Gaussian 09 GINC-KIMIK2030 CBGUSER 000170603 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.58006099999983 0 1 AuxInfo=1/0/N:20,11,12,13,14,18,16,17,15,19,1,9,10,8,6,7,4,5,3,2/E:(2,3,4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.4/rA:33ClP4O1NNNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;;;s4;s4s11;s5;s5s13;s6s8;s7s15;s9s10s16;s7s9;s1s8s10;s7;s11;s11;s12;s12;s13;s13;s14;s14;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32294.inp" -scrdir="/scratch/" chk=000170603.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170603 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 35 31 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 1 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 18 20 20 20 19 3 4 5 6 11 12 13 14 15 29 16 18 20 15 19 17 18 17 19 12 21 22 23 24 14 25 26 27 28 16 17 30 31 32 33 1.7131 1.5125 1.6661 1.6652 1.659 1.4546 1.4547 1.4548 1.455 1.4048 1.0106 1.3658 1.37 1.4439 1.352 1.3544 1.3716 1.3159 1.3549 1.3505 1.5008 1.0811 1.0812 1.0801 1.082 1.5008 1.0813 1.0811 1.0819 1.0801 1.381 1.3884 1.0816 1.0938 1.0925 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 2 2 15 16 16 18 15 17 17 4 4 12 12 21 4 4 11 11 23 5 5 14 14 25 5 5 13 13 27 6 6 8 7 7 15 9 9 10 7 7 9 1 1 8 7 7 7 31 31 32 2 2 2 2 2 2 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 11 12 13 14 15 29 29 18 20 20 19 18 19 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 8 16 16 15 17 17 10 16 16 9 30 30 8 10 10 31 32 33 32 33 33 112.6087 113.5899 118.821 103.9175 102.5189 103.7301 116.2076 116.3656 116.2373 116.3902 126.9171 118.6283 114.3586 107.3926 127.4723 125.1346 117.4541 104.6449 112.3937 115.6763 117.701 118.0982 118.4025 115.9387 119.3147 115.5209 118.5526 117.8306 115.189 117.6226 115.659 118.4091 118.115 115.9734 115.534 119.147 117.8612 118.5342 115.269 120.2644 121.9252 117.8104 134.5152 104.6744 120.8104 126.1705 111.1228 122.7067 112.1652 122.4876 125.3471 115.5534 115.622 128.8246 109.1006 108.8722 108.8642 108.869 108.8799 112.2098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 29 29 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 15 15 18 18 17 17 19 19 17 17 21 21 22 22 25 25 26 26 6 6 8 8 7 7 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 12 12 13 13 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 19 19 17 17 18 18 17 17 19 19 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 11 12 11 12 11 12 13 14 13 14 13 14 15 29 15 29 15 29 21 22 23 24 25 26 27 28 8 16 8 16 15 17 15 17 9 30 9 30 31 32 33 31 32 33 6 16 1 10 10 16 7 30 9 16 1 8 23 24 23 24 27 28 27 28 7 17 7 17 9 10 9 10 56.6444 -13.6042 179.998 109.7495 -72.2135 -142.462 -57.2908 12.96 179.9992 -109.75 73.1154 143.3662 175.1352 -8.6428 -59.9995 116.2225 47.9321 -135.8459 143.8754 0.6904 -0.3828 -144.3778 -0.7257 -143.832 144.3253 0.4182 -3.7518 176.2351 179.8883 -0.1248 -179.9973 0.012 -0.2339 179.7754 -0.0009 179.936 -179.7713 0.1656 -179.7198 -61.0301 61.5819 0.0041 118.6939 -118.6942 179.9741 -0.0133 -179.9671 0.0068 179.9757 0.0186 -0.0107 -179.9455 -179.9864 -0.034 179.9907 0.0167 -146.5689 0.0654 1.9067 148.541 -148.6337 -1.8075 -0.0364 146.7899 0.0197 -179.9908 -179.9931 -0.0036 -0.0192 -179.9781 179.9885 0.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59797 LenC2= 10560 LenP2D= 33181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.31D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00382 0.00646 0.01053 0.01531 0.01635 0.01793 0.02024 0.02215 0.02240 0.02278 0.02320 0.02344 0.02499 0.02560 0.02713 0.03223 0.03314 0.03703 0.03782 0.03960 0.04015 0.04289 0.04744 0.05107 0.05334 0.07382 0.07717 0.08663 0.08921 0.10062 0.10575 0.10692 0.11552 0.11890 0.12424 0.12465 0.13236 0.15736 0.15975 0.16012 0.16068 0.16142 0.16503 0.16911 0.18287 0.18523 0.21642 0.23535 0.23813 0.23972 0.24890 0.24965 0.25044 0.25145 0.25310 0.26185 0.27699 0.27735 0.27985 0.32132 0.32543 0.33017 0.34386 0.34533 0.34562 0.35579 0.35798 0.35815 0.35837 0.35902 0.35916 0.35990 0.36024 0.36211 0.36246 0.36869 0.38945 0.39451 0.40784 0.41805 0.45827 0.46159 0.46929 0.47501 0.49546 0.51375 0.51970 0.52904 0.54509 0.54896 0.60943 0.68839 RFO step: Lambda=-2.93589354D-07. 1 2 3 0.00218293 0.00000398 0.00000000 0.00000246 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.44625 3.01678 3.33973 3.37482 3.39070 2.87801 2.86943 2.84921 2.86428 2.61702 1.93274 2.65374 2.64622 2.77631 2.58425 2.56727 2.64986 2.53919 2.59234 2.52902 2.86264 2.06671 2.07242 2.06758 2.06682 2.86955 2.07216 2.06676 2.06784 2.07217 2.69017 2.71880 2.05793 2.08176 2.08714 2.08762 2.00972 1.99533 1.84643 1.86844 1.80441 1.92997 2.05936 2.12322 2.16079 2.08857 2.21876 1.95879 2.08865 1.84538 2.23972 2.19787 2.06259 1.81999 1.96878 1.98051 2.05913 2.10746 2.04508 2.01925 2.04934 1.97305 2.05701 2.09864 2.02370 2.05701 1.99373 2.05534 2.10503 2.00706 1.98692 2.05246 2.09639 2.06868 2.01257 2.04376 2.18181 2.05753 2.37678 1.84088 2.06549 2.20815 1.92708 2.14791 1.99144 2.11856 2.17318 1.99172 2.02744 2.26403 1.89827 1.93915 1.94129 1.88392 1.88275 1.91658 -1.33840 -2.55947 0.90110 -0.31997 2.93971 1.71864 -1.77848 -0.51753 2.25688 -2.76535 0.30296 1.56391 -3.07308 -0.13131 -0.95395 1.98782 1.04078 -2.30063 2.35032 -0.09304 -0.03270 -2.46132 -0.00013 -2.43734 2.33054 -0.10119 -0.20299 2.95312 -3.13151 0.02460 -3.13447 -0.00213 -0.01437 3.11798 0.00007 3.14024 -3.12071 0.01947 -3.12101 -1.04976 1.09108 -0.00497 2.06628 -2.07606 -3.12822 -0.00008 -3.13516 0.00720 3.12784 -0.00340 0.00207 -3.13806 -3.13026 -0.00024 3.13554 -0.00684 -2.64624 0.00265 -0.01516 2.63374 -2.62725 0.01486 -0.00878 2.63332 -0.03053 3.12118 3.12568 -0.00579 0.00351 -3.12815 3.13783 0.00617 0.00006 -0.00001 -0.00012 0.00007 0.00008 0.00006 -0.00003 0.00006 -0.00016 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00007 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00006 -0.00006 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00002 0.00005 -0.00003 0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00024 -0.00003 -0.00087 0.00046 0.00051 -0.00017 -0.00024 0.00057 -0.00028 0.00003 0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00010 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00000 0.00002 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00053 -0.00059 -0.00019 -0.00006 0.00032 0.00008 0.00019 0.00049 -0.00111 -0.00057 -0.00007 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00031 -0.00020 0.00025 -0.00045 0.00011 0.00004 0.00031 -0.00048 0.00043 -0.00012 -0.00042 0.00011 -0.00022 0.00009 0.00032 -0.00017 0.00030 -0.00006 0.00017 -0.00024 0.00004 0.00001 -0.00005 -0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00009 0.00007 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00137 0.00099 0.00094 0.00055 0.00114 0.00076 -0.00171 -0.00252 -0.00192 -0.00273 -0.00230 -0.00311 0.00143 0.00120 0.00210 0.00187 0.00223 0.00200 -0.00069 -0.00103 0.00069 0.00044 -0.00017 -0.00032 0.00107 0.00133 -0.00124 -0.00111 -0.00099 -0.00086 -0.00030 -0.00012 -0.00049 -0.00031 0.00002 0.00009 0.00020 0.00027 0.00057 0.00052 0.00052 0.00034 0.00030 0.00030 0.00002 -0.00011 0.00010 0.00018 0.00006 -0.00018 0.00010 0.00002 -0.00031 -0.00005 -0.00002 -0.00010 0.00047 0.00006 0.00031 -0.00011 -0.00054 -0.00089 -0.00004 -0.00039 0.00004 -0.00015 0.00018 -0.00002 0.00019 -0.00004 0.00033 0.00010 0.00010 0.00001 0.00023 0.00000 0.00002 0.00032 0.00006 0.00007 -0.00023 -0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00004 0.00002 -0.00020 0.00000 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00017 -0.00013 -0.00002 -0.00022 0.00013 -0.00043 -0.00039 0.00003 0.00021 0.00011 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00021 -0.00007 -0.00013 0.00022 0.00008 -0.00005 -0.00020 0.00050 -0.00011 -0.00021 -0.00006 0.00001 -0.00013 0.00003 0.00014 0.00020 0.00018 -0.00008 0.00000 -0.00016 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00019 0.00072 0.00043 0.00096 0.00047 0.00099 -0.00151 -0.00134 -0.00167 -0.00150 -0.00146 -0.00129 0.00094 0.00141 0.00082 0.00130 0.00073 0.00121 0.00040 0.00064 -0.00113 -0.00046 0.00044 0.00027 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0.00046 0.00003 0.00048 -0.00013 0.00017 -0.00040 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00010 0.00011 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00156 0.00170 0.00137 0.00151 0.00161 0.00175 -0.00322 -0.00386 -0.00360 -0.00423 -0.00377 -0.00441 0.00237 0.00262 0.00291 0.00316 0.00296 0.00321 -0.00028 -0.00040 -0.00045 -0.00002 0.00027 -0.00005 0.00126 0.00130 -0.00155 -0.00191 -0.00181 -0.00216 -0.00053 -0.00030 -0.00056 -0.00033 0.00013 0.00007 0.00016 0.00011 0.00103 0.00102 0.00102 0.00099 0.00098 0.00098 -0.00028 0.00004 0.00024 0.00025 -0.00006 -0.00030 0.00011 0.00016 -0.00035 -0.00007 -0.00021 -0.00023 0.00005 -0.00003 0.00027 0.00019 -0.00028 -0.00120 0.00033 -0.00058 0.00031 0.00006 -0.00005 -0.00030 0.00039 0.00015 0.00056 0.00033 3.44658 3.01676 3.33908 3.37528 3.39122 2.87816 2.86925 2.84984 2.86377 2.61698 1.93275 2.65378 2.64618 2.77631 2.58428 2.56713 2.64983 2.53920 2.59238 2.52906 2.86250 2.06671 2.07242 2.06762 2.06682 2.86954 2.07210 2.06668 2.06788 2.07219 2.69017 2.71881 2.05793 2.08176 2.08713 2.08764 2.01028 1.99492 1.84611 1.86836 1.80451 1.93018 2.05912 2.12333 2.15972 2.08820 2.21880 1.95875 2.08870 1.84537 2.23972 2.19788 2.06256 1.81997 1.96871 1.98061 2.05886 2.10758 2.04484 2.01945 2.04932 1.97316 2.05703 2.09896 2.02337 2.05652 1.99385 2.05499 2.10515 2.00752 1.98695 2.05293 2.09625 2.06886 2.01217 2.04375 2.18184 2.05751 2.37676 1.84086 2.06553 2.20817 1.92709 2.14788 1.99147 2.11857 2.17314 1.99170 2.02734 2.26414 1.89826 1.93914 1.94132 1.88392 1.88274 1.91657 -1.33684 -2.55776 0.90247 -0.31845 2.94132 1.72039 -1.78170 -0.52139 2.25329 -2.76958 0.29919 1.55951 -3.07071 -0.12869 -0.95104 1.99099 1.04374 -2.29742 2.35004 -0.09343 -0.03315 -2.46134 0.00014 -2.43740 2.33180 -0.09989 -0.20455 2.95121 -3.13333 0.02243 -3.13500 -0.00243 -0.01493 3.11764 0.00019 3.14031 -3.12055 0.01957 -3.11998 -1.04874 1.09210 -0.00398 2.06727 -2.07508 -3.12851 -0.00004 -3.13493 0.00746 3.12778 -0.00371 0.00218 -3.13789 -3.13061 -0.00031 3.13532 -0.00707 -2.64619 0.00263 -0.01489 2.63393 -2.62753 0.01366 -0.00845 2.63274 -0.03023 3.12124 3.12563 -0.00609 0.00390 -3.12801 3.13839 0.00649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000027 0.008593 0.002183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.388249e-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 1 2 2 2 2 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 18 20 20 20 19 3 4 5 6 11 12 13 14 15 29 16 18 20 15 19 17 18 17 19 12 21 22 23 24 14 25 26 27 28 16 17 30 31 32 33 1.8237 1.5964 1.7673 1.7859 1.7943 1.523 1.5184 1.5077 1.5157 1.3849 1.0228 1.4043 1.4003 1.4692 1.3675 1.3585 1.4022 1.3437 1.3718 1.3383 1.5148 1.0937 1.0967 1.0941 1.0937 1.5185 1.0965 1.0937 1.0943 1.0965 1.4236 1.4387 1.089 1.1016 1.1045 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 3 3 3 4 4 5 2 2 2 2 2 2 15 16 16 18 15 17 17 4 4 12 12 21 4 4 11 11 23 5 5 14 14 25 5 5 13 13 27 6 6 8 7 7 15 9 9 10 7 7 9 1 1 8 7 7 7 31 31 32 2 2 2 2 2 2 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 6 5 6 6 11 12 13 14 15 29 29 18 20 20 19 18 19 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 8 16 16 15 17 17 10 16 16 9 30 30 8 10 10 31 32 33 32 33 33 115.1484 114.3241 105.7924 107.0538 103.3852 110.5793 117.9926 121.6517 123.8044 119.666 127.1254 112.2304 119.671 105.7324 128.3266 125.9286 118.1778 104.2778 112.8026 113.475 117.9794 120.7486 117.1742 115.6947 117.4184 113.0473 117.8581 120.2431 115.9494 117.8578 114.2324 117.7622 120.6095 114.9958 113.842 117.5971 120.1141 118.5269 115.312 117.0987 125.0083 117.8881 136.1793 105.4748 118.344 126.5177 110.4133 123.0663 114.1013 121.3846 124.514 114.117 116.1638 129.7192 108.7626 111.1053 111.2275 107.9406 107.8734 109.8121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 29 29 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 15 15 18 18 17 17 19 19 17 17 21 21 22 22 25 25 26 26 6 6 8 8 7 7 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 11 11 12 12 13 13 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 19 19 17 17 18 18 17 17 19 19 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 11 12 11 12 11 12 13 14 13 14 13 14 15 29 15 29 15 29 21 22 23 24 25 26 27 28 8 16 8 16 15 17 15 17 9 30 9 30 31 32 33 31 32 33 6 16 1 10 10 16 7 30 9 16 1 8 23 24 23 24 27 28 27 28 7 17 7 17 9 10 9 -76.6845 -146.6466 51.6294 -18.3327 168.4329 98.4708 -101.8996 -29.6522 129.3099 -158.4427 17.3582 89.6056 -176.0748 -7.5235 -54.6574 113.8938 59.6324 -131.8164 134.6637 -5.3307 -1.8738 -141.023 -0.0077 -139.6495 133.5299 -5.7979 -11.6307 169.2011 -179.4225 1.4092 -179.5921 -0.1218 -0.8234 178.6469 0.0038 179.9225 -178.8033 1.1154 -178.821 -60.147 62.5145 -0.2846 118.3893 -118.9492 -179.234 -0.0047 -179.6316 0.4128 179.2118 -0.195 0.1184 -179.7974 -179.3504 -0.0138 179.6532 -0.392 -151.6184 0.1521 -0.8685 150.902 -150.5302 0.8514 -0.5033 150.8782 -1.7494 178.8306 179.0883 -0.3317 0.2011 -179.23 179.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 300.58006099999983 AuxInfo=1/0/N:20,11,12,13,14,18,16,17,15,19,1,9,10,8,6,7,4,5,3,2/E:(2,3,4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.4/rA:33ClP4O1NNNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;;;s4;s4s11;s5;s5s13;s6s8;s7s15;s9s10s16;s7s9;s1s8s10;s7;s11;s11;s12;s12;s13;s13;s14;s14;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.405068 0.000000 6.905180 1.512466 0.000000 5.092536 1.666077 2.645908 0.000000 4.744120 1.665191 2.660112 2.623598 0.000000 4.989222 1.659044 2.731167 2.593557 2.614708 0.000000 5.660571 4.746633 5.625585 5.324288 5.435900 3.089235 0.000000 2.602089 3.087893 4.576715 3.178897 2.925300 2.390792 3.677644 0.000000 5.027929 6.274778 7.428187 6.568231 6.588823 4.708694 2.229097 4.081745 0.000000 2.599912 5.392973 6.814666 5.419878 5.275017 4.233074 3.484502 2.439617 2.431175 0.000000 6.056911 2.651817 3.162340 1.454583 3.984079 3.186465 5.455189 4.119223 6.823910 6.034155 0.000000 6.337627 2.654192 2.912633 1.454725 3.618485 3.848108 6.574673 4.618890 7.919625 6.823961 1.500784 0.000000 5.461827 2.651678 3.187240 3.984708 1.454835 3.221815 5.671712 3.724945 6.863886 5.771923 5.244407 4.919148 0.000000 5.890444 2.654030 2.934097 3.618999 1.455037 3.871484 6.719250 4.343592 7.947152 6.640546 4.919121 4.184564 1.500765 0.000000 3.862240 2.743325 4.053283 3.206650 3.137277 1.404825 2.533308 1.351991 3.575984 2.828254 3.860552 4.625069 3.745491 4.548954 0.000000 4.333597 4.005417 5.162743 4.446186 4.459597 2.435720 1.365820 2.340385 2.276316 2.407546 4.831318 5.814110 4.856557 5.830861 1.381044 0.000000 3.824150 5.150793 6.426417 5.386606 5.345348 3.704717 2.180355 2.722962 1.371622 1.354872 5.814350 6.783118 5.738077 6.731116 2.408161 1.388419 0.000000 5.948925 6.033402 6.981634 6.493315 6.588904 4.382690 1.370004 4.464645 1.315917 3.445581 6.600681 7.770849 6.788009 7.898549 3.575075 2.204775 2.127361 0.000000 1.713119 4.441910 5.929249 4.383813 4.146152 3.611032 3.950494 1.354400 3.567461 1.350499 5.209089 5.782515 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 0.74383 1.22402 0.97463 1.00930 1.09901 0.89055 1.80376 1.78410 1.80086 0.22646 0.22809 0.22752 0.94531 0.69369 0.89886 0.91890 0.53858 0.92835 0.74215 1.22744 0.95248 1.02745 1.02271 0.17047 1.83112 1.83310 1.83371 0.16509 0.16457 0.16458 0.58328 0.60572 0.61323 0.23783 0.30073 0.30815 1.13251 0.85918 0.94969 0.99204 1.07192 1.12843 1.19483 0.39283 0.40531 0.45806 1.15953 0.83042 0.85001 0.87688 0.98060 1.11153 0.93388 0.18264 0.33458 0.08178 1.15954 0.83039 0.85245 0.87749 0.98059 1.10846 0.93428 0.17805 0.33587 0.08014 1.15902 0.83112 0.79115 0.89160 0.97651 0.99449 1.20390 0.23799 0.26695 0.52867 1.15910 0.83101 0.83006 0.66488 0.99730 0.99068 1.14251 0.06686 0.05243 0.39839 1.15966 0.83031 0.88272 0.73346 1.13409 0.93472 0.89138 0.15007 -0.08455 0.26406 1.15974 0.83029 0.89040 0.73691 1.10635 0.95292 0.88223 0.22976 -0.05828 0.26573 1.15975 0.83028 0.89242 0.72949 1.03723 1.01864 0.87751 0.01962 0.05182 0.26068 1.17421 0.81431 0.75202 0.57400 0.90202 0.89007 0.88691 0.11070 0.14582 0.17292 1.17422 0.81428 0.75377 0.58925 0.84584 0.92822 0.90476 0.07299 0.17373 0.16540 1.17421 0.81429 0.75215 0.57641 0.90049 0.98921 0.78904 0.10602 0.24870 0.06890 1.17421 0.81427 0.75341 0.58975 0.84567 0.99888 0.83441 0.07343 0.23860 0.09987 1.17429 0.81403 0.77326 0.16511 0.88794 0.88252 0.81649 0.05301 -0.01381 0.15069 1.17405 0.81390 0.75570 0.24587 0.95663 0.85020 0.90169 -0.02602 -0.01601 0.21795 1.17423 0.81397 0.77505 0.31859 0.88859 0.90671 0.83770 0.12742 0.03833 0.20607 1.17435 0.81410 0.78110 0.41952 0.83986 0.94061 0.82002 0.10991 0.16120 0.20162 1.17428 0.81428 0.77194 0.51057 0.89398 0.85742 0.83790 0.31254 0.03098 0.22820 1.17417 0.81436 0.73532 0.72340 0.94309 0.82048 0.96476 0.18605 0.11435 0.18089 0.51956 0.22157 0.51993 0.23404 0.51336 0.20519 0.51958 0.22665 0.51956 0.22979 0.51925 0.22038 0.51942 0.22688 0.51377 0.20848 0.49497 0.13344 0.51455 0.21415 0.51124 0.23960 0.51518 0.23836 0.51501 0.23580 1.7452 -7.7278 1.5090 8.0649 -146.1794 -127.7958 -121.2504 25.9978 -6.4342 4.2351 -14.4375 3.9460 10.4914 25.9978 -6.4342 4.2351 51.1252 -97.7611 2.9570 -52.4530 -43.5685 3.8578 3.8722 -13.5343 14.1849 18.0510 -5095.0712 -2262.3712 -1069.5024 462.7738 -118.7330 266.0266 46.7034 -35.3342 52.6716 -1189.7958 -944.7441 -566.6268 48.1835 -35.7898 42.7429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.58006099999983 AuxInfo=1/0/N:20,11,12,13,14,18,16,17,15,19,1,9,10,8,6,7,4,5,3,2/E:(2,3,4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.4/rA:33ClP4O1NNNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;;;s4;s4s11;s5;s5s13;s6s8;s7s15;s9s10s16;s7s9;s1s8s10;s7;s11;s11;s12;s12;s13;s13;s14;s14;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.389787 0.000000 6.978701 1.596412 0.000000 5.054425 1.767309 2.840751 0.000000 4.959173 1.785879 2.843683 2.857267 0.000000 5.017789 1.794279 2.706857 2.794814 2.943041 0.000000 5.861242 5.015165 5.670467 5.548632 5.995391 3.235502 0.000000 2.682548 3.109635 4.600947 3.247709 3.287677 2.348058 3.771101 0.000000 5.171989 6.485833 7.496740 6.705083 7.115148 4.824375 2.302838 4.137347 0.000000 2.696141 5.460430 6.839575 5.441923 5.663064 4.246695 3.581627 2.441382 2.477398 0.000000 5.644954 2.823022 3.604258 1.522975 3.302771 4.224966 7.059915 4.399259 8.098203 6.592153 0.000000 4.166942 2.871485 4.170554 1.518435 3.151337 3.776199 6.287104 3.211901 6.976070 5.244756 1.514845 0.000000 4.721149 2.908397 3.900091 4.121283 1.507736 3.312355 5.847381 3.279176 6.751709 5.312164 4.718005 4.262419 0.000000 6.069028 2.857664 3.274141 4.249439 1.515712 3.814996 6.698999 4.452822 7.936639 6.666258 4.601378 4.642902 1.518501 0.000000 3.974419 2.852510 4.044154 3.349025 3.572351 1.384870 2.623625 1.367527 3.656376 2.864932 4.763413 3.878884 3.613802 4.561007 0.000000 4.498001 4.179887 5.171337 4.600894 4.955790 2.491282 1.404298 2.391213 2.333140 2.470924 6.056156 5.120339 4.806117 5.814892 1.423578 0.000000 3.945736 5.299357 6.464631 5.484871 5.817530 3.765443 2.262770 2.746902 1.402243 1.371806 6.829257 5.660402 5.506467 6.727099 2.457901 1.438726 0.000000 6.111492 6.288422 7.045785 6.676768 7.143201 4.523348 1.400318 4.529287 1.343682 3.504905 8.158123 7.231316 6.863296 7.866022 3.653458 2.235920 2.168208 0.000000 1.823675 4.462179 5.955770 4.395850 4.488231 3.588237 4.039431 1.358538 3.605223 1.338302 5.429643 4.057846 4.252616 5.588254 2.338874 2.675603 2.257417 4.379437 0.000000 7.055929 5.016326 5.246357 5.739364 6.219888 3.353715 1.469160 4.678930 3.706690 4.977685 7.252387 6.767634 6.212438 6.764796 3.346711 2.586381 3.705697 2.556103 5.243750 0.000000 6.422074 3.662803 4.185359 2.200574 4.360918 4.966620 7.621294 5.237948 8.682977 7.288867 1.093656 2.277040 5.793980 5.611629 5.514989 6.709808 7.480772 8.700513 6.203751 7.741171 0.000000 6.058102 2.929714 3.525074 2.255956 2.952937 4.582162 7.638625 4.856427 8.746022 7.177382 1.096679 2.239394 4.403896 4.024853 5.248300 6.621803 7.439678 8.790255 5.944440 7.773426 1.854412 0.000000 3.538964 2.997732 4.437072 2.243388 2.660099 3.860918 6.400387 2.908438 6.936731 4.983486 2.245177 1.094118 3.542750 4.101549 3.833895 5.125541 5.556803 7.299614 3.685319 6.991581 3.178449 2.527016 0.000000 4.014096 3.726961 5.014135 2.191387 4.163890 4.293581 6.339038 3.430668 6.786340 5.047352 2.271548 1.093713 5.148278 5.673011 4.142015 5.184384 5.535739 7.138043 3.990680 6.936808 2.624878 3.169043 1.854873 0.000000 4.726206 3.057317 3.999247 4.404502 2.240704 2.847575 4.970203 2.979585 5.918038 4.763543 5.291171 4.724911 1.096538 2.249322 3.029829 4.031690 4.770338 5.957865 3.906098 5.347975 6.327223 5.142051 4.114456 5.497805 0.000000 4.280518 3.762490 4.886273 4.669159 2.196138 4.158557 6.474830 3.516870 7.048716 5.325459 5.082674 4.453734 1.093683 2.278870 4.182296 5.318850 5.768851 7.350241 4.218564 7.019040 6.175868 4.742692 3.535461 5.270520 1.847171 0.000000 6.588156 3.691316 4.012680 4.857961 2.199002 4.845849 7.773046 5.294017 8.932313 7.508533 4.886220 5.061187 2.273891 1.094252 5.555911 6.842302 7.687132 8.921241 6.362715 7.854860 5.869748 4.110160 4.450919 6.124205 3.175574 2.624417 0.000000 6.836052 2.967481 2.898436 4.593499 2.244923 3.755034 6.530831 4.908363 8.016633 7.065718 5.103234 5.282583 2.258023 1.096545 4.707984 5.851740 6.916261 7.766332 6.108341 6.375145 6.031480 4.578376 4.901036 6.295408 2.552999 3.186496 1.850898 0.000000 5.962131 2.377823 2.685941 3.446855 3.700356 1.022761 2.998007 3.279646 4.964900 4.876844 4.879176 4.624889 4.044662 4.337624 2.089542 2.722138 4.138403 4.385992 4.420325 2.680677 5.505433 5.230300 4.815893 5.109529 3.474871 4.981219 5.391465 4.022271 0.000000 7.170740 7.187948 7.802562 7.609213 8.114713 5.410488 2.176044 5.606947 2.156301 4.526886 9.107716 8.241780 7.826758 8.769139 4.669102 3.273954 3.226586 1.089009 5.459433 2.841513 9.603011 9.750140 8.353240 8.133058 6.882510 8.351674 9.840354 8.582502 5.124411 0.000000 7.938851 6.102028 6.239854 6.789236 7.310445 4.455080 2.100748 5.683229 3.964517 5.668122 8.300406 7.818182 7.252395 7.801607 4.385152 3.443686 4.321444 2.646732 6.115498 1.101620 8.739337 8.845186 8.064054 7.929134 6.345874 8.046378 8.893379 7.359888 3.751253 2.480354 0.000000 7.195593 4.643874 4.751255 5.175361 6.082277 3.178309 2.132335 4.732586 4.315358 5.326028 6.660097 6.319568 6.341835 6.751612 3.408071 2.939456 4.153541 3.269045 5.435858 1.104469 7.028094 7.245250 6.702242 6.457461 5.615723 7.194933 7.814681 6.365344 2.428923 3.593103 1.784091 0.000000 7.239595 4.752641 4.831608 5.792015 5.811210 3.178095 2.134044 4.764460 4.329741 5.356999 7.264381 6.873040 5.688185 6.129530 3.429866 2.955436 4.174742 3.273694 5.471995 1.104723 7.844939 7.637965 6.993356 7.206733 4.782566 6.559298 7.217446 5.626618 2.410994 3.590349 1.783536 1.807585 0.000000 0.3790144 0.2281473 0.1755729 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= 234 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59797 LenC2= 10494 LenP2D= 32793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.46D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1646.74677291112 -1646.55942664393 0.187346267188 -1647.02662372326 -0.467197079327 -1647.11479039592 -0.088166672664 -1647.20345653439 -0.088666138472 -1647.21285307110 -0.009396536705 -1647.21446037503 -0.001607303928 -1647.21475633229 -0.000295957262 -1647.21476899330 -0.000012661008 -1647.21477173055 -0.000002737250 -1647.21487345141 -0.000101720868 -1647.21487323726 0.000000214158 -1647.21487388056 -0.000000643303 -1647.21487409279 -0.000000212235 -1647.21487412909 -0.000000036300 -1647.21487412977 -0.000000000673 -1647.21487413012 -0.000000000358 -1647.21487413013 -0.000000000011 -1647.21487413009 0.000000000041 -1647.21487413 19 1.643562361451e+03 -7.727047932750e+03 2.511282627122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86625784e-01 -3.04036776e+00 5.93701284e-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 17 15 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010430563 0.044482317 -0.008333784 -0.016946334 0.045856437 -0.014128966 0.050504554 -0.079637549 0.027976642 -0.009142939 0.033883234 -0.021471288 -0.008259933 0.036683712 -0.004923033 -0.051809805 -0.011382513 0.005787910 0.001891035 -0.032999554 0.006345336 0.005874360 -0.004745332 0.000066027 -0.033299912 0.016207710 -0.004143592 0.001366378 0.010486758 -0.001896160 -0.004104784 -0.013479231 -0.021977771 0.022885754 0.000205094 -0.021123821 -0.004006446 0.003756442 0.025541181 0.023250208 0.011372348 0.016060268 0.023590151 0.010915993 -0.001298487 0.008211160 -0.016766355 0.003811462 -0.012254091 0.035313441 -0.007210715 -0.012599404 -0.013297480 0.002073988 -0.014149470 -0.027910863 0.004858629 -0.000576743 -0.001630586 0.000497375 -0.006584667 0.001424013 -0.006717684 0.001262428 -0.012759519 0.000518830 0.005871506 -0.006989224 0.006849108 0.003294490 0.007264019 -0.004088383 0.000901499 -0.009801657 0.007779724 -0.006758983 0.005461390 0.004012748 0.003146676 0.008180109 -0.001857141 0.006487399 -0.009535094 -0.000228501 0.003254743 -0.007651282 0.002590849 -0.002865607 -0.003986416 0.000717126 -0.001420181 -0.004620564 0.000845408 0.006393091 -0.008110144 -0.003360760 0.006163302 -0.006189653 0.006427473 0.079637549 0.017831964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1647.28153370414 -1647.28161387899 -0.000080174851 -1647.28161020620 0.000003672790 -1647.28161501105 -0.000004804851 -1647.28187505481 -0.000260043758 -1647.28187472640 0.000000328409 -1647.28187533665 -0.000000610245 -1647.28187555620 -0.000000219551 -1647.28187560636 -0.000000050165 -1647.28187560763 -0.000000001269 -1647.28187560773 -0.000000000097 -1647.28187560779 -0.000000000068 -1647.28187560781 -0.000000000020 -1647.28187561 13 1.641245148223e+03 -7.632093321996e+03 2.465380600394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 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 -100.702543 -76.495745 -18.737643 -14.101852 -14.056334 -14.030718 -14.028509 -14.026790 -14.021973 -14.018177 -10.031092 -10.026133 -9.994291 -9.988882 -9.983193 -9.980641 -9.953864 -9.951566 -9.944715 -9.940288 -9.181533 -7.007484 -6.993943 -6.992700 -6.466385 -4.683323 -4.682187 -4.681666 -0.981969 -0.942617 -0.921650 -0.891502 -0.888055 -0.871691 -0.850813 -0.821764 -0.777449 -0.731792 -0.692690 -0.673595 -0.633543 -0.611040 -0.604106 -0.579437 -0.576754 -0.566643 -0.545074 -0.527740 -0.506806 -0.493601 -0.482049 -0.474822 -0.467040 -0.448191 -0.443916 -0.431560 -0.431367 -0.423561 -0.407626 -0.392156 -0.380079 -0.374148 -0.358806 -0.351735 -0.344340 -0.331235 -0.329899 -0.316289 -0.314645 -0.292500 -0.280973 -0.271104 -0.270332 -0.255762 -0.249677 -0.247769 -0.244518 -0.225175 -0.222899 -0.219971 -0.217158 -0.091592 -0.061743 -0.035435 -0.024968 -0.015730 -0.009176 0.023828 0.027356 0.032737 0.044566 0.048203 0.059387 0.071063 0.079564 0.082563 0.088941 0.092971 0.094574 0.097307 0.112273 0.119187 0.128408 0.132950 0.143048 0.155190 0.165408 0.177854 0.181659 0.185427 0.191634 0.192528 0.205459 0.207794 0.215750 0.224329 0.231455 0.241299 0.247425 0.250226 0.252745 0.257170 0.269023 0.277622 0.283387 0.288217 0.303224 0.310464 0.314112 0.318859 0.325036 0.336038 0.337516 0.344520 0.345065 0.351457 0.353769 0.363974 0.369593 0.381241 0.383048 0.408259 0.409576 0.415714 0.418832 0.431505 0.434040 0.462099 0.474678 0.483259 0.488996 0.497290 0.527209 0.531762 0.540941 0.544525 0.562979 0.575348 0.594622 0.598582 0.610106 0.620689 0.625786 0.638965 0.641753 0.651338 0.664558 0.696860 0.707268 0.722380 0.732991 0.749842 0.751925 0.760161 0.777949 0.788767 0.808917 0.818124 0.824636 0.840614 0.846882 0.857705 0.892065 0.905886 0.909891 0.923784 0.932613 0.938877 0.975244 0.987353 1.003284 1.025336 1.038512 1.046730 1.073540 1.094460 1.105020 1.115849 1.127514 1.133862 1.200712 1.206358 1.214033 1.220895 1.224635 1.259418 1.296688 1.342176 1.394302 1.415885 1.477610 1.514950 1.534910 1.653420 4.683664 4.709568 4.774325 5.880205 5.906837 5.909695 6.282370 8.825253 22.321956 22.410234 22.433863 22.459178 22.463832 22.493115 22.570115 22.573192 22.586597 22.684955 31.438805 31.452555 31.460526 31.491193 31.531810 31.547327 31.554365 41.534200 166.647662 217.728054 137.016821 106.133068 29.118851 22.045398 22.044695 22.046951 22.044497 22.046712 22.045310 22.046497 15.956465 15.957299 15.954799 15.953433 15.957382 15.952100 15.957757 15.957487 15.957517 15.957208 21.398104 20.478665 20.497085 20.498394 15.607201 14.673736 14.670955 14.675072 1.784182 1.880039 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 0.74385 1.22399 0.97490 1.00985 1.09549 0.90914 1.80076 1.78646 1.79998 0.22729 0.22855 0.22795 0.89995 0.71550 0.88322 0.90475 0.65338 0.93222 0.74225 1.22731 0.95431 1.02678 1.03103 0.29832 1.82705 1.83180 1.83068 0.16679 0.16434 0.16541 0.52339 0.59392 0.57413 0.28526 0.16490 0.30799 1.13270 0.85904 0.96479 1.00332 1.15824 0.98478 1.17490 0.47563 0.37862 0.48370 1.15987 0.83025 0.86394 0.92984 0.98071 0.99203 0.92379 0.26580 0.25765 0.21456 1.15981 0.83035 0.85611 0.91125 0.99139 0.98037 0.93981 0.29369 0.28076 0.19163 1.15920 0.83106 0.80257 0.87307 0.95275 0.99258 1.15571 0.27819 0.25776 0.49666 1.15920 0.83102 0.82809 0.70341 0.97723 0.98276 1.12316 0.08429 0.08515 0.38522 1.15964 0.83036 0.87507 0.74706 1.13587 0.90779 0.91898 0.23922 -0.08439 0.27517 1.15987 0.83019 0.89702 0.77043 1.04965 0.96760 0.87785 0.19298 0.02263 0.25739 1.15974 0.83032 0.89037 0.73170 1.00018 1.04155 0.89352 -0.06606 0.12595 0.25064 1.17434 0.81429 0.75299 0.61056 0.83024 0.87188 0.92622 0.07700 0.11563 0.21981 1.17435 0.81426 0.75773 0.60423 0.87878 0.81033 0.93525 0.09491 0.07727 0.21816 1.17434 0.81430 0.75638 0.59274 0.91355 0.93032 0.78245 0.13498 0.17237 0.09144 1.17434 0.81429 0.75372 0.59958 0.91593 0.94569 0.76648 0.13523 0.19924 0.08274 1.17437 0.81406 0.77427 0.20074 0.89213 0.86157 0.80570 0.04772 -0.02281 0.15541 1.17417 0.81402 0.74978 0.31280 0.91029 0.84743 0.88529 -0.05072 0.00236 0.21294 1.17433 0.81404 0.77215 0.36837 0.87134 0.88292 0.82820 0.05625 0.11037 0.20633 1.17444 0.81413 0.78323 0.42819 0.85555 0.89245 0.81457 0.10949 0.14745 0.20603 1.17437 0.81432 0.76252 0.55146 0.88440 0.82405 0.82715 0.25423 0.07670 0.21009 1.17422 0.81443 0.73400 0.72309 0.96479 0.78084 0.95554 0.20724 0.09192 0.19310 0.51337 0.23473 0.50976 0.23345 0.50660 0.21037 0.51323 0.23290 0.51232 0.24210 0.51283 0.22930 0.51365 0.23727 0.50930 0.22694 0.48682 0.14752 0.51072 0.22113 0.50854 0.24580 0.50819 0.23371 0.50910 0.24262 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 Cl P O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.017232 1.284358 -0.615742 -0.418434 -0.435171 -0.799539 -0.159531 -0.004765 -0.025615 0.142092 -0.392956 -0.365278 -0.362874 -0.387245 0.296845 0.141636 -0.084311 -0.225521 -0.379296 -0.639163 0.251901 0.256788 0.283030 0.253869 0.245581 0.257871 0.249078 0.263768 0.365657 0.268157 0.245660 0.258102 0.248280 0.00000 1.89628321e-01 -1.72183161e+00 1.23195749e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4820 -4.3765 3.1313 5.4029 -137.3136 -136.8222 -122.0555 34.8229 -6.6679 -1.9329 -5.2498 -4.7585 10.0083 34.8229 -6.6679 -1.9329 -31.1778 -5.0265 30.3136 -91.2566 -28.1462 27.8460 -2.4219 4.5853 35.1255 16.7414 -5015.0373 -2368.8406 -1178.2071 475.4913 38.1468 351.3895 219.6864 103.9912 222.3799 -1278.7089 -926.1959 -591.6232 85.6754 -8.1325 25.8792 0 -1647.2818756 5.299E-9 5.78E-5 -3.903115,-3.5377931,7.4409081,25.8899468,-4.9573999,-1.4370642 C01 [X(C10H13Cl1N7O1P1)] 0.1896283 -1.7218316 1.2319575 @ 0.000016452 0.000056564 -0.000019506 0.000067901 -0.000055071 -0.000161107 -0.000024023 0.000002014 0.000000333 -0.000093984 0.000018344 0.000157407 0.000213013 0.000022198 0.000111357 -0.000079105 0.000008378 -0.000089858 -0.000029895 -0.000022324 -0.000020656 -0.000032821 0.000020981 -0.000006509 -0.000003203 0.000023175 0.000033947 -0.000019540 0.000042413 -0.000005208 0.000002160 0.000056301 -0.000030344 0.000136838 -0.000117499 0.000011080 -0.000094523 0.000154307 0.000063165 -0.000141893 -0.000030076 -0.000196223 0.000025216 0.000016527 0.000082546 0.000002466 0.000013633 -0.000019180 -0.000019091 -0.000060559 -0.000034931 0.000034261 -0.000004237 0.000033311 0.000022068 -0.000110003 0.000039358 0.000002268 0.000000954 0.000000440 -0.000017190 0.000002791 -0.000022735 -0.000009452 0.000013806 0.000002507 -0.000042961 0.000012426 -0.000006032 -0.000016822 0.000024872 -0.000010892 0.000020679 -0.000062392 -0.000011086 0.000013040 -0.000020556 -0.000005951 0.000011983 -0.000002865 0.000006859 0.000042331 -0.000002623 0.000024605 0.000005006 0.000012064 0.000059900 -0.000001590 -0.000001592 0.000000163 0.000002015 -0.000003562 -0.000001009 0.000007453 -0.000003313 0.000006916 0.000000943 -0.000005076 0.000007331 300.58006099999983 AuxInfo=1/0/N:20,11,12,13,14,18,16,17,15,19,1,9,10,8,6,7,4,5,3,2/E:(2,3,4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.4/rA:33ClP4O1NNNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;;;s4;s4s11;s5;s5s13;s6s8;s7s15;s9s10s16;s7s9;s1s8s10;s7;s11;s11;s12;s12;s13;s13;s14;s14;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000170603 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H13ClN7OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.58006099999983 0 1 AuxInfo=1/0/N:20,11,12,13,14,18,16,17,15,19,1,9,10,8,6,7,4,5,3,2/E:(2,3,4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.4/rA:33ClP4O1NNNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;;;s4;s4s11;s5;s5s13;s6s8;s7s15;s9s10s16;s7s9;s1s8s10;s7;s11;s11;s12;s12;s13;s13;s14;s14;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1730.inp" -scrdir="/scratch/" chk=000170603-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 000170603 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 35 31 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 3 1 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000212 0.000065 0.098086 0.024395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.711422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.1857366647 242 556 242 81 81 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 33 33 33 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 0 300.58006099999983 AuxInfo=1/0/N:20,11,12,13,14,18,16,17,15,19,1,9,10,8,6,7,4,5,3,2/E:(2,3,4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.4/rA:33ClP4O1NNNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;;;s4;s4s11;s5;s5s13;s6s8;s7s15;s9s10s16;s7s9;s1s8s10;s7;s11;s11;s12;s12;s13;s13;s14;s14;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.389787 0.000000 6.978701 1.596412 0.000000 5.054425 1.767309 2.840751 0.000000 4.959173 1.785879 2.843683 2.857267 0.000000 5.017788 1.794278 2.706858 2.794814 2.943040 0.000000 5.861242 5.015165 5.670467 5.548632 5.995391 3.235502 0.000000 2.682547 3.109635 4.600947 3.247709 3.287677 2.348058 3.771101 0.000000 5.171989 6.485833 7.496740 6.705083 7.115148 4.824375 2.302838 4.137346 0.000000 2.696142 5.460430 6.839575 5.441923 5.663065 4.246695 3.581627 2.441382 2.477398 0.000000 5.644953 2.823022 3.604258 1.522975 3.302770 4.224965 7.059915 4.399259 8.098203 6.592153 0.000000 4.166942 2.871486 4.170554 1.518435 3.151338 3.776199 6.287104 3.211901 6.976069 5.244756 1.514846 0.000000 4.721149 2.908397 3.900091 4.121283 1.507736 3.312355 5.847381 3.279176 6.751709 5.312164 4.718004 4.262419 0.000000 6.069028 2.857664 3.274142 4.249439 1.515712 3.814996 6.698999 4.452822 7.936638 6.666258 4.601378 4.642902 1.518500 0.000000 3.974420 2.852510 4.044154 3.349025 3.572352 1.384870 2.623625 1.367527 3.656376 2.864932 4.763413 3.878884 3.613802 4.561007 0.000000 4.498001 4.179888 5.171338 4.600895 4.955791 2.491283 1.404297 2.391214 2.333139 2.470924 6.056156 5.120340 4.806117 5.814893 1.423579 0.000000 3.945735 5.299357 6.464632 5.484871 5.817530 3.765443 2.262769 2.746901 1.402243 1.371806 6.829257 5.660402 5.506467 6.727098 2.457901 1.438725 0.000000 6.111492 6.288423 7.045786 6.676768 7.143202 4.523348 1.400318 4.529287 1.343681 3.504905 8.158123 7.231316 6.863297 7.866022 3.653458 2.235920 2.168208 0.000000 1.823675 4.462179 5.955770 4.395849 4.488231 3.588237 4.039431 1.358538 3.605223 1.338303 5.429642 4.057845 4.252616 5.588253 2.338874 2.675603 2.257417 4.379437 0.000000 7.055928 5.016326 5.246357 5.739363 6.219887 3.353715 1.469160 4.678929 3.706689 4.977685 7.252387 6.767633 6.212438 6.764796 3.346710 2.586381 3.705696 2.556103 5.243750 0.000000 6.422074 3.662802 4.185359 2.200574 4.360918 4.966620 7.621294 5.237949 8.682976 7.288867 1.093656 2.277040 5.793979 5.611628 5.514989 6.709808 7.480772 8.700513 6.203750 7.741171 0.000000 6.058102 2.929713 3.525074 2.255956 2.952937 4.582161 7.638625 4.856427 8.746021 7.177382 1.096679 2.239394 4.403895 4.024853 5.248300 6.621804 7.439678 8.790255 5.944440 7.773426 1.854412 0.000000 3.538964 2.997733 4.437073 2.243388 2.660100 3.860918 6.400387 2.908439 6.936730 4.983487 2.245177 1.094118 3.542750 4.101549 3.833895 5.125542 5.556803 7.299614 3.685318 6.991581 3.178449 2.527016 0.000000 4.014096 3.726961 5.014135 2.191387 4.163890 4.293581 6.339037 3.430669 6.786340 5.047352 2.271548 1.093713 5.148278 5.673011 4.142015 5.184384 5.535739 7.138044 3.990680 6.936808 2.624878 3.169043 1.854873 0.000000 4.726206 3.057317 3.999248 4.404502 2.240704 2.847574 4.970203 2.979584 5.918038 4.763543 5.291171 4.724911 1.096538 2.249322 3.029828 4.031690 4.770337 5.957865 3.906097 5.347974 6.327223 5.142051 4.114456 5.497805 0.000000 4.280519 3.762490 4.886274 4.669159 2.196138 4.158557 6.474830 3.516870 7.048716 5.325460 5.082674 4.453734 1.093683 2.278870 4.182296 5.318851 5.768851 7.350242 4.218564 7.019040 6.175868 4.742692 3.535461 5.270521 1.847171 0.000000 6.588156 3.691316 4.012680 4.857961 2.199002 4.845849 7.773045 5.294017 8.932312 7.508533 4.886220 5.061187 2.273891 1.094251 5.555911 6.842302 7.687132 8.921242 6.362714 7.854860 5.869748 4.110160 4.450919 6.124205 3.175574 2.624417 0.000000 6.836051 2.967481 2.898436 4.593499 2.244923 3.755034 6.530831 4.908363 8.016633 7.065718 5.103234 5.282583 2.258023 1.096545 4.707984 5.851741 6.916261 7.766333 6.108341 6.375145 6.031480 4.578376 4.901036 6.295408 2.552999 3.186496 1.850897 0.000000 5.962131 2.377823 2.685941 3.446855 3.700357 1.022761 2.998007 3.279646 4.964900 4.876844 4.879176 4.624889 4.044662 4.337625 2.089542 2.722138 4.138403 4.385992 4.420325 2.680676 5.505433 5.230300 4.815893 5.109529 3.474871 4.981220 5.391465 4.022272 0.000000 7.170740 7.187948 7.802562 7.609213 8.114714 5.410489 2.176044 5.606947 2.156301 4.526885 9.107716 8.241779 7.826759 8.769139 4.669102 3.273954 3.226586 1.089009 5.459433 2.841513 9.603011 9.750140 8.353240 8.133058 6.882509 8.351675 9.840354 8.582503 5.124411 0.000000 7.938851 6.102028 6.239855 6.789235 7.310445 4.455080 2.100748 5.683228 3.964516 5.668121 8.300405 7.818181 7.252395 7.801608 4.385152 3.443685 4.321443 2.646732 6.115497 1.101620 8.739336 8.845186 8.064054 7.929133 6.345874 8.046378 8.893378 7.359889 3.751252 2.480354 0.000000 7.195592 4.643874 4.751254 5.175360 6.082277 3.178309 2.132335 4.732586 4.315358 5.326028 6.660097 6.319567 6.341835 6.751612 3.408070 2.939456 4.153540 3.269046 5.435858 1.104470 7.028094 7.245249 6.702241 6.457460 5.615722 7.194932 7.814680 6.365344 2.428922 3.593103 1.784092 0.000000 7.239595 4.752641 4.831608 5.792015 5.811210 3.178095 2.134044 4.764460 4.329741 5.356999 7.264380 6.873040 5.688185 6.129530 3.429866 2.955436 4.174742 3.273694 5.471996 1.104723 7.844938 7.637964 6.993357 7.206733 4.782567 6.559298 7.217446 5.626619 2.410994 3.590350 1.783535 1.807585 0.000000 C10H13ClN7OP 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 0 300.58006099999983 AuxInfo=1/0/N:20,11,12,13,14,18,16,17,15,19,1,9,10,8,6,7,4,5,3,2/E:(2,3,4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1,20.4/rA:33ClP4O1NNNNN2N2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;;;s4;s4s11;s5;s5s13;s6s8;s7s15;s9s10s16;s7s9;s1s8s10;s7;s11;s11;s12;s12;s13;s13;s14;s14;s6;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3790144 0.2281473 0.1755729 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59797 LenC2= 10494 LenP2D= 32793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.46D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1646.81705313568 -1646.24898994876 0.568063186917 -1647.01157496711 -0.762585018351 -1647.20702739819 -0.195452431079 -1647.26272892049 -0.055701522293 -1647.27922876561 -0.016499845123 -1647.28106086017 -0.001832094561 -1647.28152278748 -0.000461927309 -1647.28157145570 -0.000048668222 -1647.28159099891 -0.000019543208 -1647.28160001224 -0.000009013327 -1647.28184173062 -0.000241718387 -1647.28184129757 0.000000433050 -1647.28184214192 -0.000000844342 -1647.28184235887 -0.000000216953 -1647.28184240960 -0.000000050736 -1647.28184241159 -0.000000001989 -1647.28184241180 -0.000000000209 -1647.28184241189 -0.000000000088 -1647.28184241186 0.000000000033 -1647.28184241 20 1.641245386136e+03 -7.632093892322e+03 2.465380927109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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=439467201. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.39D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.11D+02 2.73D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.45D+00 1.66D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.81D-03 4.82D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.02D-07 4.95D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.26D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.38D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.656 8.090 211.813 1.676 0.434 132.922 424.271 -10.898 450.510 5.031 8.517 212.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2906.800S Wed Sep 6 08:20:29 2017 -100.70256 -76.49574 -18.73763 -14.10185 -14.05633 -14.03071 -14.02851 -14.02678 -14.02197 -14.01818 -10.03108 -10.02613 -9.99429 -9.98888 -9.98320 -9.98063 -9.95386 -9.95156 -9.94471 -9.94028 -9.18155 -7.00750 -6.99395 -6.99271 -6.46638 -4.68332 -4.68218 -4.68166 -0.98197 -0.94261 -0.92164 -0.89150 -0.88805 -0.87168 -0.85081 -0.82176 -0.77745 -0.73179 -0.69269 -0.67359 -0.63354 -0.61104 -0.60411 -0.57944 -0.57675 -0.56664 -0.54507 -0.52774 -0.50680 -0.49360 -0.48204 -0.47482 -0.46704 -0.44819 -0.44391 -0.43156 -0.43137 -0.42356 -0.40763 -0.39216 -0.38008 -0.37414 -0.35880 -0.35173 -0.34434 -0.33123 -0.32989 -0.31628 -0.31464 -0.29250 -0.28097 -0.27111 -0.27034 -0.25576 -0.24967 -0.24777 -0.24451 -0.22517 -0.22290 -0.21996 -0.21715 -0.09159 -0.06174 -0.03543 -0.02497 -0.01573 -0.00916 0.02384 0.02736 0.03274 0.04456 0.04821 0.05941 0.07106 0.07956 0.08256 0.08895 0.09298 0.09458 0.09731 0.11227 0.11919 0.12840 0.13295 0.14307 0.15519 0.16542 0.17785 0.18166 0.18544 0.19163 0.19256 0.20545 0.20780 0.21577 0.22433 0.23146 0.24130 0.24743 0.25023 0.25275 0.25717 0.26903 0.27760 0.28342 0.28823 0.30321 0.31045 0.31413 0.31887 0.32505 0.33604 0.33752 0.34454 0.34507 0.35147 0.35379 0.36398 0.36961 0.38125 0.38308 0.40828 0.40961 0.41573 0.41887 0.43152 0.43404 0.46210 0.47470 0.48327 0.48897 0.49730 0.52722 0.53177 0.54094 0.54454 0.56298 0.57535 0.59464 0.59859 0.61011 0.62068 0.62579 0.63895 0.64175 0.65134 0.66458 0.69688 0.70728 0.72235 0.73302 0.74984 0.75192 0.76016 0.77796 0.78878 0.80894 0.81815 0.82465 0.84062 0.84687 0.85770 0.89208 0.90589 0.90990 0.92379 0.93262 0.93887 0.97524 0.98734 1.00328 1.02532 1.03851 1.04674 1.07355 1.09449 1.10504 1.11584 1.12752 1.13387 1.20070 1.20636 1.21403 1.22089 1.22464 1.25942 1.29669 1.34216 1.39431 1.41589 1.47762 1.51498 1.53497 1.65347 4.68367 4.70959 4.77433 5.88021 5.90681 5.90968 6.28238 8.82526 22.32196 22.41024 22.43387 22.45919 22.46383 22.49312 22.57012 22.57320 22.58660 22.68496 31.43881 31.45256 31.46053 31.49119 31.53181 31.54733 31.55437 41.53422 166.64767 217.72804 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 Cl P O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H -0.017152 1.284512 -0.615825 -0.418495 -0.435191 -0.799580 -0.159614 -0.004755 -0.025606 0.142074 -0.392919 -0.365301 -0.362907 -0.387184 0.296881 0.141678 -0.084296 -0.225363 -0.379356 -0.639271 0.251894 0.256762 0.283045 0.253859 0.245594 0.257879 0.249083 0.263722 0.365669 0.268051 0.245676 0.258126 0.248309 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 Cl P O N N N N N N N C C C C C C C C C C -0.017152 1.284512 -0.615825 -0.418495 -0.435191 -0.433910 -0.159614 -0.004755 -0.025606 0.142074 0.115737 0.171603 0.140567 0.125620 0.296881 0.141678 -0.084296 0.042688 -0.379356 0.112840 0.00000 1.68178223e-01 -2.03740847e+00 5.82235887e-01 2.34655871e+02 8.08987617e+00 2.11812765e+02 1.67605415e+00 4.34359406e-01 1.32921827e+02 -7.1373 -0.0012 -0.0011 0.0003 3.6305 6.5285 27.2213 35.4028 42.9385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1779 35.2945 42.8980 57.3955 65.0657 68.5771 94.5959 132.8208 137.9090 165.0407 173.9169 181.7876 195.2186 210.2424 229.3357 236.4267 244.4780 295.9059 320.0966 340.6010 361.0939 369.2625 381.1114 444.2834 465.4658 515.0279 529.7736 539.4908 594.1847 609.6112 626.8289 652.1854 676.7613 728.5894 753.3807 767.0354 788.4471 789.6872 793.2069 795.4391 801.8312 835.5276 878.0185 888.4887 892.7676 987.5142 995.1931 1016.0453 1023.9781 1045.0050 1067.8342 1074.0672 1079.1631 1099.8995 1106.7474 1116.7440 1119.0742 1124.7437 1148.0370 1148.2564 1191.7727 1231.5715 1243.1738 1246.4048 1284.0335 1303.1549 1335.0513 1367.6317 1378.6424 1383.5995 1424.3706 1447.3901 1460.2587 1460.4332 1463.1007 1473.6214 1476.3423 1492.0443 1512.3433 1591.7818 2988.9175 3076.6999 3080.6613 3085.1978 3087.6070 3102.2407 3109.6436 3184.3164 3193.8952 3201.0154 3216.2036 3225.7378 3551.3763 5.1836 3.8091 3.5555 7.1895 5.0424 3.0268 4.2603 3.9292 4.3585 1.4608 4.0745 2.7782 4.4064 5.4494 4.2478 7.7321 6.6299 6.1142 4.4681 5.3536 5.2345 8.1864 7.8228 6.9346 6.2893 1.5755 8.2001 4.6204 4.3108 4.5747 7.7299 10.9174 10.1494 9.4405 7.4308 8.9121 7.7250 6.2986 1.2154 1.1409 4.7971 1.5242 4.5821 9.2080 5.1839 1.0539 1.1255 3.8699 4.0789 3.7548 2.1445 1.4402 1.4432 1.3460 1.3054 1.3105 1.3121 1.2953 1.4140 1.4056 3.1311 1.9876 3.2023 3.3102 3.1016 5.7472 5.0448 4.1235 6.4884 3.8421 2.0925 1.0770 1.6637 1.1155 1.1755 1.1669 1.0424 1.0625 7.7135 8.6888 1.0351 1.1035 1.0486 1.0529 1.0612 1.0564 1.0991 1.1181 1.1183 1.1170 1.1182 1.0987 1.0766 0.0023 0.0028 0.0039 0.0140 0.0126 0.0084 0.0225 0.0408 0.0488 0.0234 0.0726 0.0541 0.0989 0.1419 0.1316 0.2546 0.2335 0.3154 0.2697 0.3659 0.4021 0.6577 0.6694 0.8065 0.8028 0.2462 1.3560 0.7923 0.8967 1.0017 1.7895 2.7360 2.7388 2.9526 2.4849 3.0893 2.8294 2.3142 0.4505 0.4253 1.8172 0.6269 2.0812 4.2827 2.4344 0.6055 0.6568 2.3538 2.5198 2.4158 1.4407 0.9789 0.9902 0.9594 0.9421 0.9629 0.9681 0.9655 1.0980 1.0919 2.6202 1.7762 2.9159 3.0298 3.0129 5.7504 5.2977 4.5442 7.2660 4.3335 2.5013 1.3294 2.0902 1.4018 1.4826 1.4930 1.3386 1.3936 10.3945 12.9712 5.4480 6.1544 5.8634 5.9049 5.9606 5.9898 6.2621 6.6797 6.7213 6.7437 6.8148 6.7357 8.0000 0.4138 3.9120 2.0656 6.3892 2.6466 4.4074 2.8465 2.5194 0.8656 0.2033 0.3862 2.6680 4.1352 13.1988 0.3996 0.6570 0.6563 1.9729 0.8581 8.8667 12.2996 1.8400 3.0043 35.4735 25.6817 22.4113 4.2989 16.9100 11.7380 159.5968 42.1587 4.2060 5.7959 41.9398 91.2487 20.1728 1.8275 0.9799 31.8396 16.5586 5.3241 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