Gaussian 09 GINC-KIMIK2125 CBGUSER 000025023 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,4,2,7,3,10,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:34NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25564.inp" -scrdir="/scratch/" chk=000025023.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025023 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 2 3 7 4 18 19 5 20 21 6 22 23 6 8 9 10 24 25 11 26 12 27 13 14 12 28 29 15 30 16 31 17 32 17 33 34 1.468 1.4735 1.4626 1.5321 1.0985 1.097 1.5116 1.0947 1.0981 1.5065 1.0966 1.0975 1.4056 1.4015 1.4009 1.5055 1.0984 1.0991 1.3947 1.087 1.3946 1.087 1.3879 1.388 1.393 1.0862 1.0861 1.3948 1.0865 1.3949 1.0862 1.3947 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 6 4 4 5 1 1 1 10 10 24 5 5 11 6 6 12 7 7 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 7 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 6 8 8 5 9 9 10 24 25 24 25 25 11 26 26 12 27 27 13 14 14 12 28 28 11 29 29 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 110.2149 110.7854 110.3658 109.8587 110.8076 110.6757 110.2259 108.0116 107.1899 113.3122 109.7683 111.3378 105.1704 107.6757 109.3385 112.8541 108.7695 109.4494 109.8158 108.0617 107.765 120.5033 119.9044 119.5222 120.2363 120.0525 119.648 111.8718 109.8083 111.4233 108.342 109.6131 105.5449 120.3795 120.3392 119.2813 120.3466 120.3155 119.3379 119.5004 119.4982 121.0014 120.0452 119.9597 119.995 120.0376 119.967 119.9955 119.5029 121.114 119.3831 119.4911 121.4259 119.0762 120.001 120.0061 119.9928 120.0005 120.0032 119.996 120.0032 120.0019 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 18 18 18 19 19 19 1 1 20 20 21 21 2 2 22 22 23 23 3 3 8 8 3 3 6 6 4 4 5 5 1 1 24 24 25 25 5 5 26 26 6 6 27 27 7 7 14 14 7 7 13 13 8 8 28 28 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 18 19 4 18 19 5 20 21 5 20 21 10 24 25 10 24 25 6 22 23 6 22 23 6 22 23 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 11 26 11 26 12 27 12 27 13 14 13 14 13 14 12 28 12 28 11 29 11 29 15 30 15 30 16 31 16 31 9 29 9 29 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 65.9431 -56.0949 -174.8677 -171.6152 66.3468 -52.426 -51.4992 -168.736 70.0539 -174.1875 68.5757 -52.6344 177.6406 57.3087 -59.2627 -60.0056 179.6625 63.091 -48.0886 -170.2138 72.2857 74.2949 -47.8302 -165.3307 -168.898 68.9769 -48.5236 20.6096 -162.4477 140.5051 -42.5522 -102.9749 73.9678 17.7757 -165.1245 139.3108 -43.5894 -103.3901 73.7097 -4.1534 178.7351 178.8923 1.7808 -178.3088 1.6653 -1.336 178.638 -178.363 1.6186 -1.246 178.7356 -89.976 90.0069 31.208 -148.8091 145.9079 -34.1092 0.3375 -179.7289 -179.6368 0.2967 0.245 -179.7601 -179.7367 0.2581 179.9943 0.1201 0.0116 -179.8626 -179.9871 0.9671 -0.0045 -179.0502 0.2141 -179.7808 -179.7195 0.2857 -0.0161 -179.9777 179.8602 -0.1013 0.0019 -179.7936 179.0702 -0.7253 0.0137 179.9627 179.9752 -0.0758 -0.0065 -179.9555 179.789 -0.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8488 LenP2D= 28112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00254 0.00910 0.01018 0.01291 0.01382 0.01610 0.01723 0.02105 0.02115 0.02119 0.02156 0.02157 0.02158 0.02162 0.02166 0.02170 0.02173 0.02178 0.02181 0.02217 0.02283 0.02418 0.03315 0.04473 0.04639 0.05086 0.05579 0.06097 0.06562 0.06707 0.08245 0.08984 0.09224 0.09767 0.10149 0.10257 0.12068 0.13786 0.15771 0.15855 0.15983 0.16000 0.16001 0.16001 0.16002 0.16002 0.16024 0.16392 0.17974 0.20180 0.21929 0.22000 0.22001 0.22484 0.23058 0.23881 0.24265 0.25197 0.25938 0.28399 0.30470 0.31206 0.32544 0.33503 0.33794 0.33855 0.33941 0.33973 0.34054 0.34070 0.34253 0.34414 0.34735 0.35155 0.35177 0.35244 0.35257 0.35261 0.35269 0.35274 0.35298 0.35384 0.40386 0.41601 0.41887 0.42398 0.43067 0.44883 0.46028 0.46089 0.46201 0.46602 0.46945 0.47592 0.49147 RFO step: Lambda=-5.22218548D-08. 1 2 3 0.00195608 0.00000222 0.00000000 0.00000137 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.79931 2.79751 2.79447 2.90931 2.11790 2.08938 2.87893 2.08942 2.12521 2.87782 2.09251 2.09367 2.68368 2.67804 2.67970 2.88681 2.09553 2.11902 2.66559 2.07430 2.66618 2.07406 2.67955 2.67643 2.67443 2.07067 2.07084 2.66835 2.07089 2.67268 2.07430 2.67485 2.07155 2.67157 2.07136 2.07109 1.94770 1.98268 1.95567 1.91077 1.95023 1.89294 1.91555 1.91933 1.87456 1.97386 1.89203 1.93052 1.91578 1.89275 1.85524 1.94933 1.92034 1.89108 1.92368 1.90722 1.87014 2.11734 2.08068 2.08485 2.09590 2.10747 2.07975 1.97488 1.86842 1.95594 1.89917 1.90169 1.85917 2.11287 2.08141 2.08890 2.11483 2.07803 2.09032 2.10272 2.10422 2.07552 2.08715 2.09677 2.09926 2.08691 2.09756 2.09871 2.10373 2.06536 2.11399 2.10630 2.08647 2.09041 2.09873 2.09139 2.09306 2.09569 2.09247 2.09501 2.08635 2.09898 2.09784 1.16021 -0.96562 -3.02863 -2.89162 1.26573 -0.79728 -0.82346 -2.95210 1.30344 -3.06924 1.08531 -0.94233 2.85790 0.76577 -1.26657 -1.19805 2.99300 0.96066 -0.89256 -3.03480 1.20903 1.25398 -0.88826 -2.92761 -2.97067 1.17028 -0.86908 0.26266 -2.90582 2.37793 -0.79055 -1.88530 1.22940 0.35256 -2.80141 2.49289 -0.66108 -1.73956 1.38965 -0.03911 3.11467 3.12944 0.00002 -3.11718 0.02843 -0.00197 -3.13955 -3.12754 0.01597 0.00179 -3.13788 -0.66178 2.52116 1.41266 -1.68759 -2.85000 0.33294 0.00212 -3.13784 3.13967 -0.00029 -0.00165 -3.14082 3.13800 -0.00116 -3.09623 0.06061 0.00469 -3.12165 3.09162 -0.05154 -0.00927 3.13076 -0.00030 3.13887 3.13966 -0.00436 0.00273 -3.13845 3.12865 -0.01254 0.00643 -3.14134 -3.13360 0.00182 -0.00565 3.14072 3.13553 -0.00128 0.00111 3.13793 -3.13431 0.00251 0.00002 0.00003 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00014 -0.00012 0.00004 -0.00008 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00041 0.00044 0.00054 -0.00024 -0.00021 -0.00010 -0.00156 -0.00173 -0.00171 -0.00080 -0.00097 -0.00094 0.00031 0.00028 0.00038 -0.00053 -0.00056 -0.00046 0.00083 0.00090 0.00093 0.00072 0.00079 0.00082 0.00066 0.00073 0.00076 0.00154 0.00156 0.00170 0.00173 0.00178 0.00180 -0.00098 -0.00120 -0.00107 -0.00128 -0.00123 -0.00145 -0.00020 0.00002 -0.00023 -0.00001 0.00007 0.00010 0.00009 0.00012 0.00014 0.00010 -0.00007 -0.00011 -0.00306 -0.00328 -0.00309 -0.00331 -0.00300 -0.00322 -0.00008 0.00000 -0.00011 -0.00003 0.00008 0.00002 0.00012 0.00005 -0.00007 -0.00028 0.00015 -0.00006 0.00018 0.00021 -0.00004 -0.00001 0.00000 0.00006 -0.00009 -0.00002 -0.00006 -0.00031 0.00015 -0.00009 -0.00016 0.00006 -0.00018 0.00003 -0.00013 -0.00005 0.00011 0.00019 0.00024 0.00016 0.00002 -0.00005 2.79938 2.79754 2.79479 2.90931 2.11795 2.08937 2.87887 2.08940 2.12529 2.87785 2.09252 2.09367 2.68369 2.67804 2.67972 2.88666 2.09549 2.11902 2.66557 2.07430 2.66616 2.07406 2.67958 2.67646 2.67444 2.07066 2.07084 2.66834 2.07089 2.67266 2.07430 2.67485 2.07155 2.67155 2.07136 2.07109 1.94729 1.98240 1.95563 1.91084 1.95009 1.89303 1.91556 1.91936 1.87450 1.97373 1.89215 1.93038 1.91591 1.89280 1.85522 1.94944 1.92025 1.89126 1.92361 1.90715 1.87007 2.11716 2.08089 2.08483 2.09605 2.10732 2.07975 1.97500 1.86832 1.95578 1.89918 1.90177 1.85921 2.11289 2.08136 2.08892 2.11485 2.07801 2.09032 2.10283 2.10414 2.07549 2.08715 2.09678 2.09926 2.08690 2.09757 2.09872 2.10372 2.06550 2.11387 2.10634 2.08639 2.09046 2.09874 2.09137 2.09307 2.09566 2.09249 2.09501 2.08637 2.09897 2.09784 1.16062 -0.96518 -3.02809 -2.89186 1.26552 -0.79738 -0.82503 -2.95383 1.30173 -3.07004 1.08434 -0.94328 2.85821 0.76605 -1.26619 -1.19858 2.99244 0.96020 -0.89173 -3.03389 1.20997 1.25469 -0.88747 -2.92680 -2.97001 1.17101 -0.86832 0.26420 -2.90426 2.37963 -0.78883 -1.88352 1.23121 0.35158 -2.80261 2.49182 -0.66237 -1.74080 1.38820 -0.03931 3.11468 3.12921 0.00001 -3.11712 0.02853 -0.00188 -3.13943 -3.12740 0.01608 0.00171 -3.13799 -0.66484 2.51787 1.40957 -1.69090 -2.85299 0.32972 0.00203 -3.13784 3.13956 -0.00032 -0.00157 -3.14080 3.13812 -0.00111 -3.09630 0.06034 0.00484 -3.12171 3.09180 -0.05133 -0.00931 3.13075 -0.00030 3.13893 3.13957 -0.00438 0.00267 -3.13876 3.12880 -0.01263 0.00627 -3.14128 -3.13378 0.00186 -0.00578 3.14066 3.13565 -0.00110 0.00134 3.13809 -3.13428 0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000012 0.008360 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.973922e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 2 3 7 4 18 19 5 20 21 6 22 23 6 8 9 10 24 25 11 26 12 27 13 14 12 28 29 15 30 16 31 17 32 17 33 34 1.4813 1.4804 1.4788 1.5395 1.1207 1.1057 1.5235 1.1057 1.1246 1.5229 1.1073 1.1079 1.4201 1.4172 1.418 1.5276 1.1089 1.1213 1.4106 1.0977 1.4109 1.0975 1.418 1.4163 1.4152 1.0957 1.0958 1.412 1.0959 1.4143 1.0977 1.4155 1.0962 1.4137 1.0961 1.096 -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 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 2 2 3 1 1 1 4 4 18 1 1 1 5 5 20 2 2 2 6 6 22 3 3 6 4 4 5 1 1 1 10 10 24 5 5 11 6 6 12 7 7 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 7 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 6 8 8 5 9 9 10 24 25 24 25 25 11 26 26 12 27 27 13 14 14 12 28 28 11 29 29 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 111.595 113.5991 112.0515 109.4788 111.7399 108.4576 109.753 109.9696 107.4045 113.0941 108.4052 110.6109 109.7662 108.4467 106.2972 111.6886 110.0271 108.3508 110.2188 109.2756 107.1513 121.3149 119.2141 119.4533 120.0861 120.7493 119.1609 113.152 107.0524 112.0673 108.8142 108.9588 106.5227 121.0585 119.2561 119.685 121.171 119.0626 119.7663 120.4773 120.5629 118.9183 119.585 120.1363 120.2786 119.5712 120.1816 120.2471 120.5351 118.3364 121.1226 120.6823 119.5457 119.7719 120.2486 119.8281 119.9233 120.0742 119.8898 120.0351 119.5392 120.2627 120.1976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 18 18 18 19 19 19 1 1 20 20 21 21 2 2 22 22 23 23 3 3 8 8 3 3 6 6 4 4 5 5 1 1 24 24 25 25 5 5 26 26 6 6 27 27 7 7 14 14 7 7 13 13 8 8 28 28 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 18 19 4 18 19 5 20 21 5 20 21 10 24 25 10 24 25 6 22 23 6 22 23 6 22 23 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 11 26 11 26 12 27 12 27 13 14 13 14 13 14 12 28 12 28 11 29 11 29 15 30 15 30 16 31 16 31 9 29 9 29 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 66.4751 -55.3262 -173.5278 -165.6777 72.521 -45.6806 -47.181 -169.1431 74.6815 -175.8542 62.1837 -53.9916 163.7458 43.8755 -72.5692 -68.6433 171.4865 55.0417 -51.1399 -173.8811 69.2725 71.8477 -50.8935 -167.7399 -170.2068 67.052 -49.7944 15.0493 -166.4913 136.2452 -45.2954 -108.0198 70.4395 20.2002 -160.509 142.8319 -37.8772 -99.6696 79.6212 -2.2408 178.4572 179.3034 0.0014 -178.6015 1.6287 -0.1131 -179.8828 -179.195 0.9152 0.1023 -179.7875 -37.9172 144.4516 80.9396 -96.6916 -163.2928 19.076 0.1212 -179.7852 179.89 -0.0165 -0.0947 -179.9558 179.7944 -0.0667 -177.4008 3.4729 0.269 -178.8573 177.1366 -2.9528 -0.5312 179.3795 -0.0172 179.8438 179.8891 -0.2499 0.1565 -179.8201 179.2582 -0.7185 0.3681 -179.9853 -179.5423 0.1043 -0.3238 179.9497 179.6529 -0.0736 0.0634 179.7901 -179.5826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,4,2,7,3,10,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:34NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.468047 0.000000 1.473510 2.412744 0.000000 2.455716 1.532085 2.932958 0.000000 2.493795 2.845170 1.511584 2.525405 0.000000 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15941 0.83080 0.83552 0.75409 0.90228 0.90319 1.21162 0.05332 0.02871 0.36812 1.17428 0.81417 0.73153 0.62148 0.85593 0.87536 0.92275 0.06069 0.13680 0.19360 1.17423 0.81403 0.73021 0.65887 0.90638 0.85067 0.92085 0.12224 0.11487 0.18839 1.17420 0.81412 0.72419 0.63929 0.89316 0.88763 0.92163 0.13929 0.15189 0.20035 1.17434 0.81378 0.75393 0.40452 0.89386 0.92693 0.78602 -0.06695 -0.11409 0.16839 1.17435 0.81382 0.75389 0.40005 0.91462 0.90529 0.78426 -0.09808 -0.06175 0.16705 1.17425 0.81407 0.72973 0.68662 0.82626 0.92214 0.92719 0.04827 0.17474 0.24010 1.17434 0.81401 0.75093 0.53423 0.92280 0.92915 0.78686 0.12324 0.12114 0.24705 1.17434 0.81400 0.75211 0.52857 0.91954 0.93204 0.78510 0.11468 0.12299 0.24415 1.17434 0.81388 0.75799 0.35481 0.84703 0.87727 0.89072 0.03740 -0.08963 -0.15053 1.17437 0.81412 0.75426 0.50919 0.91161 0.93808 0.78021 0.00491 0.14548 0.21890 1.17437 0.81412 0.75439 0.51100 0.92879 0.92063 0.77972 0.15394 -0.01399 0.22888 1.17435 0.81400 0.75425 0.52952 0.84802 0.89737 0.89073 0.13857 0.21630 0.15242 1.17434 0.81398 0.75321 0.52166 0.85521 0.88440 0.90109 0.16777 0.09559 0.23048 1.17438 0.81410 0.75577 0.50960 0.84979 0.87772 0.89796 0.15824 0.03238 0.16822 1.17438 0.81410 0.75475 0.51014 0.84290 0.89359 0.89012 0.10448 0.18626 0.08678 1.17438 0.81413 0.75543 0.51778 0.85479 0.88866 0.88250 0.18882 0.12146 0.04659 0.52017 0.28724 0.52043 0.25805 0.51790 0.21971 0.51816 0.28783 0.51649 0.27286 0.51447 0.24464 0.51990 0.25756 0.51979 0.28740 0.52137 0.24017 0.52141 0.24029 0.52111 0.24892 0.52128 0.24898 0.52024 0.23528 0.52161 0.23163 0.52094 0.24900 0.52130 0.24787 0.52068 0.24666 -0.2146 -0.5702 -0.7983 1.0042 -96.8131 -91.1042 -100.5449 -3.7149 -0.9118 -2.4386 -0.6590 5.0499 -4.3908 -3.7149 -0.9118 -2.4386 24.9099 9.1984 3.9318 3.0367 20.1601 36.9153 -17.8707 -0.9648 -1.5959 4.0252 -5038.9929 -1165.7972 -397.1810 -72.9725 -36.7675 24.6462 -15.9280 -22.4378 -7.3396 -971.7701 -932.5072 -277.0617 -9.4837 4.4934 -9.7959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,4,2,7,3,10,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:34NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481330 0.000000 1.480379 2.449499 0.000000 2.466875 1.539541 2.975857 0.000000 2.506335 2.849207 1.523465 2.550353 0.000000 2.865956 2.534214 2.566461 1.522878 1.420145 0.000000 1.478768 2.476892 2.453987 3.800704 3.821931 4.325993 0.000000 3.804775 4.253293 2.537082 3.848075 1.417160 2.450382 4.983817 0.000000 4.279233 3.840996 3.857007 2.556992 2.447480 1.418037 5.743292 2.807943 0.000000 2.509340 3.823392 3.065295 4.918503 4.476841 5.219656 1.527635 5.398386 6.588748 0.000000 4.959811 5.142149 3.844974 4.366149 2.461841 2.843336 6.254150 1.410568 2.442197 6.731510 0.000000 5.151200 4.976079 4.363358 3.859618 2.840478 2.464244 6.574425 2.442096 1.410883 7.246239 1.415248 0.000000 2.952853 4.297170 3.468027 5.036092 4.594426 5.260470 2.557650 5.428202 6.516699 1.417959 6.653213 7.128933 0.000000 3.746829 5.002603 4.047580 6.206534 5.533321 6.427991 2.557325 6.287566 7.792666 1.416308 7.677290 8.344163 2.441061 0.000000 4.334390 5.704439 4.644898 6.377195 5.714364 6.482110 3.857557 6.333749 7.658734 2.457425 7.533778 8.130552 1.412030 2.820341 0.000000 4.914042 6.256746 5.097671 7.341054 6.499079 7.466155 3.860262 7.090438 8.775664 2.459779 8.458229 9.220714 2.823806 1.414320 2.444451 0.000000 5.154787 6.554949 5.350972 7.418227 6.581229 7.493761 4.372326 7.114816 8.720478 2.845496 8.397054 9.128502 2.451747 2.450081 1.415467 1.413733 0.000000 2.163391 1.120747 2.703312 2.189186 3.091904 2.888064 2.874890 4.370346 4.087143 4.329901 5.243278 5.126987 5.054507 5.303977 6.443303 6.644390 7.135288 0.000000 2.110425 1.105654 3.392619 2.180672 3.910681 3.482896 2.612117 5.324839 4.703624 3.966670 6.192184 5.933414 4.435411 5.132600 5.832842 6.381771 6.680481 1.794393 0.000000 2.108942 3.387491 1.105675 3.870874 2.163972 3.365155 2.706258 2.739553 4.543314 2.713577 4.108916 4.848276 2.898964 3.580118 3.858983 4.399782 4.520531 3.753405 4.204578 0.000000 2.151369 2.846495 1.124611 3.605463 2.161008 3.203411 2.683680 2.897324 4.411031 3.417658 4.201528 4.819711 4.162275 4.090575 5.284910 5.233770 5.748762 2.649728 3.778067 1.784697 0.000000 3.426824 2.182649 3.926847 1.107311 3.387602 2.170456 4.638399 4.566921 2.736018 5.881870 4.864834 4.114427 6.080208 7.131226 7.439310 8.324460 8.462670 2.467636 2.567576 4.895569 4.375869 0.000000 2.773456 2.161412 3.491636 1.107923 3.130209 2.158842 4.037854 4.370546 2.991782 4.952253 4.839080 4.278119 4.793125 6.330585 6.066858 7.346402 7.238241 3.086441 2.430931 4.172735 4.325139 1.782469 0.000000 2.092406 2.576305 3.384097 3.941232 4.588558 4.807049 1.108905 5.861105 6.200410 2.157770 7.047825 7.192873 2.995709 3.110568 4.267035 4.349967 4.820246 3.061957 2.222303 3.728164 3.653104 4.641953 4.041140 0.000000 2.165665 2.879737 2.712880 4.316458 4.125304 4.736770 1.121337 5.182896 6.132213 2.168901 6.483823 6.888836 3.452332 2.643952 4.617752 4.051716 4.861565 2.835088 3.104665 3.060387 2.453097 5.027708 4.780901 1.787270 0.000000 4.152985 4.865014 2.722895 4.724048 2.175702 3.442003 5.091097 1.097670 3.905610 5.274976 2.174431 3.436456 5.351639 5.958911 6.092741 6.639032 6.703164 4.930944 5.920960 2.577565 2.889648 5.510241 5.228874 6.083948 5.189656 0.000000 4.906418 4.207776 4.737448 2.752137 3.438624 2.174277 6.357812 3.905478 1.097544 7.297077 3.437011 2.175488 7.198640 8.559246 8.377322 9.577091 9.500258 4.474123 4.892861 5.481786 5.295407 2.554189 3.042574 6.655186 6.785763 5.003144 0.000000 5.932619 6.201368 4.714279 5.461866 3.452334 3.939068 7.158268 2.177697 3.438096 7.518094 1.095750 2.183436 7.409701 8.364223 8.164821 9.046563 8.958313 6.259146 7.262480 4.826380 4.978144 5.941551 5.912519 8.010986 7.338824 2.504307 4.346154 0.000000 6.216676 5.955234 5.459158 4.734583 3.936307 3.454762 7.652554 3.437800 2.178543 8.327419 2.183176 1.095843 8.161007 9.433719 9.129143 10.288872 10.154109 6.084419 6.867238 5.923937 5.891075 4.827289 5.085607 8.237757 7.968599 4.345037 2.506707 2.519742 0.000000 2.627025 3.817606 3.276992 4.291955 4.124328 4.569392 2.736514 5.046188 5.756218 2.164864 6.142201 6.449461 1.095867 3.426127 2.189604 3.919460 3.451575 4.734107 3.958052 2.883389 4.183531 5.340636 3.889407 3.054165 3.784209 5.169542 6.356745 6.962499 7.442538 0.000000 4.062066 5.140463 4.318173 6.481092 5.839730 6.733569 2.758630 6.600025 8.112784 2.178084 8.002291 8.675101 3.436492 1.097670 3.917987 2.178744 3.442823 5.219295 5.262755 4.035518 4.080834 7.309922 6.758457 3.269631 2.392153 6.254752 8.874617 8.687400 9.769983 4.330551 0.000000 4.988614 6.301338 5.275788 6.762641 6.137375 6.819523 4.732248 6.674753 7.877220 3.448043 7.752484 8.302068 2.176088 3.916542 1.096217 3.438676 2.180206 7.138499 6.423605 4.465952 6.043308 7.830120 6.306518 5.079697 5.582511 6.477806 8.554328 8.340586 9.236683 2.523770 5.014179 0.000000 5.865064 7.171311 5.971208 8.319636 7.394745 8.419157 4.734514 7.911141 9.729126 3.449878 9.292789 10.125377 3.919907 2.178731 3.439612 1.096117 2.179765 7.456991 7.291170 5.279137 5.961471 9.278375 8.382513 5.201856 4.734911 7.369080 10.556657 9.824285 11.194647 5.015507 2.505600 4.347043 0.000000 6.220889 7.629216 6.352908 8.439501 7.522722 8.462151 5.468218 7.950325 9.640080 3.941471 9.193955 9.975677 3.445423 3.444244 2.183649 2.181390 1.095975 8.223109 7.750963 5.457742 6.752472 9.496999 8.212363 5.891629 5.936857 7.472344 10.431847 9.680050 10.973664 4.360658 4.348805 2.514639 2.513632 0.000000 1.0406034 0.2335520 0.2115686 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8425 LenP2D= 27810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.436394369908 -673.540257915691 -0.103863545783 -673.699047723151 -0.158789807460 -673.698513207520 0.000534515632 -673.702516955329 -0.004003747810 -673.702804135211 -0.000287179882 -673.702835145247 -0.000031010036 -673.702675679374 0.000159465873 -673.702676140847 -0.000000461473 -673.702676095059 0.000000045788 -673.702676405831 -0.000000310772 -673.702676413342 -0.000000007511 -673.702676413711 -0.000000000370 -673.702676413770 -0.000000000059 -673.702676413797 -0.000000000027 -673.702676414 15 6.711060613049e+02 -3.799325389782e+03 1.337159153602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.44235022e-02 -2.24326962e-01 -3.14085190e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 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 0.003520478 0.001206540 0.003602174 0.007565077 -0.001574390 0.011365264 0.009210421 0.005078521 0.017563986 -0.001233189 -0.001548043 -0.003320359 -0.001416978 -0.007332591 -0.004741370 -0.002380721 -0.005629254 0.002639536 -0.010655156 -0.004701472 0.005114298 -0.004218812 0.003207628 -0.001478800 0.004394914 -0.002079440 0.000941652 0.016175092 -0.019773109 -0.009230876 0.000731272 0.013060839 -0.002331290 0.012936847 -0.000401452 0.004122503 -0.006239509 -0.002603528 0.012246454 -0.005983509 0.011270948 -0.009404914 -0.006225864 -0.001447027 0.011377495 -0.002339674 0.010374667 -0.007545094 -0.008995334 0.009379420 0.003485332 0.003268651 -0.000620583 -0.014040372 -0.006118539 -0.003543927 0.001392272 -0.008835046 0.001227928 -0.002282708 -0.004307660 0.001202063 -0.014877989 0.005529500 -0.004952525 -0.000648844 -0.001944518 -0.003429903 0.005408429 0.002713553 -0.005468206 0.004018468 0.001383171 0.000685824 -0.015007284 -0.005736496 0.004228883 -0.001617940 0.003343715 -0.006072481 0.001514019 0.001953991 0.006411261 -0.000302921 0.006468122 0.001661690 0.001661051 0.003129218 -0.005636162 0.002117903 0.004333040 -0.001688076 -0.005197141 -0.003800310 -0.000617811 0.005577381 -0.001393165 0.005542507 -0.003872659 -0.004832584 0.004581260 0.001752344 0.019773109 0.006609253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.716597955793 -673.716704362676 -0.000106406883 -673.716704619490 -0.000000256814 -673.716808170391 -0.000103550901 -673.716808196445 -0.000000026054 -673.716808496189 -0.000000299744 -673.716808541214 -0.000000045025 -673.716808557383 -0.000000016169 -673.716808557556 -0.000000000173 -673.716808557559 -0.000000000003 -673.716808557578 -0.000000000018 -673.716808558 11 6.700949793286e+02 -3.761428566025e+03 1.318842893500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 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 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 -13.991273 -9.924927 -9.920617 -9.919565 -9.909798 -9.907466 -9.907150 -9.903213 -9.901877 -9.901484 -9.901318 -9.898844 -9.898538 -9.897594 -9.897022 -9.896485 -9.895551 -0.848165 -0.775335 -0.767919 -0.710729 -0.693626 -0.679249 -0.668480 -0.652758 -0.618537 -0.578867 -0.554913 -0.540254 -0.535943 -0.517866 -0.486120 -0.456840 -0.453618 -0.433223 -0.420209 -0.410986 -0.397001 -0.395512 -0.390473 -0.380331 -0.369399 -0.363602 -0.359023 -0.356456 -0.348318 -0.337424 -0.327589 -0.322405 -0.309735 -0.298478 -0.295433 -0.292950 -0.282164 -0.278704 -0.221650 -0.217351 -0.213839 -0.206855 -0.166550 -0.034889 -0.034159 -0.031935 -0.026057 0.079132 0.093661 0.096147 0.096711 0.102257 0.104771 0.113359 0.120204 0.126042 0.135209 0.138098 0.143038 0.144894 0.150687 0.159759 0.161458 0.169714 0.172350 0.174780 0.176962 0.180089 0.200610 0.208113 0.209566 0.212713 0.223930 0.228609 0.235041 0.247488 0.253318 0.264549 0.268033 0.277760 0.286504 0.292040 0.300778 0.306921 0.316529 0.319407 0.320150 0.328847 0.343919 0.348108 0.350338 0.357921 0.362780 0.365838 0.373825 0.377086 0.379053 0.384909 0.397728 0.399488 0.403901 0.412448 0.414961 0.418413 0.420002 0.425713 0.430349 0.438671 0.444171 0.450308 0.455072 0.464815 0.483671 0.496646 0.502776 0.522444 0.531884 0.553987 0.570762 0.574789 0.584988 0.589302 0.620161 0.630109 0.633953 0.639263 0.653673 0.671799 0.685612 0.719653 0.727459 0.748771 0.761703 0.777910 0.804724 0.853623 0.869346 0.896387 0.908742 0.919676 0.930954 0.938616 0.957167 0.963297 0.986723 0.989955 1.002225 1.012777 1.036441 1.046807 1.071268 1.075623 1.111597 1.119916 1.123471 1.159570 1.161996 1.172650 1.188718 1.210506 1.229073 1.264670 1.299925 1.330147 1.344283 1.414529 1.466971 1.490330 1.497734 1.593186 22.308809 22.360635 22.531266 22.545418 22.561186 22.576301 22.587006 22.620401 22.642078 22.668824 22.675932 22.690167 22.711697 22.716721 22.781824 22.799780 31.551274 22.048839 15.957190 15.958185 15.956679 15.955302 15.954529 15.954318 15.955974 15.956020 15.956102 15.955082 15.955769 15.956014 15.954771 15.954793 15.956169 15.954508 1.693054 1.479494 1.517425 1.471530 1.528049 1.631349 1.606185 1.591202 1.583404 1.508109 1.501367 1.437507 1.394678 1.479848 1.446844 1.015913 1.044369 1.161793 1.167616 1.276398 1.263453 1.259157 1.275780 1.201953 1.241179 1.229106 1.186139 1.275899 1.293907 1.230505 1.163312 1.346766 1.057428 1.049026 1.431072 1.366232 1.447735 1.518599 1.127650 1.173198 1.174856 1.201581 1.656580 1.349982 1.399227 1.371115 1.429027 1.330347 1.527826 1.203687 1.312030 1.240448 1.409847 1.364203 1.149952 1.264194 1.134420 1.221341 1.181653 1.138170 1.426763 1.228434 1.141728 1.161426 1.321227 1.290081 1.370684 1.132451 1.344173 1.288893 1.412603 1.267990 1.256300 1.439029 1.149557 1.216871 1.195607 1.564967 1.352452 1.338369 1.343381 1.311980 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2017-04-29T15:11:24.000+02:00 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 N 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 -0.047058 -0.386596 -0.480732 -0.545742 0.259284 0.246508 -0.543361 -0.403758 -0.387518 0.486724 -0.251129 -0.251844 -0.415531 -0.397736 -0.238164 -0.257477 -0.244534 0.192582 0.221526 0.262389 0.194008 0.210651 0.240886 0.222548 0.192807 0.238459 0.238301 0.229970 0.229743 0.244481 0.246760 0.230064 0.230831 0.232659 0.00000 -9.90747 -9.90715 -9.90321 -9.90188 -9.90148 -9.90132 -9.89884 -9.89854 -9.89759 -9.89702 -9.89648 -9.89555 -0.84816 -0.77534 -0.76792 -0.71073 -0.69363 -0.67925 -0.66848 -0.65276 -0.61854 -0.57887 -0.55491 -0.54025 -0.53594 -0.51787 -0.48612 -0.45684 -0.45362 -0.43322 -0.42021 -0.41099 -0.39700 -0.39551 -0.39047 -0.38033 -0.36940 -0.36360 -0.35902 -0.35646 -0.34832 -0.33742 -0.32759 -0.32240 -0.30973 -0.29848 -0.29543 -0.29295 -0.28216 -0.27870 -0.22165 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15938 0.83088 0.82839 0.75806 0.90269 0.90021 1.21233 0.07787 0.03156 0.40314 1.17433 0.81421 0.73038 0.63593 0.86201 0.85661 0.91090 0.08536 0.12887 0.17807 1.17428 0.81410 0.72698 0.69492 0.89386 0.83844 0.91946 0.10680 0.12059 0.20187 1.17424 0.81413 0.72296 0.65553 0.89543 0.88157 0.90562 0.14721 0.15645 0.18313 1.17438 0.81385 0.75386 0.42251 0.87861 0.91937 0.78992 -0.05330 -0.11918 0.15046 1.17439 0.81386 0.75291 0.42222 0.89653 0.89563 0.78998 -0.07636 -0.08233 0.14069 1.17431 0.81411 0.72966 0.67730 0.81242 0.92765 0.90344 0.05652 0.18962 0.20371 1.17438 0.81405 0.75063 0.54838 0.90387 0.92138 0.79205 0.10583 0.12764 0.24049 1.17438 0.81403 0.75144 0.54762 0.89982 0.92499 0.78975 0.10970 0.13949 0.24146 1.17442 0.81397 0.75692 0.39814 0.86220 0.80189 0.91249 -0.03638 0.10605 -0.23753 1.17441 0.81416 0.75398 0.52609 0.89421 0.92837 0.78366 0.03705 0.13079 0.20629 1.17441 0.81416 0.75419 0.52552 0.91208 0.90834 0.78532 0.16150 -0.01621 0.22628 1.17439 0.81402 0.75141 0.55958 0.88929 0.80789 0.91567 0.15785 0.18906 0.11718 1.17439 0.81406 0.75087 0.55541 0.87206 0.81126 0.92884 0.12531 0.19341 0.22298 1.17442 0.81414 0.75476 0.52657 0.86616 0.80427 0.93223 0.03785 0.17115 0.15016 1.17442 0.81415 0.75537 0.51931 0.87805 0.80684 0.91734 0.15279 0.18622 0.01683 1.17442 0.81417 0.75493 0.53428 0.87954 0.81382 0.90858 0.14818 0.21375 0.00401 0.51127 0.30005 0.51685 0.26923 0.51326 0.23195 0.50774 0.29542 0.51185 0.27938 0.50992 0.25706 0.51276 0.26290 0.51126 0.30045 0.51651 0.25178 0.51669 0.25227 0.51643 0.25789 0.51646 0.25830 0.51178 0.21975 0.51640 0.25232 0.51631 0.25881 0.51638 0.25992 0.51609 0.25730 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 N 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 -0.104503 -0.376671 -0.491300 -0.536283 0.269514 0.272476 -0.488740 -0.378692 -0.392674 0.447834 -0.249000 -0.245604 -0.376335 -0.448587 -0.231715 -0.221322 -0.245679 0.188678 0.213922 0.254791 0.196841 0.208767 0.233023 0.224345 0.188286 0.231706 0.231047 0.225684 0.225246 0.268471 0.231282 0.224886 0.223692 0.226614 0.00000 -3.83444556e-04 -2.42456415e-01 -3.22238124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 -0.6163 -0.8190 1.0250 -96.9961 -94.4422 -98.2538 -4.0777 3.4094 0.7373 -0.4321 2.1218 -1.6897 -4.0777 3.4094 0.7373 8.3671 4.5552 0.5547 15.9489 30.2559 14.6365 -21.8167 1.3145 0.3986 -6.8802 -5340.4104 -1021.0253 -526.7013 -91.7228 -12.7218 88.0739 -74.0376 -168.7736 -68.1936 -1044.0009 -996.6756 -279.3255 -4.8692 -51.3975 -9.6594 0 -673.7168086 5.944E-9 1.945E-5 -0.3212558,1.5775388,-1.256283,-3.0316736,2.534805,0.5481888 C01 [X(C16H17N1)] -0.0003834 -0.2424564 -0.3222381 @ 0.000058849 0.000023196 0.000060846 0.000007069 -0.000021604 -0.000017318 0.000043342 0.000000396 0.000014086 -0.000000977 -0.000017767 0.000007874 -0.000019923 0.000030274 -0.000011507 -0.000023046 -0.000002454 -0.000018700 -0.000127050 0.000011472 -0.000041998 0.000027590 -0.000007007 0.000020377 0.000010580 0.000000006 0.000007104 0.000014443 -0.000031549 -0.000014440 -0.000008293 -0.000004481 -0.000003237 0.000003974 -0.000019210 0.000005720 -0.000014653 0.000018399 0.000024705 -0.000003235 0.000001521 0.000004828 0.000017749 0.000006186 -0.000006114 0.000006546 0.000018182 0.000006292 -0.000008680 -0.000002497 -0.000012290 -0.000004905 0.000001446 -0.000005283 -0.000003132 0.000003179 -0.000009729 0.000003181 0.000004526 -0.000014385 0.000001876 -0.000005934 -0.000013905 -0.000002394 0.000001296 -0.000002374 0.000003446 -0.000004785 -0.000001184 -0.000001250 0.000011068 -0.000001310 0.000014686 0.000002375 0.000006658 -0.000000553 -0.000003882 0.000004651 -0.000004051 -0.000009975 0.000000799 0.000003882 -0.000007473 0.000006153 0.000000452 -0.000008979 0.000002134 -0.000002654 -0.000002639 -0.000000007 0.000004838 0.000007371 -0.000003824 -0.000004527 -0.000003727 0.000002043 0.000003858 0.000008026 0.000000392 0.000002960 0.000005042 0.000002944 206.1778999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,4,2,7,3,10,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:34NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000025023 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,4,2,7,3,10,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:34NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26768.inp" -scrdir="/scratch/" chk=000025023-Freq.chk nprocshared=8 mem=31GB #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 000025023 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000268 0.000060 0.030894 0.009514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.792060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.7738809628 204 476 204 60 60 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 34 34 34 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,4,2,7,3,10,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:34NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481330 0.000000 1.480379 2.449498 0.000000 2.466875 1.539541 2.975857 0.000000 2.506336 2.849206 1.523465 2.550353 0.000000 2.865956 2.534214 2.566461 1.522877 1.420144 0.000000 1.478767 2.476892 2.453987 3.800704 3.821930 4.325993 0.000000 3.804775 4.253292 2.537082 3.848075 1.417160 2.450382 4.983817 0.000000 4.279233 3.840995 3.857007 2.556991 2.447480 1.418036 5.743291 2.807942 0.000000 2.509340 3.823392 3.065295 4.918503 4.476840 5.219656 1.527635 5.398385 6.588747 0.000000 4.959812 5.142149 3.844974 4.366149 2.461842 2.843336 6.254150 1.410568 2.442197 6.731509 0.000000 5.151201 4.976079 4.363359 3.859619 2.840478 2.464245 6.574426 2.442097 1.410883 7.246239 1.415248 0.000000 2.952853 4.297170 3.468027 5.036092 4.594426 5.260470 2.557650 5.428202 6.516698 1.417959 6.653213 7.128933 0.000000 3.746829 5.002602 4.047580 6.206534 5.533321 6.427991 2.557325 6.287567 7.792665 1.416308 7.677290 8.344164 2.441061 0.000000 4.334390 5.704439 4.644898 6.377195 5.714364 6.482110 3.857557 6.333750 7.658734 2.457425 7.533778 8.130552 1.412030 2.820341 0.000000 4.914042 6.256746 5.097672 7.341054 6.499079 7.466155 3.860262 7.090438 8.775664 2.459779 8.458230 9.220714 2.823806 1.414321 2.444451 0.000000 5.154788 6.554950 5.350972 7.418227 6.581230 7.493761 4.372326 7.114816 8.720478 2.845497 8.397054 9.128503 2.451748 2.450082 1.415467 1.413733 0.000000 2.163391 1.120746 2.703311 2.189187 3.091904 2.888064 2.874890 4.370345 4.087143 4.329900 5.243278 5.126988 5.054506 5.303977 6.443302 6.644390 7.135288 0.000000 2.110425 1.105654 3.392619 2.180672 3.910681 3.482896 2.612117 5.324838 4.703623 3.966670 6.192184 5.933414 4.435410 5.132600 5.832842 6.381771 6.680481 1.794393 0.000000 2.108943 3.387491 1.105675 3.870874 2.163972 3.365155 2.706258 2.739553 4.543314 2.713577 4.108916 4.848276 2.898964 3.580118 3.858983 4.399782 4.520531 3.753405 4.204578 0.000000 2.151369 2.846494 1.124611 3.605463 2.161008 3.203411 2.683680 2.897324 4.411031 3.417658 4.201529 4.819711 4.162275 4.090574 5.284910 5.233770 5.748762 2.649728 3.778067 1.784697 0.000000 3.426824 2.182649 3.926847 1.107311 3.387602 2.170457 4.638399 4.566921 2.736018 5.881870 4.864835 4.114428 6.080208 7.131226 7.439310 8.324461 8.462671 2.467636 2.567576 4.895569 4.375869 0.000000 2.773456 2.161412 3.491636 1.107923 3.130209 2.158842 4.037854 4.370546 2.991783 4.952253 4.839081 4.278120 4.793125 6.330585 6.066858 7.346402 7.238241 3.086441 2.430930 4.172735 4.325139 1.782469 0.000000 2.092406 2.576305 3.384097 3.941232 4.588557 4.807049 1.108905 5.861105 6.200409 2.157769 7.047825 7.192873 2.995709 3.110568 4.267035 4.349967 4.820246 3.061956 2.222303 3.728164 3.653104 4.641952 4.041140 0.000000 2.165665 2.879736 2.712880 4.316458 4.125304 4.736770 1.121338 5.182895 6.132212 2.168901 6.483823 6.888836 3.452333 2.643952 4.617752 4.051717 4.861566 2.835087 3.104665 3.060387 2.453096 5.027708 4.780901 1.787270 0.000000 4.152985 4.865014 2.722895 4.724048 2.175703 3.442003 5.091097 1.097670 3.905610 5.274976 2.174432 3.436456 5.351639 5.958911 6.092742 6.639033 6.703165 4.930944 5.920960 2.577565 2.889648 5.510242 5.228875 6.083948 5.189655 0.000000 4.906418 4.207777 4.737448 2.752137 3.438624 2.174277 6.357812 3.905479 1.097545 7.297077 3.437012 2.175488 7.198640 8.559247 8.377322 9.577092 9.500258 4.474124 4.892861 5.481786 5.295407 2.554189 3.042574 6.655186 6.785764 5.003145 0.000000 5.932619 6.201368 4.714278 5.461866 3.452334 3.939068 7.158267 2.177696 3.438095 7.518094 1.095749 2.183436 7.409700 8.364223 8.164821 9.046563 8.958313 6.259146 7.262479 4.826380 4.978144 5.941551 5.912518 8.010985 7.338823 2.504307 4.346154 0.000000 6.216676 5.955234 5.459158 4.734583 3.936306 3.454762 7.652554 3.437800 2.178543 8.327419 2.183176 1.095842 8.161007 9.433719 9.129143 10.288872 10.154109 6.084419 6.867237 5.923937 5.891075 4.827289 5.085607 8.237756 7.968599 4.345037 2.506707 2.519742 0.000000 2.627025 3.817606 3.276992 4.291955 4.124328 4.569392 2.736515 5.046188 5.756217 2.164865 6.142200 6.449461 1.095868 3.426127 2.189604 3.919461 3.451576 4.734107 3.958052 2.883389 4.183531 5.340636 3.889407 3.054165 3.784210 5.169542 6.356745 6.962498 7.442538 0.000000 4.062066 5.140463 4.318174 6.481092 5.839730 6.733570 2.758630 6.600025 8.112784 2.178084 8.002291 8.675101 3.436492 1.097670 3.917986 2.178743 3.442823 5.219295 5.262755 4.035518 4.080834 7.309923 6.758457 3.269632 2.392154 6.254752 8.874618 8.687400 9.769983 4.330551 0.000000 4.988613 6.301337 5.275787 6.762641 6.137374 6.819522 4.732248 6.674752 7.877219 3.448043 7.752483 8.302068 2.176088 3.916542 1.096217 3.438676 2.180205 7.138498 6.423605 4.465951 6.043307 7.830120 6.306518 5.079697 5.582510 6.477806 8.554328 8.340586 9.236682 2.523770 5.014178 0.000000 5.865064 7.171311 5.971208 8.319636 7.394745 8.419156 4.734513 7.911141 9.729126 3.449878 9.292789 10.125378 3.919907 2.178731 3.439612 1.096117 2.179765 7.456991 7.291170 5.279136 5.961471 9.278375 8.382512 5.201856 4.734911 7.369080 10.556657 9.824285 11.194646 5.015507 2.505600 4.347042 0.000000 6.220889 7.629216 6.352908 8.439501 7.522722 8.462151 5.468218 7.950325 9.640080 3.941471 9.193955 9.975677 3.445423 3.444244 2.183649 2.181390 1.095974 8.223109 7.750963 5.457742 6.752472 9.496999 8.212363 5.891629 5.936857 7.472344 10.431847 9.680050 10.973664 4.360658 4.348805 2.514639 2.513632 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,4,2,7,3,10,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3/rA:34NCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s7;s8;s9s11;s10;s10;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0406034 0.2335520 0.2115686 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= 9316 NPrTT= 47379 LenC2= 8425 LenP2D= 27810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.474888642116 -673.568489737959 -0.093601095843 -673.712944756068 -0.144455018109 -673.711894348055 0.001050408013 -673.716589650803 -0.004695302748 -673.716923175756 -0.000333524953 -673.716946034819 -0.000022859063 -673.716805569302 0.000140465517 -673.716805703027 -0.000000133724 -673.716805808166 -0.000000105140 -673.716805931477 -0.000000123310 -673.716805939400 -0.000000007923 -673.716805939626 -0.000000000226 -673.716805939673 -0.000000000047 -673.716805939647 0.000000000025 -673.716805940 15 6.700949726589e+02 -3.761428360914e+03 1.318842701353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 4160749568 MDV= 3941978402 LenX= 3941978402 LenY= 3941936345 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941996. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 3.23D+02 6.06D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 6.79D+01 1.45D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.73D-01 4.26D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 4.79D-05 5.35D-04. 61 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.34D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.11D-12 7.32D-08. 3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 6.78D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.614 -9.583 159.331 -18.977 1.104 132.698 347.598 -30.474 298.762 -52.987 4.920 263.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1618.700S 2017-04-29T15:15:03.000+02:00 -13.99128 -9.92494 -9.92061 -9.91957 -9.90980 -9.90748 -9.90716 -9.90321 -9.90188 -9.90148 -9.90132 -9.89885 -9.89854 -9.89760 -9.89702 -9.89648 -9.89555 -0.84817 -0.77533 -0.76791 -0.71073 -0.69363 -0.67925 -0.66848 -0.65276 -0.61854 -0.57887 -0.55491 -0.54026 -0.53595 -0.51787 -0.48612 -0.45682 -0.45362 -0.43323 -0.42021 -0.41099 -0.39700 -0.39551 -0.39047 -0.38033 -0.36940 -0.36361 -0.35902 -0.35646 -0.34832 -0.33742 -0.32759 -0.32241 -0.30974 -0.29848 -0.29543 -0.29295 -0.28217 -0.27871 -0.22165 -0.21735 -0.21384 -0.20686 -0.16655 -0.03489 -0.03416 -0.03194 -0.02606 0.07912 0.09366 0.09614 0.09671 0.10226 0.10477 0.11336 0.12021 0.12604 0.13521 0.13809 0.14303 0.14489 0.15068 0.15976 0.16145 0.16972 0.17235 0.17478 0.17696 0.18009 0.20061 0.20811 0.20957 0.21271 0.22392 0.22860 0.23503 0.24747 0.25330 0.26454 0.26803 0.27775 0.28647 0.29197 0.30077 0.30689 0.31652 0.31940 0.32015 0.32886 0.34393 0.34811 0.35035 0.35792 0.36279 0.36584 0.37383 0.37710 0.37906 0.38490 0.39772 0.39949 0.40392 0.41245 0.41496 0.41842 0.42001 0.42572 0.43034 0.43866 0.44415 0.45029 0.45504 0.46479 0.48365 0.49665 0.50279 0.52245 0.53185 0.55399 0.57080 0.57479 0.58497 0.58931 0.62016 0.63011 0.63395 0.63927 0.65368 0.67181 0.68564 0.71964 0.72745 0.74877 0.76166 0.77791 0.80470 0.85358 0.86934 0.89639 0.90874 0.91969 0.93095 0.93861 0.95715 0.96330 0.98672 0.98996 1.00221 1.01276 1.03641 1.04680 1.07125 1.07559 1.11158 1.11992 1.12345 1.15956 1.16199 1.17265 1.18871 1.21050 1.22907 1.26466 1.29991 1.33014 1.34427 1.41451 1.46697 1.49032 1.49774 1.59320 22.30881 22.36063 22.53126 22.54542 22.56119 22.57630 22.58700 22.62040 22.64208 22.66882 22.67593 22.69017 22.71169 22.71672 22.78183 22.79977 31.55127 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 N 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 -0.104485 -0.376649 -0.491295 -0.536027 0.269257 0.272499 -0.488997 -0.378621 -0.392672 0.447837 -0.248994 -0.245613 -0.376269 -0.448474 -0.231643 -0.221437 -0.245629 0.188666 0.213921 0.254818 0.196875 0.208713 0.232970 0.224404 0.188339 0.231702 0.231040 0.225681 0.225246 0.268454 0.231237 0.224846 0.223719 0.226581 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 N C C C C C C C C C C C C C C C C -0.104485 0.025938 -0.039602 -0.094344 0.269257 0.272499 -0.076254 -0.146920 -0.161632 0.447837 -0.023313 -0.020367 -0.107815 -0.217237 -0.006797 0.002282 -0.019048 0.00000 1.43428112e-02 3.14139468e-01 -2.52588938e-01 2.15613690e+02 -9.58336207e+00 1.59331270e+02 -1.89765496e+01 1.10420050e+00 1.32697602e+02 -14.7118 -0.0006 -0.0003 0.0002 4.2074 7.4290 31.4547 39.4159 44.5617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4515 39.3808 44.4743 100.6751 139.1923 185.7862 207.5720 249.8623 259.2022 300.8223 330.1464 386.4124 406.6469 425.0199 431.4032 456.3843 498.7812 503.0899 582.1457 592.6016 615.6462 639.6174 705.0589 712.6861 732.0468 742.5519 751.7705 801.0026 808.8239 846.7075 859.8225 867.4638 914.2348 929.6911 939.5016 973.5252 983.2856 984.2001 989.8544 991.9433 999.9449 1012.2671 1026.0974 1037.8026 1059.9451 1077.8688 1098.6071 1136.8340 1143.5252 1169.4937 1172.8376 1179.3529 1190.3968 1200.4469 1210.3527 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