Gaussian 09 GINC-KIMIK2024 CBGUSER 000229733 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21939999999984 0 1 AuxInfo=1/0/N:13,21,22,19,17,6,18,20,16,15,8,5,12,14,11,9,10,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:40NN2NN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1;s3s4s8;s2s9;s3;s1;s4s12;s9;s11;s15;s12;s16s17;s14;s18;s20s21;s5;s5;s6;s6;s8;s8;s3;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17952.inp" -scrdir="/scratch/" chk=000229733.chk nprocshared=4 mem=7GB #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 000229733 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 14 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 8 8 8 9 9 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 9 13 7 11 10 12 29 10 14 6 7 23 24 8 25 26 10 27 28 11 15 16 14 18 30 31 32 20 17 33 19 34 19 35 21 36 37 22 38 22 39 40 1.4214 1.4073 1.465 1.3498 1.4077 1.4274 1.4096 1.0016 1.3447 1.4135 1.536 1.4889 1.1133 1.1135 1.5348 1.1109 1.1095 1.491 1.113 1.114 1.4409 1.4068 1.4089 1.4386 1.4039 1.1042 1.1117 1.1041 1.4063 1.3843 1.0845 1.3837 1.0879 1.4208 1.089 1.3868 1.0849 1.0885 1.3861 1.0877 1.4183 1.09 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 10 10 12 10 6 6 6 7 7 23 5 5 5 8 8 25 1 1 2 6 6 6 10 10 27 1 1 11 3 3 4 2 2 9 3 3 14 1 1 1 30 30 31 4 4 12 9 9 17 11 11 19 15 15 19 12 12 21 16 16 17 14 14 22 18 18 22 20 20 21 1 1 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 9 13 13 11 12 29 29 14 7 23 24 23 24 24 8 25 26 25 26 26 2 5 5 10 27 28 27 28 28 11 15 15 4 8 8 9 16 16 14 18 18 30 31 32 31 32 32 12 20 20 17 33 33 19 34 34 19 35 35 21 36 36 17 37 37 22 38 38 22 39 39 21 40 40 106.8176 127.854 125.3283 106.2854 106.7035 127.5409 125.7556 106.4268 110.843 110.45 110.2672 110.3145 109.0417 105.7965 112.0899 110.0348 109.3905 109.7134 109.5041 105.9184 111.6443 123.1384 125.2173 113.3228 109.6625 108.8046 109.8186 109.1366 105.8146 105.6154 132.8728 121.5119 111.6117 120.0278 128.3591 109.6372 130.4464 119.9164 105.7073 132.5103 121.7824 110.8409 111.2296 110.8396 107.7986 108.546 107.4513 109.5507 130.4848 119.9644 117.0941 120.8967 122.0092 117.8995 119.7181 122.3825 121.8463 119.7758 118.3779 116.8589 121.2862 121.8548 121.7319 119.8755 118.3926 117.7424 120.0876 122.17 121.8599 119.6441 118.4959 121.7919 119.7458 118.4623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 7 7 13 13 7 7 7 9 9 9 11 11 7 7 12 12 29 29 10 10 29 29 14 14 10 10 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 1 1 15 15 1 1 11 11 2 2 9 9 3 3 18 18 3 3 14 14 4 4 12 12 9 9 33 33 11 11 34 34 15 15 35 35 12 12 36 36 14 14 38 38 18 18 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 7 9 9 9 9 13 13 13 13 13 13 7 7 11 11 10 10 10 10 12 12 12 12 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 2 5 2 5 11 15 11 15 30 31 32 30 31 32 1 5 9 16 4 8 4 8 14 18 14 18 3 8 12 20 8 25 26 8 25 26 8 25 26 1 2 1 2 1 2 10 27 28 10 27 28 10 27 28 3 4 3 4 3 4 2 16 2 16 17 33 17 33 19 34 19 34 4 20 4 20 21 36 21 36 22 38 22 38 19 35 19 35 17 37 17 37 16 37 16 37 22 39 22 39 21 40 21 40 20 40 20 40 0.1051 -179.8799 -179.9547 0.0603 -0.0662 179.9385 179.9917 -0.0037 -115.5777 4.3408 123.8209 64.3522 -175.7294 -56.2492 -0.0969 179.8877 0.0525 -179.929 -0.03 179.5762 179.9456 -0.4482 0.0054 179.9885 -179.9708 0.0123 0.0415 -179.5237 -0.0374 179.9603 172.2928 49.9161 -66.0499 49.7154 -72.6612 171.3728 -66.8616 170.7618 54.7958 -80.0237 99.9934 42.6323 -137.3507 158.4081 -21.5749 -73.5596 49.542 164.844 48.9997 172.1013 -72.5967 164.8482 -72.0502 43.2518 177.9578 -2.5091 54.9423 -125.5246 -60.632 118.9011 0.0104 179.9942 -179.9936 -0.0098 179.9864 -0.054 -0.0084 179.9513 -179.997 0.0251 0.0231 -179.9548 0.0193 -179.9787 -179.9661 0.0359 -179.9968 0.0053 -0.0159 179.9861 179.9722 -0.0675 -0.0303 179.93 0.0131 179.9897 -179.9461 0.0305 -0.0189 -179.9934 179.9584 -0.0161 0.0005 179.9754 -179.9764 -0.0015 -0.0081 179.9954 179.9898 -0.0066 0.007 -179.9973 -179.9524 0.0433 0.0129 -179.9828 -179.9906 0.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11788 LenP2D= 37344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.28D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00450 0.00553 0.00684 0.00901 0.01268 0.01359 0.01373 0.01469 0.01700 0.01731 0.01768 0.01773 0.01786 0.01971 0.01987 0.02034 0.02045 0.02069 0.02072 0.02137 0.02146 0.02152 0.02154 0.02180 0.02197 0.02238 0.03596 0.03857 0.04189 0.04380 0.04634 0.05224 0.05266 0.05733 0.07423 0.07707 0.08380 0.09351 0.09606 0.12410 0.12818 0.13296 0.14116 0.15414 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16013 0.16097 0.16239 0.16438 0.21964 0.22003 0.22129 0.22394 0.22537 0.22770 0.23676 0.24071 0.24420 0.24533 0.24873 0.24992 0.25172 0.25929 0.27852 0.29297 0.29734 0.31857 0.32237 0.32250 0.32385 0.32470 0.32559 0.32731 0.32834 0.33220 0.33280 0.33948 0.34378 0.34822 0.34883 0.34939 0.35020 0.35067 0.35173 0.35426 0.35783 0.36007 0.36252 0.38045 0.39478 0.41110 0.41441 0.41621 0.41900 0.42084 0.42208 0.43408 0.43522 0.44315 0.44672 0.46079 0.46981 0.47319 0.47642 0.49150 0.49875 0.52970 0.54204 RFO step: Lambda=-4.02674187D-08. 1 2 0.00069107 0.00000037 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.66634 2.65345 2.77387 2.54820 2.67125 2.65369 2.65354 1.92489 2.54421 2.67767 2.93819 2.83577 2.08865 2.08597 2.91999 2.08748 2.08911 2.84894 2.09726 2.09675 2.71614 2.66469 2.66994 2.71463 2.66333 2.09031 2.08412 2.08968 2.66961 2.66901 2.07003 2.66697 2.06831 2.69485 2.07097 2.66847 2.06931 2.07063 2.66583 2.06808 2.69392 2.07017 2.06986 1.86399 2.23578 2.18307 1.83607 1.88596 2.19088 2.20634 1.84292 1.96845 1.90142 1.91268 1.92618 1.86777 1.88545 1.96684 1.91845 1.89953 1.89687 1.90692 1.87290 1.96424 2.14391 2.17484 1.97353 1.91618 1.90476 1.91153 1.90058 1.85331 1.84002 2.30568 2.13749 1.94948 2.12912 2.20444 1.92045 2.27082 2.09192 1.82494 2.32027 2.13797 1.92705 1.93154 1.92296 1.89914 1.89286 1.88935 1.92148 2.26840 2.09330 2.03830 2.13253 2.11236 2.06041 2.09915 2.12362 2.11966 2.08278 2.08074 2.03650 2.13496 2.11172 2.11860 2.08650 2.07808 2.05871 2.10277 2.12170 2.12118 2.08153 2.08048 2.11870 2.08621 2.07827 0.00400 3.12478 3.11863 -0.04378 -0.00371 3.13702 -3.11937 0.02136 -2.01436 0.08946 2.17839 1.09568 -3.08369 -0.99475 -0.00243 -3.12277 -0.00004 -3.13962 -0.00226 3.12150 3.13835 -0.02108 0.00145 3.13969 -3.13914 -0.00090 0.00201 -3.12082 -0.00105 -3.13980 3.02031 0.90171 -1.14480 0.87530 -1.24330 2.99337 -1.18416 2.98042 0.93391 -1.34743 1.77081 0.78371 -2.38124 2.83115 -0.33380 -1.21953 0.92090 2.94554 0.91130 3.05173 -1.20682 2.94980 -1.19296 0.83168 3.01380 -0.14836 0.87078 -2.29137 -1.14892 1.97211 0.00240 -3.14096 -3.13842 0.00139 3.14059 -0.00097 -0.00199 3.13962 3.13956 -0.00205 0.00015 -3.14146 -0.00028 3.13881 -3.13896 0.00012 -3.13770 0.00358 0.00005 3.14133 3.13848 -0.00416 -0.00004 3.14051 0.00112 -3.14059 -3.14049 0.00097 -0.00099 3.14089 3.14062 -0.00068 0.00035 -3.14153 -3.14112 0.00019 -0.00031 3.14127 -3.14159 -0.00001 -0.00021 3.14129 -3.14075 0.00075 0.00040 -3.14110 -3.14118 0.00051 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00001 -0.00001 0.00008 0.00006 0.00018 0.00027 0.00025 0.00022 0.00031 0.00029 -0.00061 -0.00001 -0.00083 -0.00023 -0.00080 -0.00020 0.00094 0.00089 0.00091 0.00082 0.00076 0.00079 0.00083 0.00077 0.00080 -0.00069 -0.00068 -0.00065 -0.00064 -0.00072 -0.00071 0.00023 0.00004 0.00016 -0.00003 -0.00005 -0.00004 0.00004 0.00005 -0.00024 -0.00014 0.00000 0.00010 -0.00005 -0.00005 0.00002 0.00002 0.00009 0.00007 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00006 -0.00008 -0.00004 -0.00001 -0.00005 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 0.00012 -0.00002 -0.00002 -0.00007 0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00006 -0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00002 -0.00001 0.00009 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00008 0.00001 0.00002 -0.00017 0.00014 0.00001 -0.00014 -0.00011 0.00009 -0.00007 0.00019 0.00006 -0.00002 -0.00009 0.00008 -0.00005 0.00002 0.00007 0.00001 -0.00014 0.00015 -0.00002 0.00001 -0.00003 -0.00006 0.00001 0.00009 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 0.00007 0.00000 -0.00003 0.00004 0.00001 0.00007 -0.00008 0.00010 -0.00006 -0.00007 0.00008 -0.00003 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00003 0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00006 -0.00003 -0.00069 -0.00009 0.00096 0.00155 0.00032 0.00028 -0.00126 -0.00130 -0.00061 -0.00048 -0.00058 0.00131 0.00144 0.00134 0.00074 0.00013 -0.00051 -0.00032 -0.00011 -0.00001 0.00007 0.00018 0.00010 0.00002 -0.00009 -0.00017 0.00007 -0.00004 -0.00001 -0.00001 0.00018 0.00033 0.00025 0.00045 0.00059 0.00051 0.00039 0.00053 0.00045 -0.00135 -0.00068 -0.00165 -0.00098 -0.00150 -0.00083 0.00068 0.00060 0.00070 0.00051 0.00043 0.00053 0.00058 0.00050 0.00060 0.00054 0.00066 0.00058 0.00070 0.00050 0.00062 0.00011 -0.00006 0.00014 -0.00002 0.00008 0.00005 0.00004 0.00000 -0.00021 -0.00012 0.00000 0.00009 -0.00005 -0.00006 0.00002 0.00001 0.00009 0.00006 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00002 0.00005 -0.00008 -0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 2.66645 2.65343 2.77385 2.54813 2.67127 2.65372 2.65351 1.92486 2.54423 2.67774 2.93813 2.83576 2.08861 2.08598 2.92003 2.08750 2.08910 2.84904 2.09723 2.09676 2.71612 2.66471 2.66995 2.71463 2.66333 2.09033 2.08413 2.08968 2.66960 2.66899 2.07000 2.66694 2.06830 2.69486 2.07096 2.66845 2.06929 2.07063 2.66582 2.06807 2.69390 2.07017 2.06986 1.86395 2.23578 2.18316 1.83607 1.88599 2.19071 2.20649 1.84293 1.96831 1.90131 1.91277 1.92612 1.86796 1.88551 1.96682 1.91836 1.89961 1.89682 1.90694 1.87297 1.96424 2.14376 2.17499 1.97351 1.91619 1.90472 1.91147 1.90059 1.85340 1.84005 2.30566 2.13747 1.94945 2.12907 2.20451 1.92045 2.27078 2.09195 1.82495 2.32033 2.13789 1.92715 1.93148 1.92288 1.89923 1.89283 1.88934 1.92146 2.26836 2.09337 2.03828 2.13255 2.11235 2.06039 2.09913 2.12367 2.11968 2.08281 2.08070 2.03652 2.13497 2.11169 2.11860 2.08655 2.07803 2.05870 2.10274 2.12174 2.12122 2.08153 2.08044 2.11867 2.08627 2.07825 0.00331 3.12469 3.11958 -0.04223 -0.00338 3.13730 -3.12062 0.02006 -2.01497 0.08898 2.17780 1.09699 -3.08225 -0.99342 -0.00169 -3.12264 -0.00055 -3.13994 -0.00237 3.12150 3.13842 -0.02090 0.00155 3.13971 -3.13923 -0.00107 0.00208 -3.12085 -0.00106 -3.13981 3.02050 0.90203 -1.14456 0.87575 -1.24271 2.99388 -1.18377 2.98096 0.93437 -1.34878 1.77013 0.78206 -2.38222 2.82965 -0.33463 -1.21885 0.92150 2.94624 0.91181 3.05216 -1.20629 2.95038 -1.19246 0.83229 3.01434 -0.14770 0.87136 -2.29067 -1.14843 1.97273 0.00251 -3.14102 -3.13828 0.00137 3.14068 -0.00093 -0.00196 3.13962 3.13935 -0.00217 0.00015 -3.14137 -0.00033 3.13875 -3.13894 0.00013 -3.13761 0.00364 0.00004 3.14130 3.13847 -0.00418 -0.00004 3.14050 0.00110 -3.14064 -3.14048 0.00096 -0.00098 3.14094 3.14054 -0.00073 0.00035 -3.14157 -3.14109 0.00018 -0.00031 3.14126 -3.14157 0.00001 -0.00023 3.14129 -3.14075 0.00076 0.00042 -3.14110 -3.14116 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003331 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236197e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 8 8 8 9 9 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 7 9 13 7 11 10 12 29 10 14 6 7 23 24 8 25 26 10 27 28 11 15 16 14 18 30 31 32 20 17 33 19 34 19 35 21 36 37 22 38 22 39 40 1.411 1.4041 1.4679 1.3484 1.4136 1.4043 1.4042 1.0186 1.3463 1.417 1.5548 1.5006 1.1053 1.1038 1.5452 1.1046 1.1055 1.5076 1.1098 1.1096 1.4373 1.4101 1.4129 1.4365 1.4094 1.1061 1.1029 1.1058 1.4127 1.4124 1.0954 1.4113 1.0945 1.4261 1.0959 1.4121 1.095 1.0957 1.4107 1.0944 1.4256 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 7 10 10 12 10 6 6 6 7 7 23 5 5 5 8 8 25 1 1 2 6 6 6 10 10 27 1 1 11 3 3 4 2 2 9 3 3 14 1 1 1 30 30 31 4 4 12 9 9 17 11 11 19 15 15 19 12 12 21 16 16 17 14 14 22 18 18 22 20 20 21 1 1 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 9 13 13 11 12 29 29 14 7 23 24 23 24 24 8 25 26 25 26 26 2 5 5 10 27 28 27 28 28 11 15 15 4 8 8 9 16 16 14 18 18 30 31 32 31 32 32 12 20 20 17 33 33 19 34 34 19 35 35 21 36 36 17 37 37 22 38 38 22 39 39 21 40 40 106.7989 128.101 125.0809 105.1988 108.0578 125.5281 126.4141 105.5913 112.7839 108.9434 109.5885 110.3622 107.0153 108.028 112.6916 109.9192 108.8349 108.6827 109.2585 107.3093 112.5425 122.8367 124.6091 113.0748 109.7891 109.1345 109.5228 108.8954 106.1866 105.4254 132.1057 122.4689 111.6968 121.9895 126.3048 110.0339 130.1081 119.8579 104.5614 132.9414 122.4969 110.4118 110.6691 110.1773 108.8127 108.4531 108.2519 110.0925 129.9699 119.9374 116.7858 122.1851 121.0291 118.0529 120.2725 121.6746 121.4474 119.3347 119.2179 116.6829 122.3242 120.9929 121.387 119.5477 119.0653 117.9555 120.4798 121.5646 121.5345 119.2627 119.2028 121.3928 119.5309 119.0762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 13 7 7 13 13 7 7 7 9 9 9 11 11 7 7 12 12 29 29 10 10 29 29 14 14 10 10 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 1 1 15 15 1 1 11 11 2 2 9 9 3 3 18 18 3 3 14 14 4 4 12 12 9 9 33 33 11 11 34 34 15 15 35 35 12 12 36 36 14 14 38 38 18 18 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 7 9 9 9 9 13 13 13 13 13 13 7 7 11 11 10 10 10 10 12 12 12 12 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 2 5 2 5 11 15 11 15 30 31 32 30 31 32 1 5 9 16 4 8 4 8 14 18 14 18 3 8 12 20 8 25 26 8 25 26 8 25 26 1 2 1 2 1 2 10 27 28 10 27 28 10 27 28 3 4 3 4 3 4 2 16 2 16 17 33 17 33 19 34 19 34 4 20 4 20 21 36 21 36 22 38 22 38 19 35 19 35 17 37 17 37 16 37 16 37 22 39 22 39 21 40 21 40 20 40 20 0.2292 179.0367 178.6841 -2.5084 -0.2124 179.7378 -178.7266 1.2236 -115.4145 5.1255 124.8124 62.7779 -176.6822 -56.9952 -0.139 -178.9216 -0.0025 -179.8872 -0.1293 178.849 179.8141 -1.2076 0.0833 179.8912 -179.8596 -0.0516 0.1151 -178.8096 -0.0599 -179.8973 173.0511 51.6641 -65.5925 50.1509 -71.2361 171.5074 -67.8472 170.7657 53.5092 -77.2019 101.4599 44.903 -136.4352 162.2128 -19.1255 -69.8739 52.7638 168.7672 52.2134 174.8511 -69.1456 169.0109 -68.3514 47.6519 172.6778 -8.5002 49.892 -131.286 -65.8284 112.9936 0.1378 -179.9639 -179.8184 0.0799 179.9428 -0.0558 -0.1141 179.8872 179.8836 -0.1175 0.0085 -179.9926 -0.0158 179.8403 -179.8491 0.007 -179.7767 0.2053 0.0029 179.9849 179.8215 -0.2384 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21939999999984 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12.554527 13.323451 0.000000 5.260913 4.713245 11.358555 9.582903 7.073752 7.831097 5.598559 9.348531 3.887615 9.999627 3.418260 11.840680 6.389694 10.785790 3.455630 2.172003 2.180014 13.149885 1.095730 11.189320 13.455379 12.553617 7.645460 7.315415 7.714612 7.616346 9.641338 9.920220 11.973304 6.522082 7.329176 6.471646 4.360197 2.526466 2.493313 13.981695 0.000000 5.542845 7.409447 4.428003 2.881583 5.548083 5.578525 6.080670 5.428541 6.751660 4.125060 7.775207 3.463372 4.237834 2.182149 7.259461 9.108573 8.662377 3.993314 9.483286 1.094381 3.471532 2.191805 4.661105 6.413174 5.069800 6.650593 6.134974 6.008352 5.421944 4.092124 3.501651 4.497496 6.762426 9.934650 9.244001 5.088318 10.559848 0.000000 9.302497 10.649694 4.715431 5.308891 8.286053 8.097457 9.361649 7.112132 10.648003 5.645798 11.393308 3.400719 8.247073 3.910892 11.395077 12.789195 12.780916 2.169429 13.414353 3.453972 1.095488 2.180875 7.375136 8.771532 7.968216 9.103668 7.423252 7.444299 5.139557 8.225075 7.277937 8.621277 11.029131 13.436855 13.464700 2.511507 14.502939 4.363510 0.000000 7.997082 9.722443 5.255271 4.713722 7.658050 7.637959 8.400233 7.092047 9.223666 5.604545 10.192743 3.885944 6.740780 3.416244 9.732004 11.535881 11.123373 3.455404 11.941967 2.170945 2.179357 1.095322 6.691077 8.364013 7.266025 8.715797 7.632907 7.567630 6.044351 6.514303 5.961351 7.014664 9.203820 12.322489 11.675507 4.358809 13.013424 2.523522 2.492349 0.000000 0.7704478 0.1131761 0.1011324 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= 245 245 246 246 246 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11780 LenP2D= 37301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 245 245 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -914.165514972490 -914.186019362695 -0.020504390205 -914.428223622505 -0.242204259810 -914.488218639972 -0.059995017466 -914.521713105749 -0.033494465777 -914.525826685386 -0.004113579637 -914.526098170098 -0.000271484711 -914.526113398892 -0.000015228794 -914.526119771695 -0.000006372804 -914.526080624641 0.000039147055 -914.526080929897 -0.000000305256 -914.526080991198 -0.000000061301 -914.526081186998 -0.000000195800 -914.526081215483 -0.000000028484 -914.526081216243 -0.000000000761 -914.526081216329 -0.000000000085 -914.526081216369 -0.000000000040 -914.526081216 17 9.103478346283e+02 -5.353967352154e+03 1.915021444303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29463211e+00 1.48240855e-01 -5.51091151e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 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 1 0.001460118 0.004594162 -0.000339160 -0.003397269 0.005627200 0.000956410 0.015739827 -0.030059905 0.005869992 0.004508035 0.002813586 -0.001016084 -0.003626838 0.001659060 0.010816493 0.000935475 0.000092458 -0.008972281 0.015277844 -0.008038006 0.005627499 0.003196131 0.006993986 -0.007143063 -0.002153144 0.008727341 0.000864901 -0.020750600 0.001265657 0.002470203 -0.010570028 -0.004697293 -0.001878936 0.005593121 0.002808632 -0.001319072 -0.007459916 0.000884131 0.000193203 -0.000620513 0.013154719 -0.003295755 -0.020910393 -0.000427587 -0.001348301 -0.010748574 0.015516612 0.001312900 0.018223799 -0.000987224 0.000984054 0.004339873 0.015409580 -0.004152668 0.012250841 -0.012959435 -0.000848995 0.015945831 0.002959764 -0.002192634 -0.008035567 -0.014137132 0.004197308 -0.014084728 -0.008069160 0.003310253 0.002129072 0.000834563 -0.004732467 0.002947439 -0.004519651 -0.004175916 -0.002157185 0.002603361 0.002262072 -0.000998622 -0.000670097 0.002592458 0.000123660 -0.001551145 -0.000980488 -0.000741408 -0.000984208 0.002414213 -0.004252443 0.014556281 -0.003059149 0.001181949 -0.001090152 0.001049984 0.005119289 -0.000458222 0.000151333 0.001407468 -0.000372467 -0.000816766 -0.001722516 -0.007703947 -0.001077718 0.002369087 0.003847012 0.000605734 0.002296744 -0.004222531 -0.000389103 -0.006082880 0.003925599 -0.000360589 0.004962572 0.000552967 0.000361609 0.002927251 -0.003465572 0.000543772 -0.003793490 -0.000557417 0.000520447 -0.000829310 -0.003855522 0.000994308 0.030059905 0.007096255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.531449338167 -914.531464658552 -0.000015320386 -914.531464572195 0.000000086357 -914.531464744077 -0.000000171882 -914.531464770492 -0.000000026415 -914.531464773436 -0.000000002944 -914.531464773511 -0.000000000075 -914.531464773532 -0.000000000021 -914.531464774 8 9.099742844571e+02 -5.344996089399e+03 1.910742999074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 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 -14.063221 -14.042700 -13.998808 -13.969474 -9.982718 -9.954848 -9.953022 -9.936082 -9.926245 -9.926185 -9.925084 -9.921020 -9.914106 -9.912428 -9.910860 -9.910066 -9.905424 -9.900982 -9.899354 -9.893937 -9.890639 -9.889811 -0.946143 -0.922072 -0.815949 -0.802061 -0.779031 -0.756782 -0.737626 -0.694294 -0.682429 -0.669097 -0.660762 -0.641964 -0.627681 -0.582394 -0.576769 -0.552635 -0.540328 -0.533410 -0.523571 -0.501030 -0.496754 -0.466859 -0.452376 -0.446714 -0.432601 -0.426483 -0.414305 -0.406907 -0.403167 -0.398079 -0.395608 -0.382852 -0.380403 -0.376371 -0.368971 -0.356619 -0.352754 -0.347154 -0.331832 -0.323589 -0.322318 -0.314721 -0.310497 -0.304208 -0.299872 -0.298263 -0.281218 -0.277309 -0.248310 -0.233289 -0.214879 -0.210744 -0.201816 -0.190596 -0.184832 -0.059007 -0.037490 -0.025811 -0.004808 -0.002420 0.022639 0.038223 0.073220 0.083443 0.086011 0.097084 0.103682 0.107460 0.113707 0.118197 0.121295 0.127617 0.128541 0.130506 0.140434 0.143515 0.145052 0.148400 0.151627 0.157948 0.161455 0.170795 0.173999 0.180564 0.189672 0.193159 0.194661 0.204194 0.210256 0.214559 0.220770 0.222985 0.230879 0.237582 0.248695 0.254618 0.258586 0.266850 0.269746 0.273403 0.285467 0.287766 0.289301 0.294091 0.307027 0.312425 0.316709 0.321833 0.325852 0.333786 0.345057 0.347656 0.351524 0.353675 0.360288 0.363776 0.368785 0.372612 0.377082 0.382381 0.387168 0.388901 0.393305 0.394877 0.397637 0.400647 0.404721 0.408402 0.413804 0.418472 0.419838 0.425405 0.427656 0.429897 0.440973 0.443498 0.447368 0.472302 0.475725 0.486300 0.495126 0.500247 0.513991 0.519665 0.533903 0.544360 0.564108 0.575073 0.581829 0.589595 0.597508 0.610636 0.616507 0.617772 0.622208 0.631032 0.643295 0.651741 0.663566 0.674183 0.679451 0.692836 0.696746 0.711558 0.722801 0.766025 0.775828 0.790459 0.822595 0.839805 0.885194 0.898876 0.906769 0.911612 0.925046 0.934589 0.938781 0.947805 0.956759 0.969889 0.974632 0.984203 0.996057 1.011179 1.017825 1.065332 1.070825 1.078363 1.087471 1.106986 1.117681 1.122263 1.135754 1.139789 1.146610 1.171651 1.184146 1.196098 1.226098 1.257469 1.268502 1.283728 1.314830 1.347517 1.415775 1.437102 1.454540 1.468045 1.485361 1.498518 1.536392 1.557393 22.319906 22.356259 22.458473 22.501544 22.536478 22.552857 22.566285 22.568371 22.591936 22.598658 22.632623 22.659384 22.664559 22.667606 22.680615 22.697343 22.765106 22.788372 31.481831 31.532239 31.584002 31.593615 22.044269 22.044958 22.045989 22.046660 15.955830 15.953929 15.955045 15.953106 15.953108 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|40 H 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0.25111 0.51628 0.26265 0.51337 0.24411 0.51554 0.25840 0.51554 0.25760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N 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 H -0.212272 -0.079109 -0.454929 -0.121898 -0.538783 -0.364496 0.174333 -0.512428 0.297773 0.216048 0.003889 0.259864 -0.699712 0.028203 -0.379304 -0.349912 -0.229299 -0.363690 -0.236095 -0.352223 -0.213552 -0.228642 0.252901 0.241794 0.226360 0.228802 0.225799 0.242945 0.310186 0.233028 0.315404 0.231225 0.233068 0.244642 0.218916 0.234667 0.221068 0.242519 0.226053 0.226854 0.00000 -2.28164025e+00 1.64439411e-01 -5.83290786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7994 0.4180 -1.4826 6.0004 -120.1141 -114.2898 -134.3348 -18.1669 -1.2028 -5.7530 2.7988 8.6231 -11.4219 -18.1669 -1.2028 -5.7530 -126.3735 5.5810 14.9721 -51.2499 17.1288 13.5074 -9.4636 16.5237 -1.7250 20.3540 -10615.2080 -1587.6813 -419.9629 -247.5413 -322.2703 -155.8115 90.4561 -349.0129 123.0575 -2027.8880 -2246.3545 -360.3155 -29.4533 -124.1277 -30.2216 0 -914.5314648 9.055E-9 1.667E-5 2.080857,6.4110318,-8.4918888,-13.5066523,-0.8942351,-4.2772292 C01 [X(C18H18N4)] -2.2816402 0.1644394 -0.5832908 @ -0.000029045 -0.000031721 0.000085626 -0.000031249 0.000010713 0.000015353 -0.000003772 0.000019428 0.000000619 0.000039617 -0.000025119 0.000004239 0.000007037 0.000003535 0.000032684 0.000025283 0.000006198 -0.000019840 0.000034132 0.000027864 -0.000070273 -0.000006963 0.000000672 0.000007176 -0.000004783 -0.000006174 -0.000032682 -0.000001826 0.000046139 -0.000006546 0.000017670 -0.000000446 -0.000007627 -0.000036980 -0.000003203 -0.000002987 0.000014765 -0.000007664 -0.000005464 -0.000020639 -0.000020291 0.000010499 -0.000002235 -0.000004888 0.000000597 -0.000002905 0.000010012 -0.000002772 0.000008764 0.000011885 0.000007207 0.000012347 0.000000900 -0.000001966 -0.000007817 -0.000012609 -0.000001953 -0.000003872 0.000005360 0.000003929 0.000011261 -0.000017458 0.000004077 -0.000014119 0.000008197 0.000002733 -0.000006662 -0.000000485 -0.000006876 -0.000016852 -0.000003386 0.000003405 0.000002026 -0.000003025 0.000006494 0.000002320 -0.000002887 -0.000005348 0.000003470 -0.000007622 -0.000007466 -0.000002485 0.000001499 -0.000018295 0.000018225 -0.000022942 -0.000004484 -0.000001082 -0.000004693 0.000005013 -0.000006910 0.000009961 -0.000016768 -0.000001255 0.000004878 0.000004258 0.000010795 0.000011639 0.000007081 -0.000000959 -0.000008769 -0.000002762 -0.000003659 0.000003400 0.000006214 0.000005540 -0.000013709 -0.000000190 -0.000003244 0.000003476 0.000001789 -0.000005210 0.000006136 0.000002166 0.000001449 0.000002627 0.000000618 -0.000000176 0.000002568 0.000002524 272.21939999999984 AuxInfo=1/0/N:13,21,22,19,17,6,18,20,16,15,8,5,12,14,11,9,10,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:40NN2NN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1;s3s4s8;s2s9;s3;s1;s4s12;s9;s11;s15;s12;s16s17;s14;s18;s20s21;s5;s5;s6;s6;s8;s8;s3;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000229733 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21939999999984 0 1 AuxInfo=1/0/N:13,21,22,19,17,6,18,20,16,15,8,5,12,14,11,9,10,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:40NN2NN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1;s3s4s8;s2s9;s3;s1;s4s12;s9;s11;s15;s12;s16s17;s14;s18;s20s21;s5;s5;s6;s6;s8;s8;s3;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18758.inp" -scrdir="/scratch/" chk=000229733-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 000229733 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 14 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 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000268 0.000046 0.086446 0.027409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.700620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.7473333016 256 600 256 77 77 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21939999999984 AuxInfo=1/0/N:13,21,22,19,17,6,18,20,16,15,8,5,12,14,11,9,10,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:40NN2NN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1;s3s4s8;s2s9;s3;s1;s4s12;s9;s11;s15;s12;s16s17;s14;s18;s20s21;s5;s5;s6;s6;s8;s8;s3;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295199 0.000000 6.259975 6.943118 0.000000 4.338188 5.586411 2.276515 0.000000 2.557135 2.523647 4.426968 3.272832 0.000000 3.306348 3.485375 3.867982 2.935525 1.554820 0.000000 1.410967 1.348447 5.800166 4.278123 1.500626 2.544885 0.000000 4.661735 4.870893 2.547139 2.547353 2.580449 1.545194 3.914872 0.000000 1.404146 2.335830 7.648211 5.735903 3.702087 4.461667 2.260008 5.914609 0.000000 4.918210 5.655024 1.404271 1.346340 3.177615 2.546862 4.481631 1.507595 6.295403 0.000000 2.260784 1.413562 7.986493 6.353601 3.656109 4.517940 2.194520 5.993828 1.437322 6.647835 0.000000 6.609853 7.646459 1.404191 2.338785 5.167635 4.792848 6.401774 3.713596 8.012812 2.272926 8.549843 0.000000 1.467872 3.713681 5.760131 3.580683 3.132657 3.590398 2.588713 4.663714 2.548617 4.498275 3.688886 5.838067 0.000000 5.527926 6.884204 2.247140 1.416964 4.561400 4.321092 5.567405 3.676659 6.909957 2.201342 7.614041 1.436520 4.583093 0.000000 2.571990 3.676076 8.760917 6.702203 5.053791 5.718087 3.653551 7.155444 1.410093 7.419142 2.496067 8.988940 3.197100 7.772714 0.000000 3.601656 2.562746 9.374660 7.764694 5.004670 5.825835 3.583481 7.310066 2.466603 8.038049 1.412873 9.960431 4.962174 9.022866 2.897939 0.000000 3.772324 4.213383 10.024638 8.034853 6.072736 6.773331 4.589839 8.266489 2.403793 8.667236 2.818618 10.324553 4.586009 9.142598 1.412380 2.474218 0.000000 7.912429 8.993808 2.579632 3.678653 6.521321 6.197481 7.748800 5.061913 9.308227 3.666026 9.884282 1.409371 7.058045 2.495066 10.232368 11.293686 11.586129 0.000000 4.166629 3.786401 10.294260 8.492604 6.052842 6.818454 4.562808 8.332857 2.792160 8.934755 2.421458 10.754384 5.302889 9.691295 2.475893 1.411297 1.426052 12.061598 0.000000 6.025669 7.673139 3.591132 2.564229 5.554180 5.474383 6.336184 5.026317 7.327195 3.588614 8.216822 2.466742 4.851030 1.412695 7.987551 9.593888 9.386960 2.898937 10.100220 0.000000 8.236200 9.582935 3.773985 4.214072 7.220374 7.020411 8.288282 6.084045 9.591718 4.599208 10.327069 2.401605 7.200905 2.815697 10.366313 11.727216 11.750861 1.412092 12.364475 2.473336 0.000000 7.410260 9.001061 4.161637 3.787353 6.811762 6.718973 7.676006 6.070197 8.706596 4.569891 9.582093 2.790910 6.239866 2.419555 9.346492 10.958081 10.742979 2.476267 11.468047 1.410697 1.425560 0.000000 2.786224 3.316671 3.924753 2.622178 1.105265 2.180560 2.151212 2.741161 4.070596 2.780773 4.284320 4.436500 2.925753 3.748173 5.314292 5.662218 6.451685 5.730142 6.595885 4.649054 6.323835 5.872122 0.000000 3.406495 2.614938 4.748748 4.053349 1.103848 2.187867 2.107084 2.889833 4.344814 3.683645 3.956244 5.630360 4.162298 5.246572 5.743341 5.166696 6.606241 6.930215 6.367775 6.314243 7.742275 7.479374 1.787528 0.000000 3.015753 3.813394 4.105755 2.710734 2.192718 1.104646 2.742605 2.168270 4.190504 2.727607 4.552817 4.810375 2.992237 4.106019 5.281424 5.871287 6.429173 6.208135 6.676276 5.106040 6.878871 6.418349 2.591713 3.096449 0.000000 3.745150 3.383135 4.701322 4.005957 2.179328 1.105511 2.833175 2.176381 4.650926 3.479707 4.445786 5.752118 4.310061 5.378776 5.916859 5.608030 6.806002 7.142856 6.676166 6.553450 8.037054 7.786771 3.083280 2.467535 1.780192 0.000000 5.192060 4.992183 2.790072 3.305744 2.772990 2.186438 4.212831 1.109820 6.387154 2.150073 6.261217 4.073882 5.379007 4.276997 7.709988 7.523420 8.742062 5.318077 8.661769 5.650065 6.447900 6.585963 2.962083 2.644431 3.088191 2.568932 0.000000 5.402287 5.587472 2.883250 3.204092 3.521340 2.177773 4.715237 1.109551 6.591896 2.141811 6.663796 4.102976 5.373943 4.216826 7.782018 7.927123 8.866009 5.369681 8.929074 5.564214 6.455012 6.536143 3.800803 3.814808 2.555944 2.425495 1.774641 0.000000 7.005036 7.434203 1.018606 3.247420 4.948605 4.320090 6.393524 2.830884 8.366665 2.161470 8.573016 2.169662 6.636044 3.240605 9.541508 9.930236 10.758790 2.976547 10.930565 4.539763 4.328489 4.951850 4.574510 5.084485 4.712939 4.989049 2.779455 2.963734 0.000000 2.123857 4.293504 6.286097 4.092306 3.849251 4.538668 3.273729 5.498725 2.895583 5.143380 4.116136 6.168814 1.106145 4.845717 3.256759 5.282408 4.624920 7.268010 5.468491 4.844748 7.233350 6.155889 3.424908 4.787138 4.026788 5.311809 6.138028 6.288662 7.204963 0.000000 2.124570 4.038022 4.669198 2.478770 2.695062 2.975021 2.730594 3.784248 3.442433 3.438474 4.361697 4.744872 1.102870 3.523382 4.261801 5.724262 5.628137 5.989162 6.234144 3.946268 6.211630 5.348908 2.277613 3.763548 2.407592 3.885198 4.537938 4.526214 5.563931 1.796296 0.000000 2.120665 4.327255 6.240655 4.032917 3.917772 4.019954 3.320245 5.111693 2.855578 4.974160 4.110861 6.290783 1.105810 5.002870 3.169924 5.263944 4.547774 7.494071 5.419854 5.188407 7.585646 6.570377 3.848756 4.982617 3.179742 4.624753 5.960939 5.636803 7.123867 1.794636 1.789710 0.000000 2.937291 4.533690 8.778529 6.602318 5.493582 6.057309 4.238841 7.405692 2.198594 7.478137 3.496381 8.852042 3.033272 7.548001 1.095413 3.993330 2.188552 10.029866 3.471187 7.590371 10.031021 8.915839 5.590589 6.310338 5.464896 6.388778 8.063122 8.012243 9.628526 2.912719 4.133227 2.791268 0.000000 4.440064 2.878497 9.816388 8.390041 5.401517 6.222703 4.121009 7.653539 3.462282 8.515407 2.180197 10.508781 5.865021 9.676196 3.992431 1.094502 3.473252 11.850510 2.193602 10.343975 12.375164 11.692490 6.149301 5.350777 6.424497 5.866999 7.734167 8.245754 10.282678 6.226947 6.527392 6.222632 5.087828 0.000000 4.711549 5.308619 10.927829 8.865049 7.102721 7.761553 5.636410 9.244075 3.403446 9.578217 3.914230 11.150749 5.331691 9.911973 2.170814 3.455371 1.095908 12.378879 2.181827 10.043988 12.455985 11.376110 7.426383 7.675451 7.337743 7.813971 9.766335 9.819986 11.697148 5.257819 6.413960 5.165161 2.513987 4.366098 0.000000 8.775769 9.680682 2.953286 4.537112 7.170679 6.788277 8.488140 5.498155 10.177453 4.253528 10.658954 2.199062 8.011963 3.495849 11.164009 12.061992 12.496603 1.095034 12.900763 3.993937 2.187595 3.470648 6.444449 7.456589 6.908408 7.653468 5.602212 5.701608 2.975605 8.267024 6.926567 8.464936 11.013665 12.554526 13.323450 0.000000 5.260913 4.713245 11.358555 9.582903 7.073753 7.831097 5.598559 9.348531 3.887615 9.999628 3.418260 11.840680 6.389695 10.785790 3.455630 2.172003 2.180014 13.149885 1.095731 11.189320 13.455379 12.553617 7.645460 7.315415 7.714612 7.616347 9.641338 9.920220 11.973304 6.522082 7.329176 6.471646 4.360198 2.526466 2.493314 13.981695 0.000000 5.542846 7.409448 4.428003 2.881583 5.548083 5.578525 6.080670 5.428541 6.751660 4.125060 7.775207 3.463371 4.237833 2.182148 7.259461 9.108573 8.662378 3.993314 9.483286 1.094381 3.471532 2.191805 4.661105 6.413174 5.069800 6.650593 6.134974 6.008351 5.421944 4.092124 3.501651 4.497497 6.762425 9.934650 9.244001 5.088317 10.559848 0.000000 9.302497 10.649694 4.715431 5.308891 8.286052 8.097456 9.361649 7.112132 10.648003 5.645797 11.393308 3.400719 8.247072 3.910892 11.395076 12.789195 12.780916 2.169428 13.414352 3.453972 1.095487 2.180875 7.375136 8.771531 7.968216 9.103667 7.423252 7.444298 5.139556 8.225074 7.277936 8.621276 11.029130 13.436854 13.464700 2.511507 14.502939 4.363509 0.000000 7.997082 9.722443 5.255271 4.713722 7.658050 7.637959 8.400234 7.092047 9.223667 5.604545 10.192744 3.885944 6.740780 3.416244 9.732004 11.535882 11.123373 3.455404 11.941966 2.170945 2.179357 1.095322 6.691077 8.364013 7.266025 8.715796 7.632907 7.567630 6.044351 6.514303 5.961351 7.014665 9.203820 12.322489 11.675506 4.358809 13.013424 2.523522 2.492349 0.000000 C18H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21939999999984 AuxInfo=1/0/N:13,21,22,19,17,6,18,20,16,15,8,5,12,14,11,9,10,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:40NN2NN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s6;s1;s3s4s8;s2s9;s3;s1;s4s12;s9;s11;s15;s12;s16s17;s14;s18;s20s21;s5;s5;s6;s6;s8;s8;s3;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7704478 0.1131761 0.1011324 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= 14196 NPrTT= 72906 LenC2= 11780 LenP2D= 37301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -914.188680129398 -914.209143683248 -0.020463553850 -914.437598859900 -0.228455176652 -914.490939497727 -0.053340637828 -914.527104800880 -0.036165303153 -914.531000769596 -0.003895968716 -914.531287525882 -0.000286756285 -914.531305502890 -0.000017977009 -914.531312226646 -0.000006723756 -914.531438577352 -0.000126350706 -914.531438642358 -0.000000065006 -914.531438871417 -0.000000229059 -914.531438982094 -0.000000110677 -914.531439011077 -0.000000028983 -914.531439011752 -0.000000000675 -914.531439011820 -0.000000000068 -914.531439011836 -0.000000000015 -914.531439012 17 9.099744645024e+02 -5.344996656507e+03 1.910743419691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588954. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.91D+02 1.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.68D+02 1.81D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 8.23D-01 7.31D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.75D-04 1.14D-03. 85 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.02D-08 2.72D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.97D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.76D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.451 -4.392 230.935 13.068 9.692 112.821 541.027 -5.180 494.100 31.071 38.874 192.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3674.900S 2017-12-14T12:19:11.000+01:00 -14.06322 -14.04268 -13.99881 -13.96947 -9.98271 -9.95484 -9.95302 -9.93607 -9.92624 -9.92619 -9.92508 -9.92101 -9.91410 -9.91242 -9.91086 -9.91006 -9.90543 -9.90098 -9.89935 -9.89394 -9.89064 -9.88981 -0.94614 -0.92207 -0.81595 -0.80206 -0.77903 -0.75678 -0.73763 -0.69429 -0.68242 -0.66910 -0.66076 -0.64196 -0.62768 -0.58239 -0.57677 -0.55263 -0.54033 -0.53341 -0.52357 -0.50103 -0.49675 -0.46685 -0.45237 -0.44671 -0.43260 -0.42648 -0.41430 -0.40690 -0.40316 -0.39808 -0.39561 -0.38285 -0.38040 -0.37637 -0.36897 -0.35662 -0.35275 -0.34715 -0.33183 -0.32359 -0.32231 -0.31472 -0.31050 -0.30420 -0.29987 -0.29826 -0.28122 -0.27731 -0.24831 -0.23329 -0.21488 -0.21074 -0.20181 -0.19060 -0.18483 -0.05900 -0.03749 -0.02581 -0.00481 -0.00242 0.02265 0.03822 0.07322 0.08345 0.08603 0.09709 0.10368 0.10746 0.11371 0.11819 0.12130 0.12762 0.12854 0.13050 0.14044 0.14351 0.14505 0.14840 0.15163 0.15795 0.16145 0.17079 0.17401 0.18057 0.18971 0.19318 0.19466 0.20419 0.21026 0.21456 0.22078 0.22299 0.23089 0.23761 0.24869 0.25464 0.25858 0.26698 0.26976 0.27340 0.28548 0.28780 0.28932 0.29409 0.30701 0.31249 0.31669 0.32183 0.32585 0.33379 0.34508 0.34768 0.35157 0.35368 0.36031 0.36379 0.36877 0.37265 0.37714 0.38244 0.38719 0.38896 0.39329 0.39490 0.39768 0.40068 0.40477 0.40843 0.41382 0.41847 0.41984 0.42543 0.42767 0.42992 0.44096 0.44350 0.44736 0.47232 0.47571 0.48632 0.49513 0.50023 0.51400 0.51966 0.53390 0.54437 0.56410 0.57508 0.58179 0.58957 0.59752 0.61065 0.61652 0.61779 0.62221 0.63100 0.64329 0.65174 0.66361 0.67418 0.67943 0.69285 0.69674 0.71155 0.72281 0.76602 0.77583 0.79046 0.82259 0.83982 0.88519 0.89888 0.90679 0.91161 0.92505 0.93459 0.93879 0.94785 0.95679 0.96990 0.97463 0.98423 0.99603 1.01118 1.01783 1.06532 1.07082 1.07834 1.08745 1.10703 1.11766 1.12231 1.13575 1.13981 1.14662 1.17166 1.18415 1.19611 1.22610 1.25748 1.26852 1.28378 1.31484 1.34754 1.41577 1.43710 1.45453 1.46803 1.48535 1.49853 1.53641 1.55737 22.31991 22.35626 22.45848 22.50155 22.53649 22.55286 22.56629 22.56837 22.59194 22.59866 22.63263 22.65938 22.66456 22.66761 22.68062 22.69735 22.76511 22.78837 31.48183 31.53225 31.58400 31.59362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N 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 H -0.212308 -0.079156 -0.454974 -0.121862 -0.538711 -0.364688 0.174379 -0.512389 0.297933 0.216161 0.003949 0.259861 -0.699773 0.028188 -0.379339 -0.349885 -0.229345 -0.363727 -0.236178 -0.352241 -0.213543 -0.228672 0.252889 0.241788 0.226402 0.228840 0.225796 0.242949 0.310192 0.233031 0.315433 0.231207 0.233072 0.244625 0.218915 0.234660 0.221101 0.242509 0.226046 0.226866 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 N N N N C C C C C C C C C C C C C C C C C C -0.212308 -0.079156 -0.144781 -0.121862 -0.044033 0.090553 0.174379 -0.043645 0.297933 0.216161 0.003949 0.259861 0.079898 0.028188 -0.146268 -0.105261 -0.010430 -0.129066 -0.015077 -0.109732 0.012503 -0.001805 0.00000 -2.31079296e+00 -2.57755921e-01 4.09535609e-01 3.23451110e+02 -4.39215746e+00 2.30934615e+02 1.30678738e+01 9.69194147e+00 1.12821032e+02 -7.4664 -0.0008 -0.0006 -0.0005 0.6072 4.5820 18.7625 28.3600 32.5183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7180 28.3325 32.5116 59.5123 83.0467 126.1417 128.0627 158.8064 190.1330 210.4264 228.2392 252.5830 255.0474 284.4684 296.5115 305.1953 355.2868 381.1339 429.0045 441.9978 464.1756 513.8374 530.4295 552.6253 573.0028 579.1235 585.1900 602.0000 614.9090 644.2087 656.4359 663.1068 705.0504 729.9012 753.2392 753.7547 770.2297 770.9071 773.6535 821.6545 834.9795 853.6439 856.7575 875.8267 880.7082 897.0710 932.3514 936.2284 956.4568 972.1447 976.9022 1002.6380 1005.2628 1015.2251 1041.2123 1065.5170 1082.9882 1110.7115 1123.2975 1126.5653 1135.8819 1158.1525 1160.6140 1181.3514 1194.4122 1207.4289 1216.3710 1232.5307 1259.8810 1263.9084 1279.3897 1288.3142 1301.0803 1323.6053 1328.7934 1354.3584 1375.7068 1379.1830 1401.3440 1414.8018 1441.3708 1441.6613 1455.7055 1457.2237 1465.5562 1467.8289 1475.3967 1475.7342 1495.6540 1502.4037 1510.6035 1522.8997 1594.1327 1596.2715 1627.4254 1634.2554 2962.7713 2968.1820 3000.9375 3007.4107 3018.2226 3053.7310 3059.2488 3080.6728 3084.8622 3125.6575 3131.8350 3138.2991 3143.5105 3153.4668 3157.5744 3167.2825 3170.8162 3593.4649 4.6711 4.0712 4.9759 5.4706 4.1510 4.7410 2.2160 3.0905 1.9972 2.3368 2.2066 3.8060 3.5060 4.0291 2.4073 3.7131 4.0663 4.2321 2.8806 3.1530 4.8237 5.6416 3.5039 4.6452 4.9039 3.4506 3.8507 1.3053 6.6645 3.3889 3.5417 4.5314 4.8338 4.3889 1.4185 1.3370 3.6557 3.7235 1.6734 3.6791 3.0214 1.5160 1.5037 3.7001 5.9921 2.9839 1.3822 1.3823 3.9883 1.2990 1.3067 2.2151 2.0341 2.5016 2.4544 2.5705 2.9087 1.6391 1.4657 1.3049 1.6514 1.1631 1.1423 1.8197 1.5229 1.6058 1.7347 3.2638 1.9642 2.2684 1.8115 1.4189 1.3183 2.5348 1.7986 1.4106 2.3464 3.0298 4.0790 2.9473 2.0647 2.4467 1.3210 1.4029 1.8915 1.1381 3.0994 1.5708 1.9278 1.0848 1.9603 4.3378 7.0508 6.9539 7.6872 7.3769 1.0595 1.0337 1.0791 1.0698 1.0703 1.1014 1.1006 1.1035 1.1034 1.0849 1.0854 1.0900 1.0901 1.0954 1.0956 1.0993 1.0999 1.0812 0.0010 0.0019 0.0031 0.0114 0.0169 0.0444 0.0214 0.0459 0.0425 0.0610 0.0677 0.1431 0.1344 0.1921 0.1247 0.2038 0.3024 0.3622 0.3124 0.3629 0.6123 0.8776 0.5808 0.8358 0.9486 0.6818 0.7769 0.2787 1.4847 0.8286 0.8992 1.1740 1.4157 1.3776 0.4742 0.4475 1.2778 1.3038 0.5901 1.4634 1.2411 0.6509 0.6503 1.6722 2.7384 1.4148 0.7079 0.7139 2.1497 0.7233 0.7347 1.3120 1.2111 1.5191 1.5677 1.7195 2.0100 1.1914 1.0897 0.9758 1.2554 0.9192 0.9066 1.4962 1.2801 1.3793 1.5122 2.9212 1.8369 2.1351 1.7470 1.3875 1.3149 2.6164 1.8711 1.5245 2.6164 3.3956 4.7195 3.4758 2.5273 2.9961 1.6493 1.7552 2.3937 1.4447 3.9750 2.0155 2.5408 1.4427 2.6355 5.9274 10.5569 10.4398 11.9956 11.6082 5.4796 5.3656 5.7255 5.7008 5.7445 6.0513 6.0690 6.1701 6.1866 6.2450 6.2724 6.3251 6.3469 6.4183 6.4357 6.4974 6.5154 8.2261 0.5237 3.8224 2.6093 0.3471 0.6793 4.5955 1.5032 0.8600 2.9294 0.7430 2.1762 4.9442 3.2106 1.3486 2.6892 0.2104 1.6253 7.8038 7.2731 7.2778 2.7209 0.8899 1.2217 1.9133 2.1979 3.2514 0.2181 73.0390 0.7105 14.7858 3.6603 4.7573 3.1054 8.5010 43.5385 164.7907 6.2934 2.0701 1.3930 6.1383 5.1144 0.2803 0.0725 2.4596 1.1477 7.0653 3.1625 3.6824 0.5386 0.1065 0.0140 5.6867 8.7001 11.9907 13.6290 4.5084 1.7512 2.6495 16.7527 0.8476 3.4974 3.6399 2.7558 3.9670 9.2722 8.3752 2.7003 15.0901 46.5935 30.7503 1.4244 8.1235 6.5014 15.0162 74.1314 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