Gaussian 09 GINC-KIMIK2030 CBGUSER 000250341 EM64L-G09RevD.01 10-Feb-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 302.2188999999998 0 1 AuxInfo=1/0/N:22,23,24,19,21,16,18,10,9,17,20,12,11,7,6,5,8,13,14,15,4,1,2,3/E:(1,2)(12,13)(18,19)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s5;s6;s7s9;s7;s7;s1s12;s2s11;s3s13s14;s5;s6;s8;s16;s4s17;s18s19;s1;s2;s3;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s24;s24;s24;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30700.inp" -scrdir="/scratch/" chk=000250341.chk nprocshared=4 mem=7GB #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 000250341 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 13 22 14 23 15 24 8 20 6 8 16 9 17 10 11 12 18 10 25 26 14 27 13 28 15 15 19 29 20 30 21 31 21 32 33 34 38 39 40 41 42 43 35 36 37 1.3814 1.4543 1.3674 1.452 1.3926 1.4588 1.393 1.3291 1.4386 1.4246 1.429 1.4738 1.3779 1.4744 1.3968 1.405 1.4341 1.3384 1.0949 1.0948 1.4106 1.088 1.3988 1.0876 1.4142 1.411 1.3727 1.09 1.4313 1.0874 1.3709 1.0913 1.4266 1.0891 1.0979 1.0899 1.0953 1.0938 1.0962 1.0929 1.096 1.096 1.094 1.0926 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 8 6 6 8 5 5 9 10 10 11 4 4 5 6 6 10 7 7 9 7 7 14 7 7 13 1 1 12 2 2 11 3 3 13 5 5 19 6 6 20 8 8 21 16 16 21 4 4 17 18 18 19 1 1 1 38 38 39 2 2 2 41 41 42 3 3 3 35 35 36 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 20 8 16 16 9 17 17 11 12 12 5 18 18 10 25 25 9 26 26 14 27 27 13 28 28 12 15 15 11 15 15 13 14 14 19 29 29 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 38 39 40 39 40 40 41 42 43 42 43 43 35 36 37 36 37 37 116.18 118.816 112.4271 118.1916 117.7935 123.5685 118.6359 119.9463 119.1717 120.8722 120.7543 118.8825 120.3492 122.1606 117.9587 119.8807 123.0713 114.7601 122.1648 123.3183 114.9903 121.6906 119.9473 121.428 118.6236 119.4884 121.3627 119.1477 114.6554 123.9065 121.2592 112.0187 127.4641 120.5169 121.3403 120.2686 118.3478 120.4842 118.8295 120.6853 119.2913 121.4403 119.2662 119.7651 118.1161 122.1187 120.6409 120.768 118.591 123.3895 117.0237 119.5867 120.5907 120.7642 118.6451 102.0605 108.3834 111.6176 111.4571 111.8022 111.1481 109.4277 110.6819 101.6881 110.8517 111.9213 111.9153 102.2634 109.9565 109.9871 111.7279 111.6287 110.9523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 23 23 14 14 14 24 24 15 15 15 20 20 8 8 8 8 16 16 6 6 16 16 6 6 8 8 5 5 17 17 5 5 9 9 11 11 12 12 10 10 12 12 10 10 11 11 4 4 5 5 6 6 25 25 7 7 27 27 7 7 28 28 1 1 12 12 2 2 11 11 5 5 29 29 6 6 30 30 8 8 31 31 16 16 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 22 22 22 14 14 23 23 23 15 15 24 24 24 8 8 20 20 6 6 6 6 8 8 8 8 16 16 16 16 9 9 9 9 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 15 38 39 40 11 15 41 42 43 13 14 35 36 37 5 18 17 33 9 17 9 17 4 18 4 18 19 29 19 29 10 25 10 25 20 30 20 30 9 26 9 26 14 27 14 27 13 28 13 28 21 31 21 31 7 26 7 26 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 21 32 21 32 4 33 4 33 19 34 19 34 18 34 18 34 -132.9134 51.9051 -169.5753 72.7026 -50.0249 175.4669 -4.332 72.5969 -49.8547 -168.8992 74.7215 -107.7133 -178.6312 62.5543 -59.9176 0.155 -179.7564 -0.2075 179.8704 178.4008 -0.4675 -2.1313 179.0005 0.1787 -179.9116 -179.3163 0.5935 -179.9699 -0.334 -0.5061 179.1297 121.6257 -59.0753 -59.5257 119.7733 0.4279 179.8845 -178.4296 1.0271 44.4425 -135.8613 -136.9092 42.7869 -179.3364 1.0481 2.0352 -177.5803 179.5665 -0.0382 -1.7796 178.6156 179.62 -0.3062 -0.2935 179.7803 179.29 -0.3864 0.042 -179.6344 -179.5535 0.2613 0.0728 179.8875 -176.1004 -0.7783 3.5132 178.8352 -4.5111 177.8782 -179.3874 3.0019 -0.583 177.0542 179.6334 -2.7294 0.1143 179.9953 -179.5147 0.3662 -0.0876 179.8326 -179.5562 0.364 -0.1071 179.999 179.816 -0.0779 0.2001 -179.9038 -179.6834 0.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13249 LenP2D= 41264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.71D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00242 0.00445 0.00604 0.00876 0.00931 0.01359 0.01677 0.01679 0.01712 0.01740 0.01782 0.01813 0.01907 0.01915 0.01948 0.01970 0.01987 0.02017 0.02034 0.02046 0.02055 0.02073 0.02078 0.02095 0.02158 0.02170 0.02195 0.02225 0.02272 0.02770 0.02887 0.02955 0.03677 0.10025 0.10103 0.10237 0.10611 0.10643 0.10655 0.14396 0.15254 0.15432 0.15739 0.15948 0.15983 0.15996 0.16000 0.16001 0.16004 0.16024 0.16027 0.16075 0.16083 0.16101 0.16149 0.16455 0.16800 0.17022 0.21049 0.21820 0.22108 0.22229 0.22573 0.22999 0.23051 0.23651 0.24249 0.24359 0.24616 0.24719 0.24892 0.25212 0.25647 0.25893 0.28307 0.29620 0.32946 0.33536 0.33912 0.34030 0.34190 0.34221 0.34225 0.34284 0.34317 0.34341 0.34394 0.34488 0.34623 0.34658 0.34757 0.34833 0.34904 0.34919 0.35104 0.35141 0.35179 0.36095 0.37230 0.37391 0.37865 0.38771 0.38864 0.39350 0.40465 0.40951 0.41536 0.41709 0.43132 0.43268 0.44962 0.45852 0.46022 0.46858 0.48423 0.48584 0.49245 0.49665 0.51210 0.54472 0.57064 0.59070 RFO step: Lambda=-5.53333488D-08. 1 2 0.00071702 0.00000029 0.00000013 0.00000002 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 R42 R43 R44 R45 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 2.67165 2.80081 2.65672 2.79782 2.67162 2.80869 2.62881 2.54952 2.75010 2.74623 2.70980 2.77946 2.66585 2.77774 2.68875 2.68884 2.70672 2.59192 2.07122 2.07725 2.66168 2.06675 2.65888 2.06975 2.69082 2.69793 2.64126 2.06819 2.68874 2.06773 2.63699 2.06791 2.70227 2.07045 2.07273 2.07008 2.07960 2.09088 2.08703 2.08285 2.09230 2.07964 2.07980 2.08837 2.08718 2.00917 2.04391 1.98460 2.03807 2.06177 2.16282 2.05855 2.11513 2.03888 2.12902 2.15248 2.06598 2.06461 2.15149 2.04205 2.08964 2.19041 2.03124 2.06154 2.21386 1.99973 2.06946 2.11448 2.12548 2.04305 2.11135 2.11011 2.06173 2.05975 2.11744 2.10375 2.03964 2.14198 2.09799 2.11995 2.09086 2.07237 2.11453 2.09556 2.07302 2.10773 2.10607 2.06894 2.10715 2.04364 2.13239 2.10426 2.09068 2.08823 2.16833 2.02436 2.09043 2.09209 2.09995 2.09113 1.83740 1.91915 1.93753 1.91826 1.93059 1.91950 1.93657 1.91962 1.83136 1.92402 1.93392 1.91646 1.84052 1.91640 1.92672 1.92310 1.93019 1.92531 -2.10870 1.10464 -3.11106 1.10669 -1.02141 2.26819 -0.96419 1.03372 -1.09976 3.12323 1.19536 -1.94178 -3.11457 1.09712 -1.02929 -0.00567 3.13990 -0.00735 -3.13578 3.11815 -0.00418 -0.03440 3.12645 0.01140 -3.13427 -3.11989 0.01762 3.13589 -0.01877 -0.01665 3.11188 2.85651 -0.28394 -0.30534 2.83739 -0.00774 3.10133 -3.12992 -0.02084 -0.01113 -3.13484 3.11419 -0.00951 -3.12591 -0.00531 0.03194 -3.13065 3.13293 -0.01015 -0.02410 3.11600 3.13062 -0.00784 -0.00715 3.13758 3.11778 -0.04233 -0.02497 3.09810 3.06018 0.00695 -0.06137 -3.11460 -3.09317 -0.02274 0.04987 3.12031 -0.00783 3.12936 -3.07588 0.06130 0.03599 -3.10127 3.08386 -0.05340 0.00499 -3.14084 -3.12370 0.01365 0.01448 -3.14074 -3.09528 0.03268 -0.00489 3.14151 3.13341 -0.00338 0.00612 -3.14025 -3.13124 0.00557 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00003 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 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00002 -0.00010 0.00011 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00006 -0.00002 0.00000 0.00006 -0.00005 -0.00001 0.00002 0.00006 -0.00013 0.00010 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00067 0.00062 -0.00055 -0.00054 -0.00059 -0.00031 -0.00015 -0.00090 -0.00094 -0.00107 0.00012 -0.00007 0.00000 0.00003 -0.00005 0.00010 0.00008 0.00002 0.00009 0.00005 0.00009 0.00003 0.00007 -0.00016 -0.00014 -0.00013 -0.00012 0.00014 0.00020 0.00012 0.00018 0.00042 0.00039 0.00037 0.00035 0.00001 0.00008 0.00006 0.00013 -0.00019 -0.00033 0.00001 -0.00013 0.00032 0.00045 0.00013 0.00025 -0.00022 -0.00017 -0.00004 0.00001 0.00004 0.00002 0.00003 0.00001 -0.00009 0.00005 -0.00006 0.00008 0.00004 -0.00012 -0.00008 -0.00024 -0.00011 -0.00006 -0.00015 -0.00011 -0.00006 0.00013 -0.00012 0.00007 0.00004 -0.00014 0.00021 0.00002 -0.00003 -0.00002 -0.00009 -0.00008 -0.00008 -0.00015 -0.00015 -0.00022 0.00006 0.00005 0.00008 0.00007 -0.00006 -0.00005 -0.00007 -0.00006 0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00007 0.00000 0.00004 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00007 0.00000 -0.00007 -0.00001 0.00008 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00014 0.00015 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00005 0.00001 -0.00004 0.00002 0.00007 0.00005 -0.00012 -0.00007 -0.00001 0.00008 0.00001 0.00000 -0.00001 -0.00008 0.00001 0.00007 0.00013 -0.00020 0.00008 -0.00009 0.00012 -0.00003 -0.00015 0.00018 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00005 -0.00006 -0.00001 -0.00006 0.00007 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00003 -0.00008 -0.00001 0.00004 0.00003 -0.00002 -0.00004 0.00000 0.00006 -0.00010 0.00010 -0.00004 0.00002 -0.00004 0.00001 0.00000 0.00005 0.00070 0.00068 -0.00063 -0.00063 -0.00064 -0.00044 -0.00034 0.00065 0.00062 0.00053 0.00012 0.00011 -0.00003 -0.00003 -0.00007 0.00012 0.00005 0.00010 -0.00006 0.00009 0.00007 0.00009 0.00006 -0.00021 -0.00014 -0.00020 -0.00013 0.00016 0.00025 0.00015 0.00024 0.00112 0.00109 0.00114 0.00112 0.00013 0.00030 0.00011 0.00028 -0.00052 -0.00065 -0.00032 -0.00044 0.00028 0.00029 0.00007 0.00009 -0.00021 -0.00015 -0.00001 0.00004 0.00008 0.00007 0.00002 0.00000 -0.00005 0.00008 -0.00002 0.00011 0.00004 -0.00007 0.00002 -0.00008 -0.00005 -0.00005 -0.00011 -0.00010 0.00006 0.00007 0.00004 0.00005 -0.00008 -0.00009 0.00002 0.00001 -0.00005 -0.00003 -0.00014 -0.00012 -0.00023 -0.00006 -0.00040 -0.00023 0.00008 0.00007 0.00009 0.00008 -0.00006 -0.00005 -0.00008 -0.00007 2.67170 2.80086 2.65671 2.79784 2.67159 2.80875 2.62884 2.54951 2.75010 2.74622 2.70981 2.77953 2.66585 2.77779 2.68871 2.68886 2.70671 2.59193 2.07121 2.07723 2.66174 2.06675 2.65882 2.06974 2.69090 2.69788 2.64127 2.06818 2.68874 2.06771 2.63698 2.06791 2.70228 2.07046 2.07273 2.07007 2.07959 2.09089 2.08703 2.08286 2.09226 2.07966 2.07980 2.08838 2.08718 2.00903 2.04406 1.98457 2.03804 2.06178 2.16281 2.05854 2.11510 2.03886 2.12905 2.15245 2.06597 2.06466 2.15151 2.04201 2.08966 2.19048 2.03129 2.06142 2.21379 1.99972 2.06954 2.11448 2.12548 2.04304 2.11127 2.11012 2.06179 2.05987 2.11724 2.10382 2.03955 2.14210 2.09796 2.11979 2.09104 2.07234 2.11452 2.09557 2.07302 2.10773 2.10612 2.06889 2.10714 2.04358 2.13246 2.10428 2.09069 2.08821 2.16834 2.02435 2.09042 2.09209 2.09998 2.09110 1.83738 1.91918 1.93745 1.91825 1.93064 1.91953 1.93655 1.91957 1.83135 1.92408 1.93383 1.91656 1.84048 1.91642 1.92667 1.92311 1.93020 1.92535 -2.10800 1.10532 -3.11169 1.10606 -1.02205 2.26774 -0.96453 1.03438 -1.09914 3.12376 1.19547 -1.94167 -3.11460 1.09709 -1.02937 -0.00555 3.13995 -0.00725 -3.13585 3.11825 -0.00411 -0.03431 3.12651 0.01120 -3.13441 -3.12009 0.01749 3.13604 -0.01853 -0.01650 3.11212 2.85762 -0.28285 -0.30421 2.83851 -0.00762 3.10164 -3.12981 -0.02056 -0.01165 -3.13549 3.11388 -0.00996 -3.12563 -0.00502 0.03201 -3.13056 3.13273 -0.01030 -0.02411 3.11605 3.13070 -0.00777 -0.00713 3.13759 3.11774 -0.04225 -0.02500 3.09820 3.06022 0.00689 -0.06134 -3.11468 -3.09323 -0.02278 0.04976 3.12021 -0.00777 3.12943 -3.07584 0.06135 0.03590 -3.10136 3.08388 -0.05339 0.00494 -3.14088 -3.12384 0.01353 0.01425 -3.14081 -3.09568 0.03245 -0.00481 3.14158 3.13350 -0.00330 0.00606 -3.14030 -3.13132 0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.003049 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.729389e-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 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 13 22 14 23 15 24 8 20 6 8 16 9 17 10 11 12 18 10 25 26 14 27 13 28 15 15 19 29 20 30 21 31 21 32 33 34 38 39 40 41 42 43 35 36 37 1.4138 1.4821 1.4059 1.4805 1.4138 1.4863 1.3911 1.3491 1.4553 1.4532 1.434 1.4708 1.4107 1.4699 1.4228 1.4229 1.4323 1.3716 1.096 1.0992 1.4085 1.0937 1.407 1.0953 1.4239 1.4277 1.3977 1.0944 1.4228 1.0942 1.3954 1.0943 1.43 1.0956 1.0968 1.0954 1.1005 1.1064 1.1044 1.1022 1.1072 1.1005 1.1006 1.1051 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 8 6 6 8 5 5 9 10 10 11 4 4 5 6 6 10 7 7 9 7 7 14 7 7 13 1 1 12 2 2 11 3 3 13 5 5 19 6 6 20 8 8 21 16 16 21 4 4 17 18 18 19 1 1 1 38 38 39 2 2 2 41 41 42 3 3 3 35 35 36 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 20 8 16 16 9 17 17 11 12 12 5 18 18 10 25 25 9 26 26 14 27 27 13 28 28 12 15 15 11 15 15 13 14 14 19 29 29 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 38 39 40 39 40 40 41 42 43 42 43 43 35 36 37 36 37 37 115.1168 117.1075 113.7092 116.7728 118.1309 123.9202 117.9461 121.1877 116.8191 121.9836 123.3283 118.372 118.2934 123.2715 117.0007 119.7274 125.5013 116.3814 118.1173 126.8451 114.576 118.5713 121.1505 121.7811 117.058 120.9715 120.9002 118.1282 118.0147 121.3204 120.5357 116.8628 122.7262 120.2059 121.4642 119.7973 118.738 121.1538 120.0666 118.7754 120.7638 120.6689 118.5418 120.7308 117.0918 122.1772 120.5655 119.7873 119.6468 124.2359 115.987 119.7729 119.8682 120.3182 119.8131 105.2753 109.9595 111.0121 109.908 110.6149 109.979 110.9571 109.9859 104.929 110.238 110.8055 109.8051 105.4542 109.8018 110.3927 110.1853 110.592 110.3119 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 13 13 13 23 23 14 14 14 24 24 15 15 15 20 20 8 8 8 8 16 16 6 6 16 16 6 6 8 8 5 5 17 17 5 5 9 9 11 11 12 12 10 10 12 12 10 10 11 11 4 4 5 5 6 6 25 25 7 7 27 27 7 7 28 28 1 1 12 12 2 2 11 11 5 5 29 29 6 6 30 30 8 8 31 31 16 16 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 22 22 22 14 14 23 23 23 15 15 24 24 24 8 8 20 20 6 6 6 6 8 8 8 8 16 16 16 16 9 9 9 9 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 15 38 39 40 11 15 41 42 43 13 14 35 36 37 5 18 17 33 9 17 9 17 4 18 4 18 19 29 19 29 10 25 10 25 20 30 20 30 9 26 9 26 14 27 14 27 13 28 13 28 21 31 21 31 7 26 7 26 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 21 32 21 32 4 33 4 33 19 34 19 34 18 34 18 -120.8195 63.291 -178.2503 63.4085 -58.5227 129.9575 -55.2439 59.2279 -63.0116 178.9479 68.4889 -111.2558 -178.4515 62.8603 -58.9742 -0.325 179.9029 -0.4211 -179.6672 178.6571 -0.2397 -1.9709 179.1323 0.6534 -179.5805 -178.7567 1.0094 179.6732 -1.0756 -0.9537 178.2974 163.6659 -16.2685 -17.4948 162.5707 -0.4437 177.6934 -179.331 -1.1939 -0.6378 -179.613 178.4301 -0.5451 -179.1013 -0.3043 1.8301 -179.3729 179.5039 -0.5817 -1.3806 178.5339 179.3711 -0.4493 -0.4095 179.7702 178.6357 -2.4254 -1.4309 177.508 175.3356 0.3985 -3.5161 -178.4532 -177.2258 -1.3026 2.8574 178.7806 -0.4485 179.2989 -176.2352 3.5122 2.0619 -177.6899 176.6922 -3.0595 0.2858 -179.9571 -178.9748 0.7823 0.8294 -179.9513 -177.3466 1.8727 -0.2801 179.9954 179.5309 -0.1936 0.3507 -179.9234 -179.4067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:22,23,24,19,21,16,18,10,9,17,20,12,11,7,6,5,8,13,14,15,4,1,2,3/E:(1,2)(12,13)(18,19)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s5;s6;s7s9;s7;s7;s1s12;s2s11;s3s13s14;s5;s6;s8;s16;s4s17;s18s19;s1;s2;s3;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s24;s24;s24;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.946343 0.000000 2.910945 2.947108 0.000000 9.759860 9.368979 10.798373 0.000000 8.374246 7.101652 8.880122 2.466271 0.000000 7.167164 6.598856 7.978148 2.838385 1.438582 0.000000 3.639638 3.606577 4.216984 6.621618 4.864582 3.847638 0.000000 9.579061 8.525319 10.259203 1.393024 1.424558 2.451539 6.170684 0.000000 5.915522 5.193617 6.523445 4.311943 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3.760586 0.000000 10.817562 9.293235 11.279839 2.422849 2.474149 3.771654 7.305106 1.434058 4.995107 6.003454 7.571375 8.482011 9.717023 8.946982 9.947065 2.823888 4.209006 0.000000 9.922349 7.453220 9.807261 4.201251 2.432388 3.768701 6.282985 2.808903 4.338326 5.312331 6.127574 7.632999 8.661773 7.384144 8.577390 1.372678 4.860414 2.430076 0.000000 8.792268 8.977612 10.085960 1.329083 2.779411 2.424279 5.927410 2.335872 3.788089 4.492375 6.795420 6.651438 8.021858 8.153030 8.706624 4.205776 1.431322 3.632890 4.993766 0.000000 10.959725 8.824151 11.073878 3.676817 2.824712 4.261984 7.343803 2.426494 5.194430 6.203018 7.360943 8.631584 9.759519 8.670306 9.800977 2.432216 5.042666 1.370902 1.426639 4.761148 0.000000 1.454299 5.393187 2.917806 10.973173 9.521839 8.382688 4.723098 10.744033 7.121204 5.953689 5.058928 3.517537 2.407473 4.356276 3.016261 9.659753 8.681659 11.934314 10.923168 10.042640 12.005696 0.000000 5.303383 1.452037 2.657383 10.816729 8.552684 8.035431 4.848751 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13228 0.85943 0.93976 0.90156 1.08194 1.16809 1.20151 0.22889 0.36542 0.40623 1.13227 0.85939 0.94388 0.88832 1.09928 1.04405 1.31109 0.26576 0.23821 0.47316 1.13228 0.85944 0.93528 0.91937 1.03215 1.34828 1.07076 0.24853 0.46326 0.30080 1.15974 0.83030 0.88793 0.74746 1.16164 0.92895 0.83772 0.25487 -0.03615 0.23798 1.17430 0.81371 0.75133 0.47200 0.91817 0.91025 0.79973 -0.18165 -0.04777 0.18071 1.17435 0.81381 0.76049 0.39094 0.92097 0.91891 0.76841 -0.17729 -0.07706 0.16532 1.17433 0.81392 0.75789 0.39445 0.91820 0.92936 0.77216 -0.15729 -0.33711 0.20773 1.17436 0.81378 0.76233 0.40684 0.93005 0.86464 0.79266 0.06442 0.07359 0.19592 1.17434 0.81394 0.75025 0.53495 0.90871 0.88039 0.84362 0.04883 0.18629 0.18308 1.17439 0.81393 0.75718 0.52385 0.91226 0.87431 0.83222 0.05226 0.17508 0.18376 1.17428 0.81395 0.74375 0.57412 0.90914 0.93186 0.81162 0.22010 0.15221 0.24824 1.17428 0.81397 0.74269 0.57935 0.90403 0.94223 0.80869 0.16205 0.22081 0.25655 1.17438 0.81384 0.76915 0.31175 0.89245 0.84424 0.82508 -0.07974 -0.03156 0.20464 1.17438 0.81381 0.77171 0.31282 0.96156 0.78108 0.81924 -0.07629 -0.00869 0.20236 1.17424 0.81392 0.75180 0.32354 0.76817 0.92319 0.90603 -0.03701 0.12311 0.25106 1.17434 0.81395 0.75236 0.54803 0.95212 0.90019 0.78106 0.16569 0.07878 0.21207 1.17434 0.81397 0.75113 0.54798 0.92698 0.91844 0.79017 0.10641 0.08719 0.23299 1.17438 0.81398 0.75665 0.53230 0.94176 0.91068 0.76736 0.17745 0.04109 0.20108 1.17438 0.81408 0.75470 0.52717 0.91757 0.92775 0.77631 -0.03196 0.16857 0.22835 1.17441 0.81413 0.76885 0.49726 0.90087 0.92308 0.76488 0.16233 0.17139 0.21270 1.17439 0.81411 0.75580 0.52756 0.92374 0.92161 0.77553 0.04095 0.05925 0.22490 1.17432 0.81427 0.74856 0.69213 0.78781 0.99303 0.87134 0.11401 0.19152 0.15525 1.17434 0.81422 0.75350 0.67987 0.73600 0.93388 0.97474 0.06857 0.17103 0.19848 1.17435 0.81423 0.74953 0.68515 0.92580 0.98146 0.73713 0.18005 0.20624 0.08093 0.51427 0.22136 0.51490 0.23621 0.51408 0.21465 0.51423 0.21703 0.51855 0.23277 0.51656 0.23412 0.51318 0.22380 0.51885 0.24939 0.51672 0.24659 0.51841 0.24759 0.51715 0.24981 0.51834 0.25917 0.51495 0.22764 0.51680 0.25600 0.51784 0.25641 0.51140 0.22480 0.52075 0.26300 0.51281 0.23983 0.51705 0.25679 5.4560 -1.4344 0.1258 5.6428 -127.6194 -130.1670 -141.1383 5.7809 5.8032 -0.3462 5.3555 2.8079 -8.1634 5.7809 5.8032 -0.3462 269.8726 -31.2936 3.0561 -1.8822 -87.9917 -5.7011 21.3594 -7.7010 -11.8124 -30.0640 -13214.0309 -2214.6254 -443.1946 406.0998 301.5099 -134.3852 -105.8253 -46.6354 -173.7601 -2504.8989 -2405.3832 -457.0986 -44.9243 -40.7161 -37.9766 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 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:22,23,24,19,21,16,18,10,9,17,20,12,11,7,6,5,8,13,14,15,4,1,2,3/E:(1,2)(12,13)(18,19)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s5;s6;s7s9;s7;s7;s1s12;s2s11;s3s13s14;s5;s6;s8;s16;s4s17;s18s19;s1;s2;s3;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s24;s24;s24;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957745 0.000000 2.896781 2.890941 0.000000 10.010994 9.634198 10.994115 0.000000 8.706768 7.436583 9.154029 2.503047 0.000000 7.414575 6.759145 8.127309 2.905092 1.455291 0.000000 3.734508 3.718461 4.275490 6.736786 5.080205 3.910017 0.000000 9.893082 8.879787 10.530868 1.391105 1.453245 2.494811 6.372056 0.000000 6.198517 5.316505 6.684982 4.375733 2.549133 1.470828 2.541621 3.856458 0.000000 4.899959 4.942181 5.744001 5.287073 3.819811 2.527376 1.469917 5.012942 1.371584 0.000000 4.234605 2.397886 3.745367 7.450086 5.444505 4.546051 1.422825 6.850808 3.075521 2.546234 0.000000 2.418084 4.229275 3.756977 7.672915 6.289586 5.006425 1.422875 7.487944 3.785724 2.484547 2.442986 0.000000 1.413775 3.762846 2.475434 9.042690 7.528843 6.310080 2.462682 8.789164 4.995670 3.787511 2.821883 1.407021 0.000000 3.760969 1.405875 2.458255 8.855431 6.838152 5.952087 2.466099 8.253035 4.481769 3.831178 1.408500 2.826522 2.453710 0.000000 2.473706 2.486965 1.413759 9.587914 7.785951 6.728121 2.862851 9.146787 5.295459 4.331715 2.458771 2.458271 1.423919 1.427684 0.000000 9.053464 7.004133 9.069286 3.774438 1.433966 2.550137 5.343900 2.474142 3.018224 4.359261 5.344169 6.680345 7.767116 6.650909 7.777199 0.000000 7.599866 7.748171 8.750607 2.450419 2.441409 1.410706 4.496061 2.777050 2.520216 3.036040 5.425767 5.300525 6.685685 6.787408 7.344943 3.789490 0.000000 11.174511 9.746480 11.620775 2.407481 2.495566 3.808836 7.574080 1.432332 5.043444 6.286174 7.891200 8.760440 10.017473 9.266066 10.264823 2.835695 4.209189 0.000000 10.416491 8.072648 10.303121 4.228771 2.466488 3.820186 6.713099 2.839524 4.415425 5.755284 6.614424 8.058898 9.114610 7.863874 9.052194 1.397697 4.904939 2.445318 0.000000 8.954846 9.108997 10.173313 1.349149 2.796124 2.463302 5.915943 2.333712 3.822766 4.451914 6.815123 6.693669 8.087405 8.190150 8.767264 4.225535 1.422820 3.629301 5.026148 0.000000 11.411044 9.400095 11.525067 3.695933 2.866728 4.320823 7.722918 2.457954 5.269616 6.596729 7.796796 9.011288 10.164645 9.103395 10.228713 2.455840 5.079217 1.395436 1.429981 4.790307 0.000000 1.482126 5.448215 3.078643 11.027452 9.647885 8.423429 4.741937 10.856730 7.191444 5.931820 5.078858 3.516003 2.444239 4.415091 3.091710 9.897526 8.673627 12.092419 11.219196 10.014379 12.259326 0.000000 5.429777 1.480544 2.970555 10.788064 8.527972 7.918536 4.816045 9.980887 6.482530 6.080923 3.581124 5.136117 4.433615 2.462798 3.083915 7.984777 8.942149 10.783050 8.968516 10.297846 10.341679 5.528943 0.000000 3.148814 3.830768 1.486297 11.629931 9.930665 8.826707 5.029409 11.263125 7.428698 6.440511 4.638022 4.380501 3.114949 3.465886 2.428499 9.948470 9.321563 12.405234 11.211070 10.731126 12.386764 3.569003 4.105620 0.000000 6.506338 4.709614 6.506019 4.964874 2.742103 2.190274 2.777616 4.175615 1.096045 2.121207 2.762131 4.176547 5.185846 4.130284 5.186167 2.667297 3.457628 5.145804 4.008745 4.640871 5.085934 7.437870 5.862179 7.314123 0.000000 4.882349 5.858673 6.254271 5.135011 4.175964 2.761578 2.170941 5.143822 2.128773 1.099235 3.482412 2.615450 4.021214 4.637029 4.866442 4.983961 2.741014 6.508730 6.355236 4.100698 7.020239 5.933676 6.953952 6.857540 3.091558 0.000000 5.327769 2.557557 4.596325 7.089628 4.885152 4.234090 2.204473 6.325852 2.829504 2.822296 1.093678 3.451069 3.914787 2.140439 3.429348 4.566021 5.321518 7.236552 5.756262 6.634373 7.004283 6.139319 3.758067 5.486491 2.152772 3.895109 0.000000 2.603349 5.324457 4.624331 7.487453 6.438086 5.065219 2.196547 7.493916 4.078204 2.707047 3.446908 1.095265 2.152294 3.921436 3.436802 7.032846 5.074192 8.834180 8.420402 6.392757 9.240421 3.696631 6.203292 5.108096 4.704153 2.366859 4.378976 0.000000 8.372324 5.982730 8.153104 4.685772 2.196954 2.806577 4.688488 3.474112 2.698232 3.951887 4.477050 6.069419 7.035914 5.716586 6.909354 1.094440 4.195048 3.929674 2.150367 4.917953 3.439452 9.163992 6.920461 9.081620 2.016940 4.759241 3.623281 6.563124 0.000000 6.862870 7.618963 8.278603 3.409567 3.450801 2.182214 4.134420 3.868476 2.765016 2.766624 5.256554 4.692074 6.083370 6.531560 6.895010 4.714967 1.094197 5.299810 5.913111 2.170116 6.162138 7.988096 8.826936 8.748453 3.816914 2.153499 5.364992 4.310534 4.956774 0.000000 12.048104 10.809801 12.622472 2.575962 3.468445 4.656219 8.511736 2.162563 5.984288 7.170076 8.907059 9.643524 10.937751 10.293784 11.252387 3.929409 4.796142 1.094291 3.454049 3.920021 2.184286 12.983398 11.861668 13.376344 6.172896 7.281935 8.286818 9.636324 5.023542 5.852784 0.000000 10.819140 8.020820 10.430404 5.324031 3.456415 4.708820 7.154939 3.935122 5.064636 6.371179 6.851099 8.531574 9.474275 7.991014 9.258828 2.162287 5.891784 3.433310 1.095636 6.102087 2.189805 11.549988 8.802137 11.390125 4.462986 7.081171 5.906455 9.000118 2.468876 6.858816 4.359754 0.000000 9.293652 9.911374 10.755843 2.078478 3.892924 3.451808 6.556300 3.316232 4.703416 5.120989 7.577560 7.160516 8.559491 8.913926 9.363445 5.321579 2.185717 4.484525 6.084766 1.096842 5.739145 10.373164 11.114994 11.230358 5.599882 4.574805 7.502037 6.711924 6.005552 2.490491 4.568512 7.168871 0.000000 12.459671 10.253577 12.478648 4.572227 3.962077 5.416250 8.765587 3.452939 6.340266 7.672795 8.769915 10.069062 11.197075 10.042611 11.208572 3.442476 6.145046 2.165760 2.191443 5.757445 1.095437 13.280689 11.141637 13.361448 6.094945 8.110834 7.930940 10.318766 4.333117 7.233098 2.531244 2.516567 6.647170 0.000000 3.929965 4.453324 2.071748 12.701603 10.953323 9.879279 6.059985 12.304697 8.464289 7.492254 5.588122 5.396972 4.069273 4.317807 3.325559 10.909261 10.402582 13.422148 12.143108 11.815494 13.354343 4.012252 4.411942 1.100584 8.302641 7.917021 6.389876 6.103485 10.005887 9.836145 14.407797 12.265544 12.320858 14.309515 0.000000 3.829468 3.574240 2.131489 11.364952 9.642055 8.586001 4.992987 10.967771 7.205953 6.339231 4.478057 4.577797 3.525469 3.388825 2.725711 9.631284 9.117083 12.077451 10.865196 10.508802 12.036249 4.509533 4.112356 1.105120 7.018704 6.840206 5.198026 5.366931 8.773776 8.588992 13.047795 11.031500 11.033849 12.994246 1.808852 0.000000 2.481684 4.600941 2.138460 11.477072 9.970459 8.762463 4.982964 11.239664 7.432606 6.317174 4.906146 4.083765 2.849017 3.939132 2.705120 10.143067 9.095802 12.457392 11.459810 10.484102 12.560307 3.069659 5.001734 1.104489 7.479887 6.562228 5.860326 4.608699 9.351402 8.415539 13.384018 11.736799 10.886627 13.573475 1.812801 1.813449 0.000000 2.065712 6.442509 3.885113 11.760775 10.526450 9.249346 5.650657 11.684484 8.075336 6.768493 6.082341 4.331272 3.333072 5.426443 4.053791 10.858310 9.377076 12.959474 12.197805 10.682556 13.195161 1.100477 6.514067 4.044219 8.393387 6.648287 7.158877 4.316833 10.163478 8.610413 13.816223 12.568679 10.950933 14.231531 4.343752 5.020449 3.349424 0.000000 2.130842 5.705471 3.731961 10.649659 9.299319 8.118898 4.662690 10.475596 6.951774 5.721890 5.097896 3.510696 2.753101 4.620569 3.494044 9.550044 8.372284 11.685327 10.843531 9.672876 11.854705 1.106444 5.732100 4.494113 7.240927 5.673746 6.114751 3.592511 8.848177 7.737632 12.561077 11.181680 10.041148 12.861976 4.966039 5.385045 4.091342 1.806790 0.000000 2.142492 4.946093 2.390647 11.576486 10.005832 8.858877 5.043174 11.288298 7.535616 6.366817 5.070125 4.006734 2.732201 4.145613 2.832625 10.108180 9.256262 12.465282 11.391043 10.633105 12.516513 1.104410 4.803129 3.019397 7.626246 6.540901 6.073542 4.433973 9.287290 8.646870 13.404738 11.623638 11.074115 13.507757 3.267048 4.044603 2.820760 1.812899 1.810794 0.000000 4.950791 2.138730 2.259258 11.469797 9.305665 8.572156 5.142010 10.751342 7.110293 6.521152 4.084456 5.161005 4.196665 2.763072 2.842342 8.872342 9.488155 11.632320 9.919534 10.878062 11.268303 4.887115 1.102196 3.369488 6.611396 7.285456 4.498234 6.177620 7.831273 9.257960 12.697930 9.809272 11.628969 12.103999 3.500779 3.580120 4.301019 5.791265 5.214487 4.032104 0.000000 5.638365 2.130365 3.538701 10.531493 8.243738 7.707806 4.801668 9.686091 6.315829 5.968145 3.641868 5.180448 4.615691 2.777553 3.442561 7.646308 8.773420 10.441906 8.586416 10.096543 9.963129 5.594925 1.107197 4.864446 5.699491 6.831234 3.758926 6.203193 6.579568 8.722657 11.520798 8.390266 10.940384 10.739854 5.196432 5.010166 5.650170 6.632434 5.583589 4.928902 1.812459 0.000000 6.444021 2.059758 3.840089 11.349197 9.012863 8.525840 5.681452 10.461054 7.126034 6.873135 4.351023 6.116321 5.448116 3.337693 4.065091 8.342587 9.621587 11.166211 9.216944 10.944426 10.618537 6.565945 1.100496 4.766414 6.388015 7.808129 4.316711 7.199569 7.260601 9.576556 12.254510 8.942025 11.803561 11.352386 4.949579 4.611266 5.754555 7.518298 6.811743 5.790727 1.813176 1.806283 0.000000 0.5218604 0.0879749 0.0774196 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= 263 264 265 265 265 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 13086 LenP2D= 40594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.16D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1052.20190527424 -1052.29794668161 -0.096041407373 -1052.44429279404 -0.146346112429 -1052.14805256108 0.296240232955 -1052.46427941537 -0.316226854286 -1052.49430086007 -0.030021444702 -1052.49457597548 -0.000275115410 -1052.49459430244 -0.000018326958 -1052.49483205790 -0.000237755462 -1052.49482726644 0.000004791464 -1052.49483340078 -0.000006134346 -1052.49483343562 -0.000000034840 -1052.49483350254 -0.000000066918 -1052.49483351666 -0.000000014121 -1052.49483351700 -0.000000000336 -1052.49483351701 -0.000000000013 -1052.49483351708 -0.000000000071 -1052.49483352 17 1.048506473771e+03 -6.184581059360e+03 2.217970081138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.14657292e+00 -5.64332385e-01 4.94845392e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005485278 0.004121530 0.010513969 0.000343759 -0.010920942 -0.000188755 0.009284866 0.000541588 -0.005007470 -0.015876905 -0.006209641 -0.003174427 0.004163527 -0.003137683 0.001899794 0.007913629 -0.013746398 -0.004104131 -0.010630285 0.005089110 -0.001552858 -0.013709775 0.007239182 0.001395424 -0.019442188 -0.008218990 0.007104773 0.020461161 0.007191535 -0.005818645 0.002935440 0.001202975 0.003136695 0.000259478 -0.002250561 -0.002801109 -0.015009054 0.003370567 0.002875650 -0.018442940 0.006262202 -0.001181226 -0.010449735 0.000537771 -0.006417844 0.014759550 0.009652245 0.005102373 -0.010731487 0.016160316 0.002138212 -0.003086295 0.019225263 0.006377762 -0.010785542 -0.012138438 -0.005140850 0.009031536 0.007916951 0.002404752 0.001348416 -0.018156902 -0.006180933 0.006715572 0.008111710 0.003599836 -0.003030458 -0.011682264 -0.006621465 0.009841777 -0.000027330 -0.005170285 0.005678805 -0.003064241 -0.000771363 -0.004957873 0.003310442 0.001071436 -0.001358615 -0.002939160 -0.001117624 0.000180363 0.003997885 0.000230378 0.003331674 -0.001422688 -0.000803017 0.003994615 0.001832016 0.001911822 -0.001269925 0.001879237 0.000458056 0.002006429 -0.003932807 -0.001233242 -0.000802448 -0.000606740 -0.000082497 -0.003499153 -0.001929843 -0.001028313 0.006268963 -0.000042973 0.007928913 -0.002308901 -0.004405696 0.007975532 0.000908223 0.005130549 0.005003615 0.007401313 0.002669631 -0.005105001 0.001799888 0.001970826 -0.008646714 0.003327114 -0.001675026 -0.002504923 0.007322326 -0.003267868 0.004273813 0.004048961 -0.002388909 -0.001306547 0.006578915 -0.005248430 0.000556437 0.020461161 0.007023914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.51832537018 -1052.51845771002 -0.000132339837 -1052.51845728952 0.000000420506 -1052.51844232647 0.000014963048 -1052.51844176709 0.000000559375 -1052.51844278918 -0.000001022088 -1052.51844284363 -0.000000054451 -1052.51844289324 -0.000000049607 -1052.51844289390 -0.000000000660 -1052.51844289418 -0.000000000280 -1052.51844289419 -0.000000000007 -1052.51844289420 -0.000000000008 -1052.51844289 12 1.047348128427e+03 -6.119240368873e+03 2.185955693702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794314 -18.788815 -18.785245 -13.992453 -9.971942 -9.970433 -9.969761 -9.949103 -9.946338 -9.940162 -9.939611 -9.935486 -9.933336 -9.929783 -9.925520 -9.920465 -9.916443 -9.912609 -9.912214 -9.912116 -9.912033 -9.911071 -9.910806 -9.904781 -0.977205 -0.959528 -0.949017 -0.860927 -0.789690 -0.773785 -0.755225 -0.717883 -0.694597 -0.682212 -0.678199 -0.666156 -0.648332 -0.623684 -0.622647 -0.592096 -0.571574 -0.564678 -0.549513 -0.533255 -0.505286 -0.482662 -0.474996 -0.467685 -0.464258 -0.453091 -0.447137 -0.428667 -0.422988 -0.421497 -0.409205 -0.404562 -0.400928 -0.394432 -0.390294 -0.387236 -0.383441 -0.378613 -0.374218 -0.367885 -0.366362 -0.356541 -0.349231 -0.340051 -0.330502 -0.312522 -0.310540 -0.308569 -0.305857 -0.303816 -0.302772 -0.287277 -0.265147 -0.255261 -0.233061 -0.230088 -0.229153 -0.213444 -0.203180 -0.200379 -0.189214 -0.102552 -0.060876 -0.048143 -0.040024 -0.019275 0.007804 0.021059 0.045833 0.048985 0.053658 0.074800 0.083918 0.096452 0.099174 0.108822 0.115242 0.117602 0.125081 0.127642 0.134449 0.135946 0.139925 0.147496 0.149427 0.153927 0.159219 0.162799 0.165962 0.169096 0.173264 0.178791 0.179778 0.189219 0.192499 0.200336 0.205089 0.208222 0.220281 0.220953 0.224769 0.228036 0.232830 0.239678 0.245343 0.247724 0.256704 0.260163 0.262173 0.269200 0.278643 0.280936 0.283366 0.289589 0.295407 0.300364 0.304016 0.305726 0.309471 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0.27231 0.51401 0.25537 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 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.304208 -0.289268 -0.307354 -0.023791 0.248152 0.389044 0.632056 -0.065771 -0.298386 -0.339787 -0.570662 -0.606538 0.263173 0.250699 0.020016 -0.373201 -0.327832 -0.309586 -0.262161 -0.398895 -0.228019 -0.527299 -0.525246 -0.524259 0.210472 0.229228 0.250426 0.255284 0.219901 0.221480 0.261292 0.227784 0.236261 0.231511 0.228731 0.235045 0.255857 0.231321 0.223546 0.252853 0.262606 0.214897 0.230624 0.00000 2.04192628e+00 -3.80371371e-01 -5.29190149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1901 -0.9668 -1.3451 5.4480 -130.4670 -129.7523 -141.8351 9.9676 0.3919 4.0069 3.5511 4.2658 -7.8169 9.9676 0.3919 4.0069 250.1761 -28.4019 -18.3717 -6.6427 -77.2484 -28.2447 31.5466 -6.7198 -30.1883 -22.2583 -13800.8012 -2234.4635 -481.7697 446.2866 40.0966 -204.7633 -86.5084 -246.5876 -167.0588 -2666.8760 -2508.8602 -477.4801 -25.7610 -155.3425 -57.4757 0 -1052.5184429 2.959E-9 1.489E-5 2.6401718,3.1715389,-5.8117108,7.410682,0.2913706,2.9790051 C01 [X(C20H19N1O3)] 2.0419263 -0.3803714 -0.5291901 @ 0.000028433 -0.000008688 0.000026779 -0.000000415 0.000034412 -0.000019173 0.000007727 0.000025082 -0.000004576 -0.000005224 0.000017329 0.000006286 -0.000007365 0.000007924 0.000004676 -0.000034673 0.000011020 -0.000003216 0.000034639 -0.000032521 -0.000010407 0.000010927 -0.000010594 -0.000011226 0.000023336 -0.000018372 0.000000586 -0.000018609 0.000014891 0.000008079 -0.000037262 0.000008103 0.000008871 0.000017672 0.000014599 -0.000003191 -0.000058002 0.000030711 -0.000003883 0.000037569 -0.000003441 0.000013255 -0.000007973 -0.000053805 0.000000292 0.000009309 -0.000001362 -0.000007370 0.000016145 -0.000004058 0.000006748 -0.000004443 0.000000033 -0.000001758 -0.000003133 0.000004380 -0.000003774 -0.000006965 -0.000010032 0.000019528 0.000000693 0.000003850 0.000001033 0.000004379 -0.000000111 -0.000014404 -0.000029936 -0.000024519 -0.000050558 0.000001879 0.000002021 0.000021455 0.000008481 0.000000994 -0.000002120 0.000002914 -0.000004331 0.000008220 -0.000002356 0.000002017 -0.000013955 -0.000001950 -0.000003156 0.000005799 -0.000000656 0.000003031 0.000004129 -0.000004964 0.000001692 -0.000005653 0.000001216 0.000006890 0.000003707 -0.000002031 0.000002081 -0.000006733 -0.000000160 0.000001147 0.000004884 0.000001151 0.000002923 -0.000008268 0.000000789 -0.000004268 -0.000002965 0.000000942 -0.000007216 -0.000002131 0.000001795 -0.000004962 -0.000001824 -0.000004680 0.000003254 0.000004073 0.000000654 0.000003576 0.000001464 -0.000001329 0.000000032 0.000006776 0.000010117 -0.000011891 0.000006677 -0.000005141 0.000009545 0.000013696 0.000016498 -0.000008208 0.000000171 302.2188999999998 AuxInfo=1/0/N:22,23,24,19,21,16,18,10,9,17,20,12,11,7,6,5,8,13,14,15,4,1,2,3/E:(1,2)(12,13)(18,19)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s5;s6;s7s9;s7;s7;s1s12;s2s11;s3s13s14;s5;s6;s8;s16;s4s17;s18s19;s1;s2;s3;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s24;s24;s24;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250341 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:22,23,24,19,21,16,18,10,9,17,20,12,11,7,6,5,8,13,14,15,4,1,2,3/E:(1,2)(12,13)(18,19)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s5;s6;s7s9;s7;s7;s1s12;s2s11;s3s13s14;s5;s6;s8;s16;s4s17;s18s19;s1;s2;s3;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s24;s24;s24;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15360.inp" -scrdir="/scratch/" chk=000250341-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250341 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000038 0.088122 0.026432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1833.4181288169 278 652 278 85 85 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 43 43 43 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 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:22,23,24,19,21,16,18,10,9,17,20,12,11,7,6,5,8,13,14,15,4,1,2,3/E:(1,2)(12,13)(18,19)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s5;s6;s7s9;s7;s7;s1s12;s2s11;s3s13s14;s5;s6;s8;s16;s4s17;s18s19;s1;s2;s3;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s24;s24;s24;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.957744 0.000000 2.896781 2.890942 0.000000 10.010993 9.634197 10.994116 0.000000 8.706768 7.436583 9.154029 2.503046 0.000000 7.414574 6.759145 8.127308 2.905093 1.455291 0.000000 3.734507 3.718461 4.275490 6.736786 5.080205 3.910017 0.000000 9.893082 8.879787 10.530868 1.391105 1.453245 2.494812 6.372056 0.000000 6.198517 5.316505 6.684982 4.375733 2.549133 1.470828 2.541621 3.856458 0.000000 4.899958 4.942181 5.744001 5.287073 3.819811 2.527376 1.469917 5.012943 1.371584 0.000000 4.234604 2.397886 3.745367 7.450086 5.444505 4.546050 1.422826 6.850808 3.075521 2.546234 0.000000 2.418084 4.229275 3.756977 7.672914 6.289586 5.006424 1.422874 7.487944 3.785723 2.484546 2.442985 0.000000 1.413774 3.762846 2.475434 9.042691 7.528843 6.310080 2.462682 8.789165 4.995670 3.787511 2.821883 1.407022 0.000000 3.760969 1.405875 2.458256 8.855431 6.838152 5.952086 2.466099 8.253035 4.481769 3.831177 1.408499 2.826521 2.453710 0.000000 2.473705 2.486964 1.413759 9.587914 7.785951 6.728121 2.862851 9.146787 5.295460 4.331715 2.458770 2.458272 1.423919 1.427684 0.000000 9.053463 7.004132 9.069287 3.774438 1.433966 2.550136 5.343900 2.474142 3.018224 4.359261 5.344169 6.680344 7.767116 6.650909 7.777199 0.000000 7.599865 7.748171 8.750608 2.450419 2.441409 1.410707 4.496061 2.777050 2.520216 3.036040 5.425768 5.300525 6.685685 6.787408 7.344944 3.789490 0.000000 11.174511 9.746480 11.620775 2.407481 2.495566 3.808836 7.574080 1.432332 5.043443 6.286174 7.891201 8.760440 10.017473 9.266066 10.264823 2.835694 4.209189 0.000000 10.416491 8.072648 10.303121 4.228771 2.466488 3.820187 6.713099 2.839524 4.415425 5.755284 6.614425 8.058897 9.114611 7.863874 9.052194 1.397697 4.904939 2.445317 0.000000 8.954846 9.108996 10.173313 1.349150 2.796124 2.463302 5.915943 2.333712 3.822766 4.451914 6.815123 6.693669 8.087405 8.190149 8.767264 4.225535 1.422819 3.629302 5.026148 0.000000 11.411044 9.400095 11.525067 3.695933 2.866729 4.320824 7.722918 2.457954 5.269616 6.596730 7.796796 9.011288 10.164646 9.103395 10.228713 2.455841 5.079217 1.395436 1.429981 4.790307 0.000000 1.482126 5.448215 3.078643 11.027452 9.647885 8.423429 4.741937 10.856730 7.191444 5.931819 5.078857 3.516003 2.444238 4.415090 3.091710 9.897525 8.673627 12.092418 11.219196 10.014378 12.259326 0.000000 5.429777 1.480544 2.970556 10.788064 8.527972 7.918536 4.816045 9.980888 6.482530 6.080923 3.581124 5.136117 4.433615 2.462798 3.083914 7.984777 8.942149 10.783050 8.968515 10.297845 10.341679 5.528943 0.000000 3.148814 3.830768 1.486296 11.629930 9.930665 8.826706 5.029408 11.263125 7.428697 6.440510 4.638022 4.380500 3.114949 3.465886 2.428499 9.948469 9.321563 12.405234 11.211069 10.731125 12.386764 3.569002 4.105620 0.000000 6.506338 4.709614 6.506020 4.964874 2.742103 2.190273 2.777616 4.175615 1.096045 2.121207 2.762131 4.176547 5.185846 4.130284 5.186167 2.667297 3.457628 5.145804 4.008745 4.640870 5.085934 7.437870 5.862179 7.314123 0.000000 4.882348 5.858673 6.254272 5.135011 4.175964 2.761578 2.170941 5.143823 2.128774 1.099235 3.482413 2.615450 4.021215 4.637029 4.866443 4.983961 2.741014 6.508730 6.355236 4.100697 7.020239 5.933676 6.953953 6.857540 3.091559 0.000000 5.327769 2.557557 4.596326 7.089627 4.885151 4.234090 2.204473 6.325852 2.829504 2.822297 1.093679 3.451069 3.914788 2.140439 3.429348 4.566021 5.321518 7.236552 5.756262 6.634372 7.004282 6.139319 3.758067 5.486491 2.152772 3.895109 0.000000 2.603348 5.324457 4.624331 7.487453 6.438086 5.065219 2.196547 7.493917 4.078205 2.707048 3.446908 1.095266 2.152294 3.921436 3.436802 7.032846 5.074193 8.834181 8.420402 6.392757 9.240421 3.696630 6.203292 5.108095 4.704154 2.366860 4.378977 0.000000 8.372323 5.982730 8.153105 4.685771 2.196954 2.806577 4.688488 3.474112 2.698232 3.951886 4.477050 6.069418 7.035914 5.716586 6.909354 1.094440 4.195048 3.929674 2.150368 4.917952 3.439452 9.163991 6.920461 9.081620 2.016939 4.759241 3.623281 6.563124 0.000000 6.862869 7.618962 8.278603 3.409567 3.450801 2.182214 4.134419 3.868477 2.765016 2.766624 5.256554 4.692073 6.083370 6.531560 6.895010 4.714967 1.094198 5.299811 5.913111 2.170116 6.162139 7.988095 8.826935 8.748452 3.816914 2.153498 5.364992 4.310534 4.956774 0.000000 12.048103 10.809801 12.622472 2.575961 3.468445 4.656218 8.511735 2.162562 5.984288 7.170075 8.907058 9.643523 10.937751 10.293784 11.252387 3.929408 4.796142 1.094291 3.454049 3.920021 2.184286 12.983398 11.861667 13.376343 6.172895 7.281935 8.286817 9.636324 5.023542 5.852783 0.000000 10.819140 8.020819 10.430404 5.324031 3.456415 4.708821 7.154939 3.935123 5.064636 6.371179 6.851100 8.531573 9.474275 7.991014 9.258828 2.162287 5.891784 3.433309 1.095636 6.102087 2.189806 11.549987 8.802136 11.390125 4.462985 7.081171 5.906454 9.000118 2.468876 6.858816 4.359755 0.000000 9.293652 9.911374 10.755843 2.078478 3.892924 3.451808 6.556300 3.316232 4.703416 5.120989 7.577560 7.160516 8.559491 8.913926 9.363445 5.321579 2.185716 4.484526 6.084767 1.096842 5.739146 10.373163 11.114994 11.230357 5.599883 4.574805 7.502037 6.711925 6.005552 2.490491 4.568511 7.168872 0.000000 12.459671 10.253578 12.478649 4.572227 3.962078 5.416251 8.765588 3.452939 6.340267 7.672795 8.769916 10.069062 11.197076 10.042611 11.208572 3.442477 6.145047 2.165760 2.191444 5.757446 1.095437 13.280690 11.141637 13.361448 6.094945 8.110835 7.930940 10.318767 4.333118 7.233099 2.531245 2.516568 6.647171 0.000000 3.929965 4.453324 2.071747 12.701603 10.953323 9.879278 6.059985 12.304698 8.464289 7.492254 5.588121 5.396972 4.069273 4.317807 3.325559 10.909260 10.402582 13.422148 12.143108 11.815493 13.354343 4.012251 4.411942 1.100584 8.302641 7.917021 6.389876 6.103484 10.005886 9.836145 14.407797 12.265544 12.320858 14.309515 0.000000 3.829469 3.574240 2.131489 11.364952 9.642055 8.586000 4.992987 10.967771 7.205953 6.339231 4.478057 4.577797 3.525469 3.388825 2.725712 9.631284 9.117083 12.077451 10.865196 10.508801 12.036250 4.509533 4.112357 1.105121 7.018705 6.840207 5.198026 5.366931 8.773776 8.588992 13.047795 11.031500 11.033849 12.994246 1.808852 0.000000 2.481684 4.600942 2.138460 11.477072 9.970459 8.762462 4.982964 11.239664 7.432607 6.317174 4.906146 4.083765 2.849017 3.939132 2.705120 10.143067 9.095802 12.457392 11.459810 10.484102 12.560308 3.069658 5.001735 1.104489 7.479888 6.562228 5.860327 4.608698 9.351402 8.415539 13.384018 11.736799 10.886628 13.573476 1.812801 1.813450 0.000000 2.065713 6.442509 3.885113 11.760776 10.526450 9.249346 5.650658 11.684485 8.075337 6.768493 6.082341 4.331272 3.333072 5.426443 4.053792 10.858311 9.377076 12.959474 12.197806 10.682556 13.195162 1.100478 6.514067 4.044219 8.393388 6.648288 7.158877 4.316833 10.163478 8.610413 13.816222 12.568679 10.950933 14.231532 4.343752 5.020449 3.349424 0.000000 2.130842 5.705471 3.731961 10.649659 9.299319 8.118898 4.662690 10.475596 6.951774 5.721890 5.097895 3.510697 2.753100 4.620568 3.494044 9.550043 8.372284 11.685327 10.843531 9.672875 11.854705 1.106445 5.732100 4.494113 7.240927 5.673746 6.114751 3.592511 8.848177 7.737631 12.561076 11.181679 10.041148 12.861976 4.966039 5.385046 4.091342 1.806791 0.000000 2.142492 4.946094 2.390647 11.576487 10.005832 8.858877 5.043174 11.288298 7.535616 6.366817 5.070125 4.006734 2.732201 4.145613 2.832625 10.108181 9.256262 12.465283 11.391043 10.633104 12.516513 1.104410 4.803130 3.019397 7.626246 6.540901 6.073543 4.433973 9.287290 8.646869 13.404738 11.623638 11.074115 13.507757 3.267048 4.044604 2.820760 1.812899 1.810794 0.000000 4.950791 2.138731 2.259258 11.469797 9.305665 8.572155 5.142010 10.751343 7.110293 6.521152 4.084456 5.161005 4.196665 2.763072 2.842342 8.872342 9.488155 11.632320 9.919533 10.878062 11.268303 4.887115 1.102196 3.369489 6.611396 7.285456 4.498235 6.177620 7.831273 9.257959 12.697930 9.809272 11.628969 12.103999 3.500779 3.580121 4.301019 5.791265 5.214487 4.032105 0.000000 5.638365 2.130365 3.538701 10.531492 8.243737 7.707805 4.801667 9.686091 6.315829 5.968144 3.641867 5.180448 4.615690 2.777553 3.442560 7.646308 8.773419 10.441905 8.586416 10.096542 9.963129 5.594925 1.107197 4.864445 5.699491 6.831234 3.758926 6.203192 6.579567 8.722656 11.520797 8.390266 10.940384 10.739854 5.196431 5.010166 5.650169 6.632433 5.583588 4.928902 1.812459 0.000000 6.444020 2.059758 3.840088 11.349197 9.012862 8.525839 5.681452 10.461054 7.126034 6.873135 4.351023 6.116320 5.448115 3.337693 4.065091 8.342587 9.621587 11.166210 9.216944 10.944425 10.618536 6.565944 1.100495 4.766414 6.388015 7.808129 4.316711 7.199569 7.260601 9.576555 12.254509 8.942025 11.803561 11.352386 4.949579 4.611266 5.754554 7.518298 6.811742 5.790727 1.813175 1.806283 0.000000 C20H19NO3 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 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:22,23,24,19,21,16,18,10,9,17,20,12,11,7,6,5,8,13,14,15,4,1,2,3/E:(1,2)(12,13)(18,19)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43OOON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4s5;s6;s7s9;s7;s7;s1s12;s2s11;s3s13s14;s5;s6;s8;s16;s4s17;s18s19;s1;s2;s3;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s24;s24;s24;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5218604 0.0879749 0.0774196 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= 16653 NPrTT= 85639 LenC2= 13086 LenP2D= 40594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.16D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1052.24859343338 -1052.33123351257 -0.082640079196 -1052.46597953959 -0.134746027022 -1052.14463827337 0.321341266219 -1052.48530222599 -0.340663952620 -1052.51769176926 -0.032389543266 -1052.51823209009 -0.000540320833 -1052.51826014663 -0.000028056538 -1052.51826717665 -0.000007030018 -1052.51835666586 -0.000089489206 -1052.51835661744 0.000000048411 -1052.51835698413 -0.000000366689 -1052.51835713395 -0.000000149816 -1052.51835717139 -0.000000037443 -1052.51835717329 -0.000000001893 -1052.51835717329 -0.000000000003 -1052.51835717337 -0.000000000082 -1052.51835717 17 1.047348756981e+03 -6.119242208138e+03 2.185956965167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873905. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 1.73D+03 3.58D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 4.04D+02 3.99D+00. 129 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.49D+00 7.21D-02. 129 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.14D-03 3.28D-03. 93 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.66D-07 3.07D-05. 14 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.32D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 4.29D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 625 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.484 -9.517 268.050 -0.944 7.827 117.615 890.591 -8.407 579.195 6.222 24.105 186.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4158.100S 2018-02-10T17:07:15.000+01:00 -18.79429 -18.78880 -18.78524 -13.99244 -9.97191 -9.97042 -9.96974 -9.94910 -9.94634 -9.94016 -9.93960 -9.93547 -9.93333 -9.92976 -9.92551 -9.92045 -9.91643 -9.91261 -9.91220 -9.91211 -9.91202 -9.91107 -9.91078 -9.90478 -0.97719 -0.95952 -0.94901 -0.86092 -0.78968 -0.77378 -0.75522 -0.71787 -0.69459 -0.68221 -0.67819 -0.66615 -0.64833 -0.62368 -0.62264 -0.59209 -0.57157 -0.56467 -0.54950 -0.53325 -0.50528 -0.48265 -0.47499 -0.46768 -0.46425 -0.45308 -0.44713 -0.42866 -0.42298 -0.42149 -0.40920 -0.40456 -0.40092 -0.39443 -0.39029 -0.38723 -0.38344 -0.37861 -0.37421 -0.36788 -0.36635 -0.35653 -0.34922 -0.34004 -0.33050 -0.31251 -0.31053 -0.30856 -0.30585 -0.30381 -0.30277 -0.28727 -0.26514 -0.25525 -0.23305 -0.23009 -0.22914 -0.21344 -0.20317 -0.20037 -0.18921 -0.10254 -0.06086 -0.04813 -0.04001 -0.01926 0.00782 0.02108 0.04584 0.04900 0.05366 0.07481 0.08395 0.09647 0.09920 0.10883 0.11526 0.11763 0.12511 0.12765 0.13446 0.13596 0.13995 0.14752 0.14944 0.15398 0.15925 0.16282 0.16598 0.16910 0.17330 0.17881 0.17978 0.18923 0.19252 0.20036 0.20511 0.20825 0.22032 0.22100 0.22481 0.22807 0.23287 0.23971 0.24537 0.24779 0.25671 0.26019 0.26223 0.26924 0.27868 0.28097 0.28342 0.28967 0.29546 0.30039 0.30404 0.30579 0.30949 0.31323 0.31750 0.32462 0.33110 0.33655 0.33842 0.34635 0.34921 0.35323 0.35443 0.36052 0.36451 0.37219 0.37448 0.38373 0.38767 0.39078 0.39725 0.40109 0.40839 0.41123 0.41553 0.41728 0.42133 0.43103 0.43795 0.44911 0.44947 0.46204 0.47094 0.47298 0.48605 0.49347 0.50566 0.52420 0.52564 0.53126 0.53992 0.54960 0.56357 0.57194 0.58196 0.59291 0.59724 0.60169 0.61059 0.61947 0.62477 0.64004 0.66352 0.66878 0.67512 0.69012 0.69622 0.73996 0.75041 0.75440 0.76755 0.78833 0.78980 0.79698 0.82267 0.85306 0.86331 0.87257 0.88264 0.89585 0.90330 0.92066 0.93164 0.93420 0.93843 0.94391 0.96218 0.96919 0.97778 0.98129 0.99636 1.00634 1.01567 1.03223 1.04918 1.05459 1.07710 1.08038 1.09965 1.11528 1.12051 1.13136 1.13643 1.14486 1.14686 1.16312 1.16661 1.17024 1.18390 1.19582 1.20079 1.21288 1.24157 1.26640 1.29993 1.33369 1.36378 1.40010 1.44410 1.49638 1.49979 1.70497 1.74239 1.76515 22.25515 22.38093 22.47984 22.50850 22.51214 22.52375 22.52799 22.54703 22.57234 22.57390 22.61488 22.64225 22.67037 22.67782 22.69030 22.71755 22.74677 22.75977 22.78385 22.79969 31.55265 41.53397 41.55231 41.56777 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 40 41 42 43 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.304143 -0.289261 -0.307493 -0.023848 0.248191 0.389063 0.632314 -0.065681 -0.298300 -0.339742 -0.570718 -0.606416 0.262849 0.250271 0.020568 -0.373219 -0.327901 -0.309651 -0.262195 -0.398768 -0.227972 -0.527333 -0.525241 -0.524177 0.210391 0.229171 0.250408 0.255246 0.219900 0.221464 0.261304 0.227783 0.236240 0.231479 0.228692 0.235015 0.255850 0.231325 0.223557 0.252862 0.262581 0.214908 0.230625 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 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.304143 -0.289261 -0.307493 -0.023848 0.248191 0.389063 0.632314 -0.065681 -0.087909 -0.110571 -0.320310 -0.351170 0.262849 0.250271 0.020568 -0.153319 -0.106438 -0.048347 -0.034412 -0.162528 0.003508 0.180411 0.182874 0.195380 0.00000 2.01166319e+00 5.11765798e-01 5.34955789e-01 4.87483841e+02 -9.51659042e+00 2.68050471e+02 -9.44099211e-01 7.82738504e+00 1.17614786e+02 -10.4162 -1.0039 -0.0003 0.0007 0.0008 3.7537 7.7765 32.7261 40.2130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0592 32.6318 40.2067 60.9265 68.7939 80.7826 93.2223 96.1801 122.6617 138.2972 151.2402 154.7520 158.2445 166.3604 174.5542 188.8796 211.8516 233.3024 245.9834 281.7236 305.0712 320.0374 350.4782 371.3782 420.3006 432.5388 451.6744 470.4610 489.5447 492.2968 518.9046 524.0727 556.5630 567.6796 599.4743 627.8653 634.5776 655.4395 666.9116 719.4147 767.1001 767.6948 774.4279 795.2698 806.4939 843.7049 858.0248 862.9069 869.3440 881.1196 882.4982 899.2647 915.0627 938.5579 958.0758 966.6301 976.0237 996.0439 1005.7514 1018.9552 1032.2515 1037.5905 1087.5496 1110.8540 1111.9994 1113.5414 1122.0061 1145.5551 1150.5390 1156.4911 1159.4377 1175.5917 1194.6338 1217.2563 1222.2210 1245.3911 1260.7838 1281.3771 1317.7978 1325.9519 1338.1004 1362.8241 1380.2673 1384.2951 1403.2706 1418.8475 1432.1487 1434.4230 1440.3441 1451.0038 1456.8631 1457.5720 1459.3400 1466.5332 1476.0902 1483.8837 1486.3699 1506.6347 1545.0316 1559.1525 1570.1306 1602.5600 1620.7255 1637.4071 2973.8378 2975.5238 2980.3470 3071.9425 3081.6207 3082.9898 3098.3013 3120.3617 3123.3939 3124.1402 3126.9712 3128.2834 3132.0559 3144.1703 3150.0678 3155.8544 3159.1420 3163.9958 3172.0604 4.9258 4.5291 4.9983 3.6821 2.9091 2.8742 3.1605 2.8175 3.2157 1.4673 1.3686 2.0798 1.1795 3.0483 4.2590 4.3571 2.9721 3.5040 4.4069 5.1813 5.2850 4.2227 5.3743 5.3616 4.0015 4.1660 5.0611 3.1636 6.4392 5.4791 6.0261 6.5543 7.1725 3.7324 4.8255 3.9189 4.3460 5.0003 3.4449 5.5058 2.0864 2.5317 3.0422 2.6614 5.5221 1.3731 3.8137 2.3868 2.4682 1.9566 2.0090 2.0558 5.5604 9.3545 1.4035 1.4041 1.1845 1.3289 4.5005 3.3980 2.2319 5.0433 2.5122 1.2472 1.2784 1.2412 2.7292 1.3755 1.3533 1.4627 1.4681 1.2324 1.9652 1.5242 1.8830 1.6412 2.5019 1.8521 3.2981 1.8620 2.2582 4.2212 2.9881 2.5656 1.9569 1.2704 2.5566 1.2805 1.6456 2.4406 1.2329 1.0659 1.0843 2.1149 1.0599 1.0544 1.0564 3.6506 6.1135 6.9570 6.4131 6.5408 6.3671 5.2006 1.0312 1.0337 1.0295 1.1038 1.1050 1.0992 1.0898 1.0889 1.1029 1.1034 1.0867 1.1043 1.0865 1.0888 1.0918 1.0946 1.0950 1.0911 1.0995 0.0001 0.0028 0.0048 0.0081 0.0081 0.0111 0.0162 0.0154 0.0285 0.0165 0.0184 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