Gaussian 09 GINC-KIMIK2019 CBGUSER 000129723 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2776999999998 0 1 AuxInfo=1/0/N:22,6,7,15,16,17,18,13,14,19,20,5,12,11,21,8,10,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s3s7;s2;s3s9;s9;s10;s11;s11;s12;s12;s15;s16;s4s13;s4s14;s1s17s18;s1;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14452.inp" -scrdir="/scratch/" chk=000129723.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129723 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 32 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 22 22 22 21 22 5 8 9 8 10 19 20 6 23 24 7 25 26 8 27 28 10 11 12 13 14 15 16 19 29 20 30 17 31 18 32 21 33 21 34 35 36 37 38 39 1.7819 1.8152 1.4464 1.3604 1.3426 1.308 1.3864 1.3519 1.352 1.5416 1.0936 1.0923 1.5521 1.0942 1.098 1.4748 1.0945 1.0928 1.3857 1.4414 1.4329 1.3909 1.391 1.3963 1.3964 1.3858 1.0854 1.3855 1.0854 1.3949 1.0877 1.3949 1.0877 1.395 1.0872 1.395 1.0871 1.085 1.085 1.0932 1.0933 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 8 8 19 2 2 2 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 2 2 3 2 2 10 3 3 9 9 9 13 10 10 15 11 11 19 11 11 20 12 12 17 12 12 18 15 15 21 16 16 21 4 4 13 4 4 14 1 1 17 1 1 1 37 37 38 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 9 9 10 20 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 3 7 7 10 11 11 9 12 12 13 14 14 15 16 16 19 29 29 20 30 30 17 31 31 18 32 32 21 33 33 21 34 34 13 35 35 14 36 36 17 18 18 37 38 39 38 39 39 101.7462 113.5987 136.6532 109.7385 103.405 116.3625 101.7612 107.8355 110.0521 112.2772 112.8407 111.5217 106.2124 112.5895 109.0927 112.5091 109.0137 107.3585 101.5328 110.7091 111.4986 110.5178 112.8851 109.5065 111.7605 111.2389 137.0003 103.0116 124.4614 132.5267 112.0823 122.8295 125.0881 120.162 120.1609 119.6771 120.1062 120.1116 119.7821 117.9292 121.8597 120.2111 117.939 121.8468 120.2142 120.109 120.8158 119.0751 120.1169 120.8097 119.0733 120.0036 118.9496 121.0468 119.9948 118.7086 121.2952 124.0478 115.1697 120.7825 124.0444 115.1698 120.7858 120.0198 119.9867 119.9935 109.0892 110.3581 110.7683 108.6491 108.4746 109.4506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 21 21 21 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 8 8 20 20 19 19 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 2 2 11 11 2 2 10 10 3 3 9 9 9 9 14 14 9 9 13 13 10 10 16 16 10 10 15 15 11 11 29 29 11 11 30 30 12 12 31 31 12 12 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 22 22 22 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 10 10 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 17 18 37 38 39 6 23 24 6 23 24 3 7 3 7 10 11 10 11 2 7 9 12 13 35 14 36 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 2 3 2 3 2 3 3 12 3 12 13 14 13 14 15 16 15 16 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 4 35 4 35 4 36 4 36 21 33 21 33 21 34 21 34 1 18 1 18 1 17 1 17 -119.9903 59.9391 174.7283 55.4313 -65.9399 14.2722 -104.0061 134.145 -164.4425 77.2792 -44.5697 -179.5362 0.3079 -0.4735 179.3706 179.172 -0.9747 0.4234 -179.7234 0.2831 -179.5039 -0.0087 179.9099 0.0049 -179.9974 0.0111 179.9867 -22.5213 -146.0795 94.8451 92.5269 -31.0313 -150.1067 -140.4078 96.034 -23.0414 22.6738 -94.6856 143.1345 146.2822 28.9228 -93.2571 -94.7453 147.8953 25.7154 -14.6215 165.1662 102.8765 -77.3357 -134.1014 45.6863 -0.2598 179.8239 179.9044 -0.012 -89.7996 90.1561 90.0064 -90.0379 -89.9069 90.1519 90.0008 -89.9404 179.9581 -0.0583 0.0022 179.9858 -179.9438 0.0484 0.0121 -179.9957 -179.9398 0.0314 0.0016 179.9728 179.9447 -0.142 0.0033 179.9166 -0.0113 179.9911 -179.9951 0.0072 -0.0196 -179.9938 179.9881 0.0139 -0.013 179.9573 -179.9847 -0.0144 0.0032 179.5821 -179.9116 -0.3327 179.9488 0.0195 -0.0208 -179.9502 -179.9439 -0.0146 0.4883 -179.5823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12600 LenP2D= 39858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.16D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00238 0.00551 0.00675 0.00843 0.01003 0.01343 0.01786 0.01898 0.01955 0.01990 0.02032 0.02090 0.02134 0.02148 0.02155 0.02164 0.02175 0.02218 0.02233 0.02249 0.02264 0.02288 0.02297 0.02323 0.02348 0.02714 0.03305 0.03497 0.04134 0.05124 0.05197 0.05834 0.06006 0.07233 0.07473 0.08153 0.08355 0.09282 0.09450 0.10493 0.10908 0.11969 0.14539 0.15513 0.15880 0.15990 0.16002 0.16006 0.16022 0.16047 0.16128 0.16257 0.19944 0.21858 0.21989 0.22033 0.22710 0.22940 0.23466 0.23559 0.24103 0.24472 0.24700 0.24965 0.25078 0.26026 0.26543 0.27593 0.29192 0.30435 0.33482 0.33839 0.33996 0.34066 0.34283 0.34356 0.34409 0.34444 0.34492 0.34535 0.34574 0.34836 0.35116 0.35145 0.35182 0.35394 0.35438 0.35476 0.36303 0.37160 0.37835 0.39526 0.40722 0.42189 0.43349 0.43476 0.44670 0.45119 0.45891 0.46262 0.46614 0.46755 0.47272 0.47618 0.48742 0.50009 0.53086 0.53948 0.55273 0.63544 RFO step: Lambda=-5.40096124D-08. 1 2 0.00087455 0.00000055 0.00000039 0.00000023 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 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 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 3.46447 3.54467 2.78885 2.61845 2.66087 2.53767 2.67527 2.58310 2.58950 2.96166 2.09127 2.08423 2.96488 2.08277 2.08575 2.84199 2.09124 2.08271 2.69674 2.77592 2.78726 2.69283 2.69297 2.69191 2.68349 2.66679 2.06913 2.66248 2.06665 2.65585 2.06770 2.66590 2.06895 2.68377 2.07114 2.67465 2.06799 2.07159 2.07089 2.08045 2.08112 2.08108 1.79022 1.97962 2.41086 1.89168 1.83627 2.02670 1.77948 1.92942 1.94429 1.94975 1.96944 1.89060 1.85291 1.94496 1.90724 1.96320 1.91076 1.88431 1.78038 1.94992 1.96137 1.93753 1.96064 1.87495 1.95439 1.93406 2.39473 1.81540 2.13762 2.32655 1.92671 2.07677 2.27883 2.13134 2.11856 2.03287 2.07569 2.15030 2.05637 2.09032 2.11027 2.08212 2.08877 2.10086 2.09349 2.11543 2.06669 2.10100 2.11725 2.09515 2.07060 2.10014 2.08974 2.09331 2.09784 2.07323 2.11202 2.16285 2.01866 2.10166 2.16484 2.01736 2.10095 2.03554 2.16864 2.07898 1.83836 1.93347 1.93344 1.91094 1.91081 1.93432 3.12680 -0.00727 3.14045 1.07580 -1.07825 0.23592 -1.83921 2.34091 -2.84919 1.35886 -0.74421 -3.12125 0.02043 -0.01937 3.12231 3.11084 0.04944 0.02385 -3.03755 0.00562 -3.13610 0.01012 -3.09114 -0.00141 -3.13640 -0.00214 -3.13366 -0.38813 -2.53122 1.67100 1.67251 -0.47057 -2.55154 -2.47548 1.66462 -0.41635 0.39953 -1.67118 2.50292 2.53105 0.46033 -1.64875 -1.65727 2.55520 0.44612 -0.26650 2.87521 1.81300 -1.32848 -2.37040 0.77131 -0.02109 3.07406 3.02751 -0.16053 -0.68173 2.42787 2.56686 -0.60672 -0.45609 2.64110 2.73527 -0.45073 3.11515 -0.06016 0.00407 3.11194 -3.11863 0.01065 -0.00731 3.12197 3.12518 -0.00420 0.02560 -3.10378 -3.12465 -0.00409 -0.02700 3.09356 0.00031 3.13501 -3.10810 0.02659 0.00670 3.13776 -3.12264 0.00842 -0.00650 3.13725 3.12264 -0.01679 0.00929 3.13658 -3.11156 0.01573 3.13681 -0.01190 -0.00695 3.12753 -3.13876 0.01053 0.01746 -3.11643 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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0.00003 -0.00003 0.00003 -0.00003 -0.00002 -0.00011 0.00009 -0.00004 0.00002 0.00005 0.00005 -0.00006 0.00001 0.00001 -0.00007 0.00004 0.00004 0.00005 -0.00010 -0.00007 0.00002 0.00004 0.00004 -0.00007 0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00007 -0.00006 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00006 0.00003 0.00004 -0.00001 -0.00003 -0.00008 -0.00002 0.00014 -0.00001 -0.00053 -0.00072 -0.00050 -0.00046 -0.00038 -0.00013 -0.00018 -0.00018 0.00084 0.00080 0.00080 0.00045 0.00027 -0.00024 -0.00042 -0.00083 -0.00064 0.00011 0.00030 0.00026 0.00050 -0.00018 0.00002 -0.00008 -0.00010 0.00004 0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00008 0.00011 0.00013 0.00019 0.00030 0.00025 0.00018 0.00029 0.00024 0.00014 0.00025 0.00020 -0.00027 -0.00052 -0.00043 -0.00067 -0.00038 -0.00063 0.00004 -0.00019 -0.00019 -0.00042 0.00043 0.00034 0.00069 0.00060 -0.00043 -0.00044 -0.00018 -0.00019 -0.00005 0.00005 0.00004 0.00013 0.00002 0.00008 -0.00007 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00008 0.00006 -0.00009 0.00004 0.00004 0.00006 -0.00005 -0.00003 0.00003 0.00005 -0.00003 0.00000 0.00004 0.00014 0.00003 0.00014 0.00010 0.00013 -0.00003 0.00000 -0.00020 -0.00002 -0.00031 -0.00013 0.00014 -0.00005 0.00011 -0.00007 -0.00008 0.00008 0.00008 -0.00011 0.00006 0.00002 0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00007 -0.00018 -0.00002 -0.00002 0.00002 -0.00006 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00008 0.00000 -0.00005 0.00000 -0.00007 -0.00006 -0.00006 -0.00004 -0.00011 0.00009 0.00002 0.00009 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00007 -0.00009 0.00009 -0.00001 0.00003 0.00004 0.00005 0.00000 -0.00005 -0.00004 0.00002 -0.00003 0.00006 0.00000 -0.00008 0.00002 0.00003 -0.00005 0.00004 -0.00008 0.00004 0.00003 0.00007 -0.00010 0.00003 0.00003 -0.00006 -0.00003 0.00010 -0.00007 -0.00001 -0.00005 0.00006 0.00000 -0.00006 0.00007 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00003 0.00004 0.00011 -0.00019 0.00001 0.00004 -0.00001 0.00040 0.00023 -0.00129 -0.00138 -0.00132 -0.00011 -0.00016 -0.00017 0.00105 0.00100 0.00099 0.00055 0.00037 -0.00026 -0.00045 -0.00102 -0.00050 0.00010 0.00062 0.00030 0.00056 -0.00024 0.00027 -0.00005 -0.00003 0.00006 -0.00003 -0.00017 -0.00023 -0.00022 -0.00022 -0.00028 -0.00026 -0.00002 -0.00008 -0.00007 0.00037 0.00046 0.00041 0.00041 0.00051 0.00046 0.00040 0.00049 0.00044 -0.00045 -0.00070 -0.00060 -0.00085 -0.00053 -0.00079 0.00008 -0.00049 -0.00052 -0.00109 0.00066 0.00064 0.00136 0.00134 -0.00097 -0.00104 -0.00035 -0.00043 -0.00003 0.00002 -0.00002 0.00004 0.00004 0.00004 0.00003 0.00002 -0.00029 -0.00023 -0.00021 -0.00015 0.00026 0.00044 0.00019 0.00037 0.00003 0.00001 -0.00003 -0.00005 -0.00005 0.00004 -0.00005 0.00005 0.00001 0.00000 -0.00005 -0.00006 0.00003 0.00017 -0.00014 0.00000 0.00006 0.00022 0.00007 0.00023 -0.00007 -0.00024 -0.00021 -0.00038 3.46438 3.54475 2.78892 2.61834 2.66094 2.53769 2.67528 2.58310 2.58955 2.96164 2.09126 2.08421 2.96486 2.08275 2.08577 2.84196 2.09124 2.08269 2.69668 2.77574 2.78724 2.69282 2.69299 2.69185 2.68350 2.66678 2.06915 2.66243 2.06665 2.65589 2.06770 2.66586 2.06896 2.68373 2.07114 2.67466 2.06800 2.07158 2.07088 2.08043 2.08107 2.08108 1.79029 1.97963 2.41081 1.89168 1.83620 2.02664 1.77942 1.92938 1.94418 1.94984 1.96946 1.89069 1.85289 1.94498 1.90724 1.96325 1.91073 1.88429 1.78031 1.94983 1.96146 1.93752 1.96067 1.87499 1.95444 1.93406 2.39468 1.81536 2.13764 2.32651 1.92677 2.07677 2.27874 2.13136 2.11859 2.03282 2.07573 2.15022 2.05641 2.09034 2.11034 2.08202 2.08880 2.10089 2.09343 2.11540 2.06679 2.10093 2.11725 2.09510 2.07066 2.10013 2.08967 2.09338 2.09783 2.07327 2.11200 2.16288 2.01867 2.10162 2.16486 2.01734 2.10094 2.03548 2.16868 2.07900 1.83840 1.93358 1.93325 1.91095 1.91085 1.93431 3.12719 -0.00705 3.13917 1.07442 -1.07957 0.23581 -1.83937 2.34073 -2.84814 1.35986 -0.74322 -3.12070 0.02079 -0.01963 3.12186 3.10981 0.04894 0.02395 -3.03693 0.00592 -3.13553 0.00989 -3.09087 -0.00146 -3.13643 -0.00208 -3.13369 -0.38831 -2.53145 1.67078 1.67230 -0.47084 -2.55180 -2.47550 1.66454 -0.41641 0.39990 -1.67072 2.50334 2.53146 0.46084 -1.64829 -1.65687 2.55569 0.44656 -0.26695 2.87451 1.81240 -1.32933 -2.37093 0.77053 -0.02101 3.07357 3.02699 -0.16162 -0.68107 2.42851 2.56822 -0.60539 -0.45706 2.64005 2.73492 -0.45116 3.11512 -0.06014 0.00405 3.11198 -3.11859 0.01069 -0.00728 3.12200 3.12490 -0.00443 0.02539 -3.10393 -3.12439 -0.00365 -0.02681 3.09393 0.00034 3.13501 -3.10813 0.02654 0.00664 3.13780 -3.12269 0.00847 -0.00649 3.13725 3.12259 -0.01685 0.00932 3.13675 -3.11170 0.01573 3.13687 -0.01168 -0.00688 3.12776 -3.13882 0.01030 0.01725 -3.11681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.003958 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 22 22 22 21 22 5 8 9 8 10 19 20 6 23 24 7 25 26 8 27 28 10 11 12 13 14 15 16 19 29 20 30 17 31 18 32 21 33 21 34 35 36 37 38 39 1.8333 1.8758 1.4758 1.3856 1.4081 1.3429 1.4157 1.3669 1.3703 1.5672 1.1067 1.1029 1.5689 1.1022 1.1037 1.5039 1.1066 1.1021 1.4271 1.469 1.475 1.425 1.4251 1.4245 1.42 1.4112 1.0949 1.4089 1.0936 1.4054 1.0942 1.4107 1.0948 1.4202 1.096 1.4154 1.0943 1.0962 1.0959 1.1009 1.1013 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 5 5 8 8 19 2 2 2 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 2 2 3 2 2 10 3 3 9 9 9 13 10 10 15 11 11 19 11 11 20 12 12 17 12 12 18 15 15 21 16 16 21 4 4 13 4 4 14 1 1 17 1 1 1 37 37 38 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 9 9 10 20 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 3 7 7 10 11 11 9 12 12 13 14 14 15 16 16 19 29 29 20 30 30 17 31 31 18 32 32 21 33 33 21 34 34 13 35 35 14 36 36 17 18 18 37 38 39 38 39 39 102.5718 113.424 138.1319 108.3851 105.2103 116.1215 101.9566 110.5478 111.3995 111.7125 112.8405 108.3236 106.1639 111.4378 109.2766 112.4832 109.4782 107.9627 102.0083 111.7225 112.378 111.0123 112.3365 107.4266 111.9785 110.8134 137.2081 104.0149 122.4764 133.3012 110.3925 118.9901 130.5671 122.1169 121.3844 116.4751 118.9284 123.2034 117.8214 119.7663 120.9093 119.2966 119.6778 120.3702 119.9482 121.2051 118.4127 120.3784 121.3097 120.0431 118.6365 120.329 119.7331 119.9378 120.1975 118.7875 121.0098 123.922 115.6605 120.4164 124.036 115.586 120.3754 116.6279 124.2542 119.1165 105.3304 110.7795 110.778 109.489 109.4813 110.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 21 21 21 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 8 8 20 20 19 19 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 2 2 11 11 2 2 10 10 3 3 9 9 9 9 14 14 9 9 13 13 10 10 16 16 10 10 15 15 11 11 29 29 11 11 30 30 12 12 31 31 12 12 32 32 15 15 33 33 16 16 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 21 21 22 22 22 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 10 10 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 17 18 37 38 39 6 23 24 6 23 24 3 7 3 7 10 11 10 11 2 7 9 12 13 35 14 36 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 2 3 2 3 2 3 3 12 3 12 13 14 13 14 15 16 15 16 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 4 35 4 35 4 36 4 36 21 33 21 33 21 34 21 34 1 18 1 18 1 17 1 179.1524 -0.4166 179.9347 61.6387 -61.7791 13.5174 -105.3787 134.1242 -163.2468 77.857 -42.6401 -178.8345 1.1704 -1.1097 178.8953 178.2378 2.8325 1.3665 -174.0388 0.3217 -179.6851 0.5801 -177.1093 -0.0806 -179.7024 -0.1226 -179.5455 -22.2385 -145.028 95.7414 95.8279 -26.9616 -146.1922 -141.8348 95.3757 -23.855 22.8916 -95.7518 143.407 145.0184 26.375 -94.4663 -94.9544 146.4022 25.561 -15.2696 164.7372 103.8772 -76.116 -135.8138 44.1929 -1.2085 176.1307 173.4634 -9.1974 -39.0603 139.1066 147.0703 -34.7627 -26.1321 151.3236 156.7194 -25.8248 178.4849 -3.4471 0.2331 178.301 -178.6844 0.6103 -0.4188 178.8759 179.0599 -0.2406 1.4669 -177.8336 -179.0293 -0.2343 -1.5471 177.2479 0.018 179.6226 -178.0812 1.5234 0.3836 179.7803 -178.9141 0.4826 -0.3726 179.751 178.9142 -0.9622 0.5324 179.7128 -178.2792 0.9012 179.7259 -0.6819 -0.398 179.1943 -179.8375 0.6035 1.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2776999999998 AuxInfo=1/0/N:22,6,7,15,16,17,18,13,14,19,20,5,12,11,21,8,10,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s3s7;s2;s3s9;s9;s10;s11;s11;s12;s12;s15;s16;s4s13;s4s14;s1s17s18;s1;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.072494 0.000000 6.859863 2.209298 0.000000 7.907590 5.118061 6.495776 0.000000 9.466127 1.446378 3.511434 5.404882 0.000000 10.223439 2.318955 3.639798 6.899285 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8.063808 6.273186 8.932485 7.354144 1.096236 3.301410 8.628593 9.830409 4.709075 4.533171 6.960707 6.923081 7.742374 8.271979 2.502141 4.949353 8.571998 5.301784 9.990590 7.333995 0.000000 7.536864 5.842686 6.677783 2.091819 6.488320 7.807262 8.127835 6.862936 4.698316 5.364973 3.448128 5.283821 3.853892 2.178870 6.321501 4.697225 6.769489 5.280304 3.299886 1.095868 6.308720 7.242279 6.840531 5.996657 8.672091 7.837390 8.842893 8.718670 4.946570 2.509033 7.002371 4.167207 7.708761 5.235979 4.172916 0.000000 2.412981 10.085674 8.914075 9.422916 11.481415 12.332823 11.534550 10.091982 8.808133 7.979926 8.770833 6.533990 9.736435 8.063318 6.282581 5.604508 5.075996 4.199056 9.995301 8.443422 3.835697 1.100929 11.747697 11.756739 13.262911 12.677579 11.814883 11.868727 10.419663 7.449271 7.231576 6.137464 5.284931 3.690755 10.855311 8.160993 0.000000 2.489384 8.778289 7.884757 7.681999 10.119667 11.080516 10.448432 8.961045 7.432653 6.781717 7.219886 5.405290 8.164029 6.400021 5.431320 4.334435 4.461863 3.020942 8.331220 6.688032 3.101052 1.101281 10.404632 10.289196 12.027642 11.384546 10.821405 10.846081 8.928969 5.822681 6.462679 4.745500 4.970563 2.373595 9.207414 6.369557 1.798295 0.000000 2.489351 8.797402 7.749724 8.315877 10.158844 11.068033 10.292515 8.858372 7.543133 6.783373 7.522167 5.412789 8.384830 7.013677 5.427937 4.341257 4.455258 3.028097 8.714289 7.458755 3.102305 1.101262 10.312629 10.502757 11.934171 11.523517 10.484047 10.740447 8.971168 6.556864 6.450838 4.743607 4.956920 2.375519 9.524039 7.375295 1.798193 1.813305 0.000000 0.3854172 0.1490053 0.1110266 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= 250 250 250 251 253 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12384 LenP2D= 39035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1256.84077594330 -1256.92580675605 -0.085030812751 -1257.09421282315 -0.168406067100 -1256.60016621652 0.494046606634 -1257.09203440784 -0.491868191327 -1257.15070768500 -0.058673277154 -1257.15096565433 -0.000257969335 -1257.15103157281 -0.000065918479 -1257.15104195123 -0.000010378422 -1257.15104239496 -0.000000443724 -1257.15104259042 -0.000000195460 -1257.15104287470 -0.000000284285 -1257.15104320923 -0.000000334524 -1257.15104324929 -0.000000040064 -1257.15104325017 -0.000000000882 -1257.15104325031 -0.000000000144 -1257.15104325036 -0.000000000046 -1257.15104325 17 1.253694504702e+03 -6.537251149664e+03 2.229488582423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00237979e+00 -5.18263512e-01 -3.09220906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 7 7 7 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 -0.026896166 0.023623257 0.018012965 0.040414472 -0.000768859 0.003168891 -0.025496523 0.020606692 0.000451221 -0.001884825 -0.011641485 0.000482243 0.002831101 -0.004975757 -0.002596085 0.009759748 0.003457900 0.004741984 0.009864814 0.002739562 -0.000632679 0.021973125 0.013364126 0.000437796 -0.017843453 0.001130773 -0.001087584 -0.009964784 0.000088952 -0.000166902 0.000268610 0.011554000 -0.000214036 -0.009957474 0.001286342 0.001216191 0.000084223 0.000173984 -0.010748243 0.001224397 0.001098283 0.010712155 -0.002647647 0.001531722 0.007828786 -0.004671716 -0.001363163 -0.008843156 -0.001579756 0.001295035 0.013058598 0.001831035 0.000175148 -0.011720537 -0.003091235 -0.017498572 -0.010877385 -0.002215318 -0.017428738 0.011635872 0.001201468 -0.004270863 -0.002981504 0.000903445 -0.017968285 -0.010666626 0.007553189 -0.007311699 -0.005018317 0.004990067 -0.007394227 0.000843540 0.004483228 -0.000723944 -0.002780529 0.001303481 -0.000108436 0.004177683 0.002321936 0.006337437 -0.005837468 0.000235690 0.006293256 0.001049621 -0.000007866 0.004278342 -0.004322785 0.000283574 0.004453335 0.004096382 0.004722324 0.000834481 0.003068356 0.004551317 0.000879752 -0.003501303 -0.005474533 -0.001084015 0.003259909 -0.005497731 0.000291058 -0.003528834 -0.001087120 -0.004119459 -0.006882653 -0.000483998 -0.003851596 0.007109286 -0.005764182 0.001574412 0.001526782 0.002632617 -0.004997744 0.001645816 0.001130466 -0.001561006 -0.006117450 0.040414472 0.008758191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.19107427422 -1257.19109550887 -0.000021234647 -1257.19109552358 -0.000000014712 -1257.19109560363 -0.000000080048 -1257.19109564637 -0.000000042735 -1257.19109565044 -0.000000004075 -1257.19109565053 -0.000000000090 -1257.19109565055 -0.000000000018 -1257.19109565 8 1.251858502078e+03 -6.447710461844e+03 2.185747685489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.087686 -14.061425 -13.999090 -13.987969 -9.964092 -9.962162 -9.949458 -9.946465 -9.939777 -9.937545 -9.935606 -9.933836 -9.929120 -9.925959 -9.923932 -9.922102 -9.918185 -9.912425 -9.905904 -9.904160 -9.903166 -9.898469 -7.688764 -5.712241 -5.706863 -5.697860 -0.951145 -0.864929 -0.829131 -0.782114 -0.769726 -0.733920 -0.728464 -0.696160 -0.687754 -0.674718 -0.665310 -0.652310 -0.602503 -0.585862 -0.576599 -0.561269 -0.549010 -0.543287 -0.511031 -0.505233 -0.486137 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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 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|38 H 1S|2S|39 H 1S|2S 0.74105 1.22734 0.97790 1.00779 1.07977 0.85481 1.79041 1.80005 1.80481 0.21211 0.21081 0.21021 0.59755 0.71867 0.77759 0.36487 0.64429 0.77781 1.15924 0.83093 0.83316 0.70713 0.97436 0.99878 1.10751 0.11556 0.12600 0.40851 1.15980 0.83024 0.88553 0.77489 0.94481 1.06955 0.89622 0.00066 0.22343 0.28984 1.15982 0.83030 0.89523 0.74684 0.87195 1.16048 0.87398 0.08984 0.28546 0.08885 1.17433 0.81428 0.73569 0.63779 0.74423 0.93465 0.95286 0.05656 0.12703 0.19690 1.17431 0.81425 0.72489 0.64476 0.90094 0.82254 0.92860 0.15554 0.06193 0.23300 1.17423 0.81424 0.72195 0.66053 0.83773 0.90412 0.94556 0.08075 0.13683 0.23662 1.17439 0.81412 0.77598 0.30388 0.91579 0.80912 0.82912 0.01335 0.04135 0.20544 1.17425 0.81392 0.74646 0.36467 0.80710 0.91117 0.88676 -0.03674 -0.10481 0.23139 1.17434 0.81383 0.75253 0.48474 0.92111 0.83488 0.82894 -0.08216 0.04454 0.25147 1.17437 0.81384 0.75578 0.44559 0.85081 0.90308 0.84361 0.03927 -0.10879 -0.02859 1.17432 0.81382 0.75090 0.46608 0.89808 0.87829 0.83715 -0.10589 -0.06295 0.01766 1.17435 0.81398 0.74893 0.55477 0.85388 0.92281 0.84741 0.20216 0.00473 0.18631 1.17437 0.81393 0.75131 0.56907 0.84904 0.92089 0.84834 0.18446 0.02133 0.20919 1.17439 0.81396 0.75309 0.56341 0.92542 0.87070 0.81224 0.06422 0.19673 0.21538 1.17437 0.81390 0.74810 0.58213 0.91848 0.86890 0.82724 0.07960 0.18108 0.21811 1.17436 0.81407 0.74903 0.54288 0.91826 0.86947 0.83147 -0.00016 0.14237 0.19372 1.17434 0.81404 0.74684 0.53743 0.91981 0.87013 0.83549 -0.05825 0.15533 0.17555 1.17443 0.81415 0.76530 0.51324 0.82546 0.91841 0.83700 0.17343 0.17358 0.17308 1.17443 0.81416 0.76734 0.49960 0.83312 0.92126 0.82528 0.18103 0.16615 0.16632 1.17445 0.81397 0.74197 0.67826 0.83417 0.88506 0.84491 -0.00793 0.10495 0.16358 1.17426 0.81437 0.72390 0.81704 0.92952 0.86354 0.90440 0.24824 0.18056 0.20957 0.51462 0.25400 0.51291 0.23472 0.51369 0.24816 0.51400 0.24318 0.50996 0.24688 0.51013 0.23647 0.51576 0.26316 0.51223 0.22169 0.51200 0.21809 0.51633 0.23399 0.51453 0.24658 0.51727 0.24521 0.51693 0.24478 0.51642 0.24146 0.50568 0.23331 0.50713 0.22810 0.50701 0.22752 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 S N N N 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 0.202183 -0.261162 -0.074957 -0.002749 -0.374311 -0.460755 -0.512556 0.117464 0.205831 -0.024219 0.311029 0.332530 -0.309322 -0.341935 -0.389545 -0.411877 -0.235464 -0.170702 -0.368079 -0.348695 -0.233395 -0.865407 0.231378 0.252365 0.238155 0.242817 0.243165 0.253400 0.221073 0.266075 0.269913 0.249674 0.238891 0.237522 0.238292 0.242123 0.261013 0.264771 0.265468 0.00000 1.54666546e+00 1.58593925e-01 -4.47398770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9312 0.4031 -1.1372 4.1122 -103.8633 -155.7190 -134.1540 16.3068 0.8930 0.9676 27.3821 -24.4736 -2.9085 16.3068 0.8930 0.9676 167.6734 99.6061 -20.9987 39.3481 -23.0960 -54.8828 57.5752 -3.0021 14.7354 2.3057 -7884.7631 -4019.4919 -515.8806 678.2308 481.2244 422.3074 -331.2458 305.7409 -273.0391 -2008.5595 -1562.6193 -607.4340 -46.3334 32.0939 69.9757 0 -1257.1910957 9.878E-9 1.989E-5 20.3579387,-18.1955207,-2.162418,12.1236728,0.6639486,0.7194232 C01 [X(C18H17N3S1)] 1.5466655 0.1585939 -0.4473988 @ 0.000039777 0.000028673 0.000003618 0.000017858 0.000080260 -0.000034605 0.000007491 0.000046321 -0.000004517 0.000008237 -0.000004468 -0.000013413 0.000031939 -0.000024957 -0.000000356 -0.000012642 0.000000930 -0.000016613 -0.000001036 0.000005987 0.000038245 -0.000002873 -0.000063761 -0.000017211 -0.000073161 0.000008203 -0.000038201 0.000025768 -0.000069180 0.000047432 0.000014842 -0.000001575 0.000020863 -0.000009102 0.000002516 -0.000009413 -0.000015265 0.000010801 0.000017770 0.000001655 -0.000007317 -0.000002754 0.000027687 -0.000017343 -0.000008497 -0.000000591 0.000010309 -0.000013838 -0.000030992 -0.000002614 0.000007755 0.000010121 0.000019054 0.000012286 0.000000397 -0.000000240 0.000010112 -0.000003714 0.000027228 0.000021838 -0.000006846 -0.000020123 -0.000022738 -0.000029999 -0.000033371 -0.000011591 -0.000008085 0.000000925 0.000003613 -0.000011836 0.000005556 0.000003664 -0.000004406 -0.000001545 0.000004619 0.000004985 -0.000000423 0.000001835 0.000004055 -0.000012059 -0.000011605 -0.000006261 -0.000002182 -0.000013798 0.000006266 0.000001420 -0.000000427 0.000001169 -0.000000430 -0.000001831 -0.000010592 0.000002584 0.000003593 -0.000000138 -0.000001806 0.000009320 0.000009135 0.000004069 -0.000002367 0.000000413 -0.000006444 0.000005888 -0.000001963 0.000000644 0.000005134 0.000002959 0.000000941 -0.000001757 0.000011606 -0.000002510 0.000006228 0.000001146 0.000009516 -0.000007262 0.000001994 0.000006410 0.000008980 290.2776999999998 AuxInfo=1/0/N:22,6,7,15,16,17,18,13,14,19,20,5,12,11,21,8,10,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s3s7;s2;s3s9;s9;s10;s11;s11;s12;s12;s15;s16;s4s13;s4s14;s1s17s18;s1;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000129723 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2776999999998 0 1 AuxInfo=1/0/N:22,6,7,15,16,17,18,13,14,19,20,5,12,11,21,8,10,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s3s7;s2;s3s9;s9;s10;s11;s11;s12;s12;s15;s16;s4s13;s4s14;s1s17s18;s1;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15798.inp" -scrdir="/scratch/" chk=000129723-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 000129723 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 32 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000043 0.041886 0.011883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.845900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.9131658501 262 608 262 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 290.2776999999998 AuxInfo=1/0/N:22,6,7,15,16,17,18,13,14,19,20,5,12,11,21,8,10,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s3s7;s2;s3s9;s9;s10;s11;s11;s12;s12;s15;s16;s4s13;s4s14;s1s17s18;s1;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.377199 0.000000 6.907661 2.261869 0.000000 8.782449 5.237769 6.648614 0.000000 9.833440 1.475793 3.589080 5.526468 0.000000 10.482076 2.364858 3.717136 7.020180 1.567243 0.000000 9.557874 2.379626 2.651249 7.589191 2.507369 1.568948 0.000000 8.170419 1.385623 1.342877 6.498611 2.392433 2.388556 1.503918 0.000000 7.218421 1.408074 2.334221 4.352015 2.693618 3.756403 3.620330 2.265693 0.000000 6.163977 2.234370 1.415690 5.435144 3.708258 4.357361 3.693512 2.192043 1.427056 0.000000 7.495475 2.522252 3.780804 2.883319 3.306073 4.672063 4.892526 3.666491 1.468953 2.658893 0.000000 4.691387 3.689744 2.490717 5.767277 5.154759 5.823480 5.055931 3.584360 2.636225 1.474952 3.398654 0.000000 8.664125 3.088242 4.816420 2.452140 3.307633 4.856793 5.385983 4.413469 2.532615 3.861748 1.424986 4.678417 0.000000 6.925855 3.725574 4.548488 2.454392 4.565815 5.836753 6.008391 4.702785 2.523677 3.264599 1.425059 3.501044 2.423216 0.000000 4.104291 4.671659 2.904988 7.057730 6.136786 6.523786 5.531285 4.202895 3.843634 2.497464 4.725395 1.424499 6.051769 4.698809 0.000000 4.176579 4.500121 3.763377 5.240526 5.879008 6.800749 6.191501 4.700362 3.222526 2.546752 3.439456 1.420042 4.560241 3.279464 2.435963 0.000000 2.777028 6.017303 4.290903 7.752835 7.489125 7.926431 6.918916 5.597709 5.069510 3.798574 5.745852 2.465540 7.056806 5.484435 1.405416 2.816097 0.000000 2.878430 5.889868 4.919692 6.141284 7.283884 8.161878 7.464202 5.986653 4.619811 3.836278 4.745695 2.467544 5.828195 4.329533 2.818712 1.410734 2.444661 0.000000 9.201869 4.456049 6.139839 1.366918 4.545366 6.095612 6.748442 5.791100 3.813635 5.073279 2.453328 5.677087 1.411207 2.761369 7.048886 5.306264 7.909686 6.403604 0.000000 7.657448 4.898999 5.937948 1.370307 5.490495 6.869545 7.233007 6.003262 3.805110 4.650619 2.450321 4.791686 2.758414 1.408923 5.975080 4.300139 6.603861 5.134838 2.322835 0.000000 1.833316 6.544247 5.143081 7.357327 8.000722 8.667061 7.789531 6.373192 5.396567 4.334761 5.764270 2.860621 6.972078 5.336810 2.451106 2.449905 1.420192 1.415364 7.638014 6.244429 0.000000 1.875762 8.999051 7.888290 8.433692 10.387881 11.260065 10.492959 9.039247 7.715925 6.914004 7.683130 5.482667 8.655039 7.016210 5.339126 4.510095 4.230277 3.109332 8.956361 7.452242 2.894227 0.000000 10.228105 2.132863 4.177809 5.600932 1.106653 2.228049 3.076870 3.036707 3.167269 4.228434 3.607419 5.614695 3.239620 4.981406 6.698069 6.172030 8.008097 7.577424 4.437672 5.779677 8.405270 10.649041 0.000000 10.181883 2.140608 4.306007 4.997288 1.102927 2.239338 3.409960 3.223243 3.013957 4.204684 3.208319 5.580177 3.078937 4.296471 6.601830 6.209919 7.918694 7.598847 4.094868 5.037306 8.366733 10.665715 1.791249 0.000000 11.444385 3.277761 4.642715 7.695222 2.221183 1.102155 2.235822 3.310751 4.677165 5.322223 5.506638 6.787321 5.469024 6.744222 7.507144 7.714994 8.905028 9.086861 6.654895 7.694564 9.628335 12.185729 2.427177 2.834138 0.000000 10.769653 2.911472 4.136647 7.209766 2.194675 1.103734 2.198793 2.927968 4.172277 4.751354 4.997069 6.176068 5.282917 5.982382 6.775436 7.214540 8.171391 8.545179 6.419164 6.982546 8.976957 11.617743 3.066430 2.397903 1.784180 0.000000 9.878923 3.018832 3.126830 8.174773 3.076416 2.229676 1.106637 2.163317 4.206654 4.210669 5.482429 5.494802 5.845883 6.693500 5.966023 6.559522 7.304005 7.803208 7.232021 7.903137 8.140246 10.782386 3.286740 4.105541 2.445011 3.070525 0.000000 9.764549 3.231596 2.999262 8.369036 3.412881 2.234485 1.102124 2.176305 4.352240 4.207155 5.659862 5.454080 6.289401 6.633398 5.674050 6.718221 7.034533 7.908565 7.626329 7.899369 8.056627 10.860654 4.104449 4.156742 2.836471 2.400317 1.780409 0.000000 9.288837 2.901985 4.820981 3.421478 2.810392 4.358420 4.964067 4.207004 2.785881 4.114200 2.198281 5.112183 1.094938 3.432803 6.468172 5.119552 7.556675 6.440856 2.168550 3.851670 7.556570 9.329337 2.421720 2.776407 4.799397 4.949222 5.273348 5.960710 0.000000 6.151640 4.011809 4.316708 3.427485 5.050654 6.127206 6.095518 4.720778 2.760516 3.039790 2.191505 2.977191 3.428266 1.093624 3.962707 2.882087 4.662566 3.786614 3.853935 2.172440 4.594220 6.424281 5.610591 4.858460 7.122430 6.186598 6.836481 6.573491 4.362691 0.000000 4.950435 4.584946 2.554141 7.668382 5.987751 6.113974 4.999298 3.845862 4.055547 2.678817 5.148066 2.170188 6.470289 5.261629 1.094181 3.423463 2.174343 3.912676 7.569170 6.607482 3.444992 6.336158 6.641647 6.503523 7.092059 6.291869 5.465102 4.958449 6.792172 4.536176 0.000000 5.038690 4.303181 4.111927 4.391209 5.542583 6.660630 6.253660 4.790230 2.977786 2.790616 2.837879 2.184479 3.738363 2.780936 3.435615 1.094843 3.910412 2.160855 4.388689 3.638735 3.431931 5.039424 5.695820 5.811361 7.509141 7.139202 6.589910 6.925659 4.316082 2.753589 4.336715 0.000000 2.872734 6.829650 4.928440 8.782434 8.287093 8.571407 7.467641 6.256297 5.992693 4.665899 6.747937 3.453905 8.084157 6.473454 2.168941 3.912059 1.096002 3.439932 8.957924 7.597009 2.184439 4.614229 8.857950 8.736717 9.548048 8.757841 7.843975 7.440242 8.565689 5.592907 2.502389 5.006299 0.000000 3.065990 6.612019 5.869096 6.091544 7.936818 8.939363 8.334603 6.852191 5.289842 4.706748 5.165720 3.446475 6.078329 4.649478 3.912697 2.162089 3.446123 1.094335 6.453552 5.187091 2.190148 2.601862 8.135785 8.198476 9.830405 9.356332 8.640646 8.852419 6.730067 4.247223 5.006473 2.462477 4.358559 0.000000 10.170971 5.167005 6.996304 2.089971 5.008790 6.555165 7.342003 6.526959 4.709507 6.011294 3.451229 6.671990 2.181670 3.857253 8.063808 6.273186 8.932485 7.354144 1.096235 3.301409 8.628593 9.830409 4.709075 4.533171 6.960707 6.923081 7.742375 8.271979 2.502141 4.949353 8.571998 5.301784 9.990590 7.333994 0.000000 7.536864 5.842687 6.677783 2.091819 6.488320 7.807263 8.127835 6.862936 4.698316 5.364973 3.448128 5.283821 3.853892 2.178870 6.321502 4.697225 6.769489 5.280305 3.299886 1.095868 6.308719 7.242279 6.840531 5.996657 8.672091 7.837390 8.842893 8.718669 4.946570 2.509033 7.002371 4.167207 7.708761 5.235979 4.172916 0.000000 2.412981 10.085674 8.914074 9.422917 11.481414 12.332823 11.534550 10.091982 8.808133 7.979926 8.770833 6.533990 9.736436 8.063318 6.282582 5.604508 5.075996 4.199056 9.995302 8.443422 3.835697 1.100929 11.747697 11.756738 13.262911 12.677579 11.814882 11.868727 10.419664 7.449271 7.231576 6.137464 5.284931 3.690755 10.855311 8.160994 0.000000 2.489384 8.778290 7.884757 7.682000 10.119666 11.080516 10.448433 8.961045 7.432652 6.781717 7.219886 5.405289 8.164029 6.400021 5.431321 4.334435 4.461862 3.020942 8.331220 6.688031 3.101052 1.101281 10.404632 10.289195 12.027641 11.384545 10.821405 10.846081 8.928969 5.822681 6.462678 4.745500 4.970564 2.373595 9.207414 6.369558 1.798295 0.000000 2.489351 8.797402 7.749723 8.315877 10.158844 11.068033 10.292516 8.858373 7.543133 6.783373 7.522166 5.412788 8.384830 7.013677 5.427937 4.341257 4.455257 3.028096 8.714289 7.458754 3.102305 1.101261 10.312629 10.502756 11.934171 11.523517 10.484047 10.740447 8.971168 6.556864 6.450837 4.743607 4.956920 2.375519 9.524039 7.375296 1.798193 1.813304 0.000000 C18H17N3S 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 0 290.2776999999998 AuxInfo=1/0/N:22,6,7,15,16,17,18,13,14,19,20,5,12,11,21,8,10,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:39SNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2s3s7;s2;s3s9;s9;s10;s11;s11;s12;s12;s15;s16;s4s13;s4s14;s1s17s18;s1;s5;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3854172 0.1490053 0.1110266 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= 14535 NPrTT= 73665 LenC2= 12384 LenP2D= 39035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1256.88552426494 -1256.94013239582 -0.054608130877 -1257.11896069519 -0.178828299374 -1257.12169942471 -0.002738729521 -1257.18830286992 -0.066603445203 -1257.19069868941 -0.002395819497 -1257.19092550271 -0.000226813293 -1257.19099783675 -0.000072334048 -1257.19100790172 -0.000010064966 -1257.19101442585 -0.000006524132 -1257.19101441498 0.000000010873 -1257.19101468695 -0.000000271976 -1257.19101487454 -0.000000187586 -1257.19101490805 -0.000000033504 -1257.19101490954 -0.000000001491 -1257.19101490958 -0.000000000040 -1257.19101490959 -0.000000000009 -1257.19101490956 0.000000000025 -1257.19101491 18 1.251858904006e+03 -6.447711289650e+03 2.185748204884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629074. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 8.45D+02 1.71D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.93D+02 1.60D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.34D+00 1.07D-01. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.33D-03 3.31D-03. 91 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.56D-07 5.22D-05. 14 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.37D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.60D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.967 1.142 270.360 16.386 -12.088 130.379 615.982 -23.332 558.120 58.561 -40.114 240.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3925.300S Wed Jul 5 07:04:18 2017 -88.08768 -14.06143 -13.99908 -13.98797 -9.96409 -9.96215 -9.94946 -9.94645 -9.93976 -9.93754 -9.93560 -9.93384 -9.92912 -9.92596 -9.92393 -9.92209 -9.91818 -9.91242 -9.90590 -9.90416 -9.90316 -9.89846 -7.68876 -5.71223 -5.70685 -5.69785 -0.95114 -0.86492 -0.82913 -0.78211 -0.76972 -0.73392 -0.72846 -0.69616 -0.68775 -0.67471 -0.66531 -0.65231 -0.60250 -0.58586 -0.57660 -0.56127 -0.54901 -0.54328 -0.51103 -0.50523 -0.48613 -0.46454 -0.45150 -0.43710 -0.43265 -0.42325 -0.40812 -0.40502 -0.39638 -0.39343 -0.38769 -0.38695 -0.38521 -0.38210 -0.37071 -0.36482 -0.36301 -0.35628 -0.34271 -0.33867 -0.33218 -0.32632 -0.31740 -0.31375 -0.29962 -0.28097 -0.27386 -0.26453 -0.24484 -0.23511 -0.22384 -0.21895 -0.20407 -0.20193 -0.17103 -0.08044 -0.05445 -0.03649 -0.03287 -0.00894 0.00465 0.03168 0.03338 0.05699 0.06278 0.07020 0.07963 0.09548 0.09953 0.10812 0.11409 0.11685 0.11882 0.12555 0.13636 0.13667 0.14496 0.14688 0.15007 0.15421 0.15998 0.16115 0.16794 0.17275 0.17784 0.18056 0.18871 0.20212 0.20266 0.20618 0.21341 0.21587 0.22139 0.23415 0.24427 0.24481 0.24881 0.25348 0.25614 0.26235 0.26984 0.27592 0.27791 0.28333 0.28825 0.29353 0.30497 0.30742 0.31841 0.32344 0.32438 0.32929 0.33397 0.34043 0.34223 0.35012 0.35242 0.36124 0.36604 0.37283 0.38042 0.38236 0.38729 0.38986 0.39134 0.40105 0.40838 0.41288 0.41944 0.42525 0.42907 0.43074 0.43890 0.44754 0.45011 0.45691 0.47343 0.48332 0.49299 0.49719 0.50542 0.51479 0.51947 0.52295 0.53780 0.54430 0.55936 0.56410 0.58352 0.60118 0.60847 0.61577 0.62691 0.63063 0.63913 0.64262 0.65695 0.66169 0.66823 0.67991 0.69592 0.70684 0.71894 0.74185 0.76386 0.79577 0.80090 0.81015 0.84958 0.85581 0.86060 0.87116 0.89128 0.89458 0.91739 0.92632 0.93658 0.94343 0.95432 0.96206 0.98490 0.99036 1.01838 1.02995 1.03256 1.04849 1.05207 1.06373 1.07230 1.08140 1.08449 1.10598 1.12477 1.13550 1.16516 1.17564 1.19272 1.20747 1.21766 1.23354 1.26689 1.30889 1.32436 1.37271 1.38221 1.39279 1.47120 1.48431 1.49730 1.54378 5.12701 5.14575 5.23912 7.44715 22.30293 22.44037 22.44964 22.50285 22.51350 22.52386 22.53938 22.57887 22.58793 22.59750 22.63170 22.64436 22.67257 22.68813 22.72829 22.73586 22.75576 22.79951 31.48829 31.51083 31.58270 191.70140 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 S N N N 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 0.202120 -0.261209 -0.075061 -0.002772 -0.374330 -0.460686 -0.512582 0.117557 0.206025 -0.024060 0.311086 0.332482 -0.309392 -0.342157 -0.389597 -0.412022 -0.235520 -0.170608 -0.368032 -0.348616 -0.233249 -0.865410 0.231369 0.252359 0.238148 0.242806 0.243173 0.253397 0.221056 0.266150 0.269898 0.249728 0.238901 0.237462 0.238276 0.242085 0.261010 0.264757 0.265458 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 S N N N C C C C C C C C C C C C C C C C C C 0.202120 -0.261209 -0.075061 -0.002772 0.109398 0.020269 -0.016011 0.117557 0.206025 -0.024060 0.311086 0.332482 -0.088336 -0.076008 -0.119699 -0.162293 0.003380 0.066854 -0.129756 -0.106531 -0.233249 -0.074186 0.00000 -1.55546171e+00 -2.36434400e-01 -3.77421665e-01 3.60967371e+02 1.14239184e+00 2.70360186e+02 1.63858828e+01 -1.20884345e+01 1.30379453e+02 -7.1304 -5.7806 -0.0021 -0.0008 0.0008 4.9337 26.4904 32.5051 45.8772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4447 32.4957 45.8321 51.2744 72.3462 87.2135 102.0285 116.9810 156.8769 169.5729 199.6696 207.4635 219.1066 232.8600 252.6871 286.6664 321.2615 337.3790 371.9979 386.7335 396.6535 408.4067 454.8829 506.2037 527.9274 594.8468 621.3546 634.8900 651.9309 659.1446 670.1491 672.2497 699.8405 708.5797 731.2369 742.4748 746.5573 792.4550 826.0049 831.3223 841.8979 855.8369 882.0916 898.4294 911.7917 954.5027 957.0751 959.9257 964.0115 965.9127 974.5697 979.3083 987.5577 1004.0394 1017.1569 1061.3547 1067.9492 1072.6505 1084.6816 1091.4315 1105.3637 1123.3824 1160.0657 1190.9040 1199.8751 1201.5268 1212.6391 1223.7620 1272.6325 1286.8154 1287.8055 1302.2826 1306.4108 1323.8506 1333.2857 1347.5794 1353.7836 1393.0351 1395.4850 1410.0329 1412.6062 1448.1072 1453.5838 1463.6533 1467.2256 1477.0055 1485.4882 1493.5038 1514.2668 1524.8445 1541.6624 1561.5287 1587.8629 1610.8573 2992.1058 3000.9886 3006.3984 3027.3562 3068.6249 3075.9381 3100.4269 3122.6703 3125.3943 3132.6117 3133.1951 3133.5551 3141.2700 3155.1418 3161.9996 3166.5072 3170.2681 3.4960 4.8405 4.8617 4.4808 4.4926 3.6965 4.3420 3.7581 2.4550 3.1644 3.3098 2.8907 1.9467 2.4915 4.8106 5.5967 6.0148 4.9853 2.5470 5.3165 4.9681 3.1782 7.3236 3.1128 3.7648 3.7256 4.7332 5.4757 4.7716 6.8844 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