Gaussian 09 GINC-KIMIK2068 CBGUSER 000264774 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.66719999999975 0 1 AuxInfo=1/0/N:21,22,19,20,23,25,11,12,16,17,24,15,18,14,10,9,13,1,7,8,6,4,5,2,3/E:(1,2)(3,4)(7,8)(9,10)(24,25)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:45ClOONNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7;s6s9;s4;s4;s5s8s10;s5;s5s6;s2s11;s3s12;;s14;s14;s18s19;s18s20;s18;s7s8;s1s23;s11;s11;s12;s12;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;s23;s24;s25;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12443.inp" -scrdir="/scratch/" chk=000264774.chk nprocshared=4 mem=3GB #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 000264774 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 35 16 16 14 14 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 25 25 25 16 44 17 45 9 11 12 13 14 15 10 15 9 24 13 24 10 13 16 26 27 17 28 29 19 20 30 31 32 33 34 21 22 23 21 35 22 36 37 38 25 39 40 41 42 43 1.7965 1.4325 0.9782 1.4278 0.9898 1.3731 1.4876 1.4815 1.4048 1.437 1.4363 1.4055 1.3353 1.3884 1.3667 1.3725 1.359 1.4344 1.4434 1.5377 1.1134 1.1183 1.5441 1.1187 1.1136 1.4072 1.4045 1.0822 1.1049 1.1077 1.1049 1.1053 1.404 1.4027 1.5044 1.3942 1.0886 1.3953 1.0945 1.0921 1.0901 1.5233 1.1132 1.1123 1.1043 1.1072 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 16 17 9 9 11 13 13 14 10 9 13 4 4 7 6 6 9 4 4 4 16 16 26 4 4 4 17 17 28 5 5 8 5 5 19 5 5 6 2 2 2 11 11 31 3 3 3 12 12 33 21 21 22 14 14 21 14 14 22 18 18 19 18 18 20 18 18 18 25 25 39 7 7 8 1 1 1 23 23 42 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 44 45 11 12 12 14 15 15 15 24 24 7 10 10 9 13 13 16 26 27 26 27 27 17 28 29 28 29 29 8 10 10 19 20 20 6 30 30 11 31 32 31 32 32 12 33 34 33 34 34 22 23 23 21 35 35 22 36 36 19 37 37 20 38 38 25 39 40 39 40 40 8 41 41 23 42 43 42 43 43 110.3152 109.7079 120.5877 122.4392 116.9731 128.1242 105.7878 126.0826 106.417 119.6012 113.4383 117.0992 125.1532 117.7475 133.3036 109.4901 117.2047 111.822 109.0279 109.655 109.8437 109.2915 107.0839 111.7244 110.4429 109.1664 109.1498 110.5627 105.6197 129.3584 106.0768 124.5631 119.0745 120.2882 120.6362 112.2278 121.7144 126.0526 110.6005 110.2373 103.0125 112.276 110.8417 109.4854 109.0733 103.3254 109.6523 112.4232 112.1582 109.8243 119.4634 120.2428 120.2924 119.3327 121.07 119.5897 119.2592 120.7097 120.0241 120.5908 119.8843 119.5189 120.7115 120.1897 119.0987 111.9319 110.1119 110.5 110.3452 109.1039 104.5952 127.438 115.744 116.817 109.8528 107.1527 106.9138 112.149 111.7644 108.7693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 44 44 44 45 45 45 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 14 14 15 15 13 13 15 15 13 13 14 14 15 15 10 10 24 24 9 9 24 24 13 13 4 4 7 7 6 6 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 20 20 5 5 19 19 22 22 23 23 21 21 23 23 21 21 21 22 22 22 14 14 35 35 14 14 36 36 18 18 18 39 39 39 40 40 40 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 16 16 16 17 17 17 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 15 15 9 9 24 24 13 13 24 24 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 11 31 32 12 33 34 7 10 7 10 16 26 27 16 26 27 17 28 29 17 28 29 8 10 8 10 19 20 19 20 6 30 6 30 9 13 5 30 4 10 8 41 5 10 7 41 6 13 6 13 5 8 5 8 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 25 39 40 25 39 40 18 37 18 37 18 38 18 38 1 42 43 1 42 43 1 42 43 -75.7535 49.0096 165.7584 66.5645 -173.6559 -56.6128 -3.0202 177.1103 177.0594 -2.8101 82.5379 -155.8017 -38.8554 -97.5375 24.123 141.0693 82.2096 -39.4838 -155.1909 -97.7136 140.5931 24.886 0.5224 -179.0292 179.7166 0.165 152.0806 -28.2973 -26.9599 152.6622 -0.2062 179.0133 179.0094 -1.7711 -179.5627 -0.0429 0.1537 -179.0251 -179.5076 0.3718 0.402 -179.983 -178.7525 0.7242 -0.9276 179.4609 -1.1536 179.3554 178.9776 -0.5133 -0.0821 -179.6611 179.525 -0.054 75.7171 -47.878 -170.6744 -45.4723 -169.0673 68.1362 -162.6799 73.7251 -49.0714 -145.5214 100.494 -23.8511 -23.085 -137.0696 98.5852 92.6802 -21.3044 -145.6495 178.7649 -2.2414 -0.8559 178.1378 -179.1786 1.7853 0.4376 -178.5985 0.1506 -178.9579 179.7184 0.6099 -0.5779 179.3375 179.8545 -0.2301 -81.0672 42.0656 157.1155 98.497 -138.3702 -23.3203 0.5573 179.669 -178.4516 0.6601 0.2841 -179.6322 179.3269 -0.5894 77.0619 -41.9839 -164.4346 -45.9389 -164.9847 72.5647 -160.323 80.6312 -41.8195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 14810 LenP2D= 45704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.38D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00218 0.00285 0.00436 0.00549 0.00817 0.00962 0.01111 0.01197 0.01345 0.01511 0.01567 0.01650 0.01678 0.01695 0.01778 0.01865 0.01918 0.02014 0.02065 0.02070 0.02075 0.02103 0.02108 0.02113 0.02118 0.02224 0.02841 0.03911 0.04066 0.04096 0.04619 0.04779 0.04816 0.05084 0.05318 0.05400 0.05515 0.05665 0.05805 0.06145 0.07722 0.09374 0.09578 0.09952 0.11691 0.11713 0.12894 0.13092 0.13377 0.14029 0.14806 0.15348 0.15904 0.15994 0.15997 0.16000 0.16001 0.16017 0.16093 0.16348 0.20962 0.21395 0.21689 0.22005 0.22070 0.22423 0.22626 0.22979 0.23109 0.23654 0.23986 0.24488 0.24752 0.24826 0.24978 0.24999 0.25104 0.25354 0.25514 0.25915 0.28124 0.29575 0.30454 0.30590 0.31803 0.32049 0.32183 0.32268 0.32316 0.32354 0.32496 0.32871 0.32993 0.33040 0.33101 0.33178 0.33228 0.33343 0.33952 0.34307 0.34389 0.34681 0.34846 0.35035 0.35547 0.35817 0.38136 0.39384 0.40035 0.41160 0.41347 0.41611 0.41724 0.43616 0.44570 0.44854 0.45258 0.45580 0.46365 0.46903 0.49563 0.49655 0.50206 0.51642 0.52080 0.54934 0.58091 1.20051 RFO step: Lambda=-2.14052269D-07. 1 2 3 0.00149126 0.00000149 0.00000000 0.00000109 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.58088 2.78447 1.87094 2.74504 1.91949 2.59802 2.80856 2.80788 2.66942 2.72125 2.64928 2.66736 2.53410 2.61900 2.56943 2.57771 2.58130 2.71944 2.69823 2.91386 2.08691 2.08522 2.96312 2.08743 2.08453 2.67707 2.67491 2.05155 2.09071 2.08499 2.08578 2.10469 2.67889 2.67883 2.87400 2.66175 2.06876 2.66335 2.06361 2.06873 2.07294 2.90723 2.08850 2.09671 2.06790 2.07930 2.07972 1.90189 1.86016 2.07977 2.15697 2.04636 2.23582 1.85004 2.19718 1.83993 2.08955 1.94885 2.04228 2.19573 2.04517 2.33208 1.91294 2.03778 1.97561 1.87376 1.90493 1.91005 1.89267 1.90598 2.00955 1.91354 1.84367 1.88765 1.93012 1.87504 2.22708 1.84823 2.20724 2.08888 2.10151 2.09273 1.97356 2.14148 2.16794 1.96420 1.94790 1.82917 1.91330 1.90275 1.90371 1.95980 1.84718 1.95534 1.92103 1.89323 1.88567 2.06051 2.11657 2.10579 2.09321 2.10844 2.08124 2.08246 2.08850 2.11198 2.11326 2.08644 2.08321 2.12395 2.08668 2.07251 1.99628 1.93723 1.90920 1.89654 1.85586 1.86242 2.23586 2.02194 2.02535 1.94440 1.83630 1.82566 1.96473 1.95058 1.93407 -1.34888 0.81086 2.86895 0.81643 2.91280 -1.31926 -0.13694 3.00925 3.01833 -0.11866 1.49613 -2.67728 -0.61341 -1.65828 0.45149 2.51536 1.44920 -0.68360 -2.69906 -1.67895 2.47144 0.45598 -0.02615 -3.13113 3.09780 -0.00719 2.73212 -0.42089 -0.38853 2.74164 0.00011 3.12053 3.12456 -0.03820 -3.12150 -0.01159 0.00708 -3.11296 -3.09205 0.04535 0.00844 3.14102 -3.07119 0.02662 -0.04392 3.10670 -0.09590 3.07911 3.05030 -0.05788 0.01175 -3.09378 3.12766 0.02214 1.08009 -1.09874 3.10168 -1.00902 3.09533 1.01257 -3.08663 1.01772 -1.06504 -2.02037 2.20985 0.15013 0.12629 -1.92668 2.29679 2.17502 0.12205 -1.93767 3.10564 -0.06198 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0.00007 -0.00002 0.00002 -0.00006 -0.00013 -0.00001 -0.00008 -0.00010 -0.00004 0.00017 0.00023 0.00006 0.00003 -0.00020 -0.00023 0.00265 0.00305 0.00270 0.00292 0.00332 0.00298 0.00008 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00006 0.00009 0.00034 0.00014 0.00028 0.00006 -0.00014 0.00000 0.00025 0.00006 0.00019 0.00031 -0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00007 0.00005 -0.00012 0.00001 0.00004 -0.00020 -0.00003 0.00005 0.00000 -0.00005 0.00001 -0.00001 0.00005 -0.00007 0.00000 -0.00007 -0.00009 -0.00001 -0.00001 0.00007 -0.00004 0.00001 0.00006 -0.00001 0.00000 0.00002 0.00008 0.00002 0.00007 0.00000 0.00002 0.00011 -0.00001 0.00000 0.00001 -0.00016 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00008 0.00031 -0.00013 0.00043 -0.00029 -0.00008 0.00005 0.00002 0.00007 -0.00001 0.00000 -0.00006 0.00008 -0.00003 -0.00004 0.00001 0.00004 0.00005 0.00004 -0.00009 0.00029 -0.00025 -0.00005 0.00017 -0.00002 -0.00015 -0.00001 0.00004 -0.00005 0.00006 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 -0.00009 -0.00011 0.00018 0.00022 0.00006 0.00007 -0.00027 0.00003 -0.00010 0.00017 0.00002 0.00011 -0.00013 -0.00012 -0.00006 0.00004 -0.00006 0.00003 0.00001 -0.00010 0.00009 -0.00003 0.00008 -0.00005 -0.00004 -0.00004 0.00008 -0.00002 0.00000 0.00002 0.00040 -0.00010 -0.00015 0.00013 -0.00016 -0.00016 0.00003 -0.00002 -0.00001 0.00028 -0.00007 -0.00017 0.00006 -0.00005 -0.00007 -0.00216 -0.00231 -0.00236 -0.00045 -0.00050 -0.00051 -0.00049 0.00019 -0.00062 0.00006 -0.00017 0.00026 0.00017 -0.00004 0.00039 0.00030 0.00002 -0.00009 0.00006 -0.00011 -0.00022 -0.00007 0.00061 0.00022 0.00013 -0.00026 -0.00135 -0.00136 -0.00078 -0.00079 0.00078 -0.00021 0.00031 -0.00068 0.00016 0.00074 -0.00094 0.00007 0.00025 -0.00036 0.00002 0.00010 -0.00058 -0.00012 0.00022 0.00014 0.00038 -0.00024 0.00105 0.00043 -0.00029 -0.00068 0.00019 -0.00020 0.00069 0.00066 0.00092 0.00040 0.00037 0.00063 0.00043 0.00040 0.00067 0.00119 0.00115 0.00137 0.00129 0.00125 0.00146 0.00124 0.00120 0.00142 -0.00003 0.00005 -0.00003 0.00005 -0.00002 -0.00008 -0.00002 -0.00009 -0.00008 0.00000 0.00016 0.00024 0.00003 0.00003 -0.00020 -0.00021 0.00335 0.00375 0.00340 0.00360 0.00400 0.00365 0.00008 0.00000 0.00000 -0.00008 0.00002 0.00002 0.00009 0.00009 0.00011 -0.00003 0.00004 -0.00015 -0.00030 -0.00022 0.00005 -0.00009 -0.00001 3.58119 2.78445 1.87092 2.74504 1.91947 2.59796 2.80862 2.80794 2.66931 2.72126 2.64931 2.66716 2.53407 2.61905 2.56943 2.57765 2.58130 2.71943 2.69827 2.91379 2.08691 2.08515 2.96303 2.08742 2.08452 2.67713 2.67487 2.05156 2.09076 2.08498 2.08578 2.10471 2.67898 2.67884 2.87408 2.66175 2.06879 2.66347 2.06360 2.06873 2.07295 2.90707 2.08856 2.09673 2.06788 2.07931 2.07973 1.90196 1.86047 2.07964 2.15740 2.04607 2.23575 1.85008 2.19720 1.84001 2.08954 1.94885 2.04221 2.19581 2.04515 2.33205 1.91296 2.03781 1.97566 1.87380 1.90484 1.91034 1.89243 1.90593 2.00972 1.91353 1.84351 1.88765 1.93016 1.87499 2.22714 1.84819 2.20723 2.08885 2.10151 2.09277 1.97347 2.14137 2.16811 1.96442 1.94796 1.82923 1.91302 1.90279 1.90361 1.95997 1.84720 1.95545 1.92090 1.89311 1.88562 2.06055 2.11650 2.10582 2.09322 2.10835 2.08133 2.08243 2.08858 2.11193 2.11322 2.08640 2.08329 2.12393 2.08668 2.07254 1.99668 1.93713 1.90905 1.89667 1.85570 1.86226 2.23589 2.02193 2.02534 1.94468 1.83623 1.82548 1.96479 1.95053 1.93400 -1.35104 0.80855 2.86659 0.81597 2.91230 -1.31976 -0.13743 3.00943 3.01772 -0.11860 1.49597 -2.67702 -0.61323 -1.65832 0.45188 2.51566 1.44922 -0.68369 -2.69899 -1.67906 2.47122 0.45591 -0.02554 -3.13091 3.09793 -0.00745 2.73077 -0.42225 -0.38931 2.74085 0.00089 3.12032 3.12487 -0.03888 -3.12135 -0.01085 0.00614 -3.11290 -3.09179 0.04499 0.00846 3.14112 -3.07177 0.02650 -0.04370 3.10684 -0.09553 3.07887 3.05135 -0.05744 0.01146 -3.09445 3.12785 0.02193 1.08077 -1.09809 3.10260 -1.00863 3.09570 1.01320 -3.08620 1.01813 -1.06438 -2.01917 2.21100 0.15150 0.12758 -1.92543 2.29825 2.17626 0.12325 -1.93625 3.10561 -0.06193 -0.02461 3.09103 -3.11571 0.04957 0.01443 -3.10348 -0.00083 -3.11687 3.11403 -0.00201 -0.00953 3.14115 -3.12456 0.02612 -1.54711 0.60674 2.65691 1.56706 -2.56228 -0.51211 0.01782 3.13390 -3.09823 0.01785 0.00274 3.13532 3.12032 -0.03029 1.23346 -0.82468 -3.01442 -0.94200 -3.00014 1.09331 -2.94076 1.28428 -0.90546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000024 0.008422 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.664469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 25 25 25 16 44 17 45 9 11 12 13 14 15 10 15 9 24 13 24 10 13 16 26 27 17 28 29 19 20 30 31 32 33 34 21 22 23 21 35 22 36 37 38 25 39 40 41 42 43 1.8949 1.4735 0.9901 1.4526 1.0157 1.3748 1.4862 1.4859 1.4126 1.44 1.4019 1.4115 1.341 1.3859 1.3597 1.3641 1.366 1.4391 1.4278 1.542 1.1043 1.1034 1.568 1.1046 1.1031 1.4166 1.4155 1.0856 1.1064 1.1033 1.1037 1.1138 1.4176 1.4176 1.5209 1.4085 1.0947 1.4094 1.092 1.0947 1.097 1.5384 1.1052 1.1095 1.0943 1.1003 1.1005 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 16 17 9 9 11 13 13 14 10 9 13 4 4 7 6 6 9 4 4 4 16 16 26 4 4 4 17 17 28 5 5 8 5 5 19 5 5 6 2 2 2 11 11 31 3 3 3 12 12 33 21 21 22 14 14 21 14 14 22 18 18 19 18 18 20 18 18 18 25 25 39 7 7 8 1 1 1 23 23 42 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 44 45 11 12 12 14 15 15 15 24 24 7 10 10 9 13 13 16 26 27 26 27 27 17 28 29 28 29 29 8 10 10 19 20 20 6 30 30 11 31 32 31 32 32 12 33 34 33 34 34 22 23 23 21 35 35 22 36 36 19 37 37 20 38 38 25 39 40 39 40 40 8 41 41 23 42 43 42 43 43 108.97 106.5791 119.1623 123.5855 117.2478 128.1031 105.9992 125.8893 105.4203 119.7222 111.6609 117.0137 125.806 117.1798 133.6185 109.6035 116.756 113.194 107.3588 109.1446 109.4378 108.4422 109.2048 115.1387 109.6378 105.6345 108.1546 110.5879 107.4318 127.6024 105.8958 126.4654 119.6843 120.4079 119.9046 113.0766 122.6978 124.2136 112.5406 111.6063 104.8034 109.6239 109.0197 109.0747 112.2884 105.8357 112.0327 110.0671 108.474 108.0412 118.0588 121.2704 120.6526 119.9321 120.8048 119.2465 119.3163 119.662 121.0075 121.0809 119.544 119.3592 121.6935 119.5582 118.7463 114.3786 110.9953 109.3891 108.6638 106.3332 106.7087 128.1053 115.8488 116.044 111.4057 105.2123 104.6024 112.5706 111.7597 110.8139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 44 44 44 45 45 45 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 14 14 15 15 13 13 15 15 13 13 14 14 15 15 10 10 24 24 9 9 24 24 13 13 4 4 7 7 6 6 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 20 20 5 5 19 19 22 22 23 23 21 21 23 23 21 21 21 22 22 22 14 14 35 35 14 14 36 36 18 18 18 39 39 39 40 40 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 16 16 16 17 17 17 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 15 15 9 9 24 24 13 13 24 24 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 11 31 32 12 33 34 7 10 7 10 16 26 27 16 26 27 17 28 29 17 28 29 8 10 8 10 19 20 19 20 6 30 6 30 9 13 5 30 4 10 8 41 5 10 7 41 6 13 6 13 5 8 5 8 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 25 39 40 25 39 40 18 37 18 37 18 38 18 38 1 42 43 1 42 43 1 42 -77.2849 46.4591 164.3787 46.7777 166.8914 -75.5879 -7.8464 172.4173 172.9378 -6.7986 85.7222 -153.3966 -35.1457 -95.0126 25.8686 144.1196 83.0331 -39.1674 -154.6445 -96.1967 141.6028 26.1257 -1.4983 -179.4006 177.4906 -0.4118 156.5391 -24.1153 -22.2611 157.0844 0.0064 178.7932 179.0243 -2.1889 -178.8491 -0.6639 0.4056 -178.3597 -177.1612 2.5985 0.4835 179.9671 -175.9662 1.525 -2.5164 178.0009 -5.4948 176.4199 174.7692 -3.3161 0.6732 -177.2604 179.2018 1.2683 61.8843 -62.9533 177.713 -57.8128 177.3495 58.0159 -176.8511 58.3113 -61.0224 -115.7586 126.6149 8.6018 7.2358 -110.3907 131.5962 124.6194 6.9929 -111.0202 177.9401 -3.5511 -1.4088 177.1 -178.5161 2.845 0.8281 -177.8109 -0.043 -178.5831 178.4115 -0.1286 -0.5479 179.9731 -179.0123 1.5086 -88.8349 34.5484 152.0344 89.5797 -147.037 -29.551 1.0164 179.5591 -177.5157 1.0271 0.1562 179.6393 178.7763 -1.7405 70.6661 -47.2486 -172.7161 -53.9635 -171.8781 62.6543 -168.4962 73.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:21,22,19,20,23,25,11,12,16,17,24,15,18,14,10,9,13,1,7,8,6,4,5,2,3/E:(1,2)(3,4)(7,8)(9,10)(24,25)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:45ClOONNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7;s6s9;s4;s4;s5s8s10;s5;s5s6;s2s11;s3s12;;s14;s14;s18s19;s18s20;s18;s7s8;s1s23;s11;s11;s12;s12;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;s23;s24;s25;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.024680 0.000000 11.069129 5.712758 0.000000 11.287243 3.086082 3.650392 0.000000 6.744397 7.323612 5.383490 4.768101 0.000000 8.692223 5.776341 3.181492 3.190582 2.301560 0.000000 10.223774 4.411477 5.557092 2.355836 4.124750 3.786866 0.000000 7.967193 6.535036 6.415039 4.250881 2.510519 3.642742 2.443887 0.000000 10.096607 4.067618 4.219000 1.373067 3.617312 2.607390 1.388444 2.881477 0.000000 8.882928 5.186956 3.985711 2.492120 2.276004 1.405545 2.416533 2.492969 1.434372 0.000000 12.500379 2.442671 4.739360 1.487577 6.089184 4.670714 2.763665 5.105037 2.485341 3.840884 0.000000 11.580935 3.409227 2.421435 1.481548 5.096144 3.009477 3.744261 5.257325 2.502533 2.995231 2.531233 0.000000 7.763381 6.292229 5.276786 3.756705 1.404845 2.326555 2.741269 1.372458 2.456420 1.443433 4.930531 4.431965 0.000000 5.455304 8.667960 6.678715 6.171412 1.436955 3.676774 5.257355 3.163121 4.960774 3.685390 7.445313 6.531860 2.555581 0.000000 7.466641 6.988539 4.205881 4.436161 1.436298 1.335344 4.544949 3.616240 3.613742 2.195362 5.890891 4.343663 2.265948 2.561028 0.000000 13.272613 1.432461 5.822970 2.505624 6.723874 5.458194 3.255406 5.552173 3.256175 4.575592 1.537734 3.425660 5.528733 8.026627 6.618507 0.000000 11.304395 4.762411 1.427752 2.504505 5.318586 3.206315 4.505222 5.774065 3.275894 3.483936 3.430222 1.544052 4.849523 6.699550 4.428631 4.665637 0.000000 3.318333 11.354873 9.311918 8.940676 4.234978 6.426439 7.774667 5.412111 7.683608 6.468673 10.160231 9.327171 5.230372 2.798181 5.201473 10.672404 9.435069 0.000000 4.507214 9.741112 6.973130 7.129650 2.451631 4.304216 6.466293 4.478364 6.022618 4.662743 8.474067 7.285081 3.750325 1.407245 3.019348 9.172452 7.223072 2.430520 0.000000 5.466455 9.068477 7.847734 6.797911 2.464383 4.732660 5.461058 3.096482 5.488366 4.420179 7.929418 7.374078 3.067210 1.404491 3.777126 8.330696 7.719520 2.431762 2.442803 0.000000 3.315970 11.027270 8.343597 8.463855 3.725943 5.687008 7.621956 5.440956 7.305875 5.981795 9.775938 8.667590 4.939099 2.417938 4.393867 10.425712 8.611853 1.404019 1.394205 2.806013 0.000000 4.521422 10.443971 9.082371 8.188512 3.734216 6.016241 6.795462 4.381468 6.875117 5.796132 9.311040 8.742732 4.445845 2.415555 4.942436 9.699704 9.029005 1.402724 2.803571 1.395254 2.424113 0.000000 2.721502 12.819013 10.762242 10.435850 5.739355 7.918876 9.195252 6.791884 9.166189 7.969339 11.636085 10.830652 6.710072 4.302578 6.674503 12.123028 10.919000 1.504397 3.806978 3.808341 2.522333 2.521848 0.000000 9.243063 5.645061 6.431845 3.611326 3.647522 4.110937 1.366659 1.358965 2.381206 2.732544 4.128593 4.881495 2.283457 4.490774 4.479941 4.500724 5.531959 6.758737 5.781060 4.431526 6.787061 5.688900 8.115834 0.000000 1.796516 13.594897 11.364073 11.047473 6.468676 8.648526 9.708206 7.314636 9.763126 8.627112 12.189796 11.508343 7.344478 5.072388 7.446440 12.791406 11.456539 2.509073 4.512645 4.631089 3.266009 3.420943 1.523279 8.586292 0.000000 13.217882 2.603886 4.535066 2.129003 6.855794 5.195107 3.808489 6.089973 3.357630 4.588680 1.113440 2.584156 5.796197 8.247777 6.481997 2.183297 3.211868 10.999911 9.177330 8.844044 10.515391 10.227636 12.487955 5.167750 13.018983 0.000000 12.303533 3.380571 5.372076 2.140709 6.189896 5.078144 2.489971 4.872972 2.670862 4.064114 1.118317 3.383179 4.933715 7.464000 6.192660 2.179801 3.992423 10.087044 8.519469 7.858900 9.770785 9.203578 11.531249 3.759294 11.965701 1.794987 0.000000 11.131966 3.829979 2.442729 2.145770 4.594502 2.440636 4.041252 5.134446 2.715234 2.754453 3.389892 1.118724 4.144404 5.999376 3.705844 3.994560 2.183788 8.758505 6.714024 6.873864 8.082435 8.216398 10.250685 4.992155 11.041118 3.608901 4.249229 0.000000 12.676802 2.795680 2.967781 2.125631 6.142146 4.048241 4.450046 6.190797 3.367094 4.028475 2.587242 1.113563 5.446254 7.575074 5.370457 3.204765 2.198167 10.366194 8.344653 8.373664 9.723310 9.749198 11.868173 5.684404 12.583506 2.321811 3.611985 1.778318 0.000000 7.188723 7.810928 4.447384 5.347879 2.206431 2.157612 5.622649 4.609548 4.643377 3.249105 6.826014 5.035227 3.295979 2.861814 1.082204 7.558989 4.974290 5.128995 2.832708 4.176787 4.127746 5.138664 6.520878 5.544292 7.340658 7.334494 7.183445 4.302030 6.009447 0.000000 12.695057 2.089918 6.190828 2.712241 6.193766 5.233557 2.776896 4.865478 3.005571 4.226643 2.207622 3.791471 4.970752 7.411673 6.258932 1.104916 5.121638 9.962764 8.637516 7.575470 9.827983 8.917153 11.382221 3.836913 12.096575 3.113709 2.639147 4.121024 3.789589 7.231455 0.000000 14.114036 1.998392 6.739188 3.460446 7.682085 6.503540 3.928360 6.287683 4.176146 5.555146 2.191751 4.397445 6.424371 8.949991 7.653129 1.107727 5.509183 11.545853 10.125357 9.176575 11.354998 10.524485 12.976106 5.109319 13.591336 2.587724 2.459710 5.056570 4.081070 8.615307 1.806773 0.000000 12.261548 4.894437 1.996601 3.125555 6.399887 4.311060 5.215784 6.713178 4.113033 4.520354 3.630810 2.215031 5.877312 7.772987 5.522029 4.893177 1.104885 10.495198 8.272989 8.784345 9.655561 10.093470 11.973334 6.337852 12.463030 3.072652 4.173219 3.030038 2.387399 6.031115 5.548032 5.585787 0.000000 10.545607 5.316363 2.078874 2.581030 4.814624 3.005854 4.085457 5.168309 2.980888 3.105610 3.541034 2.212070 4.312688 6.139927 4.101580 4.925826 1.105329 8.823969 6.652879 7.150913 8.017516 8.431122 10.292252 4.975229 10.717027 3.503243 3.807504 2.811953 3.070761 4.727107 5.279593 5.726703 1.808556 0.000000 4.931482 9.689146 6.311375 6.992503 2.687217 4.001341 6.664844 4.965178 6.027660 4.632805 8.389909 6.956797 4.017730 2.178676 2.738024 9.203180 6.716466 3.412759 1.088608 3.433683 2.151222 3.891904 4.672502 6.172709 5.274494 8.981840 8.495796 6.387371 8.012748 2.284933 8.782630 10.185497 7.732378 6.174371 0.000000 6.437551 8.440635 7.924164 6.371650 2.705042 4.779190 4.801670 2.455835 5.033819 4.183109 7.376571 7.114629 2.799784 2.177291 4.076581 7.641398 7.630002 3.421957 3.437304 1.094499 3.900423 2.161684 4.682597 3.684328 5.463668 8.360064 7.271156 6.675227 8.058876 4.683730 6.812991 8.430162 8.672059 7.091271 4.343844 0.000000 2.802318 11.883369 8.775732 9.262110 4.602577 6.362990 8.563150 6.451837 8.165417 6.808967 10.608223 9.352933 5.871703 3.407802 5.054184 11.324879 9.169989 2.166075 2.153339 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AuxInfo=1/0/N:21,22,19,20,23,25,11,12,16,17,24,15,18,14,10,9,13,1,7,8,6,4,5,2,3/E:(1,2)(3,4)(7,8)(9,10)(24,25)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:45ClOONNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7;s6s9;s4;s4;s5s8s10;s5;s5s6;s2s11;s3s12;;s14;s14;s18s19;s18s20;s18;s7s8;s1s23;s11;s11;s12;s12;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;s23;s24;s25;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.944009 0.000000 10.777245 5.820608 0.000000 11.320101 3.035399 3.570815 0.000000 6.800280 7.230666 4.940625 4.771898 0.000000 8.749589 5.783465 2.735276 3.220093 2.288544 0.000000 10.155112 4.303966 5.327290 2.354088 4.108446 3.788222 0.000000 7.895575 6.400580 6.063690 4.262535 2.491502 3.638838 2.450895 0.000000 10.097058 3.987348 3.982208 1.374811 3.612819 2.620263 1.385918 2.892646 0.000000 8.907884 5.122901 3.625377 2.505185 2.266938 1.411505 2.411164 2.492899 1.439064 0.000000 12.453156 2.508117 4.752158 1.486224 6.068893 4.685220 2.734737 5.088936 2.467850 3.833857 0.000000 11.728906 3.334170 2.509281 1.485868 5.141996 3.091423 3.752056 5.289893 2.521502 3.042842 2.537476 0.000000 7.785670 6.164423 4.881483 3.746512 1.412598 2.320226 2.716227 1.364065 2.441250 1.427841 4.894023 4.456365 0.000000 5.516365 8.557061 6.237424 6.175899 1.440022 3.666547 5.238412 3.134100 4.956739 3.678342 7.422247 6.580055 2.565070 0.000000 7.530408 6.967345 3.767225 4.459514 1.401937 1.340987 4.526720 3.580209 3.615459 2.190247 5.893999 4.427196 2.247785 2.531016 0.000000 13.283043 1.473476 5.889416 2.528164 6.783137 5.575600 3.252367 5.572899 3.291331 4.643858 1.541950 3.431469 5.553405 8.076858 6.720949 0.000000 11.540566 4.741355 1.452611 2.577981 5.411309 3.236198 4.630264 5.925786 3.378601 3.577506 3.491188 1.568017 4.960409 6.807502 4.493898 4.709005 0.000000 3.402950 11.261765 8.923725 8.991772 4.287073 6.464464 7.799161 5.424525 7.726493 6.510218 10.180283 9.422390 5.287779 2.847357 5.222715 10.753642 9.605407 0.000000 4.641396 9.668297 6.561535 7.168563 2.470028 4.304516 6.477161 4.479649 6.048768 4.681104 8.484124 7.375399 3.786811 1.416643 2.999872 9.251931 7.364322 2.460739 0.000000 5.461256 8.925833 7.418526 6.791072 2.478052 4.739982 5.428376 3.043419 5.476270 4.413637 7.893125 7.405415 3.068971 1.415501 3.768953 8.362222 7.828703 2.468844 2.451529 0.000000 3.500619 10.949527 7.949459 8.513117 3.759115 5.702442 7.643564 5.451617 7.343246 6.012224 9.795610 8.766553 4.987613 2.445843 4.392244 10.509758 8.771585 1.417609 1.408537 2.825341 0.000000 4.513193 10.305859 8.663261 8.198403 3.760061 6.033490 6.781288 4.353188 6.880375 5.805270 9.290281 8.790810 4.467088 2.437955 4.943077 9.741166 9.159878 1.417574 2.811912 1.409385 2.430975 0.000000 2.843492 12.731471 10.396889 10.500563 5.807879 7.975515 9.229330 6.814390 9.221890 8.025871 11.666819 10.942564 6.780703 4.368054 6.716815 12.211555 11.110805 1.520858 3.858707 3.859053 2.561419 2.553594 0.000000 9.148356 5.503480 6.131542 3.604154 3.626653 4.100886 1.359684 1.365964 2.374462 2.719771 4.092204 4.888596 2.258769 4.466357 4.445274 4.488142 5.668418 6.777026 5.785397 4.389469 6.802705 5.668296 8.143033 0.000000 1.894920 13.539019 11.106643 11.162130 6.586095 8.764792 9.757678 7.350756 9.857436 8.730857 12.249100 11.698072 7.451881 5.183260 7.550142 12.882814 11.763192 2.571251 4.663513 4.670592 3.424133 3.422276 1.538440 8.616942 0.000000 13.160512 2.747517 4.620747 2.099482 6.807455 5.170675 3.768171 6.058165 3.315664 4.551447 1.104347 2.565211 5.736986 8.199986 6.453792 2.174984 3.214406 10.999943 9.163128 8.787014 10.513098 10.187314 12.500613 5.120345 13.071943 0.000000 12.154574 3.438597 5.307596 2.121821 6.104229 5.017661 2.430710 4.816434 2.611852 3.997612 1.103449 3.384652 4.843166 7.376048 6.115868 2.161415 4.084394 10.044978 8.464734 7.758878 9.727589 9.121353 11.498911 3.692166 11.956476 1.799689 0.000000 11.332552 3.696354 2.485190 2.128661 4.665628 2.600675 4.022790 5.147932 2.720003 2.818558 3.379657 1.104620 4.172832 6.067725 3.852293 4.001216 2.181336 8.865648 6.828271 6.916884 8.199588 8.273303 10.374387 4.973608 11.243457 3.581857 4.219397 0.000000 12.816508 2.685649 3.276306 2.075581 6.175380 4.151162 4.382972 6.163947 3.333050 4.051674 2.534409 1.103085 5.432797 7.608007 5.473886 3.122118 2.211768 10.442516 8.432924 8.374553 9.816721 9.766874 11.960309 5.617368 12.745026 2.279545 3.561007 1.779614 0.000000 7.299162 7.804532 3.994981 5.366808 2.188243 2.148023 5.606488 4.580862 4.642996 3.242422 6.828903 5.112814 3.288276 2.844129 1.085634 7.671176 4.998332 5.157719 2.803204 4.190437 4.121611 5.157287 6.574530 5.515469 7.466274 7.302611 7.104037 4.453633 6.127815 0.000000 12.739502 2.143760 6.314625 2.811014 6.356617 5.498302 2.731072 4.893285 3.104615 4.399945 2.178874 3.931450 5.066929 7.551261 6.499265 1.106354 5.279247 10.113487 8.811245 7.674474 9.996970 9.018471 11.532855 3.777503 12.209723 3.088964 2.480918 4.302821 3.845151 7.498471 0.000000 14.161039 2.054076 6.745231 3.462143 7.783581 6.602811 4.027434 6.412873 4.244411 5.644847 2.168828 4.328733 6.510503 9.057903 7.756690 1.103329 5.462853 11.703468 10.246094 9.294685 11.492509 10.658664 13.146411 5.220831 13.758220 2.484003 2.488168 5.004316 3.892086 8.716884 1.799774 0.000000 12.551541 4.938532 2.050209 3.345673 6.496155 4.284542 5.543494 6.997743 4.350681 4.661926 3.943774 2.205585 6.056362 7.885777 5.521848 5.078058 1.103746 10.670479 8.393512 8.923462 9.798349 10.250758 12.170955 6.662585 12.827176 3.369423 4.611675 2.860619 2.338040 5.936597 5.816782 5.696976 0.000000 11.227141 5.086729 2.136437 2.574651 5.362003 3.441213 4.289157 5.631545 3.214777 3.531489 3.300165 2.192236 4.801809 6.722308 4.625945 4.730571 1.113756 9.488815 7.301768 7.702139 8.689791 9.022695 10.981459 5.297357 11.500019 3.051982 3.603917 2.969946 2.880189 5.225737 5.263725 5.389473 1.794475 0.000000 5.094791 9.655922 5.922069 7.051781 2.709126 4.002466 6.692472 4.984152 6.070250 4.663904 8.420224 7.074536 4.065764 2.189469 2.720830 9.304892 6.867217 3.443906 1.094743 3.448590 2.165449 3.906004 4.725294 6.192630 5.449917 8.986234 8.459848 6.537533 8.141854 2.231790 8.988377 10.306299 7.840838 6.838470 0.000000 6.388137 8.268791 7.487435 6.333387 2.701271 4.776281 4.737659 2.358248 4.992632 4.153408 7.310217 7.108791 2.768517 2.173952 4.060508 7.645665 7.706551 3.459577 3.438703 1.092015 3.917139 2.182789 4.735400 3.606653 5.473910 8.273896 7.141311 6.678425 8.012766 4.695490 6.873851 8.538041 8.799899 7.560994 4.349682 0.000000 3.111997 11.819545 8.398150 9.319997 4.634367 6.374841 8.592203 6.470612 8.209036 6.842486 10.636749 9.464270 5.924099 3.434238 5.050777 11.416856 9.335615 2.176805 2.166653 3.919920 1.094722 3.426432 2.768750 7.806354 3.478986 11.294086 10.586919 8.887014 10.522648 4.585618 10.956761 12.407284 10.319283 9.268063 2.480176 5.011582 0.000000 4.927315 10.735591 9.576543 8.804304 4.637371 6.897520 7.190365 4.765347 7.462236 6.517870 9.797768 9.504624 5.132995 3.426262 5.889309 10.128865 9.981141 2.178765 3.908823 2.162578 3.428728 1.096953 2.757090 5.980808 3.485934 10.751664 9.581346 9.006098 10.439049 6.177046 9.320073 11.001239 11.077760 9.824105 5.002888 2.499795 4.338833 0.000000 2.951411 13.294843 10.638986 11.055033 6.295207 8.335542 9.961940 7.596804 9.828609 8.555440 12.293025 11.367240 7.403919 4.883927 7.025342 12.863366 11.471682 2.176903 4.123181 4.602783 2.740446 3.410365 1.105189 8.950083 2.162512 13.083293 12.192876 10.737622 12.385841 6.715211 12.229000 13.834416 12.500757 11.409704 4.826181 5.550602 2.562305 3.728236 0.000000 3.793358 12.885447 11.006292 10.842991 6.263902 8.473838 9.453443 7.019163 9.542799 8.415238 11.962973 11.348653 7.120345 4.850973 7.260348 12.378833 11.654766 2.159736 4.591872 4.070393 3.419725 2.680318 1.109529 8.310155 2.134927 12.852769 11.800501 10.752733 12.326327 7.197323 11.626774 13.300788 12.727009 11.554339 5.542695 4.774858 3.764468 2.470708 1.776964 0.000000 9.489815 5.989947 7.172735 4.437753 4.549669 5.193219 2.084136 2.091863 3.340539 3.813498 4.635124 5.812245 3.253793 5.191287 5.482660 4.849407 6.621729 7.208766 6.524990 4.864197 7.409650 6.005929 8.472610 1.094284 8.840059 5.680764 4.072380 5.964063 6.449192 6.538077 4.029872 5.410966 7.574633 6.183683 7.030869 3.968639 8.437824 6.139154 9.361799 8.551178 0.000000 2.428089 13.108552 10.967000 10.739347 6.366737 8.581410 9.177086 6.787290 9.406518 8.385943 11.734584 11.396820 7.056510 5.031421 7.454586 12.357587 11.500310 2.782240 4.759625 4.371630 3.736426 3.217732 2.208379 7.982664 1.100317 12.583910 11.362780 11.021711 12.434522 7.523116 11.657544 13.181894 12.578994 11.160372 5.608955 5.031744 4.028261 3.145119 3.097051 2.592358 8.105649 0.000000 2.419387 14.556801 12.187596 12.230451 7.650062 9.838018 10.782603 8.359753 10.917379 9.800841 13.306130 12.774185 8.506831 6.234500 8.612172 13.903334 12.856686 3.521227 5.704042 5.651320 4.408582 4.331595 2.198481 9.611277 1.100542 14.144277 13.005258 12.301452 13.814741 8.499297 13.200774 14.772246 13.920451 12.600039 6.474138 6.405822 4.347159 4.214802 2.539356 2.436256 9.780738 1.811759 0.000000 13.346051 0.990059 5.434168 2.858676 6.583704 5.167080 4.119523 5.952172 3.649282 4.590925 2.830691 3.023994 5.612796 7.888054 6.291918 2.024796 4.550941 10.566310 8.981847 8.271206 10.247652 9.637322 12.029746 5.220823 12.910424 3.227115 3.793536 3.099658 2.538975 7.091748 2.336606 2.872814 4.870704 5.022515 8.981137 7.651774 11.110887 10.086239 12.552679 12.170329 5.812177 12.535744 13.918590 0.000000 9.917562 5.815776 1.015748 3.359309 3.941739 1.745027 4.778041 5.210142 3.436215 2.793816 4.719937 2.565232 3.966040 5.239475 2.759338 5.797150 1.995958 7.942389 5.608799 6.417658 7.004860 7.661192 9.424244 5.425445 10.166420 4.824693 5.209300 2.283334 3.527303 3.062894 6.047187 6.739279 2.874947 2.485962 5.031899 6.507038 7.504484 8.573591 9.685631 10.010923 6.497964 10.030458 11.244838 5.319604 0.000000 0.5093008 0.0722171 0.0668157 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= 273 273 273 275 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 14783 LenP2D= 45630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1542.21762169555 -1541.93833322463 0.279288470924 -1542.42277373748 -0.484440512852 -1542.54963183965 -0.126858102171 -1542.55276842542 -0.003136585762 -1542.56733201466 -0.014563589244 -1542.56925282757 -0.001920812910 -1542.56934408784 -0.000091260274 -1542.56937991717 -0.000035829328 -1542.56947173577 -0.000091818602 -1542.56947730314 -0.000005567369 -1542.56947504968 0.000002253461 -1542.56947909286 -0.000004043179 -1542.56947923215 -0.000000139291 -1542.56947923608 -0.000000003925 -1542.56947923669 -0.000000000613 -1542.56947923673 -0.000000000045 -1542.56947923677 -0.000000000040 -1542.56947924 18 1.536627668055e+03 -8.054595669863e+03 2.756086450900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58227735e+00 -7.00443847e-01 -6.14477314e-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 36 37 38 39 40 41 42 43 44 45 17 8 8 7 7 7 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 1 1 1 1 -0.006077155 0.030289518 0.019904546 0.019188800 0.009741681 -0.016334702 -0.004973420 0.027791316 -0.006871691 0.011244573 0.000986892 -0.003507662 0.008079335 0.010305544 -0.002445096 0.004183445 0.010375137 -0.000514931 -0.001257109 -0.000619363 0.000693087 -0.011502167 0.004847667 -0.003171366 0.000512843 -0.006291022 0.002067871 -0.012657658 -0.002578856 -0.000810856 -0.007206298 -0.010481244 0.014104326 -0.000036077 -0.004531740 -0.008646561 0.016171387 -0.005154630 0.002247125 0.011896501 0.003149018 0.001010627 -0.006886401 -0.020712985 0.006253412 0.002621521 -0.008895097 0.009833469 0.002297845 0.004274326 0.001939770 -0.008715080 -0.001308094 -0.005561671 0.004276771 0.002820862 0.000954615 0.009437658 -0.009743201 -0.001049436 -0.003095454 0.007804772 -0.000250748 -0.000828821 -0.003557183 0.000256247 -0.004900329 -0.002471367 -0.014763486 0.006977333 0.002176084 0.000634179 -0.006428570 -0.029798876 -0.005395479 -0.004405796 -0.002234379 -0.005116905 -0.000658438 0.004217989 -0.007788975 0.001870800 -0.002944414 0.010034283 -0.004832536 -0.003330556 0.004579509 -0.000625434 0.002294009 -0.001512771 -0.003413230 -0.002194298 0.006127845 -0.005607026 -0.000255507 0.003482278 -0.000430178 -0.006045463 0.002115907 0.001679005 -0.007536446 0.001753826 0.002221351 0.003230356 0.001493006 0.001019143 0.002615765 0.000980480 -0.000839138 0.000656239 -0.000716077 -0.002071738 -0.003232183 -0.001463422 -0.000716533 -0.002545532 0.004967638 0.002069393 -0.000021227 0.004052617 -0.000429837 0.006348599 -0.001929275 -0.001421788 0.001404504 -0.003608113 0.002166371 0.001450220 -0.000340587 -0.005462442 0.005299935 -0.006404326 -0.002435420 -0.005596769 -0.001282531 0.030289518 0.007625607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1542.58532716006 -1542.58535117506 -0.000024015002 -1542.58535111285 0.000000062209 -1542.58535135361 -0.000000240752 -1542.58535137745 -0.000000023845 -1542.58535138475 -0.000000007296 -1542.58535138533 -0.000000000586 -1542.58535138545 -0.000000000112 -1542.58535138550 -0.000000000053 -1542.58535139 9 1.536222834489e+03 -8.045373380953e+03 2.751648017907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690655 -18.764853 -18.716198 -14.094215 -14.050671 -14.031737 -14.013149 -14.007677 -10.005190 -9.993993 -9.990624 -9.975695 -9.973097 -9.968051 -9.960225 -9.948047 -9.939903 -9.938314 -9.933852 -9.932924 -9.929917 -9.929885 -9.924232 -9.923715 -9.921975 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0.171125 0.178359 0.184414 0.193557 0.195340 0.200174 0.203876 0.208417 0.216207 0.222890 0.234817 0.237200 0.241376 0.247195 0.251676 0.255617 0.262719 0.267182 0.267872 0.273495 0.277787 0.283038 0.288023 0.292157 0.296098 0.299441 0.302387 0.306518 0.314074 0.319064 0.321038 0.327218 0.328434 0.333610 0.336510 0.338752 0.350110 0.359012 0.361388 0.367245 0.370128 0.378160 0.380983 0.383895 0.397199 0.403017 0.405069 0.410164 0.412120 0.414267 0.418931 0.423391 0.432400 0.441063 0.454018 0.463942 0.468150 0.475836 0.492925 0.504729 0.515124 0.516795 0.523977 0.539589 0.549973 0.561484 0.573955 0.584767 0.594512 0.601591 0.620077 0.623876 0.641495 0.649040 0.651170 0.654425 0.666189 0.678983 0.684236 0.705064 0.708162 0.715314 0.724630 0.739684 0.755566 0.767265 0.781472 0.787808 0.797239 0.809035 0.826049 0.836262 0.850647 0.854906 0.865557 0.881501 0.885248 0.889200 0.913747 0.920303 0.921512 0.939966 0.943462 0.956624 0.971008 0.978014 0.988621 0.999450 1.015111 1.018772 1.021244 1.034468 1.045963 1.062449 1.067734 1.089680 1.094006 1.103089 1.111575 1.118243 1.136147 1.143568 1.154671 1.167543 1.184505 1.188229 1.201813 1.220142 1.255882 1.288421 1.313726 1.325213 1.354753 1.409962 1.419497 1.455489 1.468825 1.485053 1.512484 1.576287 1.650023 1.713640 5.902334 5.916631 5.928684 8.661629 22.286773 22.361224 22.447487 22.477740 22.485533 22.492085 22.498304 22.548713 22.558588 22.586348 22.604685 22.614463 22.631857 22.642961 22.704363 22.718089 22.769011 31.469924 31.496578 31.518677 31.551613 31.576442 41.468069 41.561149 217.536254 137.017131 29.119252 29.118151 22.044459 22.046115 22.045995 22.045682 22.045472 15.956105 15.953105 15.954394 15.956540 15.955845 15.958581 15.951757 15.959715 15.957453 15.957587 15.955745 15.960241 15.956577 15.954160 15.954508 15.954491 15.953805 21.398253 20.479792 20.497157 20.497675 1.795228 2.410331 1.950235 2.269576 2.147654 1.973711 2.042954 1.679430 2.155266 1.859513 1.914576 1.591947 1.610473 1.820989 1.812410 1.666309 1.753837 1.708717 1.577736 1.582266 1.549390 1.644577 1.438088 1.510188 1.575703 1.583285 1.321962 1.252042 1.261815 1.411748 1.412390 1.342330 1.282773 1.342927 1.419796 1.332598 1.350076 1.420854 1.396775 1.315003 1.319614 1.325660 1.392088 1.315483 1.459737 1.242223 1.261191 1.444350 1.433900 1.527934 1.361359 1.406516 1.793044 1.840103 1.837888 1.712404 2.190829 2.140346 1.939473 1.332416 1.915622 2.196892 1.606041 1.931843 1.954391 2.136849 1.670691 1.796809 1.429694 1.800781 2.360427 1.898559 1.440091 1.558862 1.576225 1.582782 1.610800 1.918842 1.414393 1.426823 1.176410 1.401600 1.645797 1.391032 1.616415 1.691200 1.201458 1.516275 1.475886 1.941142 1.410546 1.656397 1.655639 1.377655 1.571214 1.499736 1.438728 1.446337 1.468705 1.541006 1.488216 1.409638 1.572545 1.405317 1.383354 1.582714 1.683967 1.760812 1.796030 1.386062 1.319950 1.338977 1.438254 1.266925 1.420494 1.622237 1.665588 1.424245 1.589410 1.512157 1.769543 1.487160 1.656911 1.515533 1.766683 1.551011 1.951427 1.662037 1.786102 1.592506 1.886128 1.809223 2.239851 1.327287 2.068471 1.622526 2.153988 1.997094 2.095775 2.261434 2.026315 1.869697 1.716454 2.069653 2.667257 2.120163 2.392193 1.877770 2.107713 2.239029 2.123576 2.245155 1.789518 1.803639 2.026077 2.204703 2.181885 1.942239 2.372377 2.491776 2.088072 2.448895 2.490908 2.444843 3.187352 2.312812 2.978061 2.523696 2.594004 3.124032 2.259002 2.192223 2.146746 2.227380 2.438937 2.204346 2.310268 2.384073 2.593922 2.820498 2.536197 2.569507 2.467111 2.674432 2.488840 2.571364 2.567500 2.562353 2.670494 2.661202 2.920552 2.624631 2.871427 2.712773 2.733123 3.082834 2.801790 2.713802 2.872385 3.035293 2.732974 2.846257 2.863339 2.923586 2.971600 2.750413 2.967741 2.836336 2.740480 2.902728 2.920010 2.897084 2.810186 2.711984 2.598439 2.722090 2.747643 2.735698 2.713502 2.780469 2.820786 2.834013 2.904713 2.725290 2.743042 2.851997 2.785107 3.111533 2.913122 2.960846 2.877435 2.957284 3.589319 3.804530 3.745956 3.401250 4.181133 4.302122 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22404 0.97394 1.01235 1.08160 0.92730 1.80288 1.78959 1.79498 0.22776 0.22878 0.22845 0.91984 0.75112 0.81847 0.98438 0.71836 0.84262 1.13237 0.85949 0.94725 0.90745 1.12303 1.24714 1.06180 0.39405 0.46671 0.30737 1.13232 0.85951 0.94185 0.90310 1.03607 1.12672 1.28494 0.24502 0.42757 0.50226 1.15917 0.83105 0.81746 0.71586 0.95171 0.99209 1.13280 0.04826 0.12218 0.35512 1.15920 0.83098 0.82943 0.73069 0.98996 0.99145 1.10920 0.12009 0.09553 0.40172 1.15972 0.83034 0.87118 0.80593 1.01131 1.01629 0.90756 0.09193 0.17533 0.31705 1.15969 0.83037 0.87835 0.74582 1.07520 0.96182 0.91121 0.14565 0.06221 0.31844 1.15974 0.83030 0.88550 0.74862 1.08943 0.94935 0.89596 0.18574 0.02648 0.27749 1.17437 0.81405 0.77211 0.27298 0.88129 0.87916 0.79879 0.01873 0.00992 0.18499 1.17421 0.81393 0.74847 0.39159 0.91934 0.84054 0.87465 -0.01621 0.04056 0.23027 1.17432 0.81419 0.73857 0.61988 0.83585 0.89402 0.90787 0.10930 0.12675 0.14657 1.17434 0.81417 0.73532 0.65953 0.95919 0.77289 0.89986 0.23247 0.05365 0.16238 1.17428 0.81401 0.76479 0.29419 0.86483 0.88541 0.83918 0.07663 -0.00956 0.18932 1.17435 0.81411 0.76243 0.32809 0.78953 0.95605 0.83690 -0.09248 -0.20329 0.18542 1.17436 0.81416 0.77705 0.43704 0.86790 0.88180 0.82919 0.10685 0.12380 0.19957 1.17443 0.81425 0.74686 0.59869 0.93683 0.86645 0.77680 0.21028 0.11122 0.09529 1.17443 0.81428 0.74248 0.60233 0.84850 0.83923 0.88979 0.14060 0.11801 0.13300 1.17441 0.81401 0.75691 0.39494 0.89731 0.91057 0.77016 -0.15570 -0.24577 0.18289 1.17433 0.81405 0.74875 0.56021 0.92275 0.91962 0.78791 0.04891 0.14522 0.24521 1.17435 0.81402 0.75305 0.55890 0.94143 0.92395 0.75991 0.07360 0.12750 0.21851 1.17439 0.81400 0.75285 0.56733 0.92431 0.92620 0.76051 0.11022 0.12561 0.23164 1.17439 0.81401 0.75062 0.57153 0.91822 0.92608 0.76804 0.07695 0.15771 0.25347 1.17425 0.81420 0.72277 0.67563 0.87675 0.93935 0.86655 0.09641 0.27462 0.10431 1.17445 0.81419 0.78261 0.47360 0.84193 0.95163 0.76726 0.22206 0.15862 0.20357 1.17450 0.81412 0.73703 0.76427 0.96288 0.77985 0.82901 0.23644 0.13357 0.11962 0.51381 0.25595 0.50730 0.25021 0.50981 0.23044 0.51324 0.23891 0.51173 0.21002 0.51213 0.25250 0.51523 0.26248 0.51743 0.26972 0.51296 0.29742 0.51553 0.24903 0.50697 0.19311 0.51411 0.23309 0.51544 0.24963 0.50959 0.24416 0.50899 0.27076 0.51586 0.23740 0.51022 0.21670 0.51140 0.22003 0.49000 0.16181 0.45699 0.16306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O N N N 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 H H H H -0.070273 -0.446670 -0.459341 -0.125690 -0.258255 -0.186633 -0.088768 -0.048619 0.193613 -0.017357 -0.367313 -0.463812 0.106912 0.448886 -0.211717 -0.331104 -0.302644 0.500273 -0.366950 -0.345217 -0.387068 -0.411022 -0.544822 -0.389906 -0.551302 0.230239 0.242483 0.259746 0.247844 0.278250 0.235367 0.222287 0.212842 0.189623 0.235447 0.299913 0.252793 0.234934 0.246244 0.220252 0.246741 0.273080 0.268575 0.348190 0.379947 0.00000 -1.44594604e+00 -1.19432141e+00 -8.03857734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6752 -3.0357 -2.0432 5.1863 -149.6352 -163.4902 -157.7576 1.5866 19.3810 -3.7652 7.3258 -6.5292 -0.7966 1.5866 19.3810 -3.7652 -39.1807 -122.3047 -30.5005 -35.0726 -102.8123 -36.8762 75.8450 -17.0879 -17.7371 -9.3507 -17503.2164 -2394.4130 -723.1743 896.4675 1380.3850 -222.8258 -113.7267 179.2095 -62.4977 -3223.0754 -3164.3919 -486.2346 -167.4075 68.4418 56.0098 0 -1542.5853514 5.257E-9 3.473E-5 5.446561,-4.8543097,-0.5922513,1.1795779,14.4093363,-2.7993028 C01 [X(C17H20Cl1N5O2)] -1.445946 -1.1943214 -0.8038577 @ -0.000000970 0.000007812 -0.000000912 0.000008905 -0.000040976 0.000048306 0.000111510 0.000023214 0.000024718 -0.000078312 0.000047925 -0.000060125 0.000076609 -0.000036555 -0.000050552 -0.000027939 -0.000136645 -0.000064635 -0.000000983 -0.000047053 -0.000018279 0.000006306 0.000012075 -0.000015061 0.000041659 0.000038996 0.000044362 -0.000012755 0.000068406 0.000026718 0.000028627 -0.000073481 0.000008377 0.000049917 -0.000039827 0.000014485 -0.000066376 0.000019387 0.000020840 -0.000002204 -0.000013006 -0.000000383 0.000023428 0.000057681 0.000059289 0.000055421 0.000093651 -0.000019678 -0.000058582 0.000108694 -0.000042200 0.000009075 -0.000023165 -0.000021759 -0.000031109 0.000016304 0.000005150 0.000044366 -0.000000777 0.000000885 0.000010721 0.000023277 0.000005831 -0.000025167 0.000001316 -0.000011475 -0.000028644 -0.000004503 0.000056427 -0.000009647 -0.000004401 0.000048011 0.000010387 0.000030884 -0.000044976 -0.000013659 0.000014133 0.000001732 0.000014628 -0.000008868 -0.000035848 0.000002783 0.000001881 -0.000000585 -0.000007478 -0.000011719 0.000020402 -0.000021562 -0.000014026 -0.000012371 -0.000033320 -0.000020329 0.000019758 -0.000019099 -0.000017796 -0.000000225 0.000014432 -0.000023242 0.000005404 0.000018981 -0.000020604 0.000010262 0.000014191 0.000008635 0.000002247 -0.000008171 0.000001623 0.000001011 -0.000011935 0.000010556 0.000000923 -0.000003720 -0.000008666 0.000002431 0.000015919 0.000019740 -0.000020457 -0.000002450 -0.000001659 0.000016085 0.000000590 0.000001882 -0.000013289 -0.000003062 -0.000002660 0.000015345 -0.000000927 -0.000002479 0.000000430 -0.000018425 -0.000016367 -0.000005156 -0.000071959 -0.000039266 -0.000021465 341.66719999999975 AuxInfo=1/0/N:21,22,19,20,23,25,11,12,16,17,24,15,18,14,10,9,13,1,7,8,6,4,5,2,3/E:(1,2)(3,4)(7,8)(9,10)(24,25)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:45ClOONNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7;s6s9;s4;s4;s5s8s10;s5;s5s6;s2s11;s3s12;;s14;s14;s18s19;s18s20;s18;s7s8;s1s23;s11;s11;s12;s12;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;s23;s24;s25;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264774 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H20ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66719999999975 0 1 AuxInfo=1/0/N:21,22,19,20,23,25,11,12,16,17,24,15,18,14,10,9,13,1,7,8,6,4,5,2,3/E:(1,2)(3,4)(7,8)(9,10)(24,25)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:45ClOONNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7;s6s9;s4;s4;s5s8s10;s5;s5s6;s2s11;s3s12;;s14;s14;s18s19;s18s20;s18;s7s8;s1s23;s11;s11;s12;s12;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;s23;s24;s25;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19347.inp" -scrdir="/scratch/" chk=000264774-Freq.chk nprocshared=4 mem=3GB #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 000264774 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 35 16 16 14 14 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000243 0.000055 0.084078 0.024492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077060e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.9172220984 298 692 298 95 95 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:21,22,19,20,23,25,11,12,16,17,24,15,18,14,10,9,13,1,7,8,6,4,5,2,3/E:(1,2)(3,4)(7,8)(9,10)(24,25)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:45ClOONNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7;s6s9;s4;s4;s5s8s10;s5;s5s6;s2s11;s3s12;;s14;s14;s18s19;s18s20;s18;s7s8;s1s23;s11;s11;s12;s12;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;s23;s24;s25;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.944009 0.000000 10.777245 5.820607 0.000000 11.320101 3.035399 3.570815 0.000000 6.800281 7.230665 4.940624 4.771898 0.000000 8.749589 5.783466 2.735276 3.220093 2.288543 0.000000 10.155112 4.303967 5.327290 2.354088 4.108446 3.788222 0.000000 7.895575 6.400579 6.063689 4.262535 2.491502 3.638838 2.450894 0.000000 10.097058 3.987348 3.982208 1.374811 3.612819 2.620263 1.385918 2.892646 0.000000 8.907884 5.122901 3.625377 2.505186 2.266937 1.411506 2.411165 2.492899 1.439064 0.000000 12.453155 2.508117 4.752157 1.486223 6.068892 4.685220 2.734737 5.088935 2.467849 3.833856 0.000000 11.728906 3.334170 2.509281 1.485868 5.141995 3.091423 3.752057 5.289892 2.521502 3.042842 2.537476 0.000000 7.785670 6.164423 4.881483 3.746512 1.412598 2.320226 2.716227 1.364065 2.441250 1.427841 4.894022 4.456364 0.000000 5.516365 8.557061 6.237423 6.175899 1.440023 3.666547 5.238411 3.134100 4.956739 3.678341 7.422247 6.580055 2.565070 0.000000 7.530409 6.967345 3.767225 4.459514 1.401936 1.340986 4.526719 3.580209 3.615458 2.190246 5.893998 4.427195 2.247785 2.531016 0.000000 13.283044 1.473476 5.889416 2.528164 6.783137 5.575601 3.252367 5.572899 3.291332 4.643858 1.541950 3.431470 5.553406 8.076858 6.720949 0.000000 11.540566 4.741356 1.452611 2.577982 5.411309 3.236199 4.630265 5.925787 3.378601 3.577507 3.491188 1.568017 4.960409 6.807502 4.493898 4.709005 0.000000 3.402950 11.261765 8.923724 8.991771 4.287073 6.464463 7.799161 5.424525 7.726493 6.510217 10.180282 9.422389 5.287778 2.847356 5.222714 10.753642 9.605407 0.000000 4.641396 9.668297 6.561535 7.168563 2.470028 4.304515 6.477161 4.479649 6.048768 4.681104 8.484124 7.375399 3.786811 1.416643 2.999872 9.251932 7.364322 2.460738 0.000000 5.461256 8.925833 7.418525 6.791071 2.478052 4.739981 5.428376 3.043419 5.476270 4.413637 7.893124 7.405415 3.068971 1.415500 3.768952 8.362223 7.828703 2.468843 2.451528 0.000000 3.500619 10.949527 7.949459 8.513117 3.759116 5.702441 7.643564 5.451618 7.343246 6.012224 9.795609 8.766553 4.987613 2.445844 4.392244 10.509759 8.771585 1.417609 1.408537 2.825341 0.000000 4.513192 10.305858 8.663260 8.198403 3.760061 6.033489 6.781288 4.353188 6.880375 5.805269 9.290280 8.790810 4.467087 2.437954 4.943077 9.741167 9.159878 1.417574 2.811912 1.409386 2.430975 0.000000 2.843492 12.731470 10.396888 10.500563 5.807879 7.975515 9.229329 6.814390 9.221889 8.025871 11.666818 10.942563 6.780703 4.368053 6.716815 12.211555 11.110805 1.520858 3.858707 3.859053 2.561419 2.553594 0.000000 9.148357 5.503479 6.131541 3.604154 3.626653 4.100886 1.359684 1.365964 2.374462 2.719771 4.092204 4.888596 2.258769 4.466357 4.445274 4.488142 5.668418 6.777026 5.785398 4.389470 6.802705 5.668296 8.143033 0.000000 1.894920 13.539019 11.106643 11.162130 6.586095 8.764791 9.757678 7.350756 9.857436 8.730857 12.249100 11.698071 7.451881 5.183260 7.550143 12.882814 11.763192 2.571251 4.663513 4.670592 3.424133 3.422276 1.538440 8.616943 0.000000 13.160512 2.747518 4.620746 2.099481 6.807455 5.170675 3.768171 6.058164 3.315663 4.551447 1.104347 2.565211 5.736986 8.199985 6.453791 2.174984 3.214406 10.999942 9.163128 8.787013 10.513098 10.187314 12.500613 5.120345 13.071942 0.000000 12.154574 3.438598 5.307596 2.121821 6.104229 5.017661 2.430710 4.816433 2.611852 3.997612 1.103450 3.384652 4.843166 7.376048 6.115867 2.161416 4.084394 10.044978 8.464734 7.758878 9.727589 9.121353 11.498910 3.692166 11.956476 1.799689 0.000000 11.332552 3.696354 2.485190 2.128661 4.665628 2.600675 4.022790 5.147932 2.720003 2.818559 3.379657 1.104621 4.172833 6.067725 3.852293 4.001217 2.181337 8.865648 6.828271 6.916883 8.199588 8.273302 10.374387 4.973608 11.243457 3.581857 4.219398 0.000000 12.816509 2.685649 3.276306 2.075582 6.175380 4.151162 4.382973 6.163947 3.333050 4.051674 2.534409 1.103085 5.432797 7.608007 5.473885 3.122119 2.211768 10.442515 8.432924 8.374553 9.816721 9.766873 11.960309 5.617368 12.745026 2.279545 3.561008 1.779614 0.000000 7.299162 7.804531 3.994981 5.366808 2.188242 2.148022 5.606488 4.580862 4.642996 3.242421 6.828903 5.112814 3.288275 2.844129 1.085634 7.671176 4.998332 5.157718 2.803204 4.190436 4.121611 5.157286 6.574529 5.515469 7.466274 7.302611 7.104037 4.453633 6.127815 0.000000 12.739502 2.143760 6.314624 2.811014 6.356616 5.498302 2.731072 4.893285 3.104616 4.399945 2.178874 3.931450 5.066929 7.551261 6.499265 1.106354 5.279247 10.113487 8.811246 7.674474 9.996970 9.018471 11.532855 3.777502 12.209723 3.088964 2.480918 4.302821 3.845151 7.498471 0.000000 14.161039 2.054076 6.745231 3.462143 7.783581 6.602812 4.027434 6.412873 4.244411 5.644847 2.168828 4.328734 6.510504 9.057904 7.756690 1.103329 5.462853 11.703468 10.246094 9.294686 11.492510 10.658664 13.146411 5.220830 13.758221 2.484003 2.488168 5.004316 3.892087 8.716884 1.799774 0.000000 12.551541 4.938533 2.050209 3.345673 6.496154 4.284543 5.543494 6.997743 4.350681 4.661927 3.943774 2.205585 6.056362 7.885777 5.521847 5.078058 1.103746 10.670478 8.393512 8.923461 9.798349 10.250757 12.170954 6.662585 12.827176 3.369422 4.611675 2.860620 2.338040 5.936596 5.816782 5.696976 0.000000 11.227141 5.086729 2.136436 2.574650 5.362003 3.441213 4.289157 5.631544 3.214777 3.531489 3.300165 2.192235 4.801809 6.722307 4.625944 4.730571 1.113755 9.488814 7.301767 7.702138 8.689791 9.022694 10.981458 5.297356 11.500019 3.051981 3.603917 2.969947 2.880189 5.225737 5.263725 5.389473 1.794475 0.000000 5.094791 9.655922 5.922069 7.051781 2.709127 4.002466 6.692473 4.984153 6.070251 4.663905 8.420224 7.074536 4.065764 2.189470 2.720831 9.304893 6.867217 3.443906 1.094743 3.448590 2.165449 3.906004 4.725294 6.192631 5.449917 8.986234 8.459848 6.537533 8.141854 2.231790 8.988378 10.306300 7.840838 6.838470 0.000000 6.388137 8.268791 7.487435 6.333387 2.701271 4.776280 4.737659 2.358248 4.992632 4.153407 7.310216 7.108791 2.768517 2.173951 4.060508 7.645665 7.706551 3.459577 3.438702 1.092015 3.917139 2.182788 4.735399 3.606654 5.473909 8.273896 7.141311 6.678425 8.012766 4.695489 6.873851 8.538042 8.799898 7.560993 4.349682 0.000000 3.111998 11.819545 8.398149 9.319996 4.634367 6.374840 8.592203 6.470612 8.209036 6.842486 10.636748 9.464269 5.924099 3.434239 5.050777 11.416856 9.335614 2.176805 2.166652 3.919920 1.094722 3.426432 2.768750 7.806354 3.478987 11.294085 10.586918 8.887014 10.522648 4.585617 10.956761 12.407284 10.319283 9.268062 2.480176 5.011581 0.000000 4.927315 10.735592 9.576543 8.804305 4.637372 6.897521 7.190365 4.765348 7.462236 6.517870 9.797768 9.504624 5.132996 3.426262 5.889310 10.128866 9.981142 2.178766 3.908823 2.162578 3.428729 1.096953 2.757089 5.980809 3.485933 10.751665 9.581346 9.006098 10.439050 6.177046 9.320074 11.001240 11.077760 9.824105 5.002888 2.499796 4.338833 0.000000 2.951411 13.294843 10.638986 11.055033 6.295208 8.335542 9.961940 7.596804 9.828610 8.555440 12.293025 11.367240 7.403919 4.883927 7.025343 12.863366 11.471683 2.176903 4.123181 4.602783 2.740446 3.410365 1.105189 8.950083 2.162512 13.083293 12.192876 10.737623 12.385841 6.715211 12.229000 13.834417 12.500757 11.409704 4.826182 5.550602 2.562305 3.728236 0.000000 3.793357 12.885446 11.006291 10.842991 6.263902 8.473837 9.453443 7.019163 9.542799 8.415237 11.962972 11.348653 7.120345 4.850973 7.260348 12.378834 11.654766 2.159736 4.591872 4.070393 3.419725 2.680319 1.109528 8.310156 2.134926 12.852769 11.800501 10.752733 12.326327 7.197323 11.626775 13.300788 12.727008 11.554339 5.542695 4.774857 3.764468 2.470708 1.776963 0.000000 9.489815 5.989947 7.172735 4.437752 4.549669 5.193219 2.084136 2.091862 3.340539 3.813498 4.635124 5.812245 3.253793 5.191287 5.482660 4.849407 6.621729 7.208766 6.524990 4.864197 7.409650 6.005928 8.472610 1.094283 8.840059 5.680764 4.072380 5.964063 6.449192 6.538077 4.029872 5.410966 7.574633 6.183683 7.030870 3.968639 8.437825 6.139154 9.361799 8.551178 0.000000 2.428088 13.108551 10.966999 10.739347 6.366737 8.581410 9.177086 6.787290 9.406518 8.385943 11.734583 11.396819 7.056510 5.031421 7.454586 12.357587 11.500310 2.782240 4.759625 4.371630 3.736427 3.217732 2.208379 7.982664 1.100317 12.583910 11.362779 11.021711 12.434522 7.523116 11.657544 13.181895 12.578993 11.160371 5.608955 5.031743 4.028261 3.145119 3.097050 2.592358 8.105649 0.000000 2.419386 14.556801 12.187595 12.230451 7.650062 9.838018 10.782603 8.359754 10.917379 9.800840 13.306129 12.774184 8.506831 6.234499 8.612172 13.903335 12.856686 3.521227 5.704042 5.651320 4.408582 4.331595 2.198481 9.611278 1.100542 14.144277 13.005257 12.301452 13.814741 8.499297 13.200774 14.772246 13.920450 12.600038 6.474138 6.405821 4.347159 4.214802 2.539355 2.436255 9.780738 1.811759 0.000000 13.346051 0.990058 5.434167 2.858677 6.583704 5.167081 4.119524 5.952172 3.649282 4.590926 2.830691 3.023994 5.612796 7.888054 6.291918 2.024797 4.550942 10.566310 8.981847 8.271206 10.247652 9.637322 12.029745 5.220823 12.910424 3.227115 3.793537 3.099658 2.538976 7.091747 2.336606 2.872814 4.870704 5.022515 8.981137 7.651775 11.110887 10.086240 12.552679 12.170330 5.812177 12.535744 13.918590 0.000000 9.917562 5.815776 1.015748 3.359309 3.941739 1.745027 4.778041 5.210142 3.436215 2.793817 4.719937 2.565232 3.966039 5.239475 2.759337 5.797150 1.995959 7.942388 5.608799 6.417657 7.004860 7.661192 9.424243 5.425445 10.166420 4.824692 5.209300 2.283335 3.527303 3.062894 6.047187 6.739279 2.874947 2.485962 5.031899 6.507037 7.504484 8.573591 9.685631 10.010923 6.497963 10.030458 11.244838 5.319604 0.000000 C17H20ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:21,22,19,20,23,25,11,12,16,17,24,15,18,14,10,9,13,1,7,8,6,4,5,2,3/E:(1,2)(3,4)(7,8)(9,10)(24,25)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:45ClOONNN2N2N2C3C3CCC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s7;s6s9;s4;s4;s5s8s10;s5;s5s6;s2s11;s3s12;;s14;s14;s18s19;s18s20;s18;s7s8;s1s23;s11;s11;s12;s12;s15;s16;s16;s17;s17;s19;s20;s21;s22;s23;s23;s24;s25;s25;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5093009 0.0722171 0.0668157 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= 18915 NPrTT= 95850 LenC2= 14783 LenP2D= 45630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 272 272 272 272 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1542.24672983271 -1541.79997309483 0.446756737877 -1542.37195683804 -0.571983743205 -1542.56597499522 -0.194018157181 -1542.56761585979 -0.001640864573 -1542.58221447242 -0.014598612625 -1542.58488214441 -0.002667671995 -1542.58507845362 -0.000196309212 -1542.58513995464 -0.000061501014 -1542.58514687730 -0.000006922666 -1542.58529862542 -0.000151748113 -1542.58530397843 -0.000005353010 -1542.58530198231 0.000001996116 -1542.58530533268 -0.000003350366 -1542.58530541296 -0.000000080287 -1542.58530541589 -0.000000002922 -1542.58530541610 -0.000000000210 -1542.58530541620 -0.000000000102 -1542.58530541618 0.000000000021 -1542.58530542 19 1.536223158867e+03 -8.045373938425e+03 2.751648252043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 7.97D+02 1.17D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.11D+02 3.01D+00. 135 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 7.79D-01 7.56D-02. 135 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 3.89D-04 1.30D-03. 101 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 6.58D-08 2.55D-05. 14 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 5.53D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.56D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 657 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.569 5.614 231.237 21.978 -7.195 139.293 629.790 19.487 484.035 47.869 -25.981 235.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7147.800S Tue Mar 6 00:59:08 2018 -100.69066 -18.76484 -18.71619 -14.09422 -14.05066 -14.03173 -14.01314 -14.00767 -10.00519 -9.99399 -9.99063 -9.97570 -9.97309 -9.96805 -9.96021 -9.94804 -9.93990 -9.93831 -9.93386 -9.93291 -9.92991 -9.92988 -9.92423 -9.92371 -9.92198 -9.16937 -6.99504 -6.98164 -6.98131 -0.97815 -0.93244 -0.91986 -0.89500 -0.88242 -0.85816 -0.81426 -0.79821 -0.77568 -0.72923 -0.72176 -0.69859 -0.69614 -0.67741 -0.66689 -0.62110 -0.61101 -0.60312 -0.58362 -0.57164 -0.56297 -0.55938 -0.52770 -0.51658 -0.49415 -0.48208 -0.47121 -0.45570 -0.45050 -0.44548 -0.44088 -0.43768 -0.43071 -0.41846 -0.41244 -0.40567 -0.40354 -0.39795 -0.39548 -0.39261 -0.38855 -0.37755 -0.37098 -0.35831 -0.35654 -0.34432 -0.34258 -0.33878 -0.33587 -0.32937 -0.32013 -0.31799 -0.29445 -0.28526 -0.27796 -0.26326 -0.25987 -0.25677 -0.25577 -0.24453 -0.23727 -0.22878 -0.22305 -0.21531 -0.19911 -0.18498 -0.08431 -0.06579 -0.05839 -0.04563 -0.03265 -0.01805 0.02800 0.06214 0.06671 0.06879 0.07204 0.07865 0.08366 0.09307 0.09460 0.09591 0.10439 0.10577 0.11230 0.11644 0.12245 0.12969 0.13419 0.13947 0.13995 0.14261 0.14478 0.15168 0.15566 0.16035 0.16317 0.16835 0.17114 0.17836 0.18442 0.19357 0.19533 0.20017 0.20389 0.20842 0.21622 0.22290 0.23483 0.23721 0.24140 0.24721 0.25167 0.25563 0.26273 0.26720 0.26787 0.27350 0.27778 0.28304 0.28803 0.29216 0.29610 0.29945 0.30241 0.30653 0.31409 0.31907 0.32105 0.32721 0.32845 0.33364 0.33651 0.33874 0.35011 0.35900 0.36140 0.36726 0.37011 0.37818 0.38098 0.38390 0.39721 0.40305 0.40507 0.41017 0.41213 0.41427 0.41892 0.42340 0.43240 0.44108 0.45403 0.46393 0.46817 0.47587 0.49294 0.50472 0.51513 0.51680 0.52402 0.53961 0.54997 0.56149 0.57395 0.58476 0.59450 0.60159 0.62006 0.62386 0.64149 0.64903 0.65117 0.65443 0.66620 0.67898 0.68425 0.70506 0.70816 0.71530 0.72462 0.73968 0.75556 0.76726 0.78147 0.78781 0.79725 0.80904 0.82605 0.83627 0.85066 0.85492 0.86555 0.88150 0.88526 0.88919 0.91375 0.92030 0.92152 0.93998 0.94347 0.95664 0.97103 0.97802 0.98862 0.99944 1.01511 1.01877 1.02125 1.03447 1.04594 1.06242 1.06773 1.08968 1.09400 1.10309 1.11158 1.11826 1.13615 1.14356 1.15468 1.16754 1.18450 1.18823 1.20182 1.22015 1.25589 1.28844 1.31373 1.32521 1.35473 1.40997 1.41949 1.45548 1.46883 1.48505 1.51248 1.57626 1.65001 1.71365 5.90238 5.91660 5.92864 8.66161 22.28677 22.36123 22.44749 22.47775 22.48554 22.49209 22.49832 22.54871 22.55859 22.58635 22.60469 22.61446 22.63187 22.64296 22.70436 22.71810 22.76901 31.46992 31.49658 31.51868 31.55161 31.57645 41.46808 41.56116 217.53625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O N N N 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 H H H H -0.070307 -0.446702 -0.459363 -0.125822 -0.258264 -0.186748 -0.088823 -0.048664 0.193658 -0.017241 -0.367268 -0.463523 0.107017 0.448836 -0.211765 -0.330999 -0.302594 0.500237 -0.367003 -0.345170 -0.387044 -0.411005 -0.544736 -0.389873 -0.551312 0.230190 0.242498 0.259671 0.247760 0.278259 0.235335 0.222268 0.212808 0.189586 0.235468 0.299926 0.252773 0.234944 0.246220 0.220241 0.246734 0.273090 0.268574 0.348182 0.379952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N N N N C C C C C C C C C C C C C C C C C -0.070307 -0.098521 -0.079411 -0.125822 -0.258264 -0.186748 -0.088823 -0.048664 0.193658 -0.017241 0.105420 0.043908 0.107017 0.448836 0.066494 0.126603 0.099800 0.500237 -0.131535 -0.045244 -0.134271 -0.176061 -0.078275 -0.143139 -0.009648 0.00000 -1.41109656e+00 -1.28010529e+00 -7.30271928e-01 3.87568898e+02 5.61418774e+00 2.31237169e+02 2.19784817e+01 -7.19465991e+00 1.39292537e+02 -10.2716 -0.6238 -0.0017 -0.0013 -0.0010 3.0719 15.5243 23.1945 32.9837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3903 23.0293 32.9735 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