4.110317 13.133137 12.945896 10.676899 10.900700 13.430239 13.254094 8.196080 12.197732 10.138040 0.000000 2.710744 3.573461 5.376106 4.311814 11.548428 10.104656 11.621323 9.302877 10.252102 7.965139 10.022545 7.650640 8.784375 2.188222 1.104584 2.777710 3.520639 6.401475 3.328820 12.276337 11.952254 9.783308 10.173353 12.372645 12.058219 7.295708 10.907607 8.812127 1.789724 0.000000 2.808437 2.454087 4.970652 4.137374 10.759052 9.238389 11.036120 8.632667 9.749158 7.335850 9.736076 7.304104 8.598001 2.193430 1.101250 3.508189 2.800191 6.199655 2.841843 11.387841 11.179894 8.895829 9.153506 11.774057 11.579818 6.492182 10.716964 8.822575 1.793176 1.795754 0.000000 2.602583 4.744776 5.947151 4.592908 12.624072 11.255711 12.449373 10.219982 10.972694 8.822629 10.467145 8.165555 9.095360 2.186385 3.506871 1.103630 2.774964 6.727758 3.947493 13.187777 13.301795 11.297330 11.158929 12.926994 13.050146 8.339457 11.226591 8.854372 3.821498 3.780703 4.353227 0.000000 2.602721 4.744914 5.946363 4.592491 12.622442 11.254740 12.448001 10.218805 10.971284 8.821552 10.465579 8.164261 9.093821 2.186412 2.774908 1.103630 3.506916 6.726564 3.947965 13.305760 13.179890 11.155365 11.299609 13.047959 12.926683 8.338648 11.224900 8.852700 3.132313 2.547683 3.784462 1.791843 0.000000 3.370035 5.118314 6.921200 5.598712 13.522467 12.079598 13.490246 11.170705 12.046184 9.770925 11.659858 9.272427 10.315603 2.177590 2.820496 1.104593 2.820518 7.865923 4.635571 14.116285 14.110359 11.973689 11.977281 14.061841 14.062868 9.154265 12.481865 10.166873 2.624749 3.159200 3.831206 1.793119 1.793109 0.000000 2.807955 2.453409 4.971575 4.137613 10.761437 9.239737 11.037936 8.634274 9.751017 7.337306 9.738045 7.305739 8.599884 2.193355 2.800359 3.508169 1.101252 6.201068 2.840524 11.187873 11.385778 9.150140 8.900888 11.579674 11.777352 6.493300 10.719051 8.824519 3.182157 3.804467 2.583222 3.784336 4.353186 3.831332 0.000000 2.710789 3.573520 5.378829 4.313456 11.553393 10.107911 11.625534 9.306656 10.256407 7.968671 10.027144 7.654617 8.788862 2.188215 3.520654 2.777534 1.104582 6.405128 3.327987 11.963568 12.276702 10.172125 9.789320 12.060748 12.377837 7.298579 10.912454 8.816798 3.853472 4.354812 3.804529 2.547509 3.780616 3.158848 1.795768 0.000000 3.457819 4.027125 6.431788 5.370421 12.508456 10.995115 12.720673 10.325697 11.387139 8.992811 11.263265 8.820373 10.046229 2.175071 2.843129 2.803328 1.105405 7.590640 4.109547 12.954081 13.130430 10.897133 10.681955 13.254380 13.433322 8.197103 12.200047 10.140278 2.674221 3.853374 3.181371 3.132806 3.821725 2.625073 1.793196 1.789740 0.000000 4.586892 4.777401 2.128067 2.556829 7.037004 6.081094 6.399956 4.645428 4.882181 3.496224 4.076665 2.201021 2.666147 6.105777 6.733006 6.684161 6.734954 1.110118 3.955945 7.744513 7.738939 6.401338 6.401963 6.854667 6.854993 3.829794 4.754968 2.392121 7.820832 6.545775 6.613172 6.505299 6.503943 7.778369 6.614631 6.549618 7.822590 0.000000 2.292920 3.244409 2.120491 1.030485 8.709093 7.482050 8.360201 6.256954 6.855472 4.889562 6.282874 4.021582 4.904925 3.814464 4.582231 4.351530 4.583088 2.555280 2.082594 9.380087 9.374626 7.610082 7.611704 8.881536 8.882634 4.689217 7.053705 4.731654 5.631310 4.470407 4.659292 4.242173 4.241583 5.441551 4.659640 4.472275 5.632079 2.339788 0.000000 1.1964429 0.1089492 0.1023807 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 11935 NPrTT= 60490 LenC2= 9432 LenP2D= 29638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.67D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.983252765602 -841.931888360607 0.051364404995 -842.278960673262 -0.347072312656 -842.200940887773 0.078019785489 -842.389723464385 -0.188782576612 -842.429250397388 -0.039526933003 -842.430197318967 -0.000946921579 -842.430900741074 -0.000703422107 -842.430934488611 -0.000033747537 -842.430937826151 -0.000003337540 -842.430853935107 0.000083891043 -842.430854487283 -0.000000552176 -842.430854399348 0.000000087935 -842.430854554269 -0.000000154921 -842.430854568503 -0.000000014234 -842.430854569277 -0.000000000774 -842.430854569525 -0.000000000248 -842.430854569558 -0.000000000033 -842.430854570 18 8.390858510032e+02 -4.631270719879e+03 1.615903269053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85014617e-01 9.32176811e-01 -7.89976632e-04 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 7 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 1 0.004510256 0.016767661 -0.000007312 -0.020121057 -0.061884793 0.000017481 0.002478882 -0.001284338 0.000000626 0.002983668 -0.014647751 0.000011275 -0.007159973 -0.007063745 -0.000034839 0.002648016 -0.009451759 0.000049113 -0.008928366 0.002968351 0.000024548 -0.007290887 0.000761206 -0.000025010 -0.002157722 -0.010215944 -0.000017948 0.006912299 -0.004664516 0.000023915 0.001176888 0.009890537 0.000013372 0.019874049 0.003883430 0.000029115 -0.005595065 0.007303653 -0.000021562 -0.001667473 0.008143755 -0.000011808 -0.003115816 -0.011380363 -0.008402686 0.008141537 0.002341129 0.000021560 -0.003166859 -0.011351635 0.008413055 -0.017992095 -0.004271921 -0.000021018 0.000522455 0.063540996 -0.000067035 -0.000943711 -0.000828333 0.000838818 -0.000930805 -0.000818863 -0.000846256 0.000967565 -0.000982014 -0.000506726 0.000961075 -0.000963353 0.000481623 -0.001362700 0.001227370 0.000775178 -0.001377438 0.001232757 -0.000807671 0.003128137 0.000319901 0.000007072 -0.004510947 0.004518823 -0.000007739 0.003543832 0.005707860 0.000006173 0.007187327 -0.001288665 0.001078275 0.000855350 0.005710573 -0.003150659 0.000696555 0.000305604 0.001978163 -0.001603208 0.000225207 0.004768761 -0.001573735 0.000215342 -0.004781787 0.005997801 -0.003230861 0.000022229 0.000705202 0.000299842 -0.001974239 0.000832972 0.005718177 0.003140112 0.007192465 -0.001288884 -0.001039110 0.006006879 0.004277630 0.000016512 0.002174645 0.000257932 0.000006431 0.063540996 0.009824548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.440849998356 -842.440861027044 -0.000011028687 -842.440860929811 0.000000097232 -842.440861063790 -0.000000133979 -842.440861076127 -0.000000012337 -842.440861078096 -0.000000001969 -842.440861078366 -0.000000000270 -842.440861078352 0.000000000014 -842.440861078386 -0.000000000034 -842.440861078 9 8.382646398136e+02 -4.595646771225e+03 1.598563839921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.791582 -18.742930 -14.062252 -14.040284 -10.042760 -9.973326 -9.940210 -9.915023 -9.906748 -9.905564 -9.904726 -9.902690 -9.897989 -9.896161 -9.894915 -9.894716 -9.889068 -9.882766 -9.882752 -1.002263 -0.932533 -0.919624 -0.794381 -0.778647 -0.736942 -0.723038 -0.682673 -0.657414 -0.627216 -0.625362 -0.623013 -0.593573 -0.560913 -0.545191 -0.525663 -0.518578 -0.495039 -0.473277 -0.450034 -0.441408 -0.418470 -0.416013 -0.405338 -0.401182 -0.395719 -0.393552 -0.384106 -0.369912 -0.360610 -0.358453 -0.355506 -0.353990 -0.343851 -0.335937 -0.322166 -0.318286 -0.308095 -0.305510 -0.304729 -0.304269 -0.302077 -0.291722 -0.286845 -0.286040 -0.244573 -0.238336 -0.233549 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37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85933 0.94410 0.91068 0.96447 1.17426 1.27968 0.18061 0.40272 0.49474 1.13252 0.85917 0.97593 0.84732 1.29317 1.02939 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1.17423 0.81431 0.72478 0.70037 0.93237 0.91709 0.87074 0.21779 0.21126 0.14551 1.17425 0.81424 0.72716 0.69603 0.89506 0.88607 0.93226 0.17671 0.16246 0.23725 1.17423 0.81431 0.72478 0.70039 0.93246 0.91712 0.87064 0.21784 0.21130 0.14544 1.17436 0.81409 0.76406 0.52183 0.90898 0.90155 0.79222 0.06341 0.21835 0.24657 1.17451 0.81436 0.80414 0.11370 0.82208 0.86183 0.78561 0.06842 0.06702 0.14489 0.51638 0.25806 0.51638 0.25791 0.51223 0.25532 0.51222 0.25529 0.51200 0.25806 0.51201 0.25811 0.51097 0.20039 0.51621 0.24510 0.51588 0.26383 0.50878 0.28222 0.50928 0.27142 0.50644 0.22308 0.50968 0.26352 0.50968 0.26353 0.50875 0.28572 0.50643 0.22304 0.50928 0.27143 0.50879 0.28220 0.51374 0.28136 0.48793 0.21009 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 N 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 H -0.342973 -0.253385 0.033144 -0.398250 -0.447000 -0.553224 -0.547655 0.267745 0.250576 -0.534031 -0.391617 0.485014 -0.412126 0.336949 -0.708459 -0.701493 -0.708514 -0.405415 0.343459 0.225564 0.225711 0.232445 0.232487 0.229946 0.229884 0.288637 0.238686 0.220290 0.208999 0.219304 0.270487 0.226796 0.226785 0.205522 0.270532 0.219289 0.209010 0.204901 0.301982 0.00000 1.74132924e-02 1.06563059e+00 -1.31196450e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0443 2.7086 -0.0033 2.7089 -81.8781 -107.6523 -115.1428 5.1436 0.0819 -0.0021 19.6796 -6.0946 -13.5851 5.1436 0.0819 -0.0021 19.8071 38.9214 1.7580 -30.5213 -11.4136 0.4348 -0.1148 0.1991 0.4187 -0.0018 -11069.8249 -1072.6484 -316.8964 -79.4222 -14.0729 24.0831 0.0989 -17.6191 0.5736 -2215.5089 -2127.1603 -243.3270 -0.3641 -5.5551 34.2916 0 -842.4408611 4.029E-9 4.487E-5 14.6313308,-4.5311521,-10.1001787,3.8241578,0.0608833,-0.0015533 C01 [X(C15H20N2O2)] 0.0174133 1.0656306 -0.001312 @ 0.000126772 0.000012813 0.000088145 0.000016795 -0.000007105 0.000137362 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0.000005338 -0.000000412 0.000001991 0.000009507 0.000000155 -0.000002798 0.000004563 0.000002007 -0.000002251 -0.000007370 -0.000002595 -0.000001991 -0.000006082 0.000001056 -0.000016543 -0.000002986 -0.000001063 0.000003667 0.000007087 -0.000001487 0.000003529 0.000010436 0.000000085 0.000003142 0.000002545 0.000005625 0.000001017 -0.000001918 0.000001496 -0.000002483 -0.000010405 0.000003406 240.17269999999985 AuxInfo=1/0/N:15,16,17,5,7,6,13,11,10,18,12,9,8,19,14,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OO1N2NCCCC3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s1;s14;s14;s14;s3s12;s1s2s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292343 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:15,16,17,5,7,6,13,11,10,18,12,9,8,19,14,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OO1N2NCCCC3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s1;s14;s14;s14;s3s12;s1s2s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31414.inp" -scrdir="/scratch/" chk=000292343-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 000292343 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 14 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 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 2 2 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 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| 0.000374 0.000045 0.008358 0.002369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.3774689751 230 536 230 70 70 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 0 240.17269999999985 AuxInfo=1/0/N:15,16,17,5,7,6,13,11,10,18,12,9,8,19,14,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OO1N2NCCCC3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s1;s14;s14;s14;s3s12;s1s2s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380789 0.000000 3.552239 2.852343 0.000000 2.237339 2.369414 1.380040 0.000000 10.203273 8.638456 6.724861 8.104848 0.000000 8.801345 7.123596 5.416532 6.783686 1.568788 0.000000 10.122899 8.876785 6.570982 7.921989 1.569518 2.527071 0.000000 7.821931 6.454426 4.301540 5.679595 2.453420 1.521221 2.431325 0.000000 8.676166 7.579863 5.128468 6.456986 2.451058 2.428464 1.519948 1.421493 0.000000 6.418523 5.135759 2.899092 4.278391 3.831985 2.630673 3.760399 1.404565 2.456937 0.000000 8.322284 7.610009 4.891807 6.088932 3.837980 3.760895 2.639684 2.454801 1.411268 2.848484 0.000000 5.911157 5.164522 2.428040 3.674783 4.846546 3.900551 4.341845 2.444846 2.833891 1.425689 2.466637 0.000000 7.006630 6.518597 3.701033 4.792217 4.834649 4.326017 3.892977 2.816732 2.437118 2.460581 1.412311 1.423911 0.000000 1.523032 2.943763 4.915529 3.687683 11.396870 9.932805 11.441284 9.081924 10.032219 7.693214 9.766853 7.325955 8.479763 0.000000 2.500624 3.094400 5.351114 4.293481 11.509968 10.016700 11.669585 9.288372 10.318063 7.943054 10.166995 7.729804 8.944679 1.541924 0.000000 2.377072 4.390390 5.916159 4.567783 12.579515 11.168372 12.484924 10.197769 11.024766 8.793852 10.595609 8.230369 9.240407 1.538576 2.546974 0.000000 2.500487 3.094126 5.352425 4.294186 11.512567 10.018298 11.671728 9.290272 10.320261 7.944815 10.169362 7.731819 8.946984 1.541914 2.566092 2.547017 0.000000 4.529216 4.163713 1.318086 2.303393 6.245432 5.153610 5.808956 3.800433 4.300890 2.525708 3.795304 1.467435 2.490951 5.990805 6.494729 6.807302 6.496565 0.000000 1.405170 1.248599 2.412806 1.400609 8.886951 7.451427 8.905378 6.549711 7.503040 5.158020 7.301443 4.840367 6.071355 2.536093 3.068249 3.724602 3.067437 3.592957 0.000000 10.822303 9.197470 7.386410 8.756878 1.103756 2.214603 2.214678 3.215111 3.212695 4.538626 4.544831 5.571250 5.559630 11.983248 12.158850 13.189677 11.973391 6.946906 9.495293 0.000000 10.816884 9.192864 7.381361 8.751690 1.103762 2.214376 2.214435 3.211689 3.209274 4.534360 4.540557 5.566212 5.554595 11.977714 11.964900 13.183811 12.156598 6.941579 9.490438 1.773061 0.000000 8.764371 6.964399 5.525590 6.850145 2.228587 1.106504 3.293900 2.179679 3.186805 2.978172 4.443891 4.302714 4.882129 9.816241 9.730388 11.101932 9.962221 5.423931 7.395582 2.955959 2.367252 0.000000 8.767184 6.967957 5.527617 6.852198 2.228596 1.106525 3.290802 2.179536 3.184896 2.979390 4.442108 4.303170 4.881344 9.819803 9.965091 11.105167 9.735450 5.425025 7.398223 2.367592 2.958394 1.771081 0.000000 10.700517 9.526862 7.168261 8.493975 2.229373 3.291223 1.107113 3.188464 2.180124 4.443510 2.990918 4.898857 4.299343 12.039384 12.379011 13.045664 12.195958 6.344321 9.514306 2.367285 2.958317 4.197275 3.801126 0.000000 10.701934 9.528955 7.169769 8.495455 2.229371 3.294315 1.107095 3.190354 2.180267 4.445278 2.989711 4.899626 4.298892 12.040746 12.195491 13.046711 12.382415 6.345179 9.516235 2.955908 2.366930 3.809207 4.197274 1.771706 0.000000 5.868473 4.290280 2.572148 3.898795 4.379126 2.933192 4.621480 2.190535 3.460543 1.095252 3.943496 2.174185 3.444955 7.019168 7.185837 8.235378 7.187222 2.734372 4.521391 5.012314 5.008438 3.026123 3.028767 5.325974 5.328289 0.000000 9.183950 8.622679 5.848914 6.970995 4.370211 4.611776 2.924305 3.452449 2.183689 3.944737 1.096258 3.458158 2.178882 10.658604 11.097390 11.400920 11.099901 4.668882 8.239153 5.003300 4.999418 5.317916 5.315580 3.022390 3.019751 5.039709 0.000000 6.967962 6.855581 4.006946 4.853295 5.870775 5.422782 4.806044 3.914407 3.433031 3.452488 2.177751 2.182380 1.097701 8.481111 9.038925 9.070093 9.041339 2.691869 6.220605 6.577366 6.572090 5.963620 5.962762 5.106659 5.105665 4.345098 2.507735 0.000000 3.457908 4.027646 6.430774 5.369892 12.506215 10.993869 12.718811 10.324125 11.385223 8.991385 11.261133 8.818643 10.044154 2.175094 1.105414 2.803017 2.843426 7.589070 4.110317 13.133137 12.945897 10.676900 10.900700 13.430239 13.254094 8.196081 12.197732 10.138040 0.000000 2.710744 3.573461 5.376106 4.311815 11.548428 10.104656 11.621323 9.302878 10.252102 7.965140 10.022545 7.650641 8.784374 2.188222 1.104584 2.777710 3.520639 6.401475 3.328820 12.276337 11.952254 9.783309 10.173353 12.372645 12.058220 7.295709 10.907607 8.812128 1.789724 0.000000 2.808437 2.454087 4.970652 4.137375 10.759052 9.238389 11.036120 8.632667 9.749159 7.335851 9.736076 7.304104 8.598000 2.193430 1.101249 3.508188 2.800191 6.199655 2.841843 11.387842 11.179894 8.895830 9.153506 11.774057 11.579818 6.492182 10.716964 8.822575 1.793176 1.795754 0.000000 2.602583 4.744775 5.947150 4.592908 12.624072 11.255711 12.449373 10.219982 10.972694 8.822629 10.467144 8.165554 9.095359 2.186385 3.506871 1.103631 2.774963 6.727758 3.947493 13.187776 13.301795 11.297329 11.158928 12.926994 13.050146 8.339457 11.226591 8.854372 3.821498 3.780703 4.353226 0.000000 2.602721 4.744914 5.946363 4.592491 12.622442 11.254740 12.448001 10.218805 10.971284 8.821552 10.465579 8.164262 9.093820 2.186412 2.774909 1.103630 3.506917 6.726564 3.947964 13.305760 13.179890 11.155365 11.299608 13.047959 12.926684 8.338648 11.224900 8.852700 3.132313 2.547683 3.784462 1.791843 0.000000 3.370035 5.118315 6.921200 5.598712 13.522467 12.079598 13.490245 11.170705 12.046184 9.770925 11.659858 9.272427 10.315602 2.177590 2.820496 1.104592 2.820518 7.865923 4.635571 14.116285 14.110359 11.973689 11.977281 14.061841 14.062868 9.154265 12.481864 10.166873 2.624749 3.159201 3.831206 1.793119 1.793109 0.000000 2.807954 2.453409 4.971575 4.137613 10.761436 9.239736 11.037936 8.634273 9.751017 7.337306 9.738045 7.305739 8.599883 2.193355 2.800358 3.508169 1.101252 6.201067 2.840523 11.187873 11.385777 9.150139 8.900887 11.579674 11.777352 6.493300 10.719050 8.824519 3.182157 3.804467 2.583222 3.784336 4.353186 3.831332 0.000000 2.710789 3.573520 5.378829 4.313457 11.553393 10.107911 11.625534 9.306656 10.256408 7.968671 10.027144 7.654618 8.788862 2.188215 3.520654 2.777535 1.104581 6.405128 3.327987 11.963569 12.276703 10.172126 9.789320 12.060748 12.377837 7.298579 10.912454 8.816799 3.853472 4.354813 3.804529 2.547509 3.780616 3.158848 1.795768 0.000000 3.457819 4.027126 6.431789 5.370422 12.508457 10.995115 12.720673 10.325697 11.387139 8.992812 11.263265 8.820373 10.046229 2.175072 2.843129 2.803328 1.105405 7.590640 4.109547 12.954082 13.130431 10.897134 10.681955 13.254380 13.433322 8.197104 12.200047 10.140278 2.674221 3.853374 3.181371 3.132806 3.821724 2.625072 1.793197 1.789739 0.000000 4.586891 4.777400 2.128066 2.556829 7.037004 6.081094 6.399956 4.645428 4.882181 3.496225 4.076666 2.201021 2.666147 6.105777 6.733006 6.684161 6.734954 1.110118 3.955945 7.744513 7.738940 6.401338 6.401963 6.854667 6.854993 3.829795 4.754968 2.392121 7.820832 6.545775 6.613172 6.505299 6.503942 7.778368 6.614631 6.549618 7.822590 0.000000 2.292920 3.244408 2.120490 1.030485 8.709093 7.482050 8.360200 6.256954 6.855472 4.889562 6.282873 4.021582 4.904925 3.814464 4.582231 4.351531 4.583087 2.555279 2.082594 9.380087 9.374626 7.610082 7.611703 8.881536 8.882634 4.689217 7.053704 4.731654 5.631310 4.470408 4.659292 4.242173 4.241583 5.441551 4.659639 4.472275 5.632079 2.339788 0.000000 C15H20N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:15,16,17,5,7,6,13,11,10,18,12,9,8,19,14,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OO1N2NCCCC3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s1;s14;s14;s14;s3s12;s1s2s4;s5;s5;s6;s6;s7;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1964430 0.1089492 0.1023807 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= 11935 NPrTT= 60490 LenC2= 9432 LenP2D= 29638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.67D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.005612490733 -841.898346657852 0.107265832881 -842.272629495731 -0.374282837879 -842.170915701952 0.101713793778 -842.392501131453 -0.221585429501 -842.439303479590 -0.046802348137 -842.440346593402 -0.001043113813 -842.440828306761 -0.000481713359 -842.440865446312 -0.000037139551 -842.440867300100 -0.000001853788 -842.440861711358 0.000005588742 -842.440861667708 0.000000043650 -842.440862021194 -0.000000353486 -842.440862150392 -0.000000129197 -842.440862171914 -0.000000021522 -842.440862172514 -0.000000000600 -842.440862172701 -0.000000000187 -842.440862172705 -0.000000000004 -842.440862172682 0.000000000023 -842.440862173 19 8.382646356174e+02 -4.595646822874e+03 1.598563856109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037555. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 8.10D+02 2.44D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.65D+02 4.31D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.49D-01 7.38D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.82D-04 2.43D-03. 68 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.80D-08 1.89D-05. 10 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.92D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.05D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 548 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.388 5.557 181.788 0.023 0.021 109.073 556.578 37.128 364.002 0.068 0.063 169.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2284.300S 2018-04-10T03:55:52.000+02:00 -18.79158 -18.74293 -14.06225 -14.04028 -10.04276 -9.97333 -9.94021 -9.91502 -9.90675 -9.90556 -9.90473 -9.90269 -9.89799 -9.89616 -9.89491 -9.89472 -9.88907 -9.88277 -9.88275 -1.00226 -0.93253 -0.91962 -0.79438 -0.77865 -0.73694 -0.72304 -0.68267 -0.65741 -0.62722 -0.62536 -0.62301 -0.59357 -0.56091 -0.54519 -0.52566 -0.51858 -0.49504 -0.47328 -0.45003 -0.44141 -0.41847 -0.41601 -0.40534 -0.40118 -0.39572 -0.39355 -0.38411 -0.36991 -0.36061 -0.35845 -0.35551 -0.35399 -0.34385 -0.33594 -0.32217 -0.31829 -0.30809 -0.30551 -0.30473 -0.30427 -0.30208 -0.29172 -0.28685 -0.28604 -0.24457 -0.23834 -0.23355 -0.21912 -0.21490 -0.18613 -0.07582 -0.03296 -0.00329 0.01506 0.04489 0.06082 0.08576 0.08670 0.09183 0.09776 0.10434 0.10997 0.11415 0.12163 0.12408 0.12668 0.13509 0.13594 0.14071 0.14353 0.15478 0.16108 0.16160 0.16471 0.17261 0.17504 0.18315 0.18932 0.20373 0.20438 0.20499 0.20746 0.22313 0.22946 0.24228 0.24349 0.25214 0.25673 0.25710 0.26544 0.26818 0.27369 0.27788 0.28171 0.28302 0.29086 0.29118 0.29451 0.30882 0.31426 0.31572 0.32436 0.32904 0.34585 0.34790 0.35122 0.35956 0.37206 0.37264 0.37484 0.37655 0.38014 0.38897 0.38947 0.39463 0.39738 0.41676 0.42361 0.42877 0.43614 0.43658 0.44914 0.44993 0.45791 0.47714 0.48507 0.48746 0.49811 0.49944 0.52513 0.53187 0.53273 0.55920 0.57620 0.58102 0.58795 0.60524 0.61450 0.62610 0.64319 0.67372 0.68565 0.69500 0.72899 0.76109 0.76290 0.77427 0.79360 0.82537 0.83947 0.86975 0.87114 0.90604 0.91311 0.92973 0.94906 0.95029 0.96114 0.96971 0.97265 0.97740 1.00248 1.02559 1.02842 1.04534 1.05108 1.06696 1.06765 1.08281 1.11379 1.12691 1.13168 1.13564 1.14985 1.17269 1.17292 1.18637 1.19812 1.21048 1.23433 1.24940 1.25975 1.27766 1.30695 1.36369 1.39438 1.44460 1.50796 1.54086 1.67162 1.77717 22.30310 22.36558 22.48642 22.52447 22.55980 22.59131 22.62688 22.62695 22.63088 22.64452 22.64499 22.69280 22.70227 22.74407 22.80880 31.43280 31.53569 41.53747 41.55546 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 N 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 H -0.342973 -0.253384 0.033144 -0.398251 -0.447001 -0.553225 -0.547655 0.267744 0.250575 -0.534034 -0.391617 0.485015 -0.412127 0.336949 -0.708452 -0.701490 -0.708524 -0.405413 0.343459 0.225564 0.225711 0.232446 0.232487 0.229947 0.229884 0.288638 0.238686 0.220290 0.208998 0.219302 0.270485 0.226795 0.226784 0.205522 0.270534 0.219292 0.209012 0.204900 0.301982 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 O O N N C C C C C C C C C C C C C C C -0.342973 -0.253384 0.033144 -0.096269 0.004274 -0.088292 -0.087824 0.267744 0.250575 -0.245396 -0.152931 0.485015 -0.191837 0.336949 -0.009666 -0.042389 -0.009686 -0.200513 0.343459 0.00000 -1.55292339e-02 1.06565446e+00 6.45724329e-04 3.51388466e+02 5.55682253e+00 1.81788191e+02 2.26019499e-02 2.12672236e-02 1.09073451e+02 -130.5760 -4.7345 -1.7527 -0.0007 0.0002 0.0007 10.4732 27.3185 30.8567 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 -130.5760 27.2911 30.8512 36.2750 59.6268 106.0401 115.9028 121.8337 174.0853 177.4732 190.0502 203.3455 224.0405 236.9796 242.3523 255.6781 300.4067 327.3812 340.9548 354.8648 362.6045 406.4518 430.6623 433.2409 449.1917 492.3231 560.2740 560.4557 599.2628 635.4482 681.9490 690.9716 703.3990 709.6524 740.6030 748.1400 782.2083 801.0098 824.3886 829.7101 896.0801 909.1283 914.2303 918.6815 929.6751 936.9394 944.2166 951.6985 961.1254 987.7430 1026.5629 1031.3202 1031.8954 1040.5819 1099.3113 1105.4615 1133.0849 1142.7049 1160.4544 1196.7545 1199.4705 1201.4822 1216.5701 1237.7550 1252.9801 1257.3369 1273.9253 1280.5224 1291.6643 1307.2861 1339.4367 1371.7731 1373.3208 1388.2130 1396.4275 1436.5434 1444.2832 1455.0827 1461.8587 1466.0923 1466.4252 1469.6698 1479.7352 1483.7507 1486.4646 1501.5081 1505.4751 1570.2111 1594.0989 1621.7245 1676.7447 2964.2198 2981.4328 2988.6882 2988.8072 2989.6952 2994.7664 3021.1230 3023.1716 3032.7581 3079.0261 3080.8961 3084.1620 3096.2894 3097.8277 3111.5957 3111.8899 3115.4422 3137.8490 3147.4180 3405.8656 1.5926 4.5761 3.2125 4.7509 4.3170 4.4007 4.8423 4.2369 1.4533 1.5878 4.4842 3.5132 4.9176 1.0453 1.0619 3.9443 3.1921 2.5541 4.7805 3.8425 3.9325 2.7283 2.8208 2.8515 3.3279 4.1013 3.0995 4.7854 6.4640 1.1850 6.0835 11.4208 7.4920 2.2979 1.2132 5.2369 4.9834 4.7434 1.3541 3.6747 1.4496 3.1328 1.5954 1.6531 1.4357 1.4260 3.5062 1.2056 1.4773 4.8509 1.4177 3.4513 1.4408 1.7712 7.7020 3.0321 2.4374 1.1985 1.7261 1.4955 1.2011 1.9697 1.4491 1.0684 1.7387 3.0404 3.0675 1.3489 2.3143 1.5250 1.7779 1.2307 1.2314 4.2002 1.2176 4.3069 1.0475 1.1625 1.0864 1.0574 1.0566 1.0635 1.0510 1.8873 1.1590 1.1535 1.9104 7.4477 6.0511 7.0770 9.9188 1.0868 1.0597 1.0360 1.0598 1.0353 1.0363 1.0622 1.1024 1.1023 1.1047 1.0995 1.0992 1.0991 1.1005 1.0872 1.1004 1.0996 1.0963 1.0927 1.0751 0.0160 0.0020 0.0018 0.0037 0.0090 0.0292 0.0383 0.0371 0.0259 0.0295 0.0954 0.0856 0.1454 0.0346 0.0367 0.1519 0.1697 0.1613 0.3274 0.2851 0.3046 0.2656 0.3082 0.3153 0.3956 0.5857 0.5733 0.8856 1.3677 0.2819 1.6669 3.2127 2.1840 0.6818 0.3921 1.7270 1.7965 1.7932 0.5422 1.4905 0.6858 1.5256 0.7856 0.8220 0.7311 0.7376 1.8417 0.6434 0.8041 2.7885 0.8802 2.1628 0.9039 1.1300 5.4840 2.1831 1.8437 0.9220 1.3695 1.2619 1.0181 1.6752 1.2637 0.9644 1.6083 2.8319 2.9331 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