Gaussian 09 GINC-KIMIK2024 CBGUSER 000292265 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:9,5,19,18,16,17,14,15,12,13,10,11,7,8,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s1s2;s4;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s5;s5;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9376.inp" -scrdir="/scratch/" chk=000292265.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 000292265 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 7 4 7 4 6 8 9 20 21 10 11 22 12 13 23 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.4073 1.4761 1.4075 1.4016 1.3503 1.4097 1.4621 1.463 1.5263 1.1164 1.1143 1.4044 1.4044 1.0783 1.4072 1.4053 1.0975 1.0964 1.0995 1.3971 1.0889 1.397 1.09 1.3958 1.0916 1.3972 1.0893 1.3988 1.089 1.3989 1.0892 1.3991 1.0884 1.3981 1.0883 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 1 1 4 2 2 3 1 1 1 9 9 20 3 3 10 1 1 2 4 4 12 5 5 5 23 23 24 6 6 14 6 6 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 7 7 4 6 6 3 8 8 9 20 21 20 21 21 10 11 11 2 22 22 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 126.3837 107.1222 126.253 106.9032 106.0249 123.2431 130.7304 109.4727 121.4813 129.0461 111.2239 109.0135 108.758 110.1841 110.6524 106.8907 120.3926 119.5983 120.0066 110.4643 123.711 125.8188 119.818 120.7076 119.4741 112.0471 111.0981 111.4755 107.6498 106.8877 107.4387 119.799 119.9342 120.26 119.7913 119.7653 120.4403 120.1018 119.5076 120.3881 120.0552 120.1446 119.7995 120.1986 119.8476 119.9532 120.2096 119.8121 119.978 120.2428 119.7922 119.9649 120.2991 119.7249 119.9759 119.9932 120.0085 119.9976 119.8238 120.0625 120.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 3 7 7 7 3 3 5 5 7 7 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 1 20 20 20 21 21 21 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 6 6 26 26 6 6 27 27 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 5 5 5 5 5 5 7 7 7 7 4 4 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 6 4 6 9 20 21 9 20 21 2 22 2 22 3 8 1 22 2 8 2 8 10 11 10 11 12 13 12 13 23 24 25 23 24 25 23 24 25 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 175.6776 -3.8982 1.0565 -178.5193 -84.9067 36.7835 152.9882 88.7149 -149.5948 -33.3901 -1.1628 179.6722 -175.7929 5.042 -0.0801 179.9247 0.7671 179.9106 -0.6208 179.3739 178.911 -1.0942 -69.625 110.9523 110.913 -68.5097 -27.9127 151.881 152.0931 -28.1132 -59.13 -179.5861 60.614 179.8639 59.4079 -60.3921 61.8701 -58.586 -178.386 -179.8471 -0.7911 -0.4267 178.6293 179.791 0.431 0.366 -178.994 -179.632 0.9388 0.5718 -178.8574 179.5855 -0.7295 -0.6201 179.0649 0.1307 179.8266 -178.9222 0.7737 -0.0091 -179.8025 179.3465 -0.4469 -0.1263 -179.9844 179.2978 -0.5603 0.224 -179.9289 -179.4621 0.385 0.2259 179.9307 -179.4697 0.2351 -0.2871 -179.9919 179.506 -0.1988 -0.2741 179.9418 179.5837 -0.2004 0.2254 -179.9906 -179.6213 0.1626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9796 LenP2D= 32184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.83D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00419 0.00539 0.00967 0.01294 0.01595 0.01762 0.01800 0.01857 0.01951 0.02028 0.02049 0.02067 0.02075 0.02085 0.02096 0.02103 0.02104 0.02109 0.02114 0.02116 0.02118 0.02120 0.02123 0.02126 0.02303 0.04068 0.04260 0.04901 0.05258 0.05572 0.05684 0.09415 0.12848 0.14552 0.15918 0.15935 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16007 0.16010 0.16029 0.16037 0.16324 0.21932 0.21979 0.22002 0.22013 0.22085 0.23150 0.23501 0.23747 0.24024 0.24639 0.24732 0.25218 0.26046 0.28915 0.30747 0.32099 0.32171 0.33775 0.33996 0.34155 0.34646 0.34814 0.34904 0.34914 0.34938 0.34985 0.34990 0.35009 0.35073 0.35140 0.35834 0.36377 0.36927 0.38031 0.39114 0.41441 0.41538 0.41619 0.41674 0.41774 0.44517 0.44971 0.45158 0.45345 0.45794 0.45836 0.46168 0.46399 0.46729 0.50826 0.54197 RFO step: Lambda=-3.92780644D-08. 1 2 0.00071454 0.00000024 0.00000015 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 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 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 2.67227 2.79298 2.62929 2.66939 2.53486 2.67471 2.79911 2.79157 2.91540 2.08399 2.08806 2.68847 2.68808 2.05626 2.69001 2.68864 2.08651 2.08823 2.08515 2.66963 2.07238 2.66695 2.07014 2.66412 2.06820 2.66736 2.06761 2.67240 2.07069 2.67448 2.07056 2.67470 2.07148 2.67281 2.07155 2.07046 2.07106 2.22261 1.86865 2.18015 1.84709 1.83862 2.13363 2.31006 1.91475 2.09090 2.27691 1.96513 1.90238 1.86927 1.92140 1.92827 1.87448 2.11888 2.09594 2.06837 1.95550 2.13660 2.19107 2.07067 2.14539 2.06690 1.93601 1.92047 1.93371 1.89202 1.89184 1.88853 2.10756 2.08456 2.09039 2.10698 2.07699 2.09919 2.10864 2.06172 2.11277 2.10514 2.09547 2.08245 2.09769 2.08971 2.09571 2.09905 2.08888 2.09524 2.10039 2.08861 2.09419 2.10321 2.08583 2.09411 2.08667 2.09827 2.09823 2.08193 2.10123 2.10000 2.99924 -0.10260 0.01689 -3.08496 -1.33256 0.80477 2.82763 1.62311 -2.52274 -0.49989 -0.01503 3.13163 -3.00228 0.14438 0.00480 -3.10267 0.00638 -3.14047 -0.01358 3.08909 3.08251 -0.09800 -1.05595 2.08326 2.13752 -1.00645 -0.32946 2.78911 2.85436 -0.31026 -1.01854 -3.11205 1.08346 3.13805 1.04454 -1.04314 1.07058 -1.02292 -3.11061 3.13128 -0.04990 -0.00797 3.09403 -3.13758 0.01067 0.00170 -3.13323 3.13687 0.00604 0.01725 -3.11358 -3.13652 -0.01185 -0.01790 3.10677 0.00566 3.13401 -3.09621 0.03213 0.00690 -3.13797 -3.14143 -0.00312 -0.00445 3.13954 3.12606 -0.01314 0.00580 3.13786 -3.11899 0.01307 0.00302 3.13773 -3.12527 0.00944 -0.00926 3.13921 3.13562 0.00090 -0.00799 -3.14156 3.13120 -0.00237 0.00732 3.14090 -3.12470 0.00888 0.00004 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00004 -0.00002 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00010 -0.00016 -0.00011 0.00008 0.00014 0.00006 -0.00007 0.00006 0.00001 -0.00016 0.00000 -0.00022 -0.00006 0.00042 0.00060 0.00050 0.00067 -0.00074 -0.00071 -0.00091 -0.00088 0.00004 0.00006 0.00007 0.00004 0.00006 0.00007 -0.00005 -0.00003 -0.00002 0.00007 -0.00001 -0.00010 -0.00018 -0.00008 -0.00009 0.00008 0.00007 0.00003 0.00007 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00005 0.00011 0.00013 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00005 -0.00001 0.00004 -0.00003 -0.00007 0.00000 -0.00007 0.00000 0.00001 -0.00004 -0.00003 -0.00008 -0.00002 0.00003 0.00000 0.00005 2.67239 2.79303 2.62921 2.66942 2.53494 2.67468 2.79899 2.79151 2.91561 2.08398 2.08805 2.68849 2.68807 2.05624 2.69000 2.68863 2.08646 2.08821 2.08511 2.66959 2.07236 2.66694 2.07013 2.66411 2.06821 2.66732 2.06761 2.67239 2.07067 2.67444 2.07055 2.67468 2.07146 2.67280 2.07154 2.07044 2.07104 2.22259 1.86860 2.18019 1.84690 1.83856 2.13371 2.31005 1.91489 2.09089 2.27678 1.96507 1.90247 1.86927 1.92131 1.92818 1.87464 2.11889 2.09597 2.06833 1.95566 2.13663 2.19089 2.07069 2.14535 2.06692 1.93593 1.92037 1.93361 1.89210 1.89196 1.88862 2.10757 2.08456 2.09037 2.10699 2.07700 2.09918 2.10863 2.06172 2.11279 2.10512 2.09541 2.08254 2.09770 2.08969 2.09572 2.09908 2.08885 2.09526 2.10037 2.08861 2.09420 2.10321 2.08587 2.09407 2.08664 2.09827 2.09825 2.08195 2.10126 2.09994 2.99918 -0.10261 0.01708 -3.08471 -1.33251 0.80473 2.82783 1.62286 -2.52309 -0.49999 -0.01519 3.13152 -3.00220 0.14452 0.00487 -3.10274 0.00644 -3.14047 -0.01375 3.08909 3.08229 -0.09806 -1.05553 2.08386 2.13802 -1.00578 -0.33020 2.78841 2.85344 -0.31114 -1.01850 -3.11198 1.08353 3.13809 1.04460 -1.04307 1.07053 -1.02295 -3.11062 3.13135 -0.04992 -0.00807 3.09385 -3.13767 0.01058 0.00179 -3.13316 3.13690 0.00611 0.01725 -3.11354 -3.13656 -0.01187 -0.01790 3.10678 0.00570 3.13405 -3.09609 0.03227 0.00691 -3.13796 -3.14142 -0.00311 -0.00445 3.13958 3.12602 -0.01314 0.00582 3.13786 -3.11899 0.01305 0.00308 3.13772 -3.12523 0.00941 -0.00934 3.13920 3.13555 0.00090 -0.00798 3.14159 3.13117 -0.00245 0.00730 3.14092 -3.12469 0.00893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.003040 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.932606e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 7 4 7 4 6 8 9 20 21 10 11 22 12 13 23 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.4141 1.478 1.3914 1.4126 1.3414 1.4154 1.4812 1.4772 1.5428 1.1028 1.105 1.4227 1.4225 1.0881 1.4235 1.4228 1.1041 1.105 1.1034 1.4127 1.0967 1.4113 1.0955 1.4098 1.0944 1.4115 1.0941 1.4142 1.0958 1.4153 1.0957 1.4154 1.0962 1.4144 1.0962 1.0956 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 5 4 1 1 4 2 2 3 1 1 1 9 9 20 3 3 10 1 1 2 4 4 12 5 5 5 23 23 24 6 6 14 6 6 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 7 7 4 6 6 3 8 8 9 20 21 20 21 21 10 11 11 2 22 22 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 127.3461 107.0657 124.9136 105.8306 105.3453 122.2479 132.3569 109.7071 119.7995 130.4576 112.5934 108.9986 107.101 110.0879 110.482 107.3997 121.4026 120.0886 118.5086 112.042 122.4184 125.5389 118.6408 122.9218 118.4246 110.925 110.0348 110.7934 108.405 108.3943 108.2047 120.7541 119.4366 119.7706 120.7213 119.003 120.2746 120.8164 118.1279 121.0528 120.6156 120.0619 119.3155 120.189 119.7313 120.0753 120.267 119.6842 120.0485 120.3434 119.6684 119.988 120.505 119.5092 119.9835 119.5571 120.2218 120.2199 119.2856 120.3917 120.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 3 3 3 7 7 7 3 3 5 5 7 7 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 1 20 20 20 21 21 21 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 6 6 26 26 6 6 27 27 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 5 5 5 5 5 5 7 7 7 7 4 4 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 4 6 4 6 9 20 21 9 20 21 2 22 2 22 3 8 1 22 2 8 2 8 10 11 10 11 12 13 12 13 23 24 25 23 24 25 23 24 25 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 171.8438 -5.8787 0.9675 -176.7551 -76.3503 46.1101 162.0113 92.9971 -144.5425 -28.6413 -0.8609 179.4294 -172.0181 8.2723 0.2752 -177.7697 0.3654 -179.9358 -0.7783 176.9918 176.6149 -5.615 -60.5017 119.3622 122.4709 -57.6652 -18.8768 159.8044 163.5425 -17.7763 -58.3581 -178.3071 62.0774 179.7967 59.8477 -59.7678 61.34 -58.6091 -178.2245 179.4091 -2.8593 -0.4569 177.2748 -179.7702 0.6114 0.0976 -179.5208 179.7295 0.3462 0.9883 -178.395 -179.7092 -0.6792 -1.0253 178.0047 0.3246 179.5653 -177.3996 1.8412 0.3955 -179.7922 -179.9909 -0.1786 -0.255 179.8822 179.1101 -0.7527 0.3324 179.7862 -178.7048 0.749 0.1731 179.779 -179.065 0.5409 -0.5308 179.8634 179.6576 0.0518 -0.4577 180.0019 179.4047 -0.1357 0.4193 179.96 -179.0319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:9,5,19,18,16,17,14,15,12,13,10,11,7,8,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s1s2;s4;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s5;s5;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265719 0.000000 1.407289 2.295491 0.000000 2.250135 1.401635 1.409724 0.000000 1.476113 3.687489 2.573687 3.687708 0.000000 2.524739 3.730469 1.462142 2.610570 3.085723 0.000000 1.407527 1.350316 2.264494 2.211003 2.572413 3.670809 0.000000 3.686661 2.499328 2.593471 1.462994 5.083665 3.285570 3.604774 0.000000 2.477833 4.426945 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5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15928 0.83094 0.83482 0.70892 0.97935 0.98062 1.10543 0.07890 0.07690 0.41526 1.15981 0.83025 0.88613 0.77136 1.04282 0.98970 0.87389 0.13644 0.11526 0.29991 1.17424 0.81390 0.74802 0.37075 0.87364 0.86582 0.87343 -0.02863 -0.11003 0.25571 1.17430 0.81385 0.75301 0.46919 0.92482 0.84089 0.84111 -0.01589 -0.00001 0.26446 1.17430 0.81429 0.73429 0.64512 0.75112 0.96671 0.92006 0.05976 0.17452 0.11250 1.17429 0.81380 0.75370 0.42196 0.80452 0.90427 0.92236 0.20152 -0.12509 -0.19931 1.17437 0.81427 0.77459 0.42796 0.84428 0.89286 0.84594 0.13045 0.13443 0.23602 1.17432 0.81378 0.75691 0.43576 0.89776 0.89762 0.82953 -0.06743 -0.14119 0.03231 1.17421 0.81437 0.72780 0.67257 0.91822 0.93611 0.87159 0.19356 0.23590 0.12492 1.17436 0.81395 0.75143 0.54540 0.78456 0.92159 0.92258 0.22191 0.11557 0.16759 1.17438 0.81393 0.75412 0.54787 0.77980 0.91404 0.92853 0.21102 0.06534 0.21292 1.17435 0.81397 0.75228 0.54816 0.90056 0.91198 0.81452 0.06845 0.20539 0.21711 1.17434 0.81391 0.75110 0.55890 0.92069 0.88635 0.82528 0.12483 0.11322 0.23455 1.17438 0.81412 0.75553 0.51179 0.77772 0.91264 0.93180 0.22941 0.00775 0.11440 1.17439 0.81412 0.75615 0.51141 0.77457 0.91973 0.92698 0.20569 0.06285 0.07371 1.17438 0.81410 0.75366 0.51935 0.91545 0.88822 0.81969 0.11534 0.04098 0.20175 1.17438 0.81410 0.75410 0.51051 0.90388 0.90097 0.81936 0.00395 0.18733 0.18191 1.17439 0.81414 0.75543 0.52731 0.77892 0.93204 0.90914 0.22338 0.14952 -0.01964 1.17438 0.81413 0.75404 0.52202 0.91732 0.88934 0.81593 0.14626 0.07215 0.15024 0.50861 0.24943 0.51029 0.27159 0.51628 0.21896 0.51209 0.25569 0.51219 0.26498 0.51123 0.24303 0.51862 0.21921 0.51638 0.22311 0.51455 0.21855 0.51938 0.22907 0.51910 0.24720 0.51866 0.24725 0.52027 0.25306 0.52048 0.25293 0.51893 0.24606 0.52051 0.25141 4.5733 -1.7251 -0.3230 4.8985 -100.6931 -105.4748 -107.6300 8.6498 -4.4809 1.7833 3.9062 -0.8755 -3.0307 8.6498 -4.4809 1.7833 -22.1715 -31.4659 -16.9155 35.0450 7.9823 5.7790 6.2078 -9.4406 -5.4665 -6.0412 -3793.8361 -2209.3767 -560.8934 124.5363 93.2965 38.9672 -145.9090 177.4332 -137.6278 -983.3226 -756.1795 -470.3382 -7.2030 49.5369 -29.8346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:9,5,19,18,16,17,14,15,12,13,10,11,7,8,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s1s2;s4;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s5;s5;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266285 0.000000 1.414106 2.312389 0.000000 2.249976 1.412578 1.415398 0.000000 1.477983 3.675688 2.592271 3.691790 0.000000 2.535550 3.771350 1.481223 2.649984 3.104519 0.000000 1.391361 1.341390 2.256191 2.197385 2.544454 3.673192 0.000000 3.706332 2.500331 2.626605 1.477236 5.116510 3.373801 3.595576 0.000000 2.513284 4.445288 3.333645 4.402278 1.542764 3.584683 3.423499 5.739442 0.000000 3.215200 4.754416 2.532596 3.744324 3.375217 1.422677 4.470177 4.448924 4.078952 0.000000 3.617292 4.555209 2.515966 3.337892 4.120202 1.422471 4.632582 3.680710 4.117334 2.445248 0.000000 4.687630 2.890278 3.843850 2.494873 6.140653 4.738020 4.196475 1.423490 6.686570 5.859930 4.923845 0.000000 4.506071 3.793953 3.190410 2.547761 5.775522 3.335425 4.724006 1.422767 6.399105 4.187337 3.438940 2.445134 0.000000 4.549478 6.100108 3.827516 4.995404 4.505330 2.464795 5.842121 5.497867 4.935273 1.412706 2.824249 6.913960 4.961502 0.000000 4.842109 5.944130 3.814912 4.695492 5.089513 2.462986 5.966739 4.892300 4.970938 2.822720 1.411291 6.136080 4.342103 2.444886 0.000000 6.035153 4.290541 5.067816 3.798712 7.477974 5.744463 5.600521 2.463735 7.993435 6.808015 5.741764 1.409793 2.823321 7.712422 6.784207 0.000000 5.896002 4.943990 4.592882 3.833508 7.182325 4.657383 6.005980 2.462138 7.755507 5.437890 4.534672 2.819530 1.411507 6.027364 5.220021 2.441794 0.000000 5.225640 6.607068 4.332470 5.388214 5.253396 2.851329 6.481655 5.689043 5.331912 2.450478 2.451162 7.038559 5.033253 1.414174 1.415272 7.707471 5.935366 0.000000 6.553577 5.153652 5.380110 4.330570 7.938155 5.719590 6.381931 2.854067 8.471206 6.638887 5.585275 2.450907 2.453501 7.337934 6.393963 1.415392 1.414389 7.233523 0.000000 2.112303 4.352332 2.826280 4.108191 1.102800 2.888727 3.355820 5.424952 2.182886 2.691842 4.005406 6.602523 5.837467 3.706161 4.748948 7.868812 7.240531 4.628659 8.154260 0.000000 2.089453 3.956495 3.423034 4.306994 1.104955 4.123149 2.656708 5.773929 2.189527 4.286110 5.202232 6.676063 6.551902 5.435292 6.185435 8.053155 7.951565 6.288008 8.623155 1.779289 0.000000 2.177883 2.163364 3.296239 3.256280 2.839914 4.652428 1.088124 4.598616 3.653503 5.338640 5.620499 5.029753 5.778237 6.701583 6.928267 6.427357 7.028456 7.398617 7.315285 3.754112 2.529147 0.000000 2.779160 4.249588 3.679418 4.455790 2.194533 4.220778 3.262005 5.782169 1.104135 4.945925 4.639971 6.525819 6.631549 5.880203 5.628892 7.853660 7.942163 6.183284 8.489442 3.104167 2.551632 3.320621 0.000000 3.459451 5.476647 4.330216 5.464637 2.183884 4.411743 4.365012 6.809944 1.105042 4.645889 4.923184 7.783984 7.409693 5.321514 5.570055 9.090591 8.773387 5.750458 9.539162 2.522066 2.521215 4.437790 1.791840 0.000000 2.805230 4.636553 3.142797 4.279199 2.192325 3.031114 3.865840 5.449552 1.103416 3.644985 3.252532 6.469501 5.938760 4.322145 4.001181 7.683198 7.242991 4.480068 8.028765 2.532197 3.107665 4.338493 1.790400 1.788996 0.000000 3.108187 4.686413 2.751406 3.892258 3.205902 2.181789 4.279785 4.724099 4.256250 1.096655 3.439802 6.095020 4.590858 2.176438 3.918716 7.103723 5.866716 3.441690 7.016160 2.407167 3.899820 5.038991 5.128318 4.754998 4.098993 0.000000 3.795211 4.314769 2.715581 3.169075 4.468929 2.175905 4.561440 3.366137 4.287304 3.436158 1.095471 4.398857 3.334679 3.919707 2.179597 5.188533 4.323928 3.444978 5.162300 4.606937 5.511781 5.539044 4.557142 5.192679 3.426780 4.342612 0.000000 4.594567 2.505627 4.057446 2.668177 6.031182 5.184490 3.816409 2.166353 6.543542 6.344952 5.465586 1.094447 3.429102 7.504776 6.773876 2.185662 3.913732 7.695820 3.448793 6.647159 6.430069 4.476760 6.226344 7.635124 6.470907 6.498397 4.884183 0.000000 4.298944 4.149462 2.926193 2.789195 5.392545 2.653954 4.819064 2.186551 6.050565 3.274779 2.840793 3.442047 1.094134 3.932741 3.572733 3.917170 2.168362 4.066054 3.438446 5.265258 6.236573 5.895010 6.457677 6.981384 5.533195 3.743034 3.076137 4.337615 0.000000 5.285024 6.916448 4.705856 5.878329 5.088876 3.453774 6.580912 6.396569 5.618914 2.175275 3.919957 7.819475 5.813002 1.095759 3.439831 8.599229 6.829021 2.180298 8.173476 4.141223 5.900173 7.372047 6.631909 5.853694 5.115600 2.500837 5.015396 8.413614 4.749801 0.000000 5.727542 6.671750 4.688132 5.423058 5.985406 3.451822 6.776346 5.456647 5.669190 3.918399 2.173442 6.568959 4.858429 3.439454 1.095695 7.078183 5.529219 2.180945 6.621933 5.726519 7.090020 7.734580 6.226899 6.245017 4.622099 5.014304 2.506185 7.230448 4.220041 4.348076 0.000000 6.850153 4.920567 5.997202 4.666582 8.301624 6.765535 6.253959 3.452775 8.778120 7.861932 6.744012 2.172328 3.919477 8.792463 7.803638 1.096182 3.437359 8.771963 2.180806 8.773065 8.808137 6.971609 8.532431 9.881919 8.516343 8.131855 6.112882 2.517002 5.013286 9.686103 8.045412 0.000000 6.630722 5.911588 5.272555 4.716766 7.823138 5.064638 6.890717 3.450631 8.390682 5.651533 4.839711 3.915684 2.172177 6.008075 5.244092 3.437493 1.096218 5.824894 2.179885 7.750090 8.641831 7.936680 8.678362 9.358695 7.801147 6.127883 4.770417 5.009787 2.487203 6.723039 5.477831 4.346906 0.000000 6.297402 7.699695 5.428101 6.466250 6.231383 3.946969 7.569484 6.689265 6.224701 3.443935 3.444136 8.016731 5.925397 2.181769 2.182738 8.594456 6.689091 1.095640 8.010657 5.548117 7.247901 8.472572 7.099961 6.529089 5.346261 4.346855 4.350889 8.716212 4.949512 2.514806 2.515381 9.655965 6.436079 0.000000 7.648195 6.220334 6.460402 5.426466 9.026868 6.724911 7.465763 3.950023 9.538740 7.597278 6.502755 3.444962 3.446710 8.199320 7.190211 2.184949 2.183289 8.018498 1.095958 9.222116 9.718015 8.383188 9.551333 10.604116 9.062312 7.992729 6.070043 4.358229 4.341720 9.003412 7.318383 2.517744 2.515530 8.713988 0.000000 0.5196404 0.3053331 0.2103853 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9750 LenP2D= 31997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.30D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.585802264727 -765.652168532039 -0.066366267312 -765.791204585284 -0.139036053245 -765.166858917602 0.624345667682 -765.800155977388 -0.633297059786 -765.869179806552 -0.069023829165 -765.869864229616 -0.000684423064 -765.869997248196 -0.000133018580 -765.870015374153 -0.000018125957 -765.870020258978 -0.000004884825 -765.869969219151 0.000051039826 -765.869969607988 -0.000000388836 -765.869969520662 0.000000087325 -765.869969683555 -0.000000162892 -765.869969689221 -0.000000005666 -765.869969689628 -0.000000000407 -765.869969689671 -0.000000000042 -765.869969689684 -0.000000000013 -765.869969690 18 7.625083095556e+02 -4.430115397597e+03 1.576261030944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79926312e+00 -6.78692252e-01 -1.27059215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003473615 0.009613342 -0.003214320 0.003334558 0.011318565 0.002923246 -0.004429116 0.010057302 -0.000956064 0.009445709 0.005506737 0.001309943 0.001726680 -0.000339516 -0.009016633 -0.000580969 0.008668253 0.001635706 -0.007296508 -0.021113415 -0.001898213 0.009284016 0.004686775 -0.001054223 0.003568440 -0.002494588 0.007253178 0.002787418 0.001446302 -0.004894769 -0.001614751 -0.000445483 0.006522236 -0.000000946 0.008728376 0.003585194 0.002729927 -0.006094232 -0.003889177 0.003984277 -0.003721676 -0.010256420 -0.001133911 -0.006425482 0.009052618 -0.006092481 0.004808793 0.004919497 0.000192547 -0.008400930 -0.004460220 0.003265711 -0.010406709 -0.001066137 -0.009750716 -0.005205830 0.001328971 -0.002914438 0.005815761 0.004510670 -0.003614088 -0.004022102 0.002552045 0.003353030 0.005450573 -0.000280674 -0.001805490 0.004739391 0.001078896 0.005764913 -0.000055883 -0.001714919 -0.001622907 -0.003425995 -0.000447695 -0.000552499 0.003171250 -0.003624460 -0.001097615 0.001949081 0.002559255 0.002031837 0.001759940 0.000047261 0.001675446 -0.000926783 -0.002135773 0.001417331 -0.001766015 -0.004152384 -0.000074229 -0.002811449 0.003453187 -0.003793173 0.002101107 0.002914520 -0.000976535 -0.004632185 -0.002601753 0.001438203 -0.004698202 -0.000501673 -0.005176059 -0.002835073 0.000519085 0.021113415 0.005055552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.876010592638 -765.876053023707 -0.000042431069 -765.876052907056 0.000000116650 -765.876053179028 -0.000000271972 -765.876053216356 -0.000000037328 -765.876053222742 -0.000000006386 -765.876053222937 -0.000000000195 -765.876053222976 -0.000000000039 -765.876053222959 0.000000000017 -765.876053223 9 7.619078465542e+02 -4.403879879419e+03 1.563465105720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -14.058306 -13.981230 -9.954222 -9.947582 -9.938636 -9.930805 -9.922418 -9.917123 -9.916803 -9.916077 -9.915291 -9.913972 -9.905957 -9.901102 -9.893706 -9.893066 -9.892177 -9.891321 -9.886163 -0.935466 -0.816317 -0.787518 -0.762090 -0.719012 -0.697935 -0.684056 -0.677911 -0.659555 -0.645316 -0.595010 -0.568690 -0.559225 -0.548927 -0.534148 -0.509439 -0.504526 -0.479813 -0.458650 -0.444167 -0.423716 -0.420851 -0.408558 -0.399907 -0.398279 -0.392918 -0.381915 -0.381625 -0.369217 -0.360962 -0.355365 -0.351176 -0.344326 -0.331490 -0.325884 -0.315752 -0.313225 -0.308623 -0.294340 -0.285218 -0.250086 -0.244452 -0.236459 -0.219556 -0.211278 -0.209440 -0.178886 -0.060890 -0.048753 -0.034010 -0.023069 -0.009674 0.043614 0.074906 0.080311 0.086752 0.092372 0.100141 0.109296 0.115778 0.118065 0.125606 0.130323 0.133724 0.140652 0.142524 0.146732 0.151205 0.153654 0.160585 0.163797 0.171673 0.180393 0.188892 0.189503 0.201818 0.208169 0.217434 0.219368 0.224950 0.229807 0.239961 0.246111 0.261085 0.263898 0.271219 0.277415 0.282265 0.287479 0.294163 0.302095 0.303561 0.311116 0.317894 0.321410 0.330721 0.334595 0.344252 0.349606 0.351686 0.358605 0.361591 0.366065 0.371056 0.382124 0.384830 0.388680 0.390898 0.396810 0.405064 0.407704 0.418590 0.425563 0.431660 0.433612 0.443371 0.451675 0.452653 0.462915 0.477108 0.479850 0.481407 0.499380 0.509391 0.516666 0.539037 0.540095 0.556455 0.574202 0.574869 0.588929 0.600102 0.606898 0.621393 0.633446 0.641930 0.653005 0.662643 0.666652 0.687153 0.690526 0.697832 0.716384 0.743053 0.750466 0.774296 0.785544 0.827933 0.865904 0.885799 0.899914 0.906408 0.914718 0.924045 0.937280 0.950898 0.970544 0.980103 0.998644 1.009705 1.034666 1.038043 1.067803 1.083713 1.088336 1.090607 1.101578 1.137905 1.146378 1.168116 1.171069 1.180126 1.203692 1.214512 1.234273 1.257593 1.306792 1.318174 1.365883 1.377666 1.470448 1.500995 1.521527 1.546448 22.287831 22.430208 22.474751 22.503858 22.517254 22.547339 22.570793 22.588061 22.608345 22.623952 22.657033 22.670421 22.701754 22.708552 22.765794 22.768578 22.798457 31.483269 31.581314 22.045038 22.046507 15.958776 15.954586 15.953869 15.954219 15.953318 15.954681 15.955605 15.956151 15.955864 15.954450 15.954024 15.957013 15.955611 15.956087 15.955830 15.954164 15.954247 1.797867 1.920611 1.502753 1.507528 1.621505 1.567884 1.607552 1.684409 1.608111 1.671488 1.535530 1.587853 1.445079 1.513843 1.437608 1.524412 1.399900 1.218961 1.188173 1.154219 1.248064 1.312320 1.289547 1.303709 1.298499 1.376481 1.326831 1.229371 1.440055 1.260021 1.296263 1.216147 1.122178 1.066202 1.139485 1.333291 1.196533 1.256624 1.456658 1.363005 1.413221 1.231632 1.139750 1.437051 1.294067 1.740430 1.341169 1.473360 1.362959 1.499189 1.419855 1.807462 1.739716 1.258958 1.354187 1.307412 1.155282 1.375300 1.246816 1.384955 1.272841 1.418732 1.339123 1.209045 1.262707 1.155320 1.275122 1.078492 1.154176 1.260292 1.257936 1.361314 1.261202 1.162849 1.429190 1.283681 1.239114 1.518498 0.990566 1.053890 1.382566 1.146078 1.264956 1.415876 1.383691 1.361984 1.588629 1.833922 1.362865 1.500729 1.739613 1.390044 1.668580 1.506194 1.542237 1.527660 1.882149 1.906782 1.745480 1.567927 1.736606 1.759428 1.842699 1.830307 1.613467 1.731869 1.553335 1.610715 1.625859 1.809050 1.835375 2.027939 1.757400 1.790840 2.102068 2.243585 2.054662 2.255904 2.367747 2.045074 2.433245 2.219856 1.868798 1.745868 2.050337 2.194697 2.249203 1.836260 2.349914 2.270772 2.385172 2.470117 2.573530 2.129264 2.605577 1.964656 2.962576 2.220662 2.022311 2.033213 2.458147 2.305592 2.547989 2.615072 2.379881 2.376325 2.320135 2.634319 2.578522 2.772715 2.891818 2.704649 2.911276 2.949359 2.738611 2.890686 2.866862 2.859874 2.845951 2.957802 3.022355 2.709453 2.912298 2.713098 2.898355 2.613396 2.701883 2.673475 2.719485 2.777785 2.745356 2.692628 2.950427 2.625887 2.961644 2.938940 2.723219 2.815018 2.785555 2.801656 3.640287 2.984673 3.052621 4.114220 57.410053 57.405545 57.404170 57.411245 57.406162 57.406309 57.405960 57.406787 57.391065 57.390870 57.401730 57.396332 57.396639 57.397741 57.392215 57.383890 57.379904 80.071732 80.069062 7.619078465542D+02 PT3007.500S 2018-04-10T05:28:46.000+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 35 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.170425 -0.105576 0.163159 -0.065738 -0.352672 0.327984 -0.275162 0.370638 -0.669242 -0.418943 -0.401953 -0.406766 -0.403167 -0.229538 -0.219604 -0.242925 -0.250497 -0.244630 -0.255810 0.241954 0.218115 0.264760 0.232221 0.222827 0.245739 0.262166 0.260510 0.266894 0.251551 0.233703 0.234089 0.226667 0.226589 0.235007 0.228076 0.00000 -9.93080 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0.38212 0.38483 0.38868 0.39090 0.39681 0.40506 0.40770 0.41859 0.42556 0.43166 0.43361 0.44337 0.45167 0.45265 0.46292 0.47711 0.47985 0.48141 0.49938 0.50939 0.51667 0.53904 0.54009 0.55646 0.57420 0.57487 0.58893 0.60010 0.60690 0.62139 0.63345 0.64193 0.65300 0.66264 0.66665 0.68715 0.69053 0.69783 0.71638 0.74305 0.75047 0.77430 0.78554 0.82793 0.86590 0.88580 0.89991 0.90641 0.91472 0.92404 0.93728 0.95090 0.97054 0.98010 0.99864 1.00971 1.03467 1.03804 1.06780 1.08371 1.08834 1.09061 1.10158 1.13791 1.14638 1.16812 1.17107 1.18013 1.20369 1.21451 1.23427 1.25759 1.30679 1.31817 1.36588 1.37767 1.47045 1.50099 1.52153 1.54645 22.28783 22.43021 22.47475 22.50386 22.51725 22.54734 22.57079 22.58806 22.60834 22.62395 22.65703 22.67042 22.70175 22.70855 22.76579 22.76858 22.79846 31.48327 31.58131 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 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15927 0.83095 0.83505 0.70249 0.98016 0.98248 1.10728 0.08367 0.07699 0.40993 1.15982 0.83023 0.88763 0.77368 1.04302 0.98134 0.87998 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0.81415 0.75563 0.52249 0.78585 0.91201 0.90582 0.18521 0.07610 0.08650 1.17441 0.81412 0.75271 0.53541 0.91588 0.89500 0.79432 0.10942 0.02751 0.22284 1.17441 0.81412 0.75384 0.52219 0.90116 0.90863 0.79562 -0.00553 0.17570 0.20334 1.17442 0.81417 0.75504 0.54128 0.78882 0.92368 0.88853 0.20823 0.14554 0.00326 1.17442 0.81416 0.75378 0.53591 0.91699 0.89278 0.79243 0.13924 0.04767 0.18765 0.51463 0.24249 0.51428 0.26814 0.51333 0.22734 0.50926 0.26287 0.50881 0.27181 0.50915 0.24396 0.51578 0.23468 0.51384 0.22370 0.51222 0.21595 0.51662 0.23870 0.51592 0.25466 0.51546 0.25316 0.51669 0.26116 0.51679 0.26116 0.51556 0.25301 0.51649 0.25943 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.168264 -0.107618 0.180107 -0.061705 -0.351221 0.314355 -0.277806 0.340510 -0.655255 -0.401236 -0.401328 -0.391899 -0.386985 -0.233316 -0.218172 -0.241631 -0.243480 -0.242967 -0.255018 0.242886 0.217582 0.259330 0.227867 0.219388 0.246881 0.249539 0.262452 0.271826 0.244680 0.229420 0.231375 0.222148 0.222048 0.231435 0.224072 0.00000 1.80810539e+00 -5.72309474e-01 -1.95931453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5957 -1.4547 -0.4980 4.8461 -100.0929 -104.1116 -109.7319 8.2191 -5.1115 0.8143 4.5526 0.5339 -5.0865 8.2191 -5.1115 0.8143 -24.1682 -28.4430 -21.1527 33.8336 8.8763 0.0585 10.3825 -7.5491 -5.2113 -3.4885 -3983.3451 -2231.0742 -543.7820 161.6707 136.8209 85.7591 -153.7340 237.5945 -141.7739 -1007.9615 -796.6998 -480.3744 1.7282 62.5949 -10.7611 0 -765.8760532 6.034E-9 2.27E-5 3.3847444,0.3969221,-3.7816666,6.110705,-3.8003111,0.6054293 C01 [X(C17H16N2)] 1.8081054 -0.5723095 -0.1959315 @ 0.000014495 0.000073512 -0.000012442 -0.000070480 0.000048967 0.000019377 -0.000028723 -0.000099258 0.000006720 0.000034421 -0.000002984 -0.000012612 -0.000019095 0.000005071 -0.000072248 -0.000003915 0.000037664 0.000025632 0.000058340 -0.000053737 0.000007134 0.000008609 0.000009893 -0.000015496 0.000036125 -0.000018109 0.000088844 0.000005935 -0.000006780 -0.000009006 -0.000007277 -0.000000731 -0.000007096 -0.000006355 -0.000004070 0.000010938 -0.000011405 -0.000008493 -0.000004215 -0.000008357 0.000005137 0.000005390 0.000005069 -0.000003821 -0.000020176 0.000000052 -0.000007264 -0.000001193 0.000007282 0.000010606 -0.000001639 -0.000001603 0.000000114 0.000006735 0.000003521 0.000014131 -0.000005690 0.000009186 -0.000014595 0.000010738 0.000002179 0.000001442 0.000017309 -0.000019680 -0.000005245 0.000008154 0.000001239 -0.000011375 -0.000014341 -0.000009646 -0.000001291 -0.000000979 -0.000002340 0.000010865 -0.000012353 -0.000001899 -0.000005753 0.000007807 0.000001222 -0.000005578 -0.000006627 0.000001596 -0.000002273 -0.000001401 0.000000156 0.000010005 0.000003789 -0.000001334 0.000003871 0.000004751 -0.000003909 0.000002943 -0.000006978 0.000006629 -0.000002081 -0.000008257 -0.000005102 0.000010287 -0.000000673 -0.000005152 0.000007676 -0.000003669 0.000010215 0.000001254 -0.000006226 232.19529999999992 AuxInfo=1/0/N:9,5,19,18,16,17,14,15,12,13,10,11,7,8,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s1s2;s4;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s5;s5;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292265 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:9,5,19,18,16,17,14,15,12,13,10,11,7,8,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s1s2;s4;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s5;s5;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10028.inp" -scrdir="/scratch/" chk=000292265-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 000292265 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000049 0.073304 0.015253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.811215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.6308804146 222 520 222 66 66 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 35 35 35 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 0 232.19529999999992 AuxInfo=1/0/N:9,5,19,18,16,17,14,15,12,13,10,11,7,8,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s1s2;s4;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s5;s5;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266286 0.000000 1.414106 2.312390 0.000000 2.249977 1.412578 1.415398 0.000000 1.477983 3.675688 2.592271 3.691790 0.000000 2.535550 3.771350 1.481223 2.649984 3.104519 0.000000 1.391361 1.341391 2.256191 2.197385 2.544454 3.673192 0.000000 3.706333 2.500330 2.626605 1.477236 5.116510 3.373801 3.595577 0.000000 2.513284 4.445288 3.333645 4.402278 1.542764 3.584683 3.423498 5.739442 0.000000 3.215199 4.754416 2.532596 3.744323 3.375218 1.422677 4.470176 4.448923 4.078952 0.000000 3.617291 4.555208 2.515966 3.337891 4.120202 1.422471 4.632581 3.680709 4.117334 2.445248 0.000000 4.687630 2.890278 3.843851 2.494874 6.140654 4.738020 4.196476 1.423490 6.686570 5.859930 4.923845 0.000000 4.506070 3.793952 3.190410 2.547761 5.775522 3.335424 4.724006 1.422767 6.399105 4.187336 3.438939 2.445134 0.000000 4.549478 6.100108 3.827516 4.995404 4.505330 2.464795 5.842121 5.497867 4.935274 1.412706 2.824249 6.913960 4.961502 0.000000 4.842109 5.944131 3.814913 4.695492 5.089513 2.462986 5.966740 4.892300 4.970939 2.822719 1.411292 6.136081 4.342103 2.444885 0.000000 6.035153 4.290541 5.067817 3.798712 7.477974 5.744462 5.600521 2.463735 7.993435 6.808014 5.741763 1.409793 2.823321 7.712422 6.784208 0.000000 5.896003 4.943989 4.592883 3.833508 7.182325 4.657383 6.005980 2.462138 7.755507 5.437889 4.534672 2.819530 1.411507 6.027364 5.220022 2.441794 0.000000 5.225640 6.607068 4.332470 5.388214 5.253396 2.851329 6.481655 5.689042 5.331913 2.450478 2.451162 7.038559 5.033253 1.414173 1.415271 7.707471 5.935366 0.000000 6.553578 5.153652 5.380111 4.330570 7.938155 5.719590 6.381932 2.854067 8.471207 6.638887 5.585275 2.450907 2.453502 7.337934 6.393964 1.415393 1.414389 7.233523 0.000000 2.112302 4.352332 2.826279 4.108191 1.102799 2.888727 3.355820 5.424952 2.182886 2.691842 4.005405 6.602524 5.837467 3.706161 4.748948 7.868812 7.240531 4.628659 8.154261 0.000000 2.089453 3.956495 3.423034 4.306994 1.104955 4.123149 2.656708 5.773929 2.189527 4.286110 5.202231 6.676063 6.551901 5.435292 6.185435 8.053155 7.951565 6.288008 8.623156 1.779289 0.000000 2.177884 2.163365 3.296239 3.256280 2.839914 4.652428 1.088124 4.598617 3.653503 5.338640 5.620499 5.029753 5.778237 6.701583 6.928268 6.427357 7.028456 7.398617 7.315286 3.754112 2.529147 0.000000 2.779160 4.249588 3.679418 4.455790 2.194532 4.220779 3.262006 5.782169 1.104135 4.945925 4.639971 6.525820 6.631549 5.880203 5.628893 7.853660 7.942163 6.183284 8.489443 3.104167 2.551632 3.320621 0.000000 3.459451 5.476648 4.330216 5.464637 2.183884 4.411743 4.365012 6.809944 1.105042 4.645889 4.923184 7.783984 7.409693 5.321514 5.570055 9.090591 8.773387 5.750458 9.539162 2.522065 2.521215 4.437790 1.791840 0.000000 2.805229 4.636553 3.142796 4.279199 2.192324 3.031114 3.865840 5.449551 1.103416 3.644985 3.252532 6.469501 5.938759 4.322145 4.001182 7.683198 7.242991 4.480068 8.028765 2.532196 3.107665 4.338492 1.790400 1.788996 0.000000 3.108187 4.686413 2.751405 3.892258 3.205903 2.181789 4.279785 4.724099 4.256250 1.096655 3.439802 6.095021 4.590858 2.176438 3.918715 7.103723 5.866717 3.441689 7.016161 2.407167 3.899820 5.038991 5.128318 4.754997 4.098993 0.000000 3.795211 4.314769 2.715581 3.169074 4.468929 2.175904 4.561440 3.366137 4.287304 3.436157 1.095470 4.398857 3.334679 3.919706 2.179597 5.188533 4.323928 3.444977 5.162300 4.606936 5.511781 5.539044 4.557142 5.192679 3.426779 4.342612 0.000000 4.594568 2.505627 4.057447 2.668178 6.031182 5.184490 3.816410 2.166353 6.543542 6.344952 5.465585 1.094446 3.429101 7.504776 6.773877 2.185661 3.913731 7.695820 3.448793 6.647159 6.430070 4.476761 6.226345 7.635124 6.470907 6.498398 4.884184 0.000000 4.298944 4.149462 2.926192 2.789194 5.392545 2.653954 4.819064 2.186551 6.050565 3.274778 2.840792 3.442047 1.094134 3.932741 3.572733 3.917170 2.168362 4.066054 3.438446 5.265257 6.236572 5.895010 6.457677 6.981383 5.533194 3.743034 3.076137 4.337615 0.000000 5.285023 6.916448 4.705855 5.878329 5.088876 3.453774 6.580911 6.396569 5.618914 2.175275 3.919957 7.819475 5.813001 1.095759 3.439830 8.599228 6.829020 2.180298 8.173476 4.141223 5.900173 7.372046 6.631908 5.853693 5.115600 2.500836 5.015395 8.413614 4.749801 0.000000 5.727542 6.671750 4.688132 5.423057 5.985406 3.451821 6.776346 5.456647 5.669190 3.918399 2.173442 6.568959 4.858428 3.439454 1.095695 7.078183 5.529218 2.180945 6.621933 5.726519 7.090020 7.734580 6.226899 6.245016 4.622099 5.014303 2.506185 7.230447 4.220041 4.348076 0.000000 6.850153 4.920567 5.997202 4.666582 8.301624 6.765534 6.253959 3.452775 8.778120 7.861931 6.744011 2.172327 3.919477 8.792463 7.803638 1.096182 3.437358 8.771962 2.180806 8.773065 8.808136 6.971609 8.532431 9.881918 8.516343 8.131855 6.112882 2.517001 5.013286 9.686102 8.045411 0.000000 6.630722 5.911587 5.272555 4.716766 7.823138 5.064637 6.890717 3.450630 8.390682 5.651532 4.839711 3.915683 2.172177 6.008076 5.244092 3.437492 1.096218 5.824893 2.179884 7.750090 8.641831 7.936680 8.678362 9.358695 7.801147 6.127884 4.770417 5.009786 2.487203 6.723039 5.477831 4.346905 0.000000 6.297402 7.699695 5.428101 6.466250 6.231383 3.946969 7.569484 6.689265 6.224702 3.443935 3.444136 8.016731 5.925397 2.181769 2.182738 8.594456 6.689091 1.095640 8.010657 5.548117 7.247901 8.472572 7.099961 6.529088 5.346261 4.346855 4.350889 8.716212 4.949513 2.514806 2.515382 9.655965 6.436079 0.000000 7.648195 6.220333 6.460402 5.426466 9.026868 6.724911 7.465763 3.950023 9.538740 7.597278 6.502755 3.444961 3.446710 8.199321 7.190212 2.184949 2.183289 8.018497 1.095958 9.222116 9.718015 8.383189 9.551334 10.604116 9.062312 7.992729 6.070043 4.358228 4.341720 9.003412 7.318382 2.517744 2.515530 8.713989 0.000000 C17H16N2 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 0 232.19529999999992 AuxInfo=1/0/N:9,5,19,18,16,17,14,15,12,13,10,11,7,8,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35NN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s1s2;s4;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s5;s5;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5196405 0.3053331 0.2103853 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= 10731 NPrTT= 55062 LenC2= 9750 LenP2D= 31997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.30D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.609000789220 -765.666894652922 -0.057893863702 -765.797470891753 -0.130576238832 -765.274592959033 0.522877932721 -765.821060006656 -0.546467047623 -765.875296132242 -0.054236125587 -765.875961660352 -0.000665528109 -765.876007843110 -0.000046182759 -765.876024792450 -0.000016949340 -765.876027850355 -0.000003057905 -765.876034485452 -0.000006635097 -765.876035049491 -0.000000564040 -765.876034888963 0.000000160528 -765.876035118004 -0.000000229041 -765.876035126552 -0.000000008548 -765.876035126749 -0.000000000196 -765.876035126869 -0.000000000121 -765.876035126889 -0.000000000020 -765.876035127 18 7.619079219563e+02 -4.403880164948e+03 1.563465327450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.24D+02 1.28D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.07D+02 2.05D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.07D-01 7.45D-02. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.63D-04 1.20D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.30D-08 1.66D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.04D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.10D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.875 -5.793 223.424 18.619 0.614 122.029 441.441 -26.261 442.630 62.623 2.089 232.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2930.700S 2018-04-10T05:41:15.000+02:00 -14.05832 -13.98123 -9.95422 -9.94759 -9.93863 -9.93081 -9.92240 -9.91713 -9.91681 -9.91607 -9.91529 -9.91398 -9.90595 -9.90110 -9.89370 -9.89306 -9.89217 -9.89131 -9.88615 -0.93547 -0.81632 -0.78751 -0.76209 -0.71901 -0.69793 -0.68406 -0.67791 -0.65955 -0.64531 -0.59501 -0.56869 -0.55923 -0.54893 -0.53414 -0.50944 -0.50452 -0.47981 -0.45865 -0.44416 -0.42371 -0.42085 -0.40856 -0.39990 -0.39828 -0.39291 -0.38192 -0.38163 -0.36921 -0.36096 -0.35536 -0.35117 -0.34432 -0.33149 -0.32588 -0.31575 -0.31322 -0.30862 -0.29434 -0.28521 -0.25009 -0.24445 -0.23646 -0.21956 -0.21127 -0.20944 -0.17888 -0.06089 -0.04875 -0.03401 -0.02306 -0.00967 0.04362 0.07490 0.08031 0.08675 0.09237 0.10014 0.10930 0.11578 0.11806 0.12560 0.13032 0.13373 0.14065 0.14253 0.14673 0.15121 0.15365 0.16059 0.16379 0.17167 0.18039 0.18891 0.18952 0.20182 0.20820 0.21743 0.21936 0.22498 0.22981 0.23997 0.24610 0.26109 0.26391 0.27123 0.27742 0.28226 0.28751 0.29417 0.30211 0.30357 0.31115 0.31788 0.32142 0.33075 0.33459 0.34425 0.34964 0.35167 0.35862 0.36158 0.36606 0.37105 0.38215 0.38484 0.38866 0.39089 0.39679 0.40507 0.40771 0.41861 0.42558 0.43166 0.43362 0.44338 0.45167 0.45265 0.46295 0.47710 0.47981 0.48144 0.49943 0.50942 0.51667 0.53903 0.54006 0.55643 0.57418 0.57486 0.58891 0.60010 0.60690 0.62140 0.63343 0.64193 0.65302 0.66264 0.66665 0.68717 0.69049 0.69782 0.71639 0.74305 0.75046 0.77431 0.78555 0.82795 0.86593 0.88580 0.89992 0.90641 0.91472 0.92405 0.93727 0.95091 0.97054 0.98013 0.99866 1.00973 1.03468 1.03805 1.06780 1.08371 1.08836 1.09063 1.10157 1.13790 1.14637 1.16816 1.17105 1.18015 1.20368 1.21450 1.23429 1.25757 1.30679 1.31817 1.36590 1.37768 1.47045 1.50098 1.52151 1.54642 22.28783 22.43021 22.47475 22.50386 22.51726 22.54734 22.57080 22.58806 22.60835 22.62396 22.65704 22.67042 22.70176 22.70856 22.76580 22.76858 22.79847 31.48325 31.58131 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 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.168311 -0.107617 0.180007 -0.061659 -0.351150 0.314225 -0.277753 0.340613 -0.655291 -0.401183 -0.401299 -0.391802 -0.387002 -0.233263 -0.218212 -0.241719 -0.243476 -0.242919 -0.254999 0.242882 0.217564 0.259296 0.227865 0.219389 0.246898 0.249542 0.262470 0.271736 0.244676 0.229419 0.231384 0.222176 0.222039 0.231419 0.224057 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 N N C C C C C C C C C C C C C C C C C -0.168311 -0.107617 0.180007 -0.061659 0.109296 0.314225 -0.018458 0.340613 0.038861 -0.151641 -0.138829 -0.120067 -0.142326 -0.003844 0.013172 -0.019544 -0.021437 -0.011500 -0.030942 0.00000 -1.85353576e+00 4.30770065e-01 1.18296579e-01 2.49875412e+02 -5.79321654e+00 2.23424143e+02 1.86192649e+01 6.13972031e-01 1.22028847e+02 -6.9813 -3.0875 -0.0006 -0.0004 -0.0001 8.1474 27.6072 45.8804 47.4496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5164 45.8456 47.4422 62.8706 68.5743 110.5149 135.3156 141.3792 209.1177 233.7850 259.6845 268.6390 316.5059 365.7867 391.3975 404.8140 407.8345 435.1644 481.0038 509.1352 554.3973 611.9178 615.8121 638.6964 654.6326 685.2160 701.2138 704.6962 713.1684 719.0430 771.1846 776.1749 787.5493 793.5951 854.6345 862.2506 924.2161 928.8158 933.9333 959.0061 980.6707 984.0750 987.1975 988.7940 996.2784 998.7048 1011.5875 1025.1524 1039.4008 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