Gaussian 09 GINC-KIMIK2023 CBGUSER 000299541 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2328999999998 0 1 AuxInfo=1/0/N:20,25,23,24,19,18,21,22,16,15,11,14,17,13,9,7,10,8,6,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:40O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;s5;s7s10;s1s8s10;s4s9;s2s8;s9;s13;s5;s15;s16s18;s14;s17;s17;s21;s22;s23s24;s3;s11;s5;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12500.inp" -scrdir="/scratch/" chk=000299541.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 000299541 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 12 14 6 9 26 7 13 10 17 28 7 8 11 12 14 13 15 11 12 27 16 20 18 29 19 30 21 22 19 31 32 33 34 35 23 36 24 37 25 38 25 39 40 1.2232 1.2369 1.3705 1.4099 1.0689 1.3232 1.3977 1.3874 1.4251 1.0372 1.4935 1.4053 1.4435 1.4425 1.4673 1.4215 1.4191 1.3593 1.5379 1.0964 1.4237 1.489 1.3804 1.0903 1.3789 1.0929 1.4158 1.4042 1.4188 1.0914 1.0908 1.104 1.1033 1.0982 1.3921 1.0881 1.3979 1.0917 1.4011 1.0904 1.3959 1.0905 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 10 10 17 3 3 7 4 4 6 6 6 12 3 3 13 5 5 11 7 7 10 1 1 8 4 4 9 2 2 8 9 9 18 13 13 19 5 5 21 15 15 19 16 16 18 14 14 14 33 33 34 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 3 3 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 26 26 13 17 28 28 7 8 8 6 11 11 12 14 14 13 15 15 11 12 12 10 27 27 8 10 10 9 16 16 8 20 20 18 29 29 19 30 30 21 22 22 19 31 31 18 32 32 33 34 35 34 35 35 23 36 36 24 37 37 25 38 38 25 39 39 24 40 40 121.5883 118.4277 119.9839 119.0552 128.8028 115.1767 115.9912 116.7556 121.5222 121.722 122.5852 119.6104 117.804 120.0323 120.1091 119.8581 118.4683 120.9542 120.5775 127.2934 111.8448 120.8535 121.899 115.8472 122.2535 125.7272 116.6335 117.639 121.5468 119.3939 119.0593 120.176 119.4432 120.3808 118.9385 119.9507 121.1107 119.665 118.4067 121.9283 116.2274 123.8129 119.9263 120.9555 120.1313 118.9133 120.8042 120.3094 118.8864 111.6797 111.7759 111.7807 104.3532 108.4565 108.4604 119.5632 120.58 119.856 119.5262 120.9358 119.5362 120.6107 119.6112 119.778 120.7743 119.2585 119.9669 119.5971 120.085 120.3178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 9 9 26 26 6 6 26 26 13 13 7 7 17 17 28 28 10 10 28 28 3 3 8 8 3 3 7 7 4 4 6 6 6 6 14 14 6 6 12 12 3 3 15 15 3 3 13 13 5 5 12 12 5 5 11 11 4 4 9 9 2 2 2 8 8 8 9 9 29 29 13 13 30 30 5 5 22 22 5 5 21 21 15 15 31 31 17 17 36 36 17 17 37 37 21 21 38 38 22 22 39 39 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 9 9 9 9 7 7 13 13 10 10 10 10 17 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 8 7 8 13 15 13 15 6 11 9 16 11 12 11 12 21 22 21 22 4 11 4 11 12 14 12 14 10 27 10 27 1 10 1 10 2 20 2 20 4 16 4 16 18 29 18 29 7 27 7 27 1 8 1 8 19 30 19 30 33 34 35 33 34 35 19 31 19 31 18 32 18 32 23 36 23 36 24 37 24 37 16 32 16 32 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 40 0.218 -179.6625 -179.91 0.2095 -0.0597 179.9098 -179.9298 0.0397 0.0085 -179.7586 0.1643 -179.9055 3.6214 -177.4281 -174.3116 4.6389 -161.9899 20.1214 15.929 -161.9597 -0.1988 179.5723 179.6815 -0.5474 179.4925 -0.2326 -0.382 179.8928 179.4949 -0.6954 -0.2832 179.5264 -177.8675 1.9393 1.8584 -178.3349 0.0798 -179.838 -179.6459 0.4364 -0.1429 179.9266 179.8875 -0.043 -179.9408 0.0454 0.028 -179.9857 -179.2098 0.9928 1.9249 -177.8725 -1.9718 178.2037 177.0557 -2.7688 -179.9031 0.1103 0.0289 -179.9577 121.6469 -121.8608 -0.0699 -58.4347 58.0576 179.8484 0.001 179.991 -179.9851 0.0049 -0.0004 -179.9943 179.9857 -0.0082 -178.4126 1.9232 -0.4366 179.8992 178.3759 -1.139 0.5612 -178.9537 -0.015 179.979 179.9949 -0.0111 0.0394 -179.8451 179.7061 -0.1784 -0.293 179.8957 179.2288 -0.5824 0.2298 -179.845 -179.8858 0.0393 -0.1026 179.9725 179.7074 -0.2176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 13436 LenP2D= 42271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00908 0.01083 0.01335 0.01456 0.01549 0.01566 0.01671 0.01719 0.01761 0.01763 0.01783 0.01798 0.01854 0.01930 0.01974 0.01977 0.01985 0.02048 0.02051 0.02089 0.02099 0.02109 0.02114 0.02126 0.02128 0.02143 0.02149 0.02150 0.02209 0.02225 0.02657 0.03209 0.04470 0.07373 0.07523 0.08368 0.10993 0.14710 0.15888 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16018 0.16069 0.16395 0.16666 0.21665 0.21924 0.21996 0.22004 0.22418 0.22683 0.23222 0.23480 0.23746 0.24427 0.24576 0.24679 0.24997 0.24999 0.25113 0.25368 0.26263 0.28974 0.30185 0.31118 0.33293 0.33412 0.33605 0.33891 0.34089 0.34481 0.34565 0.34652 0.34732 0.34751 0.34776 0.34801 0.35020 0.35132 0.36673 0.36806 0.37902 0.38633 0.39185 0.39965 0.40633 0.41211 0.41583 0.41714 0.41963 0.42245 0.42730 0.43579 0.44670 0.45244 0.45625 0.46024 0.47082 0.47430 0.48068 0.49822 0.50946 0.53679 0.57631 0.76517 0.92132 1.08897 RFO step: Lambda=-1.94200726D-07. 1 2 3 0.00134764 0.00000133 0.00000000 0.00000072 0.00000005 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.43905 2.45869 2.59314 2.62278 2.03382 2.57135 2.61862 2.60415 2.67050 1.96039 2.77928 2.70876 2.70374 2.75087 2.78253 2.72891 2.68340 2.63020 2.86866 2.06027 2.69997 2.85431 2.65015 2.07018 2.64498 2.06727 2.69215 2.68788 2.70147 2.06921 2.06898 2.08653 2.08650 2.08100 2.66036 2.07255 2.66687 2.06344 2.67497 2.07018 2.67070 2.07059 2.06897 2.15106 1.93838 2.19369 2.07052 2.30718 1.92134 2.05461 2.04053 2.10493 2.13768 2.12918 2.07782 2.07618 2.06293 2.08611 2.13414 2.04589 2.12492 2.11237 2.23772 1.92830 2.11651 2.10669 2.02753 2.14834 2.18031 2.03728 2.06558 2.12913 2.08813 2.06592 2.09492 2.05461 2.13365 2.07880 2.09128 2.11311 2.10013 2.05238 2.13068 2.04403 2.16102 2.07724 2.10609 2.08885 2.08824 2.10306 2.09478 2.08535 1.93721 1.93907 1.89295 1.82892 1.93245 1.93337 2.10384 2.08273 2.09656 2.09201 2.10832 2.08173 2.10136 2.08514 2.09668 2.11230 2.07759 2.09323 2.07944 2.10152 2.10219 0.00706 -3.12476 3.13782 0.00600 0.00188 3.14104 -3.12727 0.01190 0.00684 -3.13603 0.00282 3.14126 0.12478 -3.05582 -3.02898 0.07360 -2.79298 0.39477 0.36153 -2.73391 -0.01177 3.13110 3.11985 -0.02046 3.13839 -0.00073 0.00712 -3.13199 -3.14032 -0.03588 0.00003 3.10447 -3.11208 0.02395 0.02696 -3.12019 -0.00426 3.13884 3.13992 -0.00017 -0.00728 3.13743 3.13673 -0.00175 -3.13840 0.00272 0.00067 -3.14139 3.13082 0.02902 0.03198 -3.06981 -0.01374 3.13295 3.09199 -0.04450 -3.13691 0.00388 0.00164 -3.14075 2.11386 -2.14165 -0.01274 -1.02921 0.99848 3.12738 0.00053 3.14158 -3.14058 0.00047 -0.00049 3.14114 -3.14124 0.00039 -3.11209 0.03994 -0.01434 3.13768 3.11244 0.02208 0.01783 -3.07254 -0.00064 3.14092 3.14150 -0.00013 -0.00143 -3.13773 3.12965 -0.00665 -0.00574 -3.13524 3.08541 -0.04409 0.01364 -3.13595 -3.13328 0.00032 -0.01008 3.13951 3.11931 -0.01428 0.00014 -0.00020 -0.00002 0.00002 -0.00018 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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-0.00008 -0.00007 -0.00028 -0.00024 -0.00023 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00011 0.00028 -0.00012 0.00005 -0.00023 -0.00013 0.00001 0.00011 0.00005 0.00002 0.00001 -0.00002 0.00020 0.00006 0.00003 -0.00011 0.00001 0.00022 -0.00009 0.00011 -0.00018 -0.00018 -0.00003 -0.00004 0.00007 0.00007 -0.00014 -0.00013 0.00019 -0.00025 -0.00006 0.00008 -0.00094 0.00001 -0.00002 -0.00001 0.00007 0.00004 0.00005 -0.00020 -0.00003 -0.00011 0.00006 0.00003 -0.00007 0.00007 -0.00016 -0.00001 -0.00002 0.00012 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00014 0.00052 -0.00065 0.00003 -0.00028 -0.00001 0.00030 -0.00010 0.00005 0.00005 0.00002 0.00000 -0.00002 -0.00006 0.00006 0.00000 -0.00010 0.00005 0.00005 -0.00003 0.00010 -0.00006 -0.00004 0.00011 -0.00006 -0.00013 0.00000 0.00013 0.00000 0.00003 -0.00004 0.00001 0.00009 -0.00009 -0.00003 0.00013 -0.00010 -0.00001 0.00007 -0.00006 0.00011 -0.00019 0.00006 0.00001 -0.00009 0.00008 0.00002 -0.00007 0.00005 -0.00003 0.00005 -0.00011 0.00007 -0.00003 0.00006 -0.00007 0.00003 0.00004 0.00001 -0.00013 0.00011 0.00002 -0.00002 0.00000 -0.00007 0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00007 0.00007 -0.00005 0.00009 0.00002 0.00004 -0.00001 0.00001 -0.00006 -0.00026 0.00001 -0.00008 -0.00085 -0.00064 -0.00007 0.00015 0.00239 0.00264 0.00156 0.00181 0.00009 0.00028 -0.00005 0.00014 -0.00031 -0.00015 -0.00016 0.00000 0.00016 0.00049 -0.00003 0.00030 0.00016 0.00008 -0.00001 -0.00008 -0.00010 0.00010 0.00007 0.00027 0.00001 0.00010 -0.00001 0.00008 -0.00007 -0.00003 -0.00005 -0.00002 0.00018 -0.00018 -0.00005 -0.00041 -0.00024 -0.00017 -0.00005 0.00002 0.00004 0.00004 -0.00005 -0.00005 -0.00021 -0.00011 -0.00007 -0.00040 -0.00030 -0.00027 -0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00012 0.00020 -0.00013 -0.00005 -0.00012 -0.00004 0.00013 0.00021 0.00004 0.00002 0.00000 -0.00002 0.00009 -0.00004 0.00001 -0.00013 -0.00010 -0.00001 -0.00018 -0.00009 -0.00005 -0.00003 0.00008 0.00011 0.00006 0.00003 -0.00003 -0.00006 2.43924 2.45844 2.59308 2.62286 2.03288 2.57136 2.61860 2.60414 2.67057 1.96043 2.77934 2.70855 2.70371 2.75076 2.78259 2.72894 2.68333 2.63027 2.86850 2.06026 2.69995 2.85443 2.65016 2.07018 2.64499 2.06727 2.69208 2.68788 2.70140 2.06921 2.06898 2.08654 2.08648 2.08097 2.66038 2.07252 2.66683 2.06346 2.67494 2.07017 2.67071 2.07058 2.06896 2.15120 1.93890 2.19303 2.07055 2.30690 1.92133 2.05491 2.04043 2.10498 2.13773 2.12920 2.07782 2.07616 2.06287 2.08617 2.13414 2.04579 2.12496 2.11243 2.23769 1.92840 2.11645 2.10665 2.02764 2.14828 2.18018 2.03728 2.06571 2.12914 2.08817 2.06588 2.09493 2.05470 2.13356 2.07877 2.09141 2.11301 2.10012 2.05245 2.13062 2.04415 2.16083 2.07730 2.10610 2.08876 2.08832 2.10308 2.09471 2.08540 1.93719 1.93912 1.89283 1.82899 1.93242 1.93343 2.10377 2.08276 2.09660 2.09202 2.10819 2.08184 2.10137 2.08512 2.09668 2.11224 2.07765 2.09324 2.07948 2.10150 2.10217 0.00699 -3.12469 3.13777 0.00609 0.00190 3.14108 -3.12727 0.01191 0.00678 -3.13629 0.00284 3.14118 0.12393 -3.05646 -3.02905 0.07374 -2.79059 0.39741 0.36309 -2.73210 -0.01168 3.13138 3.11980 -0.02032 3.13808 -0.00088 0.00696 -3.13199 -3.14016 -0.03539 0.00000 3.10478 -3.11193 0.02403 0.02695 -3.12028 -0.00436 3.13894 3.13999 0.00010 -0.00727 3.13753 3.13672 -0.00167 -3.13847 0.00269 0.00062 -3.14141 3.13100 0.02885 0.03193 -3.07022 -0.01398 3.13278 3.09194 -0.04448 -3.13687 0.00392 0.00159 -3.14080 2.11365 -2.14176 -0.01281 -1.02961 0.99817 3.12712 0.00053 -3.14157 -3.14063 0.00046 -0.00049 3.14116 -3.14125 0.00040 -3.11197 0.04014 -0.01447 3.13764 3.11232 0.02203 0.01796 -3.07233 -0.00060 3.14094 3.14150 -0.00015 -0.00134 -3.13777 3.12965 -0.00678 -0.00583 -3.13524 3.08523 -0.04418 0.01359 -3.13597 -3.13319 0.00043 -0.01003 3.13954 3.11928 -0.01434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000024 0.008021 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.203584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 12 14 6 9 26 7 13 10 17 28 7 8 11 12 14 13 15 11 12 27 16 20 18 29 19 30 21 22 19 31 32 33 34 35 23 36 24 37 25 38 25 39 40 1.2907 1.3011 1.3722 1.3879 1.0763 1.3607 1.3857 1.3781 1.4132 1.0374 1.4707 1.4334 1.4308 1.4557 1.4725 1.4441 1.42 1.3918 1.518 1.0903 1.4288 1.5104 1.4024 1.0955 1.3997 1.094 1.4246 1.4224 1.4296 1.095 1.0949 1.1041 1.1041 1.1012 1.4078 1.0967 1.4112 1.0919 1.4155 1.0955 1.4133 1.0957 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 7 10 10 17 3 3 7 4 4 6 6 6 12 3 3 13 5 5 11 7 7 10 1 1 8 4 4 9 2 2 8 9 9 18 13 13 19 5 5 21 15 15 19 16 16 18 14 14 14 33 33 34 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 3 3 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 26 26 13 17 28 28 7 8 8 6 11 11 12 14 14 13 15 15 11 12 12 10 27 27 8 10 10 9 16 16 8 20 20 18 29 29 19 30 30 21 22 22 19 31 31 18 32 32 33 34 35 34 35 35 23 36 36 24 37 37 25 38 38 25 39 39 24 40 40 123.2467 111.0612 125.689 118.6318 132.1915 110.0847 117.7204 116.9136 120.6038 122.4802 121.9932 119.0505 118.9563 118.1971 119.5252 122.2775 117.2208 121.7488 121.0302 128.212 110.4836 121.2669 120.7042 116.1686 123.0907 124.9226 116.7277 118.349 121.9903 119.6411 118.3684 120.0301 117.7207 122.2491 119.1065 119.8214 121.0721 120.3284 117.5925 122.0791 117.1145 123.8171 119.0168 120.6701 119.6824 119.6475 120.4963 120.0221 119.4815 110.9942 111.1008 108.4579 104.7897 110.7214 110.7737 120.5413 119.3317 120.1243 119.8634 120.7978 119.2746 120.3988 119.4696 120.1309 121.026 119.0373 119.9331 119.1432 120.4084 120.4467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 26 26 6 6 26 26 13 13 7 7 17 17 28 28 10 10 28 28 3 3 8 8 3 3 7 7 4 4 6 6 6 6 14 14 6 6 12 12 3 3 15 15 3 3 13 13 5 5 12 12 5 5 11 11 4 4 9 9 2 2 2 8 8 8 9 9 29 29 13 13 30 30 5 5 22 22 5 5 21 21 15 15 31 31 17 17 36 36 17 17 37 37 21 21 38 38 22 22 39 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 9 9 9 9 7 7 13 13 10 10 10 10 17 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 8 7 8 13 15 13 15 6 11 9 16 11 12 11 12 21 22 21 22 4 11 4 11 12 14 12 14 10 27 10 27 1 10 1 10 2 20 2 20 4 16 4 16 18 29 18 29 7 27 7 27 1 8 1 8 19 30 19 30 33 34 35 33 34 35 19 31 19 31 18 32 18 32 23 36 23 36 24 37 24 37 16 32 16 32 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 0.4045 -179.0356 179.7838 0.3436 0.1077 179.9685 -179.1791 0.6817 0.3917 -179.6815 0.1617 179.9808 7.1494 -175.0858 -173.5479 4.2169 -160.0257 22.6186 20.7141 -156.6415 -0.6743 179.3988 178.7544 -1.1724 179.8164 -0.0416 0.4082 -179.4497 -179.9271 -2.0557 0.0019 177.8733 -178.3093 1.3722 1.5445 -178.774 -0.244 179.8421 179.9041 -0.0098 -0.417 179.7616 179.7212 -0.1002 -179.8171 0.1559 0.0385 -179.9885 179.3825 1.6629 1.8323 -175.8873 -0.7875 179.5049 177.1579 -2.5497 -179.7316 0.2224 0.0941 -179.9519 121.1151 -122.7074 -0.7299 -58.9691 57.2085 179.1859 0.0306 -180.0005 -179.9421 0.0269 -0.0279 179.9741 -179.9798 0.0222 -178.3094 2.2882 -0.8216 179.776 178.3297 1.2649 1.0213 -176.0435 -0.0365 179.9616 179.9946 -0.0074 -0.0821 -179.7788 179.3156 -0.3812 -0.3286 -179.6358 176.7811 -2.5261 0.7818 -179.6764 -179.5235 0.0183 -0.5778 179.8806 178.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:20,25,23,24,19,18,21,22,16,15,11,14,17,13,9,7,10,8,6,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:40O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;s5;s7s10;s1s8s10;s4s9;s2s8;s9;s13;s5;s15;s16s18;s14;s17;s17;s21;s22;s23s24;s3;s11;s5;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134172 0.000000 4.788863 2.533893 0.000000 5.452931 5.141040 2.825220 0.000000 2.610080 6.045011 5.609903 4.851948 0.000000 3.614021 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AuxInfo=1/0/N:20,25,23,24,19,18,21,22,16,15,11,14,17,13,9,7,10,8,6,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:40O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;s5;s7s10;s1s8s10;s4s9;s2s8;s9;s13;s5;s15;s16s18;s14;s17;s17;s21;s22;s23s24;s3;s11;s5;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283245 0.000000 4.864284 2.515118 0.000000 5.556646 5.149254 2.813686 0.000000 2.584504 6.095455 5.592752 4.895033 0.000000 3.692723 2.832564 1.372231 2.476918 4.220649 0.000000 4.196966 4.303239 2.423452 1.360697 3.768187 1.470733 0.000000 2.436412 2.403843 2.437304 3.788677 3.722821 1.433412 2.545963 0.000000 6.106753 3.767098 1.387915 2.475036 6.447920 2.428505 2.802937 3.732203 0.000000 2.394305 4.957006 4.225008 3.680528 1.378056 2.854910 2.453147 2.553834 5.074942 0.000000 3.666252 5.156582 3.725818 2.406087 2.491817 2.499531 1.430760 2.933595 4.233522 1.391842 0.000000 1.290691 3.737892 3.744721 4.271924 2.380662 2.479031 2.911353 1.455696 4.907459 1.518031 2.536709 0.000000 6.368393 4.932641 2.417693 1.385716 6.114057 2.804111 2.361933 4.237407 1.444075 4.814973 3.671728 5.087746 0.000000 2.986895 1.301082 2.859402 4.987202 4.944973 2.510589 3.880152 1.472454 4.244147 3.929207 4.405375 2.564460 5.127489 0.000000 7.316969 4.276289 2.452915 3.767112 7.845222 3.726112 4.222569 4.888331 1.419996 6.468545 5.653260 6.179258 2.493160 5.079608 0.000000 7.773741 6.203696 3.716511 2.433089 7.327672 4.232483 3.669615 5.665726 2.467261 6.090664 4.839095 6.487703 1.428765 6.512496 2.855216 0.000000 3.947483 7.453983 6.713486 5.503475 1.413167 5.361102 4.610680 5.059475 7.400287 2.551843 3.191242 3.775667 6.834646 6.335497 8.818702 7.894692 0.000000 8.534119 5.678423 3.716119 4.232238 8.785230 4.861699 5.036579 6.137411 2.433203 7.429604 6.435463 7.340594 2.846602 6.450512 1.402397 2.456324 9.623635 0.000000 8.734308 6.508789 4.209446 3.711784 8.558876 5.065607 4.815462 6.463899 2.822362 7.268349 6.094620 7.473054 2.453576 7.066242 2.460818 1.399662 9.213467 1.429557 0.000000 2.800014 2.408837 4.369754 6.365271 5.256821 3.909375 5.157221 2.612095 5.753703 4.572569 5.391256 3.056152 6.613035 1.510433 6.542233 8.009818 6.661293 7.927063 8.575376 0.000000 4.563462 8.461517 7.954249 6.854057 2.421103 6.588272 5.936019 6.115784 8.707870 3.743275 4.531079 4.728417 8.180268 7.267716 10.122245 9.242479 1.424625 10.958089 10.561965 7.360119 0.000000 5.033184 8.046104 6.911802 5.204487 2.501500 5.645533 4.608824 5.668156 7.366725 3.163884 3.235280 4.592090 6.575547 7.051246 8.770752 7.452139 1.422363 9.406090 8.818759 7.590176 2.453260 0.000000 5.960608 9.809840 9.146974 7.754050 3.721886 7.796515 6.990485 7.438574 9.791594 4.978963 5.561107 6.081474 9.122094 8.636552 11.211318 10.063882 2.459629 11.949137 11.426481 8.759006 1.407801 2.830180 0.000000 6.325469 9.456889 8.261857 6.350120 3.771747 7.022336 5.910554 7.077377 8.627498 4.560140 4.571370 5.976370 7.723381 8.457047 10.015215 8.458050 2.452294 10.552222 9.846483 8.953261 2.816280 1.411247 2.439174 0.000000 6.730343 10.266205 9.292316 7.543631 4.259082 7.994120 6.988697 7.865154 9.764622 5.320060 5.586924 6.620174 8.927972 9.174234 11.171672 9.718563 2.848025 11.772359 11.108359 9.484823 2.449980 2.458652 1.415533 1.413273 0.000000 4.874443 1.576737 1.076253 3.883647 6.073296 2.025538 3.352931 2.499303 2.197155 4.760184 4.523200 3.946753 3.438122 2.313051 2.783050 4.650976 7.306404 4.172555 4.936547 3.759435 8.472748 7.651097 9.735839 9.034521 9.995963 0.000000 4.574637 6.206260 4.568551 2.581234 2.844702 3.466060 2.147460 4.021575 4.825236 2.186968 1.090250 3.547222 3.963314 5.492395 6.217678 4.890080 3.044015 6.808186 6.242941 6.468998 4.382868 2.681204 5.186503 3.862155 4.982699 5.458112 0.000000 1.971080 5.998181 5.929892 5.664783 1.037396 4.580225 4.431038 3.764870 6.940946 1.989245 3.316349 2.310969 6.790926 4.753920 8.295741 8.077318 2.106439 9.339986 9.243937 4.768695 2.598075 3.384388 3.991023 4.537779 4.793004 6.242249 3.824381 0.000000 7.423599 3.848116 2.704879 4.653537 8.293173 4.075529 4.876206 5.000131 2.182584 6.920879 6.284195 6.396768 3.482293 4.866562 1.095490 3.950687 9.375722 2.180056 3.460290 6.232303 10.638848 9.452785 11.800021 10.749630 11.859419 2.589590 6.969427 8.625359 0.000000 8.182116 7.093358 4.579150 2.631294 7.386632 4.853343 3.986859 6.266233 3.448365 6.263414 4.916400 6.894496 2.164718 7.266285 3.948865 1.093953 7.762639 3.461672 2.186814 8.734122 9.092086 7.157785 9.780924 8.023719 9.306144 5.577786 4.721880 8.228337 5.044263 0.000000 9.471493 6.305429 4.611310 5.327068 9.842890 5.839135 6.109864 7.048518 3.427806 8.479511 7.517384 8.311736 3.941500 7.209167 2.164838 3.441801 10.706794 1.094979 2.188889 8.642964 12.037741 10.497586 13.040210 11.641887 12.866544 4.897199 7.903094 10.367106 2.510055 4.363228 0.000000 9.787722 7.585318 5.304301 4.596152 9.487360 6.136744 5.789237 7.544458 3.917110 8.231500 7.001840 8.517474 3.446847 8.160792 3.444576 2.165925 10.054422 2.186988 1.094859 9.669687 11.400235 9.561648 12.191105 10.501347 11.785485 6.017354 7.036992 10.215944 4.356405 2.528532 2.510029 0.000000 2.525512 3.150006 4.878074 6.626159 5.010188 4.265511 5.374057 2.921522 6.244714 4.492885 5.432980 3.026655 6.993253 2.166922 7.108853 8.397495 6.392698 8.467798 9.039551 1.104143 6.934622 7.457151 8.341037 8.778546 9.180908 4.375820 6.467983 4.416756 6.862461 9.059930 9.218994 10.128373 0.000000 2.516197 3.160010 4.882690 6.630231 4.972032 4.261276 5.369021 2.911713 6.255726 4.460343 5.416040 3.005110 7.004363 2.168245 7.124480 8.413469 6.325923 8.487126 9.059007 1.104126 6.984559 7.258457 8.354947 8.585433 9.083931 4.383219 6.462957 4.409193 6.877485 9.075573 9.240321 10.149929 1.749467 0.000000 3.888465 2.466671 4.824926 7.118886 6.357470 4.642691 5.997510 3.498313 6.163046 5.640512 6.379156 4.130844 7.189900 2.132447 6.742523 8.537806 7.761874 8.144765 8.948642 1.101220 8.449043 8.676152 9.848513 10.044394 10.584030 4.016239 7.465841 5.859422 6.259032 9.346986 8.746835 10.032446 1.814456 1.815014 0.000000 4.198784 8.300566 8.097414 7.335694 2.623735 6.734594 6.293250 6.059771 8.977842 3.954788 4.964772 4.628600 8.601159 7.056444 10.369256 9.749635 2.182473 11.300154 11.020738 6.950935 1.096746 3.445576 2.175903 3.913016 3.443808 8.496940 5.014247 2.375515 10.792762 9.696035 12.359770 11.909686 6.408492 6.584398 8.009929 0.000000 5.083272 7.564076 6.210444 4.352508 2.778080 5.029914 3.891745 5.264818 6.550181 2.959942 2.659122 4.408200 5.699298 6.685277 7.928636 6.526558 2.192220 8.503921 7.885186 7.400446 3.450404 1.091924 3.920816 2.165865 3.438839 7.015002 2.018088 3.756433 8.653120 6.227820 9.589219 8.611942 7.404264 7.104712 8.452967 4.358429 0.000000 6.609715 10.611723 10.089067 8.785880 4.588072 8.729997 7.988839 8.278418 10.780759 5.896133 6.566180 6.882163 10.146708 9.402595 12.198646 11.102981 3.447908 12.963667 12.461082 9.396267 2.167819 3.925643 1.095490 3.435464 2.181895 10.631375 6.230456 4.680011 12.758024 10.824562 14.052064 13.230831 8.896822 8.978063 10.466842 2.497185 5.016168 0.000000 7.189309 10.027121 8.625873 6.479848 4.661568 7.471881 6.249694 7.696131 8.837958 5.260709 5.029204 6.718040 7.814443 9.109302 10.181963 8.389906 3.439773 10.591104 9.773165 9.718052 3.911899 2.166401 3.434632 1.095709 2.177916 9.467750 4.185400 5.496989 10.984742 7.844607 11.666047 10.337827 9.619386 9.357061 10.794397 5.008638 2.477391 4.345433 0.000000 7.813281 11.351663 10.320132 8.450948 5.353784 9.039977 7.983537 8.950422 10.734414 6.402342 6.602725 7.714304 9.831905 10.266771 12.130956 10.538532 3.942870 12.669717 11.935375 10.574246 3.442767 3.449914 2.184339 2.182709 1.094854 11.050079 5.924723 5.867175 12.852899 10.049334 13.761340 12.556916 10.261935 10.158381 11.672807 4.349203 4.339451 2.519619 2.514863 0.000000 0.3540922 0.1244609 0.0927471 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 13392 LenP2D= 42015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1084.04128205171 -1084.15538442034 -0.114102368633 -1084.25666673397 -0.101282313626 -1081.85045611085 2.406210623118 -1084.16385084879 -2.313394737945 -1084.23677595479 -0.072925106001 -1084.43873940400 -0.201963449210 -1084.44930329824 -0.010563894231 -1084.45395906944 -0.004655771201 -1084.45457386529 -0.000614795855 -1084.45460189176 -0.000028026471 -1084.45461821255 -0.000016320784 -1084.45469395723 -0.000075744686 -1084.45469399762 -0.000000040384 -1084.45469419983 -0.000000202212 -1084.45469438126 -0.000000181437 -1084.45469449462 -0.000000113350 -1084.45469450019 -0.000000005572 -1084.45469450045 -0.000000000259 -1084.45469450055 -0.000000000104 -1084.45469450054 0.000000000006 -1084.45469450 21 1.080130142035e+03 -6.475039091667e+03 2.335759794402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28413778e-01 -8.85812089e-01 7.27450971e-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 8 8 7 7 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 0.049332126 0.068039071 -0.004479930 -0.074951853 0.001262455 -0.001754338 -0.019855493 -0.014504370 0.001212764 -0.014588018 -0.023370269 0.002701554 0.000717963 -0.006113120 0.001268176 -0.000416979 -0.007565464 0.000458068 0.011555592 0.028975952 -0.002687224 0.001841838 0.006008067 -0.000348455 -0.002771400 0.015606618 -0.001949286 0.012563338 0.028556200 -0.003697336 -0.015653233 -0.028368269 0.002669859 -0.021554247 -0.073613649 0.005476449 0.013992805 -0.005422079 0.000973074 0.051833753 -0.001312319 0.001557917 0.009013572 0.014287302 -0.001526724 0.015063675 -0.000277973 0.000268230 -0.010128456 0.021259128 0.001074352 -0.012483646 -0.010526244 0.001024753 -0.014405015 -0.007585399 0.000655316 0.010119470 0.019572356 -0.001471967 -0.002196356 0.001377692 -0.000768809 -0.009426542 -0.007041773 -0.002523839 0.010907947 0.003553773 0.002478063 -0.002465004 -0.009259234 -0.002546710 0.009074505 -0.006648084 0.000679353 0.019434116 -0.005374764 0.001042563 -0.008529705 0.004639951 0.002597639 -0.008786955 -0.003915853 0.000103905 -0.001821676 0.003365989 -0.000437254 0.001506584 0.000535447 -0.000037313 -0.002555332 0.000622989 -0.000120065 -0.000983512 -0.002738937 0.000321199 0.000471643 -0.001070095 -0.000355831 0.000956871 -0.001030510 0.000139929 -0.006613219 -0.001852838 -0.000095062 -0.000787122 0.005642007 0.001177282 0.005873998 -0.000413057 -0.003266518 0.003229437 0.001342450 0.000964173 -0.000605311 -0.003225435 -0.000993862 0.004089840 -0.003417715 0.000215903 0.074951853 0.015744912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.47613374891 -1084.47619818854 -0.000064439628 -1084.47619222427 0.000005964271 -1084.47619888380 -0.000006659537 -1084.47624449539 -0.000045611585 -1084.47624340132 0.000001094075 -1084.47624479956 -0.000001398244 -1084.47624499871 -0.000000199154 -1084.47624509195 -0.000000093241 -1084.47624509418 -0.000000002224 -1084.47624509438 -0.000000000197 -1084.47624509443 -0.000000000051 -1084.47624509440 0.000000000025 -1084.47624509 13 1.079196370055e+03 -6.441744798625e+03 2.319609162853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V -18.759841 -18.749860 -14.070502 -14.044253 -14.018937 -9.996228 -9.992249 -9.990086 -9.978326 -9.970529 -9.970382 -9.963385 -9.962690 -9.931837 -9.931216 -9.928261 -9.926821 -9.923603 -9.916296 -9.915829 -9.915716 -9.914446 -9.914050 -9.911114 -9.886861 -0.956492 -0.946596 -0.929256 -0.884055 -0.862706 -0.803543 -0.782420 -0.762526 -0.722382 -0.702240 -0.698369 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N 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 -0.223118 -0.300808 -0.422550 0.021158 -0.499410 0.218968 -0.081437 0.090922 0.313007 0.423639 -0.537259 -0.206477 0.030647 0.203051 -0.393551 -0.340458 0.484046 -0.211130 -0.224126 -0.768738 -0.454043 -0.312454 -0.196687 -0.248012 -0.255835 0.392582 0.239332 0.344929 0.251944 0.267927 0.238483 0.239653 0.257535 0.254028 0.239799 0.242124 0.223048 0.231875 0.232034 0.235363 0.00000 -9.99623 -9.99225 -9.99009 -9.97833 -9.97053 -9.97038 -9.96339 -9.96269 -9.93184 -9.93122 -9.92826 -9.92682 -9.92360 -9.91630 -9.91583 -9.91572 -9.91445 -9.91405 -9.91111 -9.88686 -0.95649 -0.94660 -0.92926 -0.88406 -0.86271 -0.80354 -0.78242 -0.76253 -0.72238 -0.70224 -0.69837 -0.68626 -0.67564 -0.66172 -0.62870 -0.60538 -0.59997 -0.57761 -0.56614 -0.55781 -0.52424 -0.51987 -0.51039 -0.49860 -0.48016 -0.46242 -0.45401 -0.44077 -0.43683 -0.43274 -0.42487 -0.41334 -0.40600 -0.40314 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.90523 0.78201 0.10468 0.05109 0.21637 0.43780 0.17228 0.51078 0.21705 0.47230 0.17494 0.51236 0.23339 0.51151 0.22283 0.51449 0.24872 0.51463 0.24783 0.50060 0.24327 0.50062 0.24368 0.50720 0.25505 0.51442 0.24637 0.51626 0.23921 0.51560 0.25471 0.51568 0.25589 0.51533 0.25258 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 O O N N 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 -0.276877 -0.343407 -0.416101 -0.004593 -0.487702 0.216090 0.020144 0.128296 0.300102 0.384625 -0.548174 -0.227021 0.011334 0.199791 -0.380908 -0.330514 0.455762 -0.210414 -0.226527 -0.740754 -0.436845 -0.344119 -0.195212 -0.226329 -0.253268 0.389921 0.272175 0.352759 0.254257 0.265661 0.236793 0.237538 0.256129 0.255693 0.237753 0.239210 0.244532 0.229693 0.228422 0.232086 0.00000 -2.31438863e-01 -9.66664518e-01 8.04218677e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5883 -2.4570 0.2044 2.5347 -114.4988 -142.4531 -149.7242 6.8537 1.0853 2.8994 21.0599 -6.8944 -14.1655 6.8537 1.0853 2.8994 18.0579 -14.2379 65.2992 16.5525 -68.3840 43.9691 9.0012 24.6040 23.0751 13.2767 -9137.0748 -3608.5921 -266.7993 174.0409 156.2452 21.1100 151.5837 32.3391 145.4994 -2254.7320 -2034.2005 -696.7806 90.7171 -47.8581 -31.5269 0 -1084.4762451 5.353E-9 4.752E-5 15.6575403,-5.1258344,-10.5317059,5.0955286,0.8068808,2.1556628 C01 [X(C20H15N3O2)] -0.2314389 -0.9666645 0.0804219 @ 0.000073824 0.000117732 0.000000091 0.000205669 -0.000018639 -0.000009431 0.000031908 0.000207597 -0.000027829 -0.000028472 -0.000007185 -0.000001278 0.000039398 0.000025235 -0.000036631 -0.000007201 0.000014117 -0.000012192 0.000015089 0.000016873 -0.000005550 0.000016213 0.000002407 -0.000009953 -0.000082223 0.000002243 -0.000000983 0.000018678 0.000054712 0.000014929 -0.000034151 -0.000032652 0.000022129 -0.000095998 -0.000193279 0.000001109 0.000056269 -0.000000225 0.000007357 -0.000227503 -0.000011271 0.000033129 0.000024157 0.000003021 0.000000599 -0.000009424 -0.000000637 -0.000000143 -0.000012863 -0.000025589 0.000032731 0.000003347 -0.000007325 0.000002183 -0.000000024 0.000009539 -0.000002711 0.000002737 -0.000005831 -0.000029562 -0.000004219 0.000020656 0.000001350 0.000013139 -0.000012033 -0.000012757 -0.000003418 -0.000015779 0.000006963 -0.000016469 -0.000007854 -0.000001183 0.000007460 0.000009324 -0.000001459 0.000030707 -0.000182287 0.000032732 -0.000003148 0.000006561 -0.000010142 -0.000023426 0.000015304 -0.000005545 -0.000010693 -0.000001576 -0.000000440 -0.000005675 -0.000001861 0.000000716 -0.000001269 0.000009226 -0.000001457 0.000003719 -0.000002823 0.000001558 0.000007033 0.000008604 0.000004759 0.000010151 0.000009911 0.000002501 0.000008390 -0.000007397 0.000004237 0.000000596 -0.000006022 -0.000001796 -0.000005213 0.000005086 0.000002322 0.000002397 0.000000657 -0.000002035 0.000002031 0.000000916 -0.000000946 -0.000001525 0.000000547 0.000002627 314.2328999999998 AuxInfo=1/0/N:20,25,23,24,19,18,21,22,16,15,11,14,17,13,9,7,10,8,6,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:40O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;s5;s7s10;s1s8s10;s4s9;s2s8;s9;s13;s5;s15;s16s18;s14;s17;s17;s21;s22;s23s24;s3;s11;s5;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000299541 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:20,25,23,24,19,18,21,22,16,15,11,14,17,13,9,7,10,8,6,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:40O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;s5;s7s10;s1s8s10;s4s9;s2s8;s9;s13;s5;s15;s16s18;s14;s17;s17;s21;s22;s23s24;s3;s11;s5;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13316.inp" -scrdir="/scratch/" chk=000299541-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 000299541 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000055 0.019993 0.007862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.740873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.4630157734 280 660 280 86 86 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 40 40 40 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 0 314.2328999999998 AuxInfo=1/0/N:20,25,23,24,19,18,21,22,16,15,11,14,17,13,9,7,10,8,6,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:40O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;s5;s7s10;s1s8s10;s4s9;s2s8;s9;s13;s5;s15;s16s18;s14;s17;s17;s21;s22;s23s24;s3;s11;s5;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283245 0.000000 4.864284 2.515118 0.000000 5.556647 5.149255 2.813686 0.000000 2.584504 6.095456 5.592752 4.895032 0.000000 3.692723 2.832565 1.372231 2.476919 4.220649 0.000000 4.196966 4.303239 2.423452 1.360697 3.768187 1.470733 0.000000 2.436412 2.403843 2.437305 3.788677 3.722821 1.433412 2.545963 0.000000 6.106752 3.767098 1.387915 2.475036 6.447920 2.428504 2.802936 3.732202 0.000000 2.394306 4.957006 4.225008 3.680527 1.378056 2.854910 2.453147 2.553833 5.074941 0.000000 3.666252 5.156582 3.725818 2.406087 2.491817 2.499530 1.430760 2.933595 4.233521 1.391841 0.000000 1.290690 3.737893 3.744722 4.271924 2.380662 2.479031 2.911353 1.455696 4.907458 1.518030 2.536709 0.000000 6.368393 4.932642 2.417693 1.385717 6.114057 2.804112 2.361934 4.237408 1.444075 4.814973 3.671728 5.087747 0.000000 2.986895 1.301082 2.859402 4.987203 4.944974 2.510589 3.880152 1.472454 4.244147 3.929207 4.405375 2.564461 5.127490 0.000000 7.316969 4.276289 2.452914 3.767112 7.845221 3.726112 4.222568 4.888331 1.419996 6.468544 5.653259 6.179257 2.493160 5.079608 0.000000 7.773741 6.203696 3.716510 2.433089 7.327672 4.232483 3.669615 5.665726 2.467261 6.090664 4.839095 6.487703 1.428764 6.512496 2.855216 0.000000 3.947483 7.453983 6.713486 5.503474 1.413167 5.361102 4.610680 5.059474 7.400286 2.551843 3.191242 3.775666 6.834646 6.335497 8.818702 7.894692 0.000000 8.534118 5.678423 3.716118 4.232238 8.785229 4.861699 5.036579 6.137411 2.433203 7.429603 6.435462 7.340594 2.846602 6.450512 1.402396 2.456324 9.623634 0.000000 8.734308 6.508790 4.209446 3.711784 8.558876 5.065608 4.815461 6.463900 2.822363 7.268348 6.094620 7.473054 2.453575 7.066242 2.460819 1.399662 9.213466 1.429557 0.000000 2.800014 2.408837 4.369754 6.365271 5.256821 3.909375 5.157221 2.612094 5.753702 4.572569 5.391255 3.056151 6.613036 1.510433 6.542233 8.009818 6.661292 7.927063 8.575376 0.000000 4.563462 8.461517 7.954249 6.854057 2.421103 6.588272 5.936019 6.115783 8.707870 3.743275 4.531079 4.728417 8.180268 7.267716 10.122245 9.242479 1.424626 10.958089 10.561964 7.360119 0.000000 5.033184 8.046105 6.911802 5.204487 2.501500 5.645533 4.608825 5.668156 7.366724 3.163884 3.235281 4.592090 6.575548 7.051246 8.770751 7.452139 1.422362 9.406090 8.818759 7.590176 2.453260 0.000000 5.960608 9.809841 9.146974 7.754049 3.721886 7.796515 6.990485 7.438574 9.791594 4.978963 5.561107 6.081473 9.122095 8.636552 11.211317 10.063882 2.459629 11.949137 11.426481 8.759005 1.407801 2.830180 0.000000 6.325468 9.456890 8.261857 6.350120 3.771746 7.022336 5.910554 7.077376 8.627497 4.560139 4.571370 5.976369 7.723382 8.457047 10.015214 8.458050 2.452293 10.552222 9.846483 8.953260 2.816279 1.411247 2.439174 0.000000 6.730343 10.266206 9.292317 7.543630 4.259082 7.994121 6.988698 7.865154 9.764622 5.320060 5.586925 6.620174 8.927973 9.174235 11.171671 9.718564 2.848026 11.772359 11.108359 9.484823 2.449981 2.458652 1.415534 1.413272 0.000000 4.874443 1.576737 1.076253 3.883647 6.073296 2.025538 3.352931 2.499303 2.197155 4.760184 4.523200 3.946754 3.438123 2.313051 2.783050 4.650976 7.306403 4.172555 4.936548 3.759434 8.472748 7.651097 9.735839 9.034521 9.995963 0.000000 4.574637 6.206260 4.568552 2.581234 2.844702 3.466060 2.147461 4.021575 4.825236 2.186968 1.090251 3.547222 3.963314 5.492395 6.217678 4.890081 3.044015 6.808186 6.242941 6.468998 4.382867 2.681204 5.186503 3.862155 4.982699 5.458112 0.000000 1.971080 5.998181 5.929893 5.664783 1.037396 4.580225 4.431039 3.764870 6.940946 1.989246 3.316349 2.310969 6.790927 4.753921 8.295741 8.077318 2.106439 9.339986 9.243937 4.768695 2.598075 3.384388 3.991023 4.537778 4.793005 6.242249 3.824381 0.000000 7.423599 3.848117 2.704879 4.653538 8.293173 4.075530 4.876206 5.000132 2.182584 6.920879 6.284195 6.396769 3.482293 4.866562 1.095490 3.950686 9.375722 2.180055 3.460290 6.232303 10.638848 9.452786 11.800021 10.749630 11.859419 2.589591 6.969427 8.625360 0.000000 8.182116 7.093358 4.579149 2.631294 7.386632 4.853343 3.986859 6.266233 3.448364 6.263414 4.916400 6.894496 2.164717 7.266285 3.948865 1.093952 7.762638 3.461671 2.186813 8.734121 9.092086 7.157785 9.780924 8.023719 9.306145 5.577786 4.721880 8.228337 5.044263 0.000000 9.471493 6.305430 4.611310 5.327069 9.842890 5.839135 6.109864 7.048518 3.427807 8.479511 7.517384 8.311736 3.941499 7.209167 2.164838 3.441801 10.706793 1.094979 2.188889 8.642964 12.037741 10.497586 13.040210 11.641887 12.866545 4.897200 7.903094 10.367106 2.510055 4.363228 0.000000 9.787723 7.585319 5.304301 4.596153 9.487361 6.136744 5.789237 7.544458 3.917111 8.231500 7.001840 8.517474 3.446847 8.160792 3.444576 2.165925 10.054422 2.186989 1.094859 9.669688 11.400235 9.561649 12.191105 10.501347 11.785486 6.017355 7.036993 10.215945 4.356405 2.528532 2.510029 0.000000 2.525512 3.150006 4.878075 6.626159 5.010188 4.265511 5.374057 2.921522 6.244713 4.492885 5.432980 3.026655 6.993254 2.166922 7.108853 8.397495 6.392699 8.467798 9.039551 1.104143 6.934622 7.457151 8.341037 8.778546 9.180909 4.375820 6.467984 4.416757 6.862462 9.059930 9.218995 10.128374 0.000000 2.516196 3.160010 4.882690 6.630231 4.972032 4.261275 5.369021 2.911713 6.255725 4.460343 5.416040 3.005111 7.004364 2.168245 7.124480 8.413469 6.325923 8.487126 9.059007 1.104126 6.984558 7.258457 8.354946 8.585433 9.083931 4.383219 6.462957 4.409193 6.877485 9.075572 9.240321 10.149929 1.749467 0.000000 3.888466 2.466671 4.824926 7.118887 6.357471 4.642691 5.997510 3.498314 6.163045 5.640512 6.379156 4.130845 7.189901 2.132447 6.742523 8.537806 7.761875 8.144765 8.948643 1.101221 8.449043 8.676153 9.848514 10.044394 10.584031 4.016239 7.465842 5.859422 6.259033 9.346986 8.746835 10.032447 1.814456 1.815015 0.000000 4.198785 8.300567 8.097415 7.335694 2.623736 6.734595 6.293251 6.059771 8.977842 3.954788 4.964773 4.628600 8.601159 7.056444 10.369256 9.749635 2.182474 11.300154 11.020738 6.950934 1.096746 3.445576 2.175903 3.913015 3.443808 8.496940 5.014247 2.375515 10.792762 9.696035 12.359771 11.909686 6.408492 6.584398 8.009930 0.000000 5.083272 7.564077 6.210445 4.352508 2.778079 5.029915 3.891745 5.264818 6.550180 2.959942 2.659122 4.408200 5.699299 6.685278 7.928635 6.526558 2.192220 8.503921 7.885186 7.400446 3.450404 1.091923 3.920816 2.165865 3.438839 7.015002 2.018088 3.756433 8.653121 6.227821 9.589220 8.611943 7.404264 7.104712 8.452968 4.358429 0.000000 6.609715 10.611724 10.089068 8.785880 4.588072 8.729998 7.988840 8.278418 10.780759 5.896134 6.566181 6.882163 10.146709 9.402596 12.198646 11.102982 3.447909 12.963667 12.461083 9.396267 2.167819 3.925643 1.095490 3.435464 2.181896 10.631375 6.230457 4.680011 12.758024 10.824563 14.052064 13.230832 8.896823 8.978063 10.466843 2.497185 5.016168 0.000000 7.189309 10.027121 8.625873 6.479847 4.661568 7.471881 6.249694 7.696131 8.837958 5.260709 5.029204 6.718040 7.814443 9.109303 10.181962 8.389906 3.439773 10.591104 9.773165 9.718051 3.911900 2.166401 3.434632 1.095709 2.177915 9.467750 4.185399 5.496989 10.984743 7.844607 11.666047 10.337828 9.619386 9.357060 10.794397 5.008638 2.477390 4.345433 0.000000 7.813281 11.351663 10.320133 8.450948 5.353784 9.039977 7.983537 8.950422 10.734414 6.402342 6.602726 7.714304 9.831906 10.266771 12.130955 10.538532 3.942871 12.669717 11.935374 10.574245 3.442767 3.449914 2.184339 2.182710 1.094854 11.050079 5.924723 5.867175 12.852900 10.049334 13.761340 12.556916 10.261935 10.158381 11.672807 4.349203 4.339451 2.519619 2.514864 0.000000 C20H15N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:20,25,23,24,19,18,21,22,16,15,11,14,17,13,9,7,10,8,6,12,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1,25.1/rA:40O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s3;s5;s7s10;s1s8s10;s4s9;s2s8;s9;s13;s5;s15;s16s18;s14;s17;s17;s21;s22;s23s24;s3;s11;s5;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540922 0.1244609 0.0927471 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= 16290 NPrTT= 84825 LenC2= 13392 LenP2D= 42015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1084.08300182804 -1084.09428510541 -0.011283277369 -1083.82301850051 0.271266604897 -1083.04217406782 0.780844432693 -1083.04215615552 0.000017912302 -1082.16645218197 0.875703973546 -1077.71959827439 4.446853907586 -1079.88412788914 -2.164529614751 -1083.74668019928 -3.862552310139 -1081.33110528520 2.415574914079 -1084.29329587117 -2.962190585972 -1084.44291471822 -0.149618847054 -1084.46294896712 -0.020034248896 -1084.47476592106 -0.011816953946 -1084.47600917035 -0.001243249290 -1084.47618035628 -0.000171185930 -1084.47624539854 -0.000065042258 -1084.47625374076 -0.000008342218 -1084.47625797945 -0.000004238693 -1084.47625825791 -0.000000278453 -1084.47625835555 -0.000000097642 -1084.47625837672 -0.000000021175 -1084.47625837857 -0.000000001849 -1084.47625837890 -0.000000000331 -1084.47625837900 -0.000000000100 -1084.47625837897 0.000000000031 -1084.47625838 26 1.079196179545e+03 -6.441744382811e+03 2.319608929114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943405. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.86D+03 5.08D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.25D+03 7.30D+00. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.28D+00 1.39D-01. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.00D-03 3.34D-03. 102 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.18D-07 4.37D-05. 23 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.43D-11 4.92D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 6.22D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 607 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 571.007 -54.653 313.551 6.001 -6.686 102.039 1380.091 -330.537 767.755 18.072 -18.530 165.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4632S 2018-04-19T20:57:35.000+02:00 -18.75984 -18.74986 -14.07050 -14.04425 -14.01894 -9.99623 -9.99225 -9.99009 -9.97833 -9.97053 -9.97039 -9.96339 -9.96269 -9.93184 -9.93122 -9.92826 -9.92682 -9.92360 -9.91630 -9.91583 -9.91572 -9.91445 -9.91406 -9.91112 -9.88686 -0.95649 -0.94660 -0.92926 -0.88406 -0.86271 -0.80354 -0.78242 -0.76253 -0.72238 -0.70224 -0.69837 -0.68626 -0.67564 -0.66172 -0.62871 -0.60538 -0.59997 -0.57761 -0.56614 -0.55781 -0.52424 -0.51987 -0.51040 -0.49860 -0.48016 -0.46242 -0.45402 -0.44077 -0.43683 -0.43274 -0.42488 -0.41334 -0.40600 -0.40314 -0.39869 -0.39238 -0.39159 -0.38728 -0.37836 -0.37496 -0.36280 -0.35250 -0.34737 -0.34364 -0.33949 -0.33658 -0.33308 -0.33145 -0.32390 -0.31287 -0.30874 -0.30262 -0.27305 -0.25151 -0.23604 -0.23352 -0.23285 -0.21725 -0.21051 -0.20857 -0.18431 -0.12612 -0.09306 -0.06078 -0.04809 -0.04710 -0.04003 0.00350 0.00394 0.07316 0.08203 0.08391 0.08729 0.09337 0.09690 0.11053 0.11825 0.11888 0.12196 0.12521 0.12635 0.13076 0.13225 0.13888 0.14397 0.15465 0.16369 0.16753 0.17529 0.17887 0.19003 0.19204 0.19456 0.20693 0.21101 0.21346 0.21897 0.22099 0.22962 0.23705 0.24083 0.24355 0.25284 0.25545 0.25947 0.26483 0.27010 0.27313 0.27594 0.28358 0.29103 0.29465 0.29778 0.30694 0.30883 0.31018 0.32006 0.32524 0.32729 0.33002 0.33129 0.33589 0.34217 0.34389 0.34774 0.35090 0.35501 0.35743 0.36562 0.37234 0.37505 0.37892 0.38448 0.39221 0.39290 0.39535 0.39654 0.39944 0.40783 0.41423 0.41735 0.42138 0.42257 0.43413 0.44323 0.44633 0.45160 0.46115 0.46229 0.47675 0.48183 0.48645 0.49273 0.49793 0.50369 0.52634 0.53689 0.55570 0.56520 0.57395 0.57583 0.58257 0.58807 0.59821 0.60035 0.61143 0.61499 0.61921 0.62370 0.62977 0.64186 0.64995 0.66345 0.67078 0.70026 0.71059 0.71124 0.71958 0.73997 0.75482 0.76686 0.79887 0.80982 0.85018 0.85360 0.88089 0.88553 0.89685 0.90915 0.91093 0.92003 0.92185 0.93518 0.95016 0.95413 0.97266 0.97746 0.98954 0.99964 1.00710 1.01324 1.03685 1.04178 1.05969 1.07201 1.08682 1.09011 1.11292 1.12184 1.13388 1.13835 1.15768 1.17194 1.18014 1.18705 1.21457 1.23585 1.26409 1.27365 1.28734 1.30135 1.38015 1.40197 1.42941 1.46649 1.48238 1.51434 1.56867 1.69005 1.74664 22.25144 22.29996 22.33486 22.52072 22.52928 22.53327 22.54601 22.55609 22.59410 22.60751 22.62609 22.63139 22.63962 22.64998 22.65271 22.66517 22.71930 22.75049 22.76224 22.77487 31.49832 31.53460 31.56324 41.54386 41.57322 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 O O N N 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 -0.276892 -0.343405 -0.416057 -0.004643 -0.487778 0.216028 0.020325 0.128234 0.300101 0.384621 -0.548190 -0.227021 0.011358 0.199816 -0.380947 -0.330480 0.455695 -0.210432 -0.226515 -0.740778 -0.436817 -0.344063 -0.195193 -0.226304 -0.253287 0.389911 0.272178 0.352762 0.254264 0.265651 0.236806 0.237528 0.256138 0.255706 0.237750 0.239221 0.244519 0.229686 0.228420 0.232085 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 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.276892 -0.343405 -0.026147 -0.004643 -0.135017 0.216028 0.020325 0.128234 0.300101 0.384621 -0.276012 -0.227021 0.011358 0.199816 -0.126683 -0.064829 0.455695 0.026374 0.011013 0.008816 -0.197596 -0.099544 0.034494 0.002116 -0.021202 0.00000 2.46627855e-01 -9.66399714e-01 1.78944329e-03 5.71007218e+02 -5.46532752e+01 3.13550712e+02 6.00074838e+00 -6.68550372e+00 1.02039123e+02 -7.3226 -3.3492 -0.0003 0.0005 0.0008 4.6776 31.3723 32.9290 54.9233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2968 32.9051 54.9227 63.1113 80.8620 98.2439 120.5884 161.4968 180.3801 183.7853 198.0445 216.2432 225.6353 279.8263 316.7328 322.9430 333.6267 349.3535 359.4121 390.7090 406.2279 463.9414 468.9783 475.1703 487.2201 504.2759 514.8314 552.2353 557.5790 566.4989 593.1102 604.8458 616.4689 622.7434 651.9438 692.2094 716.0231 718.9240 757.1631 765.0911 765.9987 770.4079 790.6263 795.5599 814.8076 824.1171 841.2865 867.9062 871.5826 890.7967 901.2507 905.3902 948.5625 956.4070 967.9286 985.2093 988.5146 990.2935 1002.7385 1017.2794 1026.6084 1027.5040 1093.5103 1118.3243 1120.1765 1165.7381 1166.2490 1173.6712 1189.9371 1192.0212 1227.4910 1240.8591 1255.7683 1267.0665 1282.2539 1318.1229 1331.2846 1359.1734 1365.7086 1382.7541 1387.1730 1388.1965 1398.5303 1414.7274 1435.7863 1439.7740 1462.0417 1472.5001 1474.0095 1495.6947 1507.6467 1528.4742 1554.4657 1556.0348 1595.6269 1597.9038 1606.6559 1613.6983 1636.7620 2718.1039 2999.3210 3081.8560 3124.8686 3125.7957 3135.0534 3136.2098 3147.0682 3147.7318 3162.8111 3166.9498 3176.7570 3182.9925 3198.2220 3309.8865 4.0672 5.9108 4.6741 4.2445 6.0615 5.2786 5.5360 5.2084 1.5737 2.0407 5.3155 7.4488 5.7534 5.1251 5.9815 5.7044 4.3750 5.4937 7.2337 6.7182 2.8973 6.1548 4.9355 3.3401 5.4442 6.7866 3.5739 3.6496 6.9197 5.9019 6.6805 6.6795 6.1313 3.2566 6.2134 1.9466 6.0662 6.2913 2.2012 2.1953 2.1625 2.4302 5.5377 2.7140 2.6519 1.6586 1.5640 1.6443 1.5518 4.6855 4.8880 1.4532 3.1337 1.3627 1.4030 5.1643 1.3295 1.3251 2.0310 2.0897 2.1719 1.7534 1.5676 1.6170 1.1303 2.4802 1.2490 1.0529 1.3409 2.3784 1.9998 2.0851 1.9422 3.3766 1.9863 4.4561 1.4369 3.2192 2.8892 5.6865 1.6710 3.8858 5.7613 1.4104 1.0489 2.3734 3.2302 3.0689 3.1489 3.2379 4.3960 5.4008 4.4167 3.8527 3.8087 2.7662 6.8182 6.0403 8.0483 1.0927 1.0360 1.0943 1.0871 1.1032 1.0875 1.0868 1.0900 1.0939 1.0951 1.0986 1.0999 1.0960 1.0912 1.0740 0.0023 0.0038 0.0083 0.0100 0.0234 0.0300 0.0474 0.0800 0.0302 0.0406 0.1228 0.2052 0.1726 0.2364 0.3535 0.3505 0.2869 0.3950 0.5505 0.6042 0.2817 0.7805 0.6396 0.4443 0.7614 1.0168 0.5581 0.6558 1.2675 1.1159 1.3846 1.4397 1.3729 0.7441 1.5560 0.5496 1.8324 1.9158 0.7435 0.7571 0.7476 0.8498 2.0395 1.0121 1.0373 0.6637 0.6522 0.7298 0.6945 2.1906 2.3392 0.7019 1.6613 0.7344 0.7744 2.9534 0.7654 0.7656 1.2032 1.2742 1.3486 1.0907 1.1044 1.1915 0.8356 1.9858 1.0009 0.8545 1.1187 1.9911 1.7753 1.8916 1.8045 3.1940 1.9242 4.5616 1.5005 3.5038 3.1751 6.4059 1.8944 4.4120 6.6392 1.6632 1.2740 2.8987 4.0681 3.9205 4.0310 4.2678 5.8872 7.4340 6.2880 5.4962 5.7133 4.1613 10.3697 9.2674 12.7036 4.7565 5.4912 6.1238 6.2544 6.3506 6.2977 6.2980 6.3606 6.3860 6.4541 6.4921 6.5401 6.5423 6.5759 6.9321 0.3631 0.6271 0.1761 0.6379 0.1249 3.3662 1.5673 2.7803 0.8807 1.1471 0.8856 4.3704 0.9830 2.0049 12.3952 2.5197 6.0317 0.2939 1.0204 4.3264 0.3073 8.9411 5.3224 5.1159 3.4281 1.8416 24.9319 0.1495 26.7461 8.9395 15.7171 17.1934 12.3843 0.9479 15.8835 38.8679 4.9899 2.2135 32.0028 43.5331 14.3521 67.9586 2.0039 34.0353 18.1965 12.8466 19.3239 35.4628 1.9442 7.2336 14.7926 7.3958 1.1294 1.2305 1.1174 0.4669 0.4493 0.0789 34.3517 9.5200 5.7765 9.2240 12.3568 12.1099 85.1083 9.7845 22.7506 0.6917 3.3741 2.4009 52.5390 2.8488 5.5576 7.5948 15.0956 82.1735 21.7919 91.7423 121.9214 13.2775 67.0201 41.4501 17.0763 36.1973 16.9036 34.6800 3.0485 3.7785 7.0945 52.9799 1158.5341 37.0346 108.5639 57.1524 89.2604 235.5284 417.0404 27.8978 342.3224 373.0453 2.8835 4.5546 9.1613 28.5734 0.6385 0.9560 6.3089 23.4358 16.3039 46.9744 30.2527 2.9708 4.8525 115.7464 8 8 7 7 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 -0.01 -0.05 0.00 -0.02 0.00 -0.03 0.01 0.00 0.00 0.05 -0.01 0.01 0.01 -0.05 0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.00 -0.02 -0.02 0.03 0.01 0.01 0.01 -0.05 -0.01 0.03 -0.04 -0.01 0.00 -0.04 -0.01 0.04 0.00 0.02 -0.02 -0.01 -0.04 0.03 0.03 0.02 0.06 0.01 0.04 -0.01 -0.02 0.00 0.04 0.04 0.04 0.06 0.03 0.05 -0.03 -0.02 -0.06 -0.04 0.11 0.19 -0.03 -0.10 -0.19 -0.08 0.16 0.19 -0.07 -0.05 -0.19 -0.09 0.08 0.00 0.00 0.01 -0.01 0.05 -0.05 -0.01 0.03 -0.04 0.03 0.02 0.04 0.02 0.07 0.00 0.04 0.04 0.05 0.06 0.07 0.04 0.07 -0.04 -0.04 -0.05 -0.03 -0.01 -0.05 -0.04 -0.01 -0.08 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