Gaussian 09 GINC-KIMIK2070 CBGUSER 000210644 EM64L-G09RevD.01 20-Nov-2017 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 232.2168999999999 0 1 AuxInfo=1/0/N:17,15,12,9,10,6,7,16,8,14,13,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,14.2/rA:37SONN2CCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s2s4s8;s9s10;s1s3s4;s3;s11;s1s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s15;s15;s15;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28582.inp" -scrdir="/scratch/" chk=000210644.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 000210644 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 32 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 15 15 15 16 17 17 17 13 16 11 34 5 13 14 11 13 6 7 8 9 18 19 10 20 21 11 22 23 12 24 25 12 26 27 15 28 29 16 17 30 31 32 33 35 36 37 1.7774 1.7456 1.4364 0.9844 1.5131 1.4311 1.4273 1.4795 1.2874 1.5514 1.5491 1.552 1.5331 1.1074 1.1099 1.532 1.1098 1.113 1.5431 1.1079 1.1132 1.5339 1.1077 1.1071 1.5337 1.1068 1.1089 1.5285 1.1067 1.1065 1.3566 1.4852 1.0992 1.0965 1.0983 1.0744 1.1065 1.0997 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 5 5 13 11 3 3 3 6 6 7 5 5 5 9 9 18 5 5 5 10 10 20 5 5 5 11 11 22 6 6 6 12 12 24 7 7 7 12 12 26 2 2 2 4 4 8 9 9 9 10 10 28 1 1 3 3 3 16 11 11 11 30 30 31 1 1 14 14 14 14 35 35 36 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 17 17 17 16 34 13 14 14 13 6 7 8 7 8 8 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 4 8 15 8 15 15 10 28 29 28 29 29 3 4 4 16 17 17 30 31 32 31 32 32 14 33 33 35 36 37 36 37 37 91.8917 110.9079 119.7335 127.5711 112.6797 118.7915 109.5205 107.6072 109.2453 111.523 107.6719 111.2519 111.7819 109.7794 110.9078 110.2708 108.8173 105.071 112.147 109.9358 109.2518 109.5787 109.8976 105.8343 116.2388 109.1916 110.1188 109.4786 106.772 104.3684 111.4433 110.2228 109.4584 109.9518 109.9748 105.6262 111.6779 109.5784 109.8371 110.0067 109.7725 105.7994 106.5358 103.9216 108.5595 112.1818 110.7711 114.2885 111.0887 109.9344 109.9124 109.9271 109.9124 105.9376 108.7744 123.1507 128.0151 113.815 121.5029 124.6327 111.5363 110.3893 111.229 108.6786 107.6841 107.1669 112.3774 119.9977 127.6154 111.8351 111.74 111.1867 107.3497 106.9913 107.4816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 34 34 34 13 13 13 14 14 14 5 5 14 14 5 5 13 13 13 13 13 11 11 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 2 4 4 4 8 8 8 3 3 17 17 3 3 3 16 16 16 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 14 13 13 16 16 11 11 11 5 5 5 5 5 5 13 13 13 13 14 14 14 14 11 11 11 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 3 4 14 33 4 8 15 6 7 8 6 7 8 1 4 1 4 16 17 16 17 2 8 15 1 3 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 2 4 15 2 4 15 2 4 15 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 30 31 32 30 31 32 30 31 32 1 33 1 33 35 36 37 35 36 37 5.2366 -172.1552 -1.9478 177.0129 29.3608 148.0036 -89.9739 -129.6444 108.9637 -11.9397 51.9073 -69.4846 169.612 174.0188 -8.7529 -7.3141 169.9142 -175.242 7.2017 6.2183 -171.338 138.8855 25.8014 -103.2288 178.1298 1.2646 -171.3848 65.9185 -49.7507 -52.3849 -175.0816 69.2491 69.9308 -52.7659 -168.4352 172.0344 49.8611 -65.8679 51.9018 -70.2714 173.9996 -68.3306 169.4961 53.7672 38.5127 162.9291 -83.0331 157.3734 -78.2102 35.8276 -80.1436 44.2728 158.3106 54.9629 -67.4067 176.8339 177.379 55.0095 -60.7499 -67.869 169.7615 54.002 -53.9409 -176.0908 68.0913 68.4354 -53.7145 -169.5324 -175.6699 62.1802 -53.6377 -161.3322 -46.641 80.5278 74.3987 -170.9101 -43.7413 -38.0288 76.6624 -156.1688 -56.5681 65.3316 -178.4344 65.9573 -172.143 -55.909 -178.1397 -56.2401 59.994 56.0073 -65.8966 177.8736 177.9108 56.0069 -60.2229 -66.062 172.034 55.8042 -164.2685 -43.3385 75.4902 79.0876 -159.9824 -41.1537 -48.8038 72.1262 -169.0451 -2.0214 179.1149 175.4462 -3.4174 -65.1954 174.4318 54.3386 117.5219 -2.8509 -122.944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53066 LenC2= 10046 LenP2D= 33138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.28D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00302 0.00465 0.00516 0.00597 0.00647 0.00810 0.01088 0.01223 0.01423 0.01644 0.01840 0.02135 0.02179 0.02312 0.02432 0.03675 0.03879 0.03955 0.04243 0.04494 0.04749 0.04782 0.04911 0.05017 0.05431 0.05464 0.05495 0.05786 0.05848 0.06091 0.06345 0.06830 0.07054 0.07622 0.07831 0.08079 0.08134 0.08153 0.08268 0.08330 0.08463 0.09011 0.09388 0.10018 0.10850 0.12030 0.12265 0.13921 0.15255 0.15680 0.15840 0.15979 0.16006 0.16029 0.16120 0.16196 0.16335 0.16828 0.17966 0.19351 0.21652 0.22827 0.24078 0.24734 0.25026 0.26654 0.26898 0.27430 0.27871 0.28447 0.28668 0.28840 0.29265 0.29503 0.29695 0.30727 0.32278 0.32306 0.32593 0.32719 0.32831 0.32862 0.32911 0.32924 0.32951 0.32957 0.32987 0.33014 0.33270 0.33704 0.33770 0.33861 0.33990 0.34080 0.34560 0.34867 0.36858 0.37237 0.37923 0.40804 0.50593 0.51756 0.52372 0.67849 RFO step: Lambda=-2.85919441D-07. 1 2 3 0.00162267 0.00000331 0.00000000 0.00000558 0.00000466 0.00000466 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 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 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 3.47624 3.41256 2.81367 1.87793 2.87679 2.68961 2.70510 2.78114 2.46079 2.94862 2.94933 2.95318 2.93145 2.09097 2.07940 2.92447 2.09490 2.08691 2.91752 2.07952 2.08926 2.92549 2.08989 2.09213 2.92519 2.09201 2.09264 2.91353 2.09797 2.09129 2.58763 2.85566 2.08488 2.08669 2.08556 2.05317 2.08732 2.08418 2.08789 1.55352 1.84055 2.03720 2.23885 1.98795 2.08272 1.95925 1.88783 1.86494 1.90005 1.85670 1.99659 1.95491 1.91048 1.92495 1.93553 1.85968 1.87623 1.96986 1.88332 1.92182 1.89548 1.93527 1.85342 2.04371 1.91649 1.87707 1.90522 1.84349 1.86901 1.93779 1.93612 1.89642 1.91848 1.91780 1.85531 1.94375 1.90475 1.92206 1.91920 1.91683 1.85516 1.86329 1.82019 1.87183 1.95966 1.91832 2.01924 1.94993 1.90156 1.92269 1.90103 1.92317 1.86315 1.91787 2.09488 2.27025 1.98036 2.19439 2.10842 1.96525 1.90948 1.90222 1.90473 1.88422 1.89671 1.98096 2.09318 2.20904 1.96515 1.88572 1.97097 1.87366 1.88986 1.87393 0.06935 -3.05371 -0.03223 3.10647 0.52189 2.59938 -1.53358 -2.55816 1.62837 -0.52912 0.80710 -1.28956 2.83614 -3.04261 0.07802 -0.09265 3.02798 2.99442 -0.15173 0.07126 -3.07489 2.18023 0.19579 -2.07832 -3.04556 0.11881 -3.06975 1.05921 -1.00166 -0.98020 -3.13442 1.08789 1.17944 -0.97478 -3.03566 3.09798 1.00348 -1.01228 0.96462 -1.12988 3.13754 -1.10936 3.07932 1.06356 0.84983 3.03463 -1.22058 2.94601 -1.15238 0.87560 -1.23888 0.94592 2.97390 0.99170 -1.14698 3.10274 3.13176 0.99308 -1.04038 -1.11468 3.02983 0.99636 -0.95436 -3.07645 1.17654 1.13314 -0.98895 -3.01914 -3.11990 1.04119 -0.98900 -2.71551 -0.70475 1.51653 1.37725 -2.89517 -0.67390 -0.62716 1.38361 -2.67830 -0.95385 1.14732 -3.09752 1.19501 -2.98700 -0.94866 -3.05225 -0.95108 1.08727 0.93349 -1.16800 3.07688 3.04716 0.94567 -1.09264 -1.20044 2.98126 0.94295 -3.05294 -0.93172 1.13997 1.21100 -2.95098 -0.87928 -1.03080 1.09041 -3.12108 -0.01414 3.13057 3.13176 -0.00672 -1.20301 3.01404 0.94409 1.93372 -0.13242 -2.20237 0.00000 -0.00002 -0.00010 -0.00002 0.00001 0.00007 0.00002 -0.00003 0.00005 -0.00006 0.00004 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00006 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00005 0.00004 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 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0.00057 0.00115 0.00112 -0.00046 -0.00050 -0.00200 -0.00179 -0.00012 0.00009 -0.00143 -0.00122 -0.00115 0.00026 0.00030 0.00012 0.00024 0.00034 0.00009 0.00022 0.00032 0.00024 0.00036 0.00047 -0.00035 -0.00061 -0.00056 -0.00032 -0.00058 -0.00053 -0.00035 -0.00061 -0.00055 0.00042 0.00055 0.00059 0.00029 0.00042 0.00046 0.00042 0.00055 0.00059 0.00014 0.00009 0.00010 0.00002 -0.00002 -0.00001 -0.00005 -0.00010 -0.00008 0.00031 0.00022 0.00026 0.00042 0.00032 0.00037 0.00051 0.00041 0.00046 0.00055 0.00085 0.00057 0.00045 0.00076 0.00047 0.00051 0.00082 0.00053 -0.00011 -0.00007 -0.00009 -0.00005 0.00000 -0.00003 -0.00008 -0.00004 -0.00006 -0.00005 -0.00004 -0.00002 0.00012 0.00013 0.00015 0.00012 0.00012 0.00015 -0.00143 -0.00107 -0.00095 -0.00184 -0.00148 -0.00136 -0.00181 -0.00145 -0.00133 0.00066 -0.00005 0.00046 -0.00024 0.00181 0.00159 0.00164 0.00203 0.00181 0.00186 0.00013 -0.00018 -0.00020 -0.00007 0.00008 0.00014 0.00010 -0.00014 0.00000 -0.00033 0.00021 -0.00005 0.00012 -0.00002 0.00007 0.00010 -0.00003 -0.00008 0.00025 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00005 0.00001 0.00002 0.00010 0.00008 0.00002 0.00008 0.00005 0.00001 -0.00005 0.00000 0.00001 -0.00010 0.00031 -0.00025 0.00007 0.00007 0.00005 -0.00011 -0.00001 0.00006 -0.00011 0.00029 -0.00012 -0.00004 0.00003 -0.00019 0.00008 0.00005 0.00008 0.00013 0.00006 -0.00001 0.00005 -0.00023 0.00000 -0.00008 0.00002 0.00019 -0.00007 0.00004 -0.00010 -0.00020 0.00016 0.00003 0.00014 -0.00004 -0.00008 0.00016 -0.00002 0.00001 -0.00008 -0.00001 -0.00007 0.00055 -0.00058 0.00031 0.00032 -0.00035 -0.00019 0.00007 -0.00013 0.00010 0.00012 -0.00010 -0.00006 0.00003 -0.00002 0.00000 -0.00023 0.00035 -0.00012 -0.00021 0.00057 0.00010 0.00013 -0.00041 -0.00020 0.00029 -0.00024 -0.00005 0.00019 0.00003 -0.00002 0.00007 -0.00012 -0.00016 -0.00014 -0.00036 -0.00048 0.00047 0.00643 0.00677 0.00640 -0.00174 -0.00153 -0.00142 -0.00110 -0.00090 -0.00078 0.00124 0.00149 0.00070 0.00095 -0.00176 -0.00123 -0.00111 -0.00058 -0.00159 -0.00138 -0.00110 0.00033 0.00006 -0.00031 -0.00041 -0.00041 -0.00046 -0.00056 -0.00056 -0.00050 -0.00059 -0.00060 -0.00042 -0.00060 -0.00063 -0.00022 -0.00040 -0.00043 -0.00043 -0.00061 -0.00064 0.00004 -0.00010 -0.00010 0.00010 -0.00004 -0.00004 0.00009 -0.00005 -0.00005 0.00066 0.00051 0.00051 0.00073 0.00058 0.00057 0.00090 0.00075 0.00074 0.00067 0.00068 0.00076 0.00086 0.00086 0.00095 0.00076 0.00077 0.00086 0.00086 0.00134 0.00097 0.00096 0.00143 0.00106 0.00109 0.00156 0.00119 -0.00011 -0.00001 -0.00010 0.00005 0.00015 0.00006 0.00000 0.00011 0.00002 -0.00045 -0.00041 -0.00034 -0.00042 -0.00038 -0.00031 -0.00056 -0.00052 -0.00045 -0.00383 -0.00340 -0.00325 -0.00448 -0.00405 -0.00390 -0.00445 -0.00402 -0.00387 0.00099 -0.00005 0.00048 -0.00055 0.00239 0.00218 0.00237 0.00296 0.00274 0.00293 3.47637 3.41238 2.81346 1.87785 2.87687 2.68975 2.70520 2.78099 2.46079 2.94829 2.94954 2.95313 2.93157 2.09096 2.07948 2.92457 2.09488 2.08683 2.91776 2.07951 2.08922 2.92547 2.08990 2.09213 2.92516 2.09203 2.09262 2.91357 2.09798 2.09131 2.58773 2.85574 2.08489 2.08677 2.08561 2.05318 2.08726 2.08418 2.08791 1.55342 1.84086 2.03695 2.23892 1.98802 2.08277 1.95914 1.88782 1.86499 1.89994 1.85699 1.99647 1.95487 1.91051 1.92476 1.93561 1.85972 1.87631 1.96999 1.88338 1.92181 1.89553 1.93504 1.85343 2.04363 1.91652 1.87726 1.90515 1.84353 1.86891 1.93759 1.93628 1.89645 1.91862 1.91776 1.85523 1.94391 1.90474 1.92207 1.91913 1.91681 1.85509 1.86384 1.81961 1.87214 1.95998 1.91797 2.01905 1.95000 1.90143 1.92279 1.90115 1.92307 1.86309 1.91789 2.09486 2.27025 1.98014 2.19474 2.10830 1.96505 1.91004 1.90232 1.90486 1.88381 1.89651 1.98125 2.09294 2.20899 1.96534 1.88575 1.97095 1.87373 1.88974 1.87377 0.06921 -3.05407 -0.03271 3.10694 0.52832 2.60615 -1.52718 -2.55990 1.62683 -0.53054 0.80600 -1.29045 2.83536 -3.04137 0.07950 -0.09195 3.02893 2.99265 -0.15297 0.07015 -3.07547 2.17864 0.19441 -2.07941 -3.04523 0.11887 -3.07006 1.05880 -1.00207 -0.98066 -3.13498 1.08732 1.17894 -0.97538 -3.03625 3.09756 1.00288 -1.01291 0.96440 -1.13028 3.13711 -1.10979 3.07871 1.06292 0.84987 3.03453 -1.22068 2.94611 -1.15242 0.87556 -1.23879 0.94587 2.97385 0.99237 -1.14646 3.10325 3.13249 0.99367 -1.03981 -1.11378 3.03058 0.99710 -0.95369 -3.07577 1.17731 1.13400 -0.98808 -3.01819 -3.11914 1.04196 -0.98814 -2.71465 -0.70341 1.51750 1.37821 -2.89374 -0.67283 -0.62607 1.38517 -2.67711 -0.95397 1.14731 -3.09762 1.19505 -2.98685 -0.94860 -3.05225 -0.95097 1.08728 0.93304 -1.16841 3.07653 3.04674 0.94529 -1.09295 -1.20099 2.98074 0.94250 -3.05677 -0.93513 1.13672 1.20652 -2.95502 -0.88318 -1.03525 1.08639 -3.12495 -0.01316 3.13052 3.13224 -0.00727 -1.20062 3.01621 0.94646 1.93667 -0.12968 -2.19944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000020 0.009172 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.543688e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 15 15 15 16 17 17 17 13 16 11 34 5 13 14 11 13 6 7 8 9 18 19 10 20 21 11 22 23 12 24 25 12 26 27 15 28 29 16 17 30 31 32 33 35 36 37 1.8395 1.8059 1.4889 0.9938 1.5223 1.4233 1.4315 1.4717 1.3022 1.5603 1.5607 1.5628 1.5513 1.1065 1.1004 1.5476 1.1086 1.1043 1.5439 1.1004 1.1056 1.5481 1.1059 1.1071 1.5479 1.107 1.1074 1.5418 1.1102 1.1067 1.3693 1.5111 1.1033 1.1042 1.1036 1.0865 1.1046 1.1029 1.1049 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 13 11 5 5 13 11 3 3 3 6 6 7 5 5 5 9 9 18 5 5 5 10 10 20 5 5 5 11 11 22 6 6 6 12 12 24 7 7 7 12 12 26 2 2 2 4 4 8 9 9 9 10 10 28 1 1 3 3 3 16 11 11 11 30 30 31 1 1 14 14 14 14 35 35 36 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 17 17 17 16 34 13 14 14 13 6 7 8 7 8 8 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 4 8 15 8 15 15 10 28 29 28 29 29 3 4 4 16 17 17 30 31 32 31 32 32 14 33 33 35 36 37 36 37 37 89.01 105.4556 116.7229 128.2767 113.901 119.3312 112.2565 108.1646 106.8531 108.8648 106.3811 114.3961 112.008 109.4625 110.2914 110.8979 106.5516 107.5002 112.8647 107.9064 110.1121 108.603 110.8828 106.1934 117.0957 109.807 107.5485 109.1611 105.624 107.0862 111.0271 110.9315 108.6569 109.9206 109.882 106.3016 111.3687 109.1344 110.126 109.9622 109.8261 106.2927 106.7587 104.2892 107.248 112.2802 109.9116 115.6939 111.7227 108.9514 110.1619 108.9209 110.1895 106.7508 109.8856 120.028 130.0759 113.4666 125.7296 120.8034 112.6007 109.4049 108.9892 109.133 107.9578 108.6736 113.5009 119.9302 126.5687 112.5948 108.0439 112.9282 107.353 108.2808 107.3681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 16 16 13 13 34 34 34 13 13 13 14 14 14 5 5 14 14 5 5 13 13 13 13 13 11 11 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 2 4 4 4 8 8 8 3 3 17 17 3 3 3 16 16 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 13 13 16 16 11 11 11 5 5 5 5 5 5 13 13 13 13 14 14 14 14 11 11 11 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 3 4 14 33 4 8 15 6 7 8 6 7 8 1 4 1 4 16 17 16 17 2 8 15 1 3 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 2 4 15 2 4 15 2 4 15 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 30 31 32 30 31 32 30 31 32 1 33 1 33 35 36 37 35 36 3.9735 -174.9649 -1.8468 177.9875 29.9021 148.9337 -87.8674 -146.5718 93.2985 -30.3162 46.2435 -73.8862 162.4991 -174.3289 4.47 -5.3084 173.4905 171.5674 -8.6937 4.0827 -176.1784 124.9178 11.2181 -119.0788 -174.4975 6.8072 -175.8836 60.6884 -57.3911 -56.1612 -179.5892 62.3314 67.577 -55.851 -173.9304 177.5013 57.4952 -57.9996 55.2688 -64.7372 179.768 -63.5618 176.4321 60.9373 48.6916 173.8714 -69.9341 168.7938 -66.0264 50.1682 -70.9824 54.1974 170.3919 56.8203 -65.7168 177.7741 179.4367 56.8995 -59.6095 -63.8664 173.5964 57.0874 -54.6806 -176.2676 67.411 64.9243 -56.6627 -172.9841 -178.7572 59.6558 -56.6657 -155.5874 -40.3791 86.8905 78.9106 -165.8811 -38.6115 -35.9335 79.2748 -153.4556 -54.6519 65.7366 -177.4748 68.4689 -171.1427 -54.3541 -174.8812 -54.4927 62.2959 53.4848 -66.9215 176.292 174.5892 54.1829 -62.6036 -68.78 170.8137 54.0272 -174.9204 -53.3839 65.3154 69.385 -169.0785 -50.3792 -59.0604 62.4761 -178.8246 -0.8103 179.3685 179.4364 -0.3848 -68.9274 172.6916 54.0923 110.7938 -7.5872 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.2168999999999 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4.953899 2.168500 6.232891 3.788205 5.898578 1.103629 6.205192 7.111006 6.169400 6.600387 5.354396 3.661999 3.756939 4.260052 5.849857 7.314644 5.405702 4.343046 6.984630 6.780091 1.784941 1.793791 0.000000 2.529714 6.937270 3.386433 4.864689 4.802588 5.331294 5.305144 5.831455 6.822875 6.795602 5.977750 7.182817 3.618794 2.197326 6.915289 1.086490 2.822723 5.387107 4.938051 4.845990 5.345812 6.826292 5.895144 7.438306 7.327589 7.279609 7.416952 6.939555 8.289424 6.646682 7.867925 7.218883 0.000000 4.657276 0.993756 4.408220 2.303755 4.447566 5.539406 5.316482 3.188755 6.189942 6.014811 1.998269 6.827207 3.448766 5.687107 2.805108 5.893764 6.992734 5.368936 6.439029 6.217670 4.980380 3.713647 3.137245 5.667722 7.096290 6.835039 5.465762 7.613283 7.460975 3.794458 3.175223 2.694200 6.907620 0.000000 4.717946 6.730244 3.036301 5.469136 3.454328 2.870337 4.139518 4.766351 4.166785 5.121099 5.787882 4.762629 4.319384 2.187747 6.828557 3.198017 1.104560 2.941638 2.055282 3.610917 4.890123 5.423565 4.706964 5.018543 4.285236 5.776357 5.897306 4.367060 5.786839 6.546466 7.416328 7.594915 3.503905 7.174527 0.000000 4.347829 7.523807 3.478001 5.774522 4.310480 4.247016 4.605148 5.723672 5.545575 5.812218 6.418723 5.786150 4.505544 2.128952 7.294209 2.561385 1.102900 4.507362 3.433714 3.827302 5.073656 6.482842 5.852816 6.420419 5.811934 6.233856 6.674042 5.258722 6.848472 6.856477 8.057470 7.908100 2.425227 7.806198 1.778519 0.000000 4.764698 6.845742 2.951839 5.329574 3.179667 3.050998 3.140454 4.729856 4.100882 4.151550 5.616731 4.087983 4.241887 2.192074 6.297025 3.288828 1.104866 3.687088 2.172982 2.261363 3.810451 5.276133 5.075951 5.048400 4.459496 4.533917 5.096780 3.521896 5.136990 5.747642 6.924379 7.066632 3.655277 7.303011 1.790639 1.778937 0.000000 0.5417349 0.4076291 0.2725244 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53066 LenC2= 10014 LenP2D= 32945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.27D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1088.70471082628 -1088.70093284081 0.003777985468 -1089.02239398163 -0.321461140814 -1089.04190353541 -0.019509553783 -1089.13025896342 -0.088355428009 -1089.13419089734 -0.003931933917 -1089.13454913431 -0.000358236977 -1089.13472520313 -0.000176068818 -1089.13474195277 -0.000016749638 -1089.13521074840 -0.000468795633 -1089.13521139721 -0.000000648806 -1089.13521117058 0.000000226627 -1089.13521167106 -0.000000500484 -1089.13521171411 -0.000000043050 -1089.13521171624 -0.000000002130 -1089.13521171632 -0.000000000077 -1089.13521171644 -0.000000000119 -1089.13521171647 -0.000000000033 -1089.13521172 18 1.085243638990e+03 -5.479978688088e+03 1.842653068192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23435348e+00 -1.42152968e+00 -4.75083912e-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 16 8 7 7 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 0.040466767 0.017235118 0.006792874 -0.009748489 0.020510196 0.016745206 0.011158790 0.004549156 0.001587861 0.000230757 0.017350273 -0.001849016 0.008256184 -0.005544043 -0.002054045 0.002343006 -0.006917216 0.005925847 0.001982209 0.000244503 -0.009742413 -0.005856086 0.002368552 0.007282543 -0.005935929 -0.000007756 0.007340005 -0.005583390 0.003339867 -0.007573288 0.006012035 -0.009807471 0.001741152 -0.008093943 -0.000001938 -0.000470173 -0.025363672 -0.009822217 -0.003294905 -0.014522153 0.003485812 0.001815686 0.001704157 0.000057953 -0.009641001 -0.006137466 -0.012985576 -0.002201513 -0.007988296 -0.014050565 -0.001788137 0.001311482 0.002193237 -0.001175170 -0.005708245 0.009246974 0.000453098 -0.003381678 0.005443777 0.001900335 -0.003262139 -0.007422323 0.003645271 0.004060496 -0.000882435 -0.001517172 0.004161271 -0.001580448 -0.005216446 -0.000141398 0.000411060 -0.001059887 0.000470782 -0.000509533 0.000330147 0.000304217 -0.000030156 -0.000579370 -0.000939689 -0.001025873 0.000183397 0.001728590 -0.001904579 -0.000430102 -0.000600168 0.000374916 0.000059566 0.001518591 0.002318028 -0.002960022 -0.005240013 0.001663478 0.002254180 0.004786602 0.000818280 0.001058049 0.002952017 -0.007448293 -0.001683048 0.006501071 -0.002366484 -0.003296558 0.003470660 -0.005267305 -0.004236279 0.003638263 0.000257391 0.000015771 0.001444809 -0.004294361 0.001637554 0.040466767 0.007458821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.15075527827 -1089.15084907944 -0.000093801164 -1089.15084937184 -0.000000292404 -1089.15108343292 -0.000234061079 -1089.15108387565 -0.000000442727 -1089.15108409094 -0.000000215295 -1089.15108444019 -0.000000349251 -1089.15108455270 -0.000000112504 -1089.15108455358 -0.000000000882 -1089.15108455384 -0.000000000258 -1089.15108455386 -0.000000000020 -1089.15108455384 0.000000000018 -1089.15108455 12 1.084622844611e+03 -5.445921075670e+03 1.826022630878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -88.103883 -18.739297 -14.050836 -13.971319 -9.990040 -9.978944 -9.967073 -9.958223 -9.919174 -9.915349 -9.904809 -9.903949 -9.902555 -9.901792 -9.901064 -9.896006 -9.877148 -7.705535 -5.727851 -5.723656 -5.715577 -0.923657 -0.903274 -0.817755 -0.782172 -0.738267 -0.709695 -0.694038 -0.683139 -0.666252 -0.625684 -0.611858 -0.566225 -0.562957 -0.549817 -0.532005 -0.506099 -0.477408 -0.459563 -0.439953 -0.428863 -0.415657 -0.405792 -0.401419 -0.392999 -0.384891 -0.379407 -0.374721 -0.371096 -0.361573 -0.357191 -0.349020 -0.341694 -0.336035 -0.331190 -0.316900 -0.310312 -0.304342 -0.298924 -0.288205 -0.284518 -0.280123 -0.271917 -0.255264 -0.239349 -0.211686 -0.203459 -0.161886 -0.023724 -0.005599 -0.000372 0.040084 0.066194 0.069269 0.078337 0.081408 0.088699 0.095735 0.102252 0.109312 0.112569 0.115294 0.116940 0.130269 0.131424 0.141437 0.142605 0.149180 0.155076 0.158852 0.159637 0.170648 0.173500 0.174512 0.180903 0.193004 0.197330 0.204320 0.210873 0.215437 0.220436 0.225191 0.232390 0.239769 0.248671 0.251645 0.258259 0.263912 0.265478 0.274126 0.289055 0.296622 0.305449 0.318056 0.329027 0.331487 0.335948 0.350590 0.356888 0.367926 0.369352 0.374006 0.386427 0.388748 0.404163 0.405099 0.415809 0.422032 0.434277 0.442330 0.458155 0.463329 0.472787 0.481604 0.486261 0.503098 0.508482 0.516302 0.534104 0.536432 0.555068 0.557593 0.570658 0.597058 0.603590 0.609553 0.636148 0.659405 0.674202 0.686904 0.717197 0.743959 0.749160 0.759855 0.797558 0.799527 0.817666 0.838714 0.865587 0.876165 0.908044 0.916447 0.924038 0.933105 0.950939 0.964020 0.977119 0.985838 1.001212 1.015588 1.032253 1.052495 1.064874 1.087950 1.098439 1.108320 1.120774 1.124408 1.140911 1.147118 1.169767 1.180591 1.187670 1.203460 1.226799 1.236221 1.252615 1.276255 1.296619 1.347158 1.399115 1.416654 1.434918 1.462984 1.527121 1.578519 1.770384 5.107367 5.122527 5.216592 7.446769 22.360836 22.444223 22.495988 22.541697 22.598618 22.604157 22.613165 22.639865 22.664856 22.672477 22.681043 22.683888 22.704996 31.545292 31.590431 41.555867 191.707192 121.095852 29.117791 22.046147 22.045042 15.956653 15.961492 15.961183 15.958034 15.954085 15.955757 15.956203 15.956543 15.957936 15.958027 15.958342 15.954347 15.955233 18.391849 17.453652 17.458853 17.471771 2.126955 2.067450 2.066451 1.450664 1.683364 1.628627 1.758415 1.391700 1.566436 1.380865 1.740077 1.494887 1.393211 1.743734 1.561140 1.389306 1.371709 1.437651 1.276814 1.083967 1.126685 1.032775 1.279974 1.172781 1.212901 1.247519 1.226833 1.313091 1.303774 1.242503 1.245909 1.283694 1.226143 1.231342 1.294320 1.726023 1.442447 1.226970 1.745631 1.694216 1.258235 1.358203 1.495979 1.752822 2.045160 2.146960 1.840319 1.783754 2.109188 1.911718 1.972446 1.342691 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74108 1.22729 0.97850 1.00673 1.09504 0.85184 1.79557 1.79042 1.80902 0.21075 0.21153 0.20923 0.66965 0.60407 0.83454 0.50232 0.29401 0.89331 1.13239 0.85940 0.94638 0.91976 1.09120 1.16861 1.16926 0.32893 0.40129 0.43643 1.15922 0.83099 0.81256 0.79478 0.95107 0.94478 1.16661 0.14101 0.07769 0.43853 1.15965 0.83041 0.86846 0.74549 1.01807 0.97141 0.96811 0.13467 0.00758 0.30567 1.17447 0.81393 0.72938 0.53972 0.74254 0.87808 0.89734 -0.13318 -0.01037 -0.07887 1.17428 0.81411 0.72004 0.68401 0.86539 0.90475 0.89669 0.09261 0.16744 0.19842 1.17429 0.81412 0.72095 0.65819 0.87682 0.91751 0.86669 0.09753 0.20706 0.13365 1.17423 0.81406 0.71867 0.68000 0.91931 0.85541 0.91145 0.21950 0.06937 0.20369 1.17428 0.81423 0.72080 0.64125 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0.51003 0.26305 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 S O N N 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 0.275107 -0.453658 -0.317231 -0.009514 0.446979 -0.517733 -0.466803 -0.565690 -0.416551 -0.401058 0.084244 -0.396685 -0.298846 0.664120 -0.702383 -0.758850 -0.800578 0.228997 0.230908 0.198773 0.227864 0.233276 0.263724 0.226496 0.200217 0.201598 0.217400 0.190105 0.209878 0.212303 0.223192 0.234476 0.274170 0.351114 0.243985 0.239740 0.226911 0.00000 -1.32405020e+00 -1.55619136e+00 -3.04098934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3654 -3.9554 -0.7729 5.2506 -112.2255 -106.5159 -113.5757 -1.9631 1.1348 -3.4942 -1.4532 4.2565 -2.8033 -1.9631 1.1348 -3.4942 -65.1124 -14.7213 12.3818 7.1273 1.1078 8.3534 -22.7712 3.2076 -8.1618 6.7156 -3022.3523 -2112.4196 -582.1206 -3.5247 14.4077 50.2404 -17.9879 19.8022 -0.0095 -789.5352 -613.1820 -493.7370 28.0522 12.6805 33.1588 0 -1089.1510846 4.588E-9 3.467E-5 -1.0803924,3.1646025,-2.0842101,-1.4594965,0.8436788,-2.5978318 C01 [X(C13H20N2O1S1)] -1.3240502 -1.5561914 -0.3040989 @ 0.000012139 -0.000031230 0.000006153 -0.000016262 -0.000143726 -0.000009610 -0.000012872 -0.000030082 0.000049390 -0.000062277 0.000027137 -0.000030150 -0.000031849 0.000024560 0.000039210 0.000051060 0.000000490 -0.000044216 0.000011665 -0.000032659 -0.000050085 -0.000055962 -0.000036067 0.000052135 -0.000018104 0.000016208 0.000007385 -0.000028212 0.000000090 0.000001636 0.000148566 0.000097907 0.000041544 0.000009981 0.000014093 -0.000004380 0.000056044 0.000008898 -0.000024120 -0.000048761 -0.000058658 0.000046902 -0.000019312 -0.000035940 0.000053334 0.000031336 0.000104681 -0.000051222 0.000000863 -0.000024994 0.000001646 0.000009813 0.000002063 -0.000003645 0.000021935 -0.000010648 -0.000003324 0.000013004 0.000011227 -0.000002006 -0.000031289 -0.000008912 0.000020982 0.000001004 -0.000003383 0.000015706 0.000001001 0.000017135 -0.000015932 -0.000006824 0.000005492 0.000008410 0.000002104 0.000001066 0.000001767 -0.000007213 -0.000002767 0.000007022 0.000002698 0.000001675 -0.000000153 -0.000004316 -0.000012969 0.000008849 -0.000003299 -0.000003642 -0.000004894 0.000047233 0.000002650 -0.000020388 -0.000027819 0.000033047 -0.000030592 -0.000000192 0.000022781 -0.000013871 0.000007808 -0.000008154 -0.000011719 -0.000041428 0.000054142 -0.000034470 -0.000009218 0.000003146 -0.000010406 0.000000501 0.000003177 -0.000014412 -0.000003543 -0.000007835 0.000017524 232.2168999999999 AuxInfo=1/0/N:17,15,12,9,10,6,7,16,8,14,13,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,14.2/rA:37SONN2CCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s2s4s8;s9s10;s1s3s4;s3;s11;s1s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s15;s15;s15;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000210644 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.2168999999999 0 1 AuxInfo=1/0/N:17,15,12,9,10,6,7,16,8,14,13,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,14.2/rA:37SONN2CCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s2s4s8;s9s10;s1s3s4;s3;s11;s1s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s15;s15;s15;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29388.inp" -scrdir="/scratch/" chk=000210644-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 000210644 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 32 16 14 14 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 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 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 2 2 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 (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| 0.000291 0.000083 0.114092 0.025975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.673408e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.1245756854 218 500 218 68 68 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 37 37 37 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 0 232.2168999999999 AuxInfo=1/0/N:17,15,12,9,10,6,7,16,8,14,13,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,14.2/rA:37SONN2CCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s2s4s8;s9s10;s1s3s4;s3;s11;s1s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s15;s15;s15;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.904729 0.000000 2.681563 4.077366 0.000000 2.734431 2.376240 2.471410 0.000000 4.122480 3.815001 1.522331 2.969895 0.000000 5.191606 4.801338 2.559591 4.362338 1.560341 0.000000 4.793631 4.713405 2.496941 3.676224 1.560718 2.538762 0.000000 4.536047 2.394829 2.477730 2.504481 1.562755 2.500453 2.625429 0.000000 6.601361 5.306997 3.935042 5.351362 2.579759 1.551257 2.981087 3.056162 0.000000 6.294913 5.253749 3.898547 4.820773 2.589934 2.987456 1.547563 3.183383 2.562543 0.000000 4.112903 1.488927 2.949169 1.471713 2.650217 3.935635 3.332833 1.543882 4.549583 4.059285 0.000000 7.030546 5.974180 4.404128 5.762738 3.022697 2.554678 2.556718 3.712582 1.548101 1.547946 4.969763 0.000000 1.839545 3.408873 1.423281 1.302194 2.508357 3.787692 3.323976 2.722273 5.039267 4.707633 2.395670 5.483321 0.000000 2.666126 5.444836 1.431476 3.656727 2.658279 3.178668 3.304773 3.859723 4.650019 4.733387 4.356799 5.049296 2.392861 0.000000 5.045454 2.440345 3.989485 2.467498 3.493804 4.851484 3.505050 2.612407 5.152190 3.925228 1.541774 5.152114 3.454180 5.331203 0.000000 1.805851 5.880148 2.342063 3.826006 3.807981 4.489646 4.403408 4.765795 5.980086 5.911602 4.896011 6.372498 2.555432 1.369315 5.862500 0.000000 4.113932 6.620666 2.618989 5.045552 3.262270 3.151167 3.666446 4.696659 4.474049 4.841643 5.515146 4.787079 3.839128 1.511149 6.413442 2.505570 0.000000 5.188438 4.663746 2.812883 4.457543 2.193059 1.106496 3.503390 2.682531 2.203466 4.005949 4.089846 3.521509 3.891197 3.394080 5.255118 4.569005 3.474023 0.000000 5.316973 5.770535 2.797498 4.995733 2.199171 1.100373 2.795806 3.473877 2.142376 3.347084 4.794726 2.777646 4.190627 2.904155 5.653490 4.258962 2.385910 1.779723 0.000000 4.859274 5.676228 2.685370 4.355742 2.174559 2.784361 1.108576 3.552828 3.369949 2.172203 4.280755 2.824088 3.715276 2.982973 4.514780 4.101676 2.997880 3.786713 2.586537 0.000000 4.492235 4.519826 2.722185 3.239656 2.200170 3.506520 1.104345 2.890354 3.996541 2.198392 3.048378 3.520354 3.090818 3.598326 2.896114 4.427350 4.253236 4.357558 3.807122 1.769564 0.000000 5.604525 2.783874 3.441557 3.427445 2.195134 2.774411 2.833426 1.100434 2.720321 2.810353 2.170208 3.261152 3.774298 4.768808 2.716036 5.773657 5.413492 3.081656 3.803874 3.852151 3.180521 0.000000 4.636966 2.368115 2.764728 2.864747 2.169427 2.605430 3.541393 1.105590 3.290116 4.098387 2.127280 4.316909 2.989376 4.024790 3.465714 4.866321 4.844836 2.308283 3.612729 4.332283 3.907915 1.774316 0.000000 6.870687 4.719520 4.307006 5.237679 2.887383 2.203460 3.430207 2.755785 1.105920 2.879345 4.201987 2.187771 5.178899 5.259253 4.773491 6.514873 5.325187 2.539636 3.074371 4.084432 4.280715 2.131028 2.909219 0.000000 7.366189 6.209168 4.726538 6.317560 3.525109 2.175062 3.972260 4.033800 1.107110 3.517365 5.562252 2.188164 5.914319 5.236702 6.238507 6.578720 4.805199 2.522353 2.435976 4.172224 5.030299 3.716839 4.065123 1.770903 0.000000 6.891739 6.131429 4.671356 5.542818 3.535295 3.972725 2.177989 4.196628 3.517802 1.107044 4.874701 2.189010 5.427344 5.357664 4.473150 6.468226 5.371776 5.034516 4.139910 2.473057 2.525262 3.829421 5.162758 3.891532 4.350281 0.000000 6.559843 4.659530 4.277061 4.655988 2.902896 3.449643 2.191020 2.912151 2.881239 1.107375 3.626617 2.187507 4.837430 5.344232 3.290194 6.452983 5.665358 4.305021 4.074364 3.092261 2.521795 2.257519 3.863959 2.759536 3.891162 1.771913 0.000000 7.168356 6.814535 4.594150 6.296647 3.443508 2.833212 2.846621 4.467570 2.178417 2.177883 5.711292 1.110195 5.813556 4.928174 5.940500 6.257423 4.366362 3.836821 2.602903 2.663183 3.847745 4.205129 5.033547 3.092638 2.477616 2.476275 3.092355 0.000000 8.077130 6.557567 5.459505 6.623419 4.022500 3.515994 3.515994 4.458239 2.191421 2.191639 5.674155 1.106663 6.470649 6.153135 5.695269 7.474038 5.864956 4.367478 3.787635 3.837895 4.363421 3.781800 5.038491 2.494103 2.544671 2.548136 2.491601 1.779166 0.000000 5.039295 3.426305 3.836954 2.836499 3.303415 4.711922 2.851531 2.908575 4.988053 3.292441 2.213972 4.696888 3.510780 5.049293 1.103270 5.638505 6.013359 5.320651 5.360368 3.783810 2.054173 2.991285 3.932747 4.804211 6.095121 3.648269 2.826791 5.370460 5.272658 0.000000 6.061405 2.619757 4.758635 3.411306 3.975298 5.113962 3.970748 2.885690 5.104537 3.978360 2.174315 5.094954 4.387911 6.143222 1.104227 6.799582 7.107665 5.503613 6.009517 5.052689 3.542170 2.570354 3.674030 4.536570 6.156008 4.532239 3.096323 6.015428 5.440415 1.798644 0.000000 5.110017 2.712610 4.626161 2.632897 4.408615 5.831226 4.424982 3.540315 6.232304 4.953899 2.168500 6.232891 3.788205 5.898578 1.103629 6.205192 7.111006 6.169400 6.600387 5.354396 3.661999 3.756939 4.260053 5.849857 7.314644 5.405702 4.343046 6.984629 6.780090 1.784940 1.793792 0.000000 2.529714 6.937270 3.386432 4.864688 4.802588 5.331293 5.305143 5.831455 6.822874 6.795601 5.977749 7.182817 3.618793 2.197325 6.915290 1.086489 2.822723 5.387106 4.938051 4.845990 5.345812 6.826291 5.895143 7.438306 7.327590 7.279609 7.416952 6.939555 8.289423 6.646682 7.867925 7.218883 0.000000 4.657275 0.993756 4.408220 2.303754 4.447565 5.539405 5.316481 3.188754 6.189941 6.014810 1.998268 6.827207 3.448766 5.687107 2.805107 5.893764 6.992733 5.368936 6.439028 6.217669 4.980379 3.713646 3.137245 5.667722 7.096290 6.835038 5.465762 7.613282 7.460974 3.794457 3.175222 2.694200 6.907620 0.000000 4.717946 6.730243 3.036301 5.469135 3.454328 2.870337 4.139517 4.766351 4.166784 5.121098 5.787881 4.762628 4.319384 2.187747 6.828557 3.198017 1.104559 2.941638 2.055283 3.610917 4.890122 5.423565 4.706963 5.018543 4.285236 5.776357 5.897306 4.367060 5.786839 6.546466 7.416328 7.594914 3.503904 7.174527 0.000000 4.347829 7.523807 3.478001 5.774522 4.310480 4.247016 4.605148 5.723672 5.545575 5.812218 6.418722 5.786150 4.505545 2.128952 7.294210 2.561385 1.102901 4.507362 3.433714 3.827302 5.073656 6.482842 5.852815 6.420419 5.811934 6.233856 6.674042 5.258722 6.848472 6.856477 8.057470 7.908100 2.425228 7.806197 1.778518 0.000000 4.764697 6.845741 2.951838 5.329573 3.179667 3.050998 3.140453 4.729856 4.100881 4.151549 5.616731 4.087983 4.241887 2.192075 6.297025 3.288828 1.104866 3.687088 2.172982 2.261362 3.810450 5.276132 5.075950 5.048399 4.459496 4.533917 5.096779 3.521895 5.136989 5.747641 6.924379 7.066632 3.655277 7.303010 1.790639 1.778938 0.000000 C13H20N2OS 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 0 232.2168999999999 AuxInfo=1/0/N:17,15,12,9,10,6,7,16,8,14,13,11,5,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.3,11.3,14.2/rA:37SONN2CCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s2s4s8;s9s10;s1s3s4;s3;s11;s1s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s15;s15;s15;s16;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5417349 0.4076291 0.2725244 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53066 LenC2= 10014 LenP2D= 32945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.27D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1088.72719687154 -1088.37185963292 0.355337238619 -1088.93467318397 -0.562813551046 -1089.12994865399 -0.195275470018 -1089.13838910448 -0.008440450491 -1089.14938966535 -0.011000560873 -1089.15052794990 -0.001138284551 -1089.15063211957 -0.000104169672 -1089.15064225128 -0.000010131703 -1089.15064394825 -0.000001696978 -1089.15099211548 -0.000348167222 -1089.15099287188 -0.000000756407 -1089.15099255250 0.000000319386 -1089.15099307311 -0.000000520616 -1089.15099310575 -0.000000032638 -1089.15099310705 -0.000000001298 -1089.15099310745 -0.000000000401 -1089.15099310749 -0.000000000040 -1089.15099310749 -0.000000000004 -1089.15099311 19 1.084623329930e+03 -5.445921406454e+03 1.826022507731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186710. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.89D+02 9.30D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.12D+02 3.13D+00. 111 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.94D-01 9.26D-02. 111 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 8.25D-04 4.77D-03. 63 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 9.92D-08 2.19D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 5.30D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.84D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.739 7.226 190.545 -3.861 0.998 119.062 338.863 21.934 352.151 -15.964 -4.148 201.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3065.100S 2017-11-20T22:47:20.000+01:00 -88.10389 -18.73929 -14.05084 -13.97133 -9.99004 -9.97895 -9.96707 -9.95822 -9.91918 -9.91535 -9.90481 -9.90393 -9.90256 -9.90177 -9.90107 -9.89601 -9.87715 -7.70554 -5.72786 -5.72366 -5.71559 -0.92366 -0.90327 -0.81776 -0.78217 -0.73827 -0.70970 -0.69404 -0.68314 -0.66625 -0.62569 -0.61186 -0.56623 -0.56296 -0.54982 -0.53201 -0.50610 -0.47741 -0.45956 -0.43995 -0.42886 -0.41566 -0.40579 -0.40142 -0.39300 -0.38489 -0.37941 -0.37472 -0.37110 -0.36157 -0.35720 -0.34902 -0.34170 -0.33603 -0.33119 -0.31690 -0.31031 -0.30435 -0.29893 -0.28821 -0.28452 -0.28012 -0.27192 -0.25527 -0.23935 -0.21169 -0.20346 -0.16189 -0.02372 -0.00560 -0.00037 0.04009 0.06620 0.06928 0.07834 0.08142 0.08870 0.09575 0.10226 0.10931 0.11259 0.11530 0.11695 0.13027 0.13143 0.14144 0.14261 0.14919 0.15508 0.15885 0.15964 0.17065 0.17350 0.17451 0.18091 0.19300 0.19733 0.20433 0.21088 0.21544 0.22044 0.22520 0.23240 0.23977 0.24868 0.25164 0.25827 0.26391 0.26548 0.27413 0.28907 0.29661 0.30547 0.31806 0.32901 0.33150 0.33598 0.35060 0.35691 0.36795 0.36934 0.37401 0.38644 0.38877 0.40418 0.40511 0.41587 0.42204 0.43429 0.44234 0.45816 0.46334 0.47281 0.48162 0.48630 0.50310 0.50848 0.51629 0.53410 0.53645 0.55513 0.55761 0.57066 0.59707 0.60360 0.60956 0.63612 0.65941 0.67421 0.68691 0.71719 0.74397 0.74923 0.75987 0.79756 0.79953 0.81767 0.83871 0.86559 0.87616 0.90806 0.91644 0.92404 0.93311 0.95092 0.96402 0.97712 0.98583 1.00121 1.01559 1.03228 1.05248 1.06487 1.08795 1.09844 1.10832 1.12077 1.12441 1.14092 1.14711 1.16976 1.18059 1.18766 1.20348 1.22681 1.23622 1.25262 1.27626 1.29662 1.34717 1.39912 1.41665 1.43492 1.46300 1.52713 1.57853 1.77037 5.10737 5.12252 5.21659 7.44676 22.36084 22.44422 22.49599 22.54169 22.59862 22.60417 22.61317 22.63987 22.66486 22.67248 22.68105 22.68389 22.70500 31.54529 31.59042 41.55588 191.70719 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 S O N N 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 0.275055 -0.453677 -0.317302 -0.009562 0.447313 -0.517453 -0.466982 -0.565856 -0.416711 -0.400631 0.084363 -0.396846 -0.298767 0.664130 -0.702378 -0.758809 -0.800489 0.228926 0.230811 0.198729 0.227807 0.233246 0.263746 0.226517 0.200218 0.201535 0.217241 0.190136 0.209904 0.212291 0.223187 0.234480 0.274170 0.351105 0.243946 0.239728 0.226880 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 S O N N C C C C C C C C C C C C C 0.275055 -0.102572 -0.317302 -0.009562 0.447313 -0.057716 -0.040445 -0.068865 0.010023 0.018145 0.084363 0.003194 -0.298767 0.664130 -0.032420 -0.484639 -0.089935 0.00000 1.19453767e+00 -1.65478096e+00 3.19007114e-01 1.94738543e+02 7.22558643e+00 1.90545080e+02 -3.86109453e+00 9.98276827e-01 1.19061654e+02 -5.4646 0.0005 0.0017 0.0017 8.5611 16.6626 29.5304 84.0213 96.3448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8874 83.9410 96.3283 122.4611 154.6741 182.7641 210.3866 217.0988 222.6786 234.5287 267.4387 275.5400 300.5321 305.0790 312.8128 324.2492 366.0306 379.2397 400.7199 435.8829 454.1597 461.2577 486.1904 506.2787 520.7010 542.7065 551.2696 602.5568 621.4213 669.7079 689.7649 760.9569 780.9982 789.0415 800.4971 827.2827 836.7568 849.5586 888.5259 914.4593 923.1329 937.7783 951.8221 980.6658 1002.7053 1012.4880 1044.6064 1046.2141 1055.9597 1058.5298 1082.7748 1105.9054 1113.1506 1124.4948 1143.7590 1161.1609 1167.7700 1194.9570 1213.9278 1249.6504 1268.1281 1275.3648 1298.2949 1313.4510 1321.6877 1330.6996 1334.6250 1339.3681 1341.7699 1346.6759 1353.2240 1380.4758 1407.2200 1446.4244 1455.9605 1460.3548 1461.0604 1466.3857 1474.8840 1479.5079 1480.5921 1486.5422 1493.2222 1597.9733 1622.5847 2965.6552 2982.2726 2985.4249 2987.9435 2991.4314 2993.3500 3008.3685 3020.0918 3032.9487 3039.9827 3048.4587 3055.0416 3065.0839 3088.0564 3093.6751 3095.8235 3099.0836 3103.3446 3246.8968 3534.9919 4.3643 3.5015 4.1923 3.3892 2.8373 1.4543 1.7843 3.4866 2.3190 2.1459 1.7588 2.6516 2.3426 3.1292 1.5333 2.3372 2.2080 2.8088 2.6451 3.5084 3.5003 3.1848 3.6327 2.0368 5.3378 3.9750 3.8936 3.5995 8.3919 3.4668 1.2614 4.6483 1.6264 3.4642 3.6814 2.2129 3.3345 1.9718 2.5463 2.1244 1.8330 1.6048 2.4504 2.6696 1.6834 1.6600 1.4639 1.9171 1.8635 3.2219 1.2821 1.7941 2.4731 1.8281 1.6271 1.7838 2.6218 2.5764 2.1752 1.3277 1.3210 1.5372 1.5720 1.6803 1.4738 2.9687 1.3912 1.6323 1.4468 1.4753 1.4989 1.2365 1.2258 1.0757 1.0733 1.0769 1.0701 1.0752 1.0786 1.0813 1.0842 1.0805 1.0812 7.9240 8.4490 1.0638 1.0391 1.0619 1.0623 1.0618 1.0351 1.0666 1.0631 1.0953 1.1000 1.1004 1.0999 1.0992 1.0980 1.0995 1.0984 1.0993 1.0934 1.0966 1.0650 0.0020 0.0145 0.0229 0.0299 0.0400 0.0286 0.0465 0.0968 0.0677 0.0695 0.0741 0.1186 0.1247 0.1716 0.0884 0.1448 0.1743 0.2380 0.2503 0.3927 0.4254 0.3992 0.5059 0.3076 0.8527 0.6898 0.6972 0.7700 1.9093 0.9161 0.3536 1.5858 0.5845 1.2707 1.3899 0.8923 1.3756 0.8385 1.1844 1.0467 0.9203 0.8315 1.3080 1.5127 0.9972 1.0026 0.9412 1.2363 1.2243 2.1270 0.8856 1.2928 1.8055 1.3620 1.2541 1.4170 2.1065 2.1675 1.8886 1.2216 1.2517 1.4732 1.5612 1.7079 1.5168 3.0973 1.4601 1.7252 1.5346 1.5764 1.6172 1.3884 1.4302 1.3260 1.3405 1.3531 1.3459 1.3622 1.3823 1.3945 1.4004 1.4068 1.4204 11.9215 13.1059 5.5123 5.4453 5.5762 5.5876 5.5984 5.4646 5.6871 5.7132 5.9363 5.9893 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