Gaussian 09 GINC-KIMIK2074 CBGUSER 000272034 EM64L-G09RevD.01 15-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 352.27929999999975 0 1 AuxInfo=1/0/N:26,24,25,19,18,22,23,17,16,12,20,21,15,13,11,10,9,8,14,7,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,19.3,20.2/rA:46SOOOONN2CCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s8;s4s9;s2s10;s5s11;s6;s1s6s7;s7s13;s13;s15;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s11;s12;s12;s3;s4;s16;s5;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25113.inp" -scrdir="/scratch/" chk=000272034.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 000272034 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 14 20 8 11 9 33 10 34 12 36 8 13 14 14 15 9 27 10 28 11 29 12 30 31 32 15 16 17 18 35 19 37 19 38 39 21 40 41 22 23 24 42 25 43 26 44 26 45 46 1.742 1.8213 1.4349 1.4531 1.4251 0.991 1.4299 0.982 1.4276 0.9807 1.4698 1.416 1.4273 1.335 1.4118 1.5571 1.1226 1.5493 1.1109 1.546 1.1116 1.5349 1.1171 1.1031 1.1121 1.441 1.4062 1.4083 1.3848 1.0912 1.3835 1.0888 1.4199 1.0906 1.0892 1.4907 1.1119 1.1103 1.4044 1.4053 1.3973 1.0893 1.3964 1.0916 1.3988 1.0899 1.3991 1.0898 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 14 8 9 10 12 8 8 13 14 2 2 2 6 6 9 3 3 3 8 8 10 4 4 4 9 9 11 2 2 2 10 10 12 5 5 5 11 11 31 6 6 15 1 1 6 7 7 13 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 21 21 40 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 11 33 34 36 13 14 14 15 6 9 27 9 27 27 8 10 28 10 28 28 9 11 29 11 29 29 10 12 30 12 30 30 11 31 32 31 32 32 15 16 16 6 7 7 13 17 17 18 35 35 19 37 37 19 38 38 18 39 39 21 40 41 40 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 101.6038 111.7665 110.4954 110.623 110.713 128.5005 125.6931 105.5931 105.8561 108.7042 107.8446 104.4356 112.2124 110.497 112.7427 109.5298 105.4372 110.0908 105.2794 113.47 112.6299 110.6101 104.9417 110.0162 105.8334 110.8666 114.3584 106.8251 104.7833 107.3633 114.8358 111.2531 111.2018 110.0719 110.1469 103.4402 113.2317 110.3866 109.1142 105.787 133.2289 120.9679 121.5213 125.4945 112.9734 109.7523 129.8116 120.436 117.2567 121.5302 121.2129 117.7732 119.7741 122.4522 122.0665 119.532 118.4012 121.499 119.9623 118.5383 109.0643 110.0173 106.371 112.5115 112.7933 105.8719 120.4815 120.0354 119.4829 120.1164 120.1379 119.7453 120.1257 119.997 119.8767 120.2485 119.7939 119.9558 120.2528 119.7714 119.9712 119.772 120.0927 120.1305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 20 20 14 14 14 11 11 11 8 8 8 33 33 33 34 34 34 36 36 36 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 2 2 2 6 6 6 27 27 27 3 3 3 8 8 8 28 28 28 4 4 4 9 9 9 29 29 29 2 2 2 10 10 10 30 30 30 6 6 16 16 6 6 15 15 7 7 13 13 13 13 35 35 15 15 37 37 16 16 38 38 1 1 40 40 41 41 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 14 14 20 20 20 8 8 8 11 11 11 9 9 9 10 10 10 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 7 21 40 41 6 9 27 10 12 30 8 10 28 9 11 29 11 31 32 2 9 27 2 9 27 15 16 15 16 1 7 1 7 1 6 13 17 3 10 28 3 10 28 3 10 28 4 11 29 4 11 29 4 11 29 2 12 30 2 12 30 2 12 30 5 31 32 5 31 32 5 31 32 7 17 7 17 18 35 18 35 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 22 23 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -109.7179 69.0051 71.0705 -52.7803 -167.0098 -110.9514 10.9382 131.0866 -16.2151 -138.4661 103.2131 74.9098 -172.2584 -50.5197 -74.8276 171.4655 47.9933 -60.709 64.8388 -178.6553 65.9922 -53.1978 -179.9572 -107.9216 132.8884 6.129 -176.5345 4.974 -1.6636 179.8449 -3.9932 177.136 -179.0513 2.078 179.6453 -1.5371 0.4006 -179.7479 111.8159 -1.1187 -124.7237 -128.4912 118.5742 -5.0309 -2.9503 -115.8848 120.5101 122.9057 -123.954 0.5809 -121.3118 -8.1715 116.3634 2.8258 115.9661 -119.499 131.6564 -112.641 14.7753 14.6318 130.3343 -102.2494 -107.6998 8.0028 135.4191 -151.2952 84.9318 -37.7303 91.8322 -31.9408 -154.6029 -35.6102 -159.3832 77.9548 0.8415 -179.0261 179.5597 -0.3079 178.593 -1.5936 0.2859 -179.9006 -179.7161 0.5475 0.1217 -179.6147 -0.0949 179.7126 -179.909 -0.1015 0.0695 -179.7177 179.7984 0.0112 -0.0858 179.7044 -179.8954 -0.1052 88.2241 -91.5909 -149.4139 30.771 -29.7255 150.4595 179.6995 -0.0474 -0.4845 179.7686 -179.7958 -0.0651 0.3873 -179.8819 0.2193 -179.2915 179.9672 0.4564 -0.0241 179.1998 -179.7552 -0.5313 0.1464 -179.0534 179.6564 0.4567 -0.244 178.9554 -179.4663 -0.2669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 17615 LenP2D= 54664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00296 0.00419 0.00444 0.00814 0.00981 0.01178 0.01204 0.01288 0.01449 0.01628 0.01758 0.01955 0.01986 0.02046 0.02066 0.02084 0.02092 0.02100 0.02106 0.02114 0.02118 0.02156 0.02164 0.02188 0.02192 0.02366 0.02503 0.03012 0.03419 0.03661 0.03875 0.04505 0.04936 0.05090 0.05395 0.05458 0.05653 0.05872 0.06117 0.06271 0.06363 0.06547 0.06718 0.07845 0.08712 0.09755 0.11216 0.11276 0.11537 0.13464 0.13867 0.14618 0.14974 0.15393 0.15859 0.15985 0.15994 0.15999 0.16000 0.16002 0.16005 0.16022 0.16099 0.16330 0.17637 0.18100 0.18311 0.20512 0.21078 0.21961 0.22016 0.22029 0.22491 0.22741 0.23514 0.24379 0.24518 0.24704 0.25086 0.25206 0.25885 0.26717 0.27920 0.28059 0.29186 0.29918 0.31402 0.32014 0.32126 0.32392 0.32430 0.32525 0.32606 0.32775 0.33376 0.33571 0.34658 0.34746 0.34764 0.34829 0.34845 0.34878 0.34905 0.34954 0.34966 0.35039 0.36395 0.37472 0.38135 0.38691 0.40811 0.41381 0.41407 0.41701 0.41887 0.42105 0.43147 0.43855 0.44178 0.45067 0.45143 0.45438 0.45928 0.46671 0.47089 0.47973 0.49517 0.51009 0.53489 0.56286 1.04391 RFO step: Lambda=-7.32027318D-08. 1 2 0.00067856 0.00000021 0.00000013 0.00000002 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 R48 R49 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 A81 A82 A83 A84 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.41718 3.66140 2.81691 2.81493 2.74801 1.87727 2.76387 1.87220 2.77332 1.88230 2.75252 2.66951 2.68210 2.52867 2.67160 2.95258 2.08834 2.89982 2.09443 2.90598 2.09976 2.89634 2.09781 2.09920 2.08197 2.71443 2.66686 2.67027 2.66601 2.06619 2.66298 2.06739 2.69390 2.07002 2.06960 2.84355 2.07923 2.08253 2.68405 2.68631 2.66822 2.07232 2.67295 2.07111 2.67632 2.06968 2.67736 2.07039 2.06965 1.69619 1.89777 1.94464 1.89743 1.89716 2.22691 2.20285 1.85303 1.83548 1.93454 1.85671 1.89537 2.00183 1.86497 1.90861 1.99044 1.88390 1.94384 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0.00007 0.00005 0.00003 0.00009 0.00011 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00054 0.00051 0.00035 0.00032 0.00070 0.00067 0.00002 0.00015 0.00005 0.00018 -0.00009 -0.00013 -0.00012 -0.00016 0.00006 0.00001 -0.00008 -0.00013 0.00009 -0.00004 0.00013 0.00000 -0.00009 0.00000 -0.00004 0.00005 0.00002 -0.00007 0.00014 0.00005 3.41703 3.66171 2.81693 2.81495 2.74796 1.87728 2.76389 1.87218 2.77326 1.88238 2.75249 2.66952 2.68205 2.52873 2.67155 2.95254 2.08835 2.89974 2.09444 2.90606 2.09975 2.89635 2.09783 2.09921 2.08199 2.71441 2.66685 2.67028 2.66601 2.06621 2.66298 2.06739 2.69391 2.07002 2.06961 2.84351 2.07921 2.08252 2.68404 2.68632 2.66822 2.07232 2.67292 2.07111 2.67633 2.06969 2.67736 2.07040 2.06966 1.69625 1.89772 1.94466 1.89749 1.89716 2.22681 2.20291 1.85306 1.83547 1.93454 1.85672 1.89541 2.00181 1.86496 1.90857 1.99033 1.88391 1.94391 1.77923 1.93413 1.92444 2.01678 1.90439 1.93126 1.80507 1.87652 1.92546 1.81174 1.93057 1.92641 1.98548 1.91044 1.89805 1.91197 1.94980 1.85342 1.91624 1.93290 1.89887 1.83674 2.32075 2.12552 2.14106 2.16910 1.97263 1.92617 2.25407 2.10276 2.04125 2.14271 2.09902 2.05737 2.09843 2.12731 2.12457 2.07750 2.08106 2.11463 2.08870 2.07979 1.95292 1.82091 1.79472 1.97828 1.97875 1.92338 2.11387 2.09531 2.07373 2.10710 2.08534 2.09069 2.10386 2.08252 2.09680 2.09688 2.09282 2.09347 2.09736 2.09007 2.09563 2.08737 2.09741 2.09837 -2.11092 0.99848 1.22502 -0.92037 -2.92871 -2.20530 -0.01837 2.03423 -0.39695 -2.53307 1.64871 1.32969 -2.99014 -0.87524 -1.11776 3.14124 1.01960 -0.70977 1.41748 -2.79788 1.11714 -0.98563 -3.10379 -2.05957 2.12085 0.00269 3.07804 -0.08414 -0.03406 3.08695 0.03415 -3.07854 -3.13642 0.03408 -3.13015 -0.01800 -0.00493 -3.12538 2.44939 0.42404 -1.62375 -1.68857 2.56926 0.52147 0.40555 -1.61980 2.61559 1.44183 -2.76163 -0.72439 -2.73990 -0.66018 1.37707 -0.68514 1.39459 -2.85136 2.81856 -1.36528 0.76180 0.66295 2.76229 -1.39381 -1.33947 0.75987 2.88695 -3.01889 1.11705 -0.98026 1.23329 -0.91396 -3.01126 -0.90064 -3.04789 1.13799 0.02510 -3.13551 -3.09877 0.02380 3.13958 -0.02388 -0.02539 3.09434 3.11186 -0.01670 -0.00674 -3.13529 0.01130 3.14109 -3.10901 0.02078 -0.00713 -3.13616 3.12120 -0.00784 0.00488 3.13398 -3.12488 0.00422 1.53804 -1.57805 -2.69183 0.47526 -0.48214 2.68495 -3.10944 0.02160 0.00697 3.13800 3.10482 -0.04199 -0.01186 3.12451 0.00321 3.13963 -3.12779 0.00863 0.00661 3.13152 -3.12972 -0.00481 -0.00858 -3.14095 3.13819 0.00582 0.00370 3.13606 -3.12116 0.01121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.004692 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.270697e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 14 20 8 11 9 33 10 34 12 36 8 13 14 14 15 9 27 10 28 11 29 12 30 31 32 15 16 17 18 35 19 37 19 38 39 21 40 41 22 23 24 42 25 43 26 44 26 45 46 1.8083 1.9375 1.4906 1.4896 1.4542 0.9934 1.4626 0.9907 1.4676 0.9961 1.4566 1.4126 1.4193 1.3381 1.4138 1.5624 1.1051 1.5345 1.1083 1.5378 1.1111 1.5327 1.1101 1.1109 1.1017 1.4364 1.4112 1.413 1.4108 1.0934 1.4092 1.094 1.4255 1.0954 1.0952 1.5047 1.1003 1.102 1.4203 1.4215 1.412 1.0966 1.4145 1.096 1.4162 1.0952 1.4168 1.0956 1.0952 -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 = 0.0001|-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 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 A81 A82 A83 A84 14 8 9 10 12 8 8 13 14 2 2 2 6 6 9 3 3 3 8 8 10 4 4 4 9 9 11 2 2 2 10 10 12 5 5 5 11 11 31 6 6 15 1 1 6 7 7 13 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 21 21 40 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 11 33 34 36 13 14 14 15 6 9 27 9 27 27 8 10 28 10 28 28 9 11 29 11 29 29 10 12 30 12 30 30 11 31 32 31 32 32 15 16 16 6 7 7 13 17 17 18 35 35 19 37 37 19 38 38 18 39 39 21 40 41 40 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 97.1843 108.7342 111.4196 108.7149 108.6995 127.5924 126.2141 106.171 105.165 110.8409 106.3816 108.5965 114.6965 106.8546 109.3551 114.0436 107.9396 111.374 101.9406 110.8176 110.2619 115.5513 109.1146 110.6546 103.4257 107.5114 110.3227 103.802 110.61 110.3746 113.7654 109.4637 108.7483 109.5471 111.7167 106.1875 109.7901 110.7499 108.8018 105.2383 132.9698 121.7819 122.6753 124.2775 113.0245 110.3603 129.1494 120.4795 116.9555 122.7699 120.2628 117.8791 120.2309 121.8856 121.7289 119.0316 119.2361 121.1592 119.6736 119.1634 111.9022 104.3378 102.836 113.341 113.3687 110.1942 121.116 120.052 118.8162 120.728 119.4816 119.7876 120.542 119.3207 120.1366 120.1422 119.9097 119.9474 120.1692 119.7529 120.071 119.5984 120.1724 120.2271 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 20 20 14 14 14 11 11 11 8 8 8 33 33 33 34 34 34 36 36 36 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 2 2 2 6 6 6 27 27 27 3 3 3 8 8 8 28 28 28 4 4 4 9 9 9 29 29 29 2 2 2 10 10 10 30 30 30 6 6 16 16 6 6 15 15 7 7 13 13 13 13 35 35 15 15 37 37 16 16 38 38 1 1 40 40 41 41 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 14 14 20 20 20 8 8 8 11 11 11 9 9 9 10 10 10 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 7 21 40 41 6 9 27 10 12 30 8 10 28 9 11 29 11 31 32 2 9 27 2 9 27 15 16 15 16 1 7 1 7 1 6 13 17 3 10 28 3 10 28 3 10 28 4 11 29 4 11 29 4 11 29 2 12 30 2 12 30 2 12 30 5 31 32 5 31 32 5 31 32 7 17 7 17 18 35 18 35 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 22 23 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -120.8961 57.2484 70.1683 -52.7549 -167.8216 -126.342 -1.0399 116.566 -22.7543 -145.1481 94.4556 76.1973 -171.3095 -50.1379 -64.0275 179.9926 58.4277 -40.7339 81.146 -160.3735 64.0002 -56.4791 -177.8438 -117.9667 121.554 0.1894 176.3827 -4.7951 -1.9651 176.8571 1.9251 -176.409 -179.6975 1.9684 -179.3449 -1.0419 -0.2814 -179.0653 140.3302 24.2847 -93.0443 -96.7578 147.1967 29.8677 23.2285 -92.817 149.8541 82.6062 -158.2323 -41.5057 -156.9834 -37.8219 78.9047 -39.255 79.9065 -163.3669 161.4955 -78.2245 43.6521 37.9883 158.2683 -79.855 -76.7385 43.5415 165.4182 -172.9368 64.0353 -56.1376 70.6979 -52.33 -172.5029 -51.5741 -174.6021 65.2251 1.4465 -179.6478 -177.5398 1.3659 179.8794 -1.3719 -1.4574 177.2913 178.291 -0.9631 -0.3861 -179.6401 0.6486 179.9714 -178.1332 1.1895 -0.4103 -179.6897 178.8307 -0.4487 0.2811 179.5641 -179.0403 0.2427 88.0925 -90.4448 -154.2503 27.2123 -27.6647 153.7979 -178.1585 1.2287 0.3966 179.7838 177.8981 -2.3986 -0.6728 179.0305 0.1806 179.8871 -179.2047 0.5017 0.3736 179.4251 -179.3272 -0.2758 -0.4865 -179.9632 179.8071 0.3305 0.211 179.6874 -178.8374 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.27929999999975 AuxInfo=1/0/N:26,24,25,19,18,22,23,17,16,12,20,21,15,13,11,10,9,8,14,7,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,19.3,20.2/rA:46SOOOONN2CCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s8;s4s9;s2s10;s5s11;s6;s1s6s7;s7s13;s13;s15;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s11;s12;s12;s3;s4;s16;s5;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.055102 0.000000 4.746181 3.339186 0.000000 6.621041 3.442492 3.404435 0.000000 7.614545 3.579835 5.372048 3.660012 0.000000 2.769744 2.360539 3.554517 4.128757 5.704995 0.000000 2.741816 4.436316 5.615949 6.193756 7.748213 2.303661 0.000000 3.210174 1.434933 2.437053 3.493284 4.756680 1.469832 3.706724 0.000000 4.455684 2.419302 1.425117 2.450384 4.696042 2.513059 4.715522 1.557116 0.000000 5.663442 2.408704 2.367829 1.429878 3.322300 3.519415 5.786408 2.469073 1.549274 0.000000 5.420045 1.453051 3.450503 2.361044 2.428528 3.328871 5.490966 2.390973 2.469270 1.545980 0.000000 6.306355 2.367562 4.293444 3.446826 1.427561 4.644707 6.750748 3.548015 3.698513 2.595996 1.534872 0.000000 3.937862 3.123192 4.442586 4.000651 5.901418 1.416043 2.333353 2.599413 3.167934 3.882419 3.674474 5.120936 0.000000 1.742007 3.434123 4.513870 5.549062 6.934642 1.427275 1.335035 2.577884 3.749055 4.887210 4.624391 5.800125 2.264695 0.000000 3.895277 4.297609 5.598469 5.411334 7.211799 2.278548 1.411795 3.720905 4.454017 5.306822 5.035692 6.416101 1.440954 2.192127 0.000000 5.289010 3.517722 4.757892 3.244969 5.438936 2.590391 3.660826 3.297900 3.363938 3.612963 3.498144 4.970434 1.406177 3.659214 2.477684 0.000000 5.231063 5.457340 6.772940 6.085527 7.991221 3.617914 2.553902 5.005655 5.560689 6.261076 5.992002 7.384590 2.472973 3.573650 1.408290 2.877939 0.000000 6.286115 4.827125 6.062771 4.256902 6.422611 3.765752 4.175395 4.654192 4.695442 4.881347 4.743596 6.146921 2.382957 4.564557 2.781834 1.384767 2.446012 0.000000 6.265993 5.649978 6.947156 5.587353 7.627731 4.166690 3.751379 5.356691 5.635103 6.062755 5.848511 7.247665 2.782982 4.535137 2.390226 2.453857 1.383514 1.419891 0.000000 1.821348 5.455595 5.123189 7.391788 8.987042 3.778446 3.359998 4.289982 5.098769 6.543466 6.669815 7.684274 4.766303 2.761933 4.533658 6.081334 5.722409 6.962544 6.814700 0.000000 2.704276 5.322736 4.120789 6.666065 8.657637 3.734430 3.973192 3.969472 4.334626 5.860801 6.319506 7.386808 4.722784 3.225743 4.811465 5.849749 6.000000 6.813941 6.881947 1.490692 0.000000 3.482513 5.676197 3.901943 6.955769 8.776854 4.590654 5.239625 4.385214 4.558547 6.002023 6.592001 7.464537 5.724987 4.301708 6.034190 6.750331 7.276094 7.836956 8.069426 2.513656 1.404408 0.000000 3.512580 5.393705 3.996138 6.065000 8.563712 3.537522 3.794596 3.973324 3.995768 5.534698 6.171841 7.426393 4.175247 3.311222 4.283156 5.120754 5.303075 5.954401 6.036452 2.508801 1.405287 2.426903 0.000000 4.679841 6.077612 3.548210 6.697261 8.813898 5.174814 6.135924 4.773940 4.478816 5.842935 6.727023 7.590329 6.195240 5.207121 6.694524 6.997523 7.870085 8.090876 8.480667 3.795551 2.427805 1.397336 2.797220 0.000000 4.700847 5.813321 3.649666 5.767704 8.600235 4.269175 4.961566 4.397664 3.904348 5.361253 6.314966 7.550885 4.802413 4.424937 5.175407 5.445592 6.096873 6.288982 6.580732 3.791742 2.427910 2.797410 1.396445 2.420233 0.000000 5.189065 6.145523 3.413795 6.109492 8.728906 5.039528 6.023534 4.783393 4.161534 5.525252 6.595838 7.635561 5.794185 5.262795 6.329045 6.407593 7.356160 7.388053 7.815175 4.297331 2.806651 2.424524 2.424085 1.398770 1.399094 0.000000 2.654552 2.030338 2.487372 4.429516 5.331872 2.139166 4.004455 1.122554 2.244153 3.226952 3.163826 3.982295 3.492289 2.700370 4.377332 4.368047 5.747499 5.695801 6.274544 3.757343 3.499355 3.694458 3.885617 4.236576 4.401945 4.565642 0.000000 4.736518 3.231043 2.086306 2.500385 5.432407 2.580032 4.492376 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3.492017 1.093381 3.989439 2.177290 3.464565 6.748279 6.478187 7.245714 5.811951 7.405203 6.002982 6.824275 4.244232 2.418010 4.537090 2.174533 5.082903 4.428814 4.661158 4.559925 0.000000 7.876475 3.934415 4.955673 2.159685 0.996071 5.902876 8.176057 4.725901 4.105959 2.635408 2.489951 2.020710 6.220904 7.230502 7.653093 5.706521 8.522339 6.822178 8.141795 9.101214 8.611027 8.639804 8.425173 8.485778 8.260436 8.289542 5.266667 4.394183 2.918776 2.640639 2.546860 2.876680 5.862856 2.933598 4.677883 0.000000 5.644647 6.481241 7.223390 8.480526 9.608423 4.441735 2.860479 5.868599 6.512985 7.725118 7.370378 8.695676 3.466328 4.097889 2.179506 3.990511 1.094014 3.469988 2.193484 5.738342 6.094907 7.473137 5.336691 8.109917 6.194807 7.554831 6.440863 5.961918 8.471156 7.021016 9.233225 8.646245 6.730430 8.875089 5.083206 9.595891 0.000000 7.407065 5.382421 6.560307 6.054044 6.877454 4.723472 5.299362 5.401808 5.382961 5.935123 5.379432 6.553883 3.402433 5.634400 3.902852 2.165685 3.450697 1.095408 2.181160 8.061209 7.858666 8.855409 6.909285 9.003964 7.092758 8.184501 6.461875 4.481959 6.998745 4.474489 7.472389 6.532027 6.524141 6.644936 2.493528 6.816538 4.364371 0.000000 7.365608 6.726673 7.689723 8.042442 9.031115 5.274426 4.703437 6.435434 6.725878 7.657966 7.175324 8.444809 3.895474 5.590309 3.415525 3.456284 2.171016 2.180187 1.095188 7.686073 7.723594 8.964626 6.733025 9.312352 7.185420 8.506441 7.314502 5.895997 8.619437 6.478094 9.229942 8.358381 7.370339 8.527895 4.350173 9.000971 2.529366 2.494245 0.000000 2.453669 6.216754 5.542708 8.270515 9.805293 4.090512 2.764925 4.981255 5.739450 7.126486 7.391455 8.614165 4.717852 2.823998 4.030662 6.078091 4.983652 6.715484 6.259200 1.100281 2.187879 3.444699 2.712884 4.626506 4.112163 4.897669 4.635472 5.919854 7.259067 7.751297 8.556982 8.897476 4.860828 8.323420 6.797277 9.659682 4.956457 7.790432 7.094031 0.000000 2.432534 6.530469 5.567100 8.493668 9.964167 4.868666 4.193592 5.313381 6.050979 7.274696 7.689428 8.734357 5.857116 3.734022 5.483064 7.221079 6.607765 8.079908 7.820354 1.102028 2.189571 2.735544 3.437065 4.130487 4.627172 4.907878 4.616166 6.516167 7.129441 8.273324 8.447408 9.097049 4.999538 8.455076 7.754378 9.809432 6.687731 9.134344 8.729773 1.806165 0.000000 3.692213 6.580411 4.426408 7.522604 9.364253 5.406341 5.661670 5.269825 5.441550 6.499287 7.363591 8.340034 6.538981 4.840108 6.634125 7.690626 7.853384 8.739964 8.813231 2.758000 2.180146 1.096623 3.440599 2.175927 3.921677 3.443050 4.471599 6.060576 6.136276 8.068172 7.911392 8.972671 3.925418 7.227007 7.944206 9.015676 8.181529 9.672882 9.787550 3.772689 2.529367 0.000000 3.719254 5.836014 4.403039 6.952436 8.996226 3.556425 2.843852 4.456255 4.607519 6.139757 6.630465 8.072801 3.739455 3.016799 3.290425 4.786747 4.051907 5.303889 4.995393 2.734284 2.178949 3.438666 1.095985 3.923096 2.181401 3.447533 4.547646 4.400533 6.536553 6.749581 8.226697 8.512079 3.533994 6.905557 5.482321 8.666309 4.284371 6.265042 5.802677 2.488304 3.748383 4.345013 0.000000 5.632292 7.313783 4.072530 6.975416 9.346861 6.356739 7.034848 5.980022 5.457506 6.388362 7.640139 8.654421 7.292894 6.244207 7.634986 8.131871 8.734313 9.151087 9.421695 4.721917 3.451523 2.176089 3.922393 1.095229 3.441908 2.180352 5.442625 5.925503 6.056200 8.246588 8.288479 9.503002 3.561311 6.381710 8.204517 8.759773 9.193194 9.915127 10.347353 5.578864 4.833832 2.502883 5.018310 0.000000 5.648451 6.640365 4.033777 6.339919 8.963461 4.871560 5.047909 5.265967 4.611682 6.007615 6.922364 8.383932 4.929440 4.961028 5.003108 5.453588 5.563096 5.943824 5.993852 4.710815 3.452235 3.920602 2.176958 3.442938 1.095603 2.182483 5.496725 4.195394 6.448641 6.946707 8.577925 9.056646 3.111226 5.998848 5.837747 8.384471 5.989776 6.618689 6.694359 4.807947 5.574086 5.017216 2.508428 4.349756 0.000000 6.396289 7.333748 3.850756 6.344275 9.134320 6.134822 6.801981 5.972510 5.050300 6.129769 7.420220 8.664063 6.628100 6.293965 6.988062 7.166432 7.808227 7.947347 8.239945 5.448355 3.944084 3.443710 3.447075 2.182756 2.183835 1.095213 5.888871 5.043758 6.203092 7.708316 8.602284 9.532617 3.123224 5.691596 7.258697 8.425153 8.310900 8.564229 9.032602 5.973948 5.985030 4.347469 4.353483 2.513458 2.517157 0.000000 0.2261215 0.1595776 0.1230446 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= 298 298 298 299 299 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 17452 LenP2D= 53810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.31D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 295 295 295 295 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1542.45501575145 -1542.43574530922 0.019270442231 -1542.78599232044 -0.350247011215 -1542.80169081689 -0.015698496449 -1542.88195295420 -0.080262137310 -1542.88679445027 -0.004841496071 -1542.88734366779 -0.000549217526 -1542.88745761529 -0.000113947497 -1542.88747018469 -0.000012569400 -1542.88736081818 0.000109366514 -1542.88736778120 -0.000006963028 -1542.88736574119 0.000002040011 -1542.88736831177 -0.000002570576 -1542.88736835067 -0.000000038899 -1542.88736835370 -0.000000003035 -1542.88736835385 -0.000000000146 -1542.88736835394 -0.000000000095 -1542.88736835394 0.000000000000 -1542.88736835 18 1.537530920887e+03 -8.835303594274e+03 3.146104066801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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. 1.33393123e+00 -1.28406602e+00 2.01169591e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014128382 -0.012864406 -0.043194771 -0.001828949 -0.002716469 -0.015470183 0.015546234 -0.022196242 0.004794246 -0.017428907 0.009332678 0.022252480 -0.028600244 -0.000389259 0.005139901 0.010685703 0.008458182 -0.004858476 0.001164289 0.007763422 -0.000982294 0.006251218 0.010747851 -0.001940923 -0.001693479 -0.005635038 -0.008681982 -0.000193997 0.009565982 -0.004356356 -0.002893868 -0.005903547 -0.009651045 -0.002277805 0.007147784 -0.010139343 0.006824884 -0.000140128 -0.004406326 -0.015501833 0.008216205 0.022397912 0.002716153 -0.013912189 -0.003411845 -0.001552701 -0.020132898 -0.005852132 0.012753321 -0.000010567 -0.012481268 -0.004957562 0.013669905 0.008279423 -0.010892731 0.005204818 0.011731608 0.030968581 0.010778722 0.004586974 0.009226049 0.003292421 -0.002033043 0.001696108 -0.003169140 -0.004834310 -0.001682186 0.008832370 0.000182494 0.001905981 -0.013197367 -0.002584390 -0.002908463 0.005502897 0.011140724 -0.000947988 -0.006436799 0.011368115 0.002797121 0.011582011 0.012076245 -0.004918467 0.003358004 -0.004088226 0.005041758 0.002003033 -0.006955636 -0.002051295 -0.010296561 0.002847133 0.008493908 -0.002146503 -0.001165853 0.006938324 -0.000720780 0.006000016 0.002528874 -0.002122500 0.000204524 0.002282294 -0.001624071 0.006136190 -0.001252860 0.000594479 0.003328336 -0.000643202 -0.001304640 0.008022479 0.001727096 0.003110993 -0.000915357 -0.002584421 -0.000536571 0.002442521 -0.000626214 0.003996923 0.001543838 -0.005692043 -0.004133793 -0.000339194 -0.005584085 -0.000998799 0.001862121 0.000870716 -0.001247320 -0.004449976 0.000356610 0.003142111 -0.000844735 0.000771058 -0.003796720 -0.000018294 -0.000642078 0.001800682 0.003591530 -0.000062521 -0.002469165 0.003727151 0.043194771 0.009012491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1542.91548545697 -1542.91549222595 -0.000006768981 -1542.91549209039 0.000000135565 -1542.91549229272 -0.000000202333 -1542.91549229920 -0.000000006482 -1542.91549230199 -0.000000002783 -1542.91549230208 -0.000000000092 -1542.91549230210 -0.000000000021 -1542.91549230 8 1.536408303989e+03 -8.730814448575e+03 3.094252132545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S 0.74107 1.22730 0.97857 1.00661 1.08754 0.83711 1.79020 1.80482 1.79959 0.21218 0.20972 0.21091 0.59393 0.78406 0.71150 0.36637 0.71620 0.65626 1.13245 0.85923 0.94997 0.93199 0.94398 1.29368 1.15142 0.18170 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0.51362 0.26259 0.51337 0.29909 0.51432 0.25052 0.47537 0.14743 0.48082 0.15192 0.51580 0.24945 0.47625 0.15691 0.51266 0.23361 0.51526 0.25682 0.51535 0.25430 0.50510 0.18170 0.50897 0.22035 0.51488 0.24606 0.51256 0.21951 0.51487 0.25086 0.51457 0.24287 0.51459 0.24588 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 46 S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.266062 -0.248063 -0.449979 -0.457287 -0.447238 -0.175272 -0.015535 -0.119938 -0.183982 -0.147783 -0.048321 -0.348392 0.321851 -0.264592 -0.022647 -0.309056 -0.333751 -0.254107 -0.228019 -0.854610 0.513200 -0.375405 -0.358570 -0.215053 -0.259774 -0.258423 0.250320 0.268601 0.243982 0.223791 0.187545 0.235163 0.377199 0.367259 0.234746 0.366838 0.253731 0.227921 0.230352 0.313191 0.270676 0.239067 0.267931 0.234276 0.242557 0.239535 0.00000 1.75417030e+00 -7.15256811e-01 1.36898780e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4587 -1.8180 3.4796 5.9407 -177.3219 -151.2786 -157.1631 -13.3359 -3.4102 4.9366 -15.4007 10.6426 4.7581 -13.3359 -3.4102 4.9366 159.7999 28.9074 73.9869 18.5104 51.4681 -7.3539 6.2759 -22.2199 56.9442 -2.1075 -7702.0042 -3962.2866 -1888.6083 -596.1107 150.5494 -168.7198 133.0746 229.4960 62.0914 -1863.9768 -1287.1181 -972.7561 70.2966 25.1644 -69.5412 0 -1542.9154923 7.641E-9 2.021E-5 -11.4500108,7.9124961,3.5375147,-9.914922,-2.5354313,3.6702151 C01 [X(C19H20N2O4S1)] 1.7541703 -0.7152568 1.3689878 @ -0.000061607 0.000029476 0.000031184 0.000022308 0.000005972 -0.000005453 -0.000033640 0.000018145 -0.000023808 0.000009848 -0.000010989 -0.000002835 -0.000013618 -0.000001308 -0.000061497 -0.000035479 0.000031477 -0.000014208 -0.000019253 0.000054941 0.000046351 -0.000004501 0.000006637 0.000012988 -0.000023461 -0.000025319 0.000006052 0.000039105 -0.000009721 0.000028650 -0.000010766 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-0.000003086 -0.000001989 0.000000366 0.000000508 -0.000002201 0.000000400 0.000000331 -0.000012302 -0.000006156 0.000002544 -0.000013671 -0.000007731 -0.000001426 0.000007776 0.000002381 -0.000000383 0.000004690 -0.000001198 -0.000003237 -0.000000605 -0.000001597 0.000001126 -0.000000222 0.000001041 0.000000895 0.000002021 -0.000002015 0.000000406 352.27929999999975 AuxInfo=1/0/N:26,24,25,19,18,22,23,17,16,12,20,21,15,13,11,10,9,8,14,7,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,19.3,20.2/rA:46SOOOONN2CCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s8;s4s9;s2s10;s5s11;s6;s1s6s7;s7s13;s13;s15;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s11;s12;s12;s3;s4;s16;s5;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000272034 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.27929999999975 0 1 AuxInfo=1/0/N:26,24,25,19,18,22,23,17,16,12,20,21,15,13,11,10,9,8,14,7,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,19.3,20.2/rA:46SOOOONN2CCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s8;s4s9;s2s10;s5s11;s6;s1s6s7;s7s13;s13;s15;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s11;s12;s12;s3;s4;s16;s5;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4524.inp" -scrdir="/scratch/" chk=000272034-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 000272034 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000280 0.000056 0.078020 0.025537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620760e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2557.2385271597 308 716 308 98 98 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 46 46 46 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 0 352.27929999999975 AuxInfo=1/0/N:26,24,25,19,18,22,23,17,16,12,20,21,15,13,11,10,9,8,14,7,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,19.3,20.2/rA:46SOOOONN2CCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s8;s4s9;s2s10;s5s11;s6;s1s6s7;s7s13;s13;s15;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s11;s12;s12;s3;s4;s16;s5;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273742 0.000000 4.476606 3.655822 0.000000 6.861293 3.663412 3.164569 0.000000 7.888466 3.765159 5.501649 2.984392 0.000000 2.838233 2.426637 3.400787 4.838709 5.956411 0.000000 2.790348 4.579272 5.193120 7.044905 8.190678 2.300136 0.000000 3.274851 1.490645 2.531262 3.739537 4.825000 1.456574 3.693861 0.000000 4.432091 2.444786 1.454182 2.535733 4.518546 2.542546 4.673749 1.562438 0.000000 5.509123 2.382564 2.417446 1.462576 3.097464 3.679364 5.953418 2.405842 1.534520 0.000000 5.582252 1.489595 3.669883 2.444765 2.451133 3.507934 5.762186 2.422238 2.411494 1.537778 0.000000 6.575586 2.485015 4.852208 3.166396 1.467578 4.842480 7.042599 3.696492 3.793931 2.571673 1.532678 0.000000 4.008283 3.153014 4.241400 5.159331 6.272676 1.412645 2.339881 2.574420 3.215705 4.289033 3.945275 5.341198 0.000000 1.808293 3.568108 4.179114 6.142849 7.253447 1.419306 1.338115 2.564917 3.703756 4.923143 4.816990 6.043065 2.264242 0.000000 3.950360 4.384745 5.223547 6.541922 7.681790 2.263957 1.413751 3.690693 4.439917 5.645283 5.337968 6.690309 1.436412 2.186095 0.000000 5.361070 3.439300 4.701667 4.768146 5.773520 2.589378 3.675638 3.266674 3.480084 4.236869 3.749511 5.110973 1.411243 3.661636 2.488012 0.000000 5.284486 5.535180 6.384837 7.433761 8.546371 3.610134 2.553011 4.980589 5.563643 6.715313 6.337771 7.678451 2.473672 3.571124 1.413048 2.896635 0.000000 6.378399 4.798717 5.943944 5.921511 6.876405 3.785690 4.204796 4.647832 4.808959 5.567616 5.056592 6.339532 2.405609 4.587712 2.807706 1.410794 2.469177 0.000000 6.350686 5.685505 6.673739 7.147784 8.176854 4.180774 3.777876 5.347385 5.694319 6.662271 6.200974 7.509410 2.800609 4.556611 2.417593 2.477471 1.409187 1.425548 0.000000 1.937532 5.800537 4.851203 7.716368 9.277319 3.926293 3.237561 4.514694 5.218102 6.537559 6.930612 8.087150 4.828490 2.810745 4.456533 6.179659 5.590577 7.011223 6.766499 0.000000 2.862408 5.800105 3.924892 6.977317 8.942287 3.982465 3.818175 4.352970 4.593425 5.978407 6.668130 7.914103 4.831518 3.300600 4.705019 6.019176 5.808975 6.887450 6.800333 1.504745 0.000000 3.651729 6.262152 3.820241 6.982537 9.047134 4.873217 5.130575 4.846827 4.849653 6.053159 6.970846 8.091673 5.868908 4.404237 5.964333 6.960335 7.118031 7.945870 8.016373 2.547656 1.420336 0.000000 3.663319 5.821754 3.795177 6.630816 8.823408 3.787662 3.578360 4.353034 4.325207 5.827216 6.532653 7.926879 4.263207 3.360329 4.104651 5.287378 5.014956 5.990328 5.875654 2.535236 1.421534 2.446321 0.000000 4.850452 6.701968 3.587481 6.650457 9.032753 5.480156 6.012807 5.288228 4.856304 5.982146 7.132963 8.271665 6.348796 5.306950 6.604689 7.235965 7.675150 8.201638 8.397247 3.844633 2.461794 1.411963 2.827169 0.000000 4.858178 6.287071 3.553946 6.272896 8.802230 4.537289 4.755571 4.834291 4.325701 5.746728 6.699101 8.104611 4.897688 4.475851 4.986052 5.639241 5.775167 6.320076 6.381114 3.837474 2.462727 2.825084 1.414462 2.448510 0.000000 5.357349 6.712073 3.443558 6.281038 8.906412 5.334449 5.859939 5.281395 4.598675 5.824698 6.998285 8.274593 5.922831 5.339443 6.187724 6.634653 7.090528 7.460211 7.664689 4.353173 2.848873 2.451056 2.454030 1.416248 1.416796 0.000000 2.647772 2.119888 2.581129 4.337552 5.352196 2.067915 3.923052 1.105100 2.192478 2.922370 3.130168 4.134143 3.420609 2.616987 4.287879 4.306099 5.665284 5.654132 6.219422 3.982801 3.919556 4.237443 4.273575 4.832597 4.859997 5.116959 0.000000 4.965712 2.987436 2.125514 2.682503 4.849545 2.650565 4.576808 2.213696 1.108322 2.181995 2.819686 4.308928 2.812344 3.882210 4.050356 2.777132 4.973265 3.978279 4.921516 5.572209 4.884097 5.317888 4.290975 5.228524 4.171992 4.675930 3.069663 0.000000 5.472154 2.771440 2.491693 2.126089 3.334677 4.188684 6.421168 2.764332 2.148369 1.111145 2.187759 2.718971 5.053025 5.252611 6.330108 5.200880 7.508557 6.570031 7.591725 6.533012 5.994273 5.853065 6.081766 5.801384 6.026064 5.885092 2.858377 3.064281 0.000000 6.162551 2.145388 4.190386 2.570617 2.622485 3.710674 5.837329 2.974788 2.810436 2.175952 1.110115 2.162219 3.733156 5.102368 5.152339 3.153955 5.947388 4.316402 5.583082 7.420053 7.126074 7.560662 6.783625 7.665030 6.893092 7.340058 3.896670 2.775982 3.090754 0.000000 6.385132 2.771374 4.787909 3.544799 2.143413 5.106266 7.292664 3.815569 3.986764 2.769222 2.176234 1.110850 5.854587 6.163501 7.145259 5.849157 8.257712 7.155209 8.244156 7.918201 7.768736 7.794267 7.965476 8.007895 8.169198 8.189453 3.952123 4.731067 2.452977 3.085169 0.000000 6.807626 2.719220 5.710855 4.151609 2.066180 5.084296 7.125932 4.146679 4.543343 3.518916 2.181609 1.101730 5.473661 6.217273 6.744466 5.213837 7.658195 6.341871 7.466574 8.454532 8.451849 8.752154 8.478647 9.058442 8.788823 9.073407 4.608087 4.975284 3.727494 2.540934 1.799080 0.000000 4.212825 4.214414 0.993408 3.989947 6.398141 3.338410 4.755143 2.877764 2.038781 3.301244 4.422070 5.707573 4.100565 3.881287 4.861379 4.704612 5.980650 5.829626 6.380949 4.228271 3.139539 3.142657 2.859865 2.884549 2.566047 2.579740 2.903210 2.372625 3.466171 4.830426 5.687311 6.497346 0.000000 7.065382 4.366258 2.918834 0.990723 3.830776 5.254453 7.379489 4.164321 2.761212 2.012590 3.306844 4.026394 5.644084 6.464116 6.955016 5.354906 7.864044 6.480785 7.638063 7.712953 6.814339 6.665318 6.460427 6.155409 5.925634 5.758062 4.626031 2.928074 2.378909 3.508557 4.228913 5.058028 3.708629 0.000000 5.802228 3.026815 4.446694 3.875176 4.766852 2.968223 4.542610 3.140936 3.096519 3.501329 2.938747 4.256473 2.203966 4.263940 3.492017 1.093381 3.989439 2.177291 3.464566 6.748279 6.478188 7.245713 5.811952 7.405204 6.002982 6.824276 4.244232 2.418009 4.537090 2.174533 5.082903 4.428814 4.661157 4.559924 0.000000 7.876474 3.934415 4.955673 2.159686 0.996071 5.902876 8.176057 4.725900 4.105959 2.635407 2.489951 2.020711 6.220904 7.230501 7.653092 5.706521 8.522339 6.822178 8.141795 9.101213 8.611027 8.639803 8.425173 8.485778 8.260436 8.289542 5.266667 4.394183 2.918776 2.640639 2.546860 2.876680 5.862855 2.933597 4.677883 0.000000 5.644648 6.481241 7.223390 8.480526 9.608423 4.441735 2.860479 5.868600 6.512985 7.725118 7.370378 8.695676 3.466328 4.097889 2.179506 3.990511 1.094014 3.469988 2.193484 5.738342 6.094907 7.473137 5.336691 8.109918 6.194808 7.554832 6.440863 5.961918 8.471156 7.021015 9.233225 8.646245 6.730430 8.875089 5.083206 9.595890 0.000000 7.407065 5.382421 6.560307 6.054044 6.877453 4.723471 5.299362 5.401808 5.382961 5.935123 5.379432 6.553884 3.402433 5.634400 3.902852 2.165686 3.450698 1.095408 2.181161 8.061209 7.858666 8.855409 6.909286 9.003964 7.092758 8.184501 6.461875 4.481959 6.998744 4.474489 7.472389 6.532027 6.524140 6.644935 2.493528 6.816537 4.364371 0.000000 7.365609 6.726674 7.689723 8.042442 9.031115 5.274426 4.703437 6.435435 6.725879 7.657967 7.175324 8.444810 3.895475 5.590310 3.415526 3.456284 2.171017 2.180187 1.095188 7.686073 7.723595 8.964626 6.733026 9.312353 7.185421 8.506442 7.314502 5.895997 8.619437 6.478094 9.229943 8.358382 7.370339 8.527895 4.350174 9.000971 2.529366 2.494246 0.000000 2.453669 6.216753 5.542707 8.270515 9.805292 4.090512 2.764924 4.981255 5.739450 7.126486 7.391455 8.614165 4.717851 2.823998 4.030662 6.078091 4.983652 6.715484 6.259200 1.100281 2.187879 3.444698 2.712884 4.626507 4.112164 4.897669 4.635472 5.919853 7.259066 7.751297 8.556982 8.897476 4.860827 8.323420 6.797276 9.659682 4.956458 7.790432 7.094032 0.000000 2.432535 6.530469 5.567100 8.493668 9.964167 4.868667 4.193592 5.313382 6.050979 7.274696 7.689428 8.734357 5.857116 3.734023 5.483065 7.221079 6.607765 8.079909 7.820355 1.102029 2.189570 2.735544 3.437065 4.130488 4.627173 4.907877 4.616167 6.516167 7.129441 8.273324 8.447408 9.097049 4.999538 8.455076 7.754379 9.809432 6.687731 9.134344 8.729774 1.806165 0.000000 3.692213 6.580411 4.426408 7.522604 9.364252 5.406341 5.661670 5.269825 5.441549 6.499286 7.363591 8.340033 6.538980 4.840108 6.634125 7.690625 7.853383 8.739964 8.813231 2.758000 2.180146 1.096623 3.440598 2.175927 3.921677 3.443050 4.471599 6.060576 6.136275 8.068172 7.911392 8.972671 3.925418 7.227007 7.944206 9.015676 8.181529 9.672882 9.787551 3.772689 2.529367 0.000000 3.719254 5.836014 4.403039 6.952435 8.996225 3.556425 2.843851 4.456255 4.607518 6.139757 6.630464 8.072801 3.739454 3.016799 3.290425 4.786746 4.051906 5.303889 4.995393 2.734284 2.178949 3.438666 1.095985 3.923097 2.181402 3.447534 4.547646 4.400533 6.536553 6.749581 8.226697 8.512079 3.533994 6.905557 5.482321 8.666309 4.284371 6.265042 5.802677 2.488304 3.748383 4.345013 0.000000 5.632293 7.313783 4.072530 6.975415 9.346861 6.356740 7.034848 5.980023 5.457506 6.388362 7.640138 8.654421 7.292894 6.244207 7.634986 8.131871 8.734312 9.151087 9.421695 4.721918 3.451523 2.176089 3.922393 1.095228 3.441908 2.180351 5.442625 5.925503 6.056200 8.246588 8.288480 9.503002 3.561312 6.381710 8.204517 8.759773 9.193194 9.915127 10.347353 5.578864 4.833832 2.502883 5.018310 0.000000 5.648451 6.640365 4.033776 6.339919 8.963461 4.871560 5.047909 5.265967 4.611681 6.007615 6.922363 8.383932 4.929440 4.961028 5.003108 5.453588 5.563095 5.943824 5.993852 4.710815 3.452236 3.920602 2.176959 3.442938 1.095602 2.182484 5.496725 4.195394 6.448641 6.946706 8.577925 9.056646 3.111226 5.998848 5.837747 8.384471 5.989776 6.618688 6.694359 4.807947 5.574086 5.017216 2.508428 4.349755 0.000000 6.396289 7.333749 3.850756 6.344274 9.134320 6.134822 6.801980 5.972510 5.050300 6.129769 7.420220 8.664063 6.628099 6.293965 6.988062 7.166432 7.808226 7.947347 8.239945 5.448356 3.944084 3.443710 3.447074 2.182756 2.183834 1.095213 5.888871 5.043758 6.203092 7.708316 8.602284 9.532617 3.123224 5.691597 7.258697 8.425153 8.310900 8.564229 9.032602 5.973947 5.985029 4.347469 4.353483 2.513458 2.517156 0.000000 C19H20N2O4S 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 0 352.27929999999975 AuxInfo=1/0/N:26,24,25,19,18,22,23,17,16,12,20,21,15,13,11,10,9,8,14,7,6,5,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,19.3,20.2/rA:46SOOOONN2CCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s6;s3s8;s4s9;s2s10;s5s11;s6;s1s6s7;s7s13;s13;s15;s16;s17s18;s1;s20;s21;s21;s22;s23;s24s25;s8;s9;s10;s11;s12;s12;s3;s4;s16;s5;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2261215 0.1595776 0.1230446 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= 20100 NPrTT= 102080 LenC2= 17452 LenP2D= 53810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.31D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 295 295 295 295 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1542.50372842034 -1542.41634172213 0.087386698215 -1542.81631212676 -0.399970404633 -1542.84676283319 -0.030450706427 -1542.90947400425 -0.062711171069 -1542.91463118680 -0.005157182544 -1542.91518568935 -0.000554502550 -1542.91525879983 -0.000073110477 -1542.91527665858 -0.000017858751 -1542.91543253973 -0.000155881150 -1542.91543968661 -0.000007146882 -1542.91543730496 0.000002381646 -1542.91544042760 -0.000003122636 -1542.91544050240 -0.000000074800 -1542.91544050551 -0.000000003116 -1542.91544050565 -0.000000000139 -1542.91544050582 -0.000000000165 -1542.91544050575 0.000000000067 -1542.91544051 18 1.536408525376e+03 -8.730814500524e+03 3.094252007482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.20D+02 9.49D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.17D+02 2.00D+00. 138 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 4.52D-01 6.23D-02. 138 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.86D-04 1.20D-03. 107 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 7.12D-08 2.43D-05. 12 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 7.18D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.63D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 674 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.651 14.741 274.011 -25.519 -21.843 215.846 418.835 10.979 511.679 -83.393 -65.609 447.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9176.100S 2018-03-15T05:40:53.000+01:00 -88.10657 -18.79541 -18.78614 -18.78484 -18.75042 -14.07310 -14.00336 -10.00799 -9.99573 -9.98055 -9.97785 -9.96664 -9.95558 -9.94749 -9.94505 -9.93966 -9.93955 -9.92918 -9.92888 -9.92805 -9.92730 -9.92550 -9.92165 -9.91563 -9.91394 -9.91233 -7.70748 -5.73100 -5.72617 -5.71604 -0.98033 -0.96140 -0.94968 -0.94271 -0.91833 -0.83331 -0.80255 -0.78184 -0.74703 -0.72896 -0.71100 -0.70379 -0.69580 -0.68319 -0.66612 -0.62888 -0.62048 -0.58692 -0.56729 -0.56409 -0.55887 -0.55036 -0.54141 -0.52526 -0.50366 -0.49430 -0.48017 -0.47640 -0.46480 -0.46259 -0.44144 -0.43939 -0.42948 -0.42157 -0.41582 -0.40992 -0.40563 -0.40130 -0.39917 -0.39435 -0.39150 -0.38844 -0.38261 -0.37149 -0.35868 -0.35530 -0.34549 -0.33432 -0.33080 -0.32696 -0.32395 -0.32203 -0.31691 -0.31526 -0.30482 -0.29686 -0.28216 -0.27552 -0.25583 -0.24896 -0.24573 -0.24421 -0.23943 -0.23155 -0.22856 -0.21511 -0.21011 -0.20411 -0.08157 -0.06330 -0.05661 -0.03618 -0.01726 -0.00787 0.00882 0.01881 0.02707 0.05060 0.05887 0.07281 0.07675 0.07973 0.08913 0.09380 0.10276 0.10368 0.11022 0.11206 0.11307 0.11625 0.12099 0.12680 0.12905 0.13352 0.13840 0.14134 0.14565 0.15010 0.15283 0.15947 0.16378 0.16482 0.17529 0.17675 0.18475 0.18586 0.19605 0.21053 0.21330 0.21850 0.22620 0.23000 0.23748 0.24186 0.24677 0.25428 0.25768 0.26156 0.26510 0.27258 0.27554 0.27997 0.28591 0.28993 0.29850 0.30687 0.31026 0.31507 0.31944 0.32705 0.33079 0.33830 0.34329 0.34566 0.34857 0.35266 0.35580 0.35970 0.36192 0.36575 0.37021 0.37508 0.37633 0.38024 0.38626 0.39239 0.39417 0.40394 0.40609 0.41033 0.41504 0.42200 0.42812 0.42842 0.44036 0.44243 0.45495 0.46126 0.47015 0.47870 0.47906 0.48606 0.49108 0.50686 0.51664 0.52913 0.53393 0.54691 0.55016 0.55716 0.57756 0.57866 0.58170 0.59928 0.60814 0.61608 0.62168 0.62192 0.62969 0.63937 0.64219 0.65361 0.66608 0.66813 0.68646 0.69902 0.70641 0.71020 0.72223 0.72986 0.75070 0.78025 0.79847 0.80473 0.81131 0.82601 0.84636 0.85997 0.87734 0.88239 0.89528 0.90233 0.90870 0.91441 0.93745 0.94507 0.94814 0.95463 0.96066 0.97161 0.98079 0.99270 0.99999 1.00527 1.02085 1.02663 1.03380 1.04804 1.06507 1.08135 1.09778 1.10312 1.12383 1.13416 1.14429 1.15532 1.15742 1.16774 1.19038 1.21255 1.22317 1.23034 1.23900 1.26193 1.26829 1.30905 1.32269 1.32985 1.34960 1.44287 1.46019 1.47761 1.51379 1.53972 1.64372 1.69108 1.75180 1.83464 5.14583 5.15896 5.22190 7.48886 22.29827 22.32357 22.42443 22.47830 22.50888 22.51603 22.53397 22.55332 22.56732 22.57194 22.59144 22.60901 22.63428 22.64051 22.64859 22.65867 22.67897 22.75557 22.77463 31.52165 31.56614 41.47674 41.49769 41.52458 41.57270 191.75059 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 46 S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.265973 -0.248132 -0.450012 -0.457323 -0.447213 -0.175326 -0.015528 -0.119719 -0.184027 -0.147645 -0.048260 -0.348495 0.321668 -0.264377 -0.022771 -0.308981 -0.333661 -0.254146 -0.227963 -0.854719 0.513341 -0.375482 -0.358605 -0.215142 -0.259794 -0.258378 0.250301 0.268590 0.243943 0.223751 0.187566 0.235179 0.377174 0.367278 0.234718 0.366833 0.253717 0.227944 0.230324 0.313191 0.270685 0.239126 0.267951 0.234366 0.242555 0.239527 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 26 S O O O O N N C C C C C C C C C C C C C C C C C C C 0.265973 -0.248132 -0.072838 -0.090045 -0.080380 -0.175326 -0.015528 0.130582 0.084563 0.096298 0.175491 0.074250 0.321668 -0.264377 -0.022771 -0.074262 -0.079944 -0.026202 0.002361 -0.270844 0.513341 -0.136356 -0.090654 0.019224 -0.017239 -0.018850 0.00000 -1.47456784e+00 -1.05975883e+00 -1.47125074e+00 2.46651084e+02 1.47413996e+01 2.74010843e+02 -2.55185032e+01 -2.18425176e+01 2.15845502e+02 -9.6203 -6.6018 -2.4449 -0.0008 0.0008 0.0017 14.9816 31.0714 34.3362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8530 31.0488 34.2521 44.6171 46.9444 57.2070 80.3701 83.9016 90.1547 115.6493 122.9150 146.2125 171.2065 181.6854 201.1355 230.6593 261.6496 282.7927 296.7159 309.7287 336.8900 354.1232 368.1360 382.1461 386.7017 401.1250 421.8893 433.7324 439.7545 465.2222 473.6056 494.7110 508.8404 532.3584 546.6757 575.3616 577.6721 589.8125 610.0075 615.5487 620.3640 632.9366 658.5565 705.0696 751.6373 758.3334 766.3431 777.3884 802.3565 831.5549 854.6467 860.7395 871.5722 883.6711 893.9365 908.4132 931.3747 937.9913 957.1382 977.5831 979.3200 982.8426 988.7521 997.3478 1000.2722 1011.7606 1018.4785 1024.2594 1038.2001 1065.7445 1072.9924 1076.7744 1088.6617 1128.7594 1133.7485 1144.6137 1146.8313 1165.8229 1172.4105 1186.8554 1190.1438 1198.0904 1219.8857 1226.7164 1227.5210 1233.4180 1254.4512 1260.6920 1275.7197 1293.5858 1296.0190 1314.4171 1317.9260 1327.8291 1356.4572 1366.8246 1379.0502 1389.3591 1393.9359 1396.4055 1416.2975 1418.3512 1438.0106 1450.2525 1455.0712 1471.0652 1481.0695 1481.2019 1585.5418 1589.1772 1607.9815 1622.0099 2959.0299 2971.9186 2985.0127 3004.2315 3036.6798 3046.2041 3087.8964 3126.1090 3127.4360 3131.2747 3135.5114 3143.7027 3150.9936 3153.4632 3166.3099 3169.3489 3175.0258 3472.4529 3513.4497 3566.6139 5.3037 5.7423 5.6274 5.3760 5.3729 5.5490 6.3404 5.4499 4.5632 4.6436 6.3881 5.1690 6.2670 5.2876 4.0585 4.3932 5.7492 5.3129 5.8802 4.6017 2.5783 4.0384 4.9850 2.0279 2.2145 2.8617 1.9893 1.6254 2.8144 4.2675 1.3737 2.7933 4.0600 4.0272 5.6642 6.7214 6.8333 4.3558 4.7349 6.3202 6.4334 6.3707 7.6768 1.8490 1.6864 3.1564 3.6358 1.9503 3.8028 6.6079 1.4629 1.2523 5.8109 1.9115 1.6718 6.4564 1.4272 1.3850 6.3599 6.7101 1.3078 1.3910 5.9701 3.4200 1.3809 2.2597 3.0340 2.3391 4.2772 3.0310 1.9488 1.5774 3.4650 2.1454 1.6448 1.2291 1.0986 1.2308 1.0520 1.7586 1.3657 1.3197 1.3979 1.5294 1.7819 3.3866 1.2043 1.2265 1.3290 1.6121 1.3530 1.3030 3.3974 1.2715 1.4874 3.0194 8.3967 1.6330 1.2538 1.8010 1.7935 2.1930 2.1112 1.8935 1.8089 2.9834 1.1003 2.2594 5.9805 6.8751 6.0156 7.6336 1.0713 1.0822 1.0829 1.0856 1.0851 1.0585 1.0960 1.1015 1.0932 1.0879 1.0858 1.0920 1.0901 1.0963 1.0951 1.1014 1.0996 1.0670 1.0671 1.0660 0.0007 0.0033 0.0039 0.0063 0.0070 0.0107 0.0241 0.0226 0.0219 0.0366 0.0569 0.0651 0.1082 0.1028 0.0967 0.1377 0.2319 0.2503 0.3050 0.2601 0.1724 0.2984 0.3980 0.1745 0.1951 0.2713 0.2086 0.1802 0.3207 0.5442 0.1815 0.4028 0.6194 0.6725 0.9974 1.3110 1.3435 0.8928 1.0381 1.4109 1.4588 1.5037 1.9616 0.5416 0.5613 1.0695 1.2581 0.6944 1.4424 2.6921 0.6296 0.5467 2.6007 0.8795 0.7871 3.1391 0.7294 0.7180 3.4328 3.7782 0.7390 0.7917 3.4388 2.0043 0.8140 1.3629 1.8543 1.4458 2.7162 2.0283 1.3219 1.0776 2.4196 1.6105 1.2457 0.9488 0.8513 0.9856 0.8520 1.4596 1.1397 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