Gaussian 09 GINC-KIMIK2068 CBGUSER 000209101 EM64L-G09RevD.01 12-Nov-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 210.16989999999993 0 1 AuxInfo=1/0/N:10,17,16,7,6,15,14,8,5,12,9,4,13,11,3,1,2/CRV:2.3,3.3,6.3,7.3,10.3,13.3,14.3,15.2/rA:36NNN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s1s2;s4;s2;s2s3;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20055.inp" -scrdir="/scratch/" chk=000209101.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209101 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 5 8 9 9 11 12 12 13 5 6 10 18 19 20 7 21 22 8 23 24 25 26 27 28 29 30 31 13 14 32 15 16 33 17 34 17 35 36 1.4988 1.4996 1.4979 1.4777 1.4103 1.4236 1.3402 1.4122 1.5481 1.5404 1.5305 1.1193 1.1112 1.1103 1.5324 1.1056 1.1056 1.5367 1.1056 1.1094 1.1109 1.1135 1.1169 1.1201 1.0956 1.0964 1.0954 1.441 1.4052 1.0833 1.4068 1.3861 1.0841 1.3853 1.0886 1.4187 1.0894 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 9 9 11 12 5 5 5 6 6 10 1 1 1 4 4 19 4 4 4 7 7 21 6 6 6 8 8 23 1 1 1 7 7 25 1 1 1 2 2 27 4 4 4 29 29 30 2 2 13 2 2 3 3 3 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 11 12 12 13 6 10 18 10 18 18 4 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 2 27 28 27 28 28 29 30 31 30 31 31 13 14 14 3 32 32 11 15 15 16 33 33 17 34 34 17 35 35 16 36 36 111.7415 110.8592 111.7212 126.7678 125.9934 106.669 106.2531 110.1287 109.9702 108.0688 111.2106 108.428 108.9573 109.1017 108.2859 112.8042 109.2511 110.0418 107.2776 109.9022 110.0565 110.4104 110.1087 110.3452 105.9528 111.2985 110.4992 109.7834 109.5456 109.3564 106.2237 109.4654 112.6104 107.9081 110.1016 109.514 107.1583 108.507 114.2683 108.9473 108.8067 108.1219 108.03 111.6036 111.0599 112.1649 107.0495 107.5442 107.1524 105.4018 133.1127 121.463 111.9568 121.5675 126.4756 109.6572 130.3157 120.027 117.068 121.2751 121.6568 117.87 119.7958 122.3342 121.8983 119.6667 118.4349 121.673 119.8204 118.5066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 12 12 12 9 9 12 12 9 9 11 11 13 13 12 12 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 14 14 2 2 13 13 3 3 11 11 11 11 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 19 20 4 19 20 7 25 26 7 25 26 2 27 28 2 27 28 1 27 28 1 27 28 13 14 13 14 3 32 3 32 2 32 11 15 1 19 20 1 19 20 1 19 20 7 21 22 7 21 22 7 21 22 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 1 25 26 1 25 26 1 25 26 3 15 3 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -60.786 -179.5966 61.832 173.8804 55.0698 -63.5016 59.7731 -63.0515 178.8864 -175.3714 61.804 -56.2581 -158.4874 79.9234 -40.9901 76.1676 -45.4216 -166.3351 -120.8746 4.0057 121.1023 49.2971 174.1775 -68.7259 174.0327 -7.7337 2.3216 -179.4447 -174.3632 5.7808 -2.5695 177.5745 1.6329 -178.5196 -0.0908 -179.9481 58.3963 176.603 -65.8632 -178.7039 -60.4972 57.0366 -59.8794 58.3273 175.8611 -56.2551 -177.6828 65.6993 -178.4244 60.148 -56.47 61.7994 -59.6282 -176.2462 59.3078 178.6752 -61.4499 -178.4311 -59.0637 60.8111 -58.9699 60.3975 -179.7277 55.7161 177.6615 -65.501 177.1125 -60.9421 55.8954 -66.2771 55.6683 172.5059 -56.7761 67.5272 -174.8924 -179.2729 -54.9696 62.6108 64.6902 -171.0066 -53.4261 -1.4408 178.4335 -179.9292 -0.0548 -178.1826 1.7558 -0.1791 179.7593 -179.9193 0.1017 0.2359 -179.7431 0.2333 -179.8151 -179.7048 0.2468 -0.187 179.8847 179.7915 -0.1369 -0.0527 179.8766 179.9951 -0.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8872 LenP2D= 29079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00346 0.00475 0.00508 0.00628 0.00663 0.00745 0.01376 0.01698 0.01750 0.01774 0.01984 0.02044 0.02072 0.02143 0.02144 0.02151 0.02184 0.02766 0.03188 0.03750 0.04096 0.04381 0.04528 0.04857 0.04985 0.05081 0.05452 0.05489 0.05520 0.05556 0.05826 0.06173 0.06503 0.07101 0.07997 0.08048 0.08936 0.08968 0.09044 0.09319 0.09659 0.12030 0.13350 0.14140 0.14684 0.15400 0.15961 0.15996 0.16000 0.16002 0.16004 0.16034 0.16161 0.16696 0.18904 0.20052 0.22007 0.22399 0.22567 0.24045 0.24411 0.24962 0.25103 0.26735 0.27423 0.28132 0.28389 0.29181 0.30188 0.31337 0.31719 0.31824 0.32158 0.32311 0.32428 0.32498 0.32550 0.32652 0.32894 0.33076 0.33101 0.33332 0.34112 0.34209 0.34471 0.34893 0.34923 0.34979 0.35083 0.35531 0.35701 0.37174 0.38380 0.41506 0.41900 0.41975 0.43649 0.44705 0.46878 0.48842 0.54831 RFO step: Lambda=-2.47107298D-08. 1 2 0.00080402 0.00000024 0.00000022 0.00000018 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 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 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 2.80386 2.80746 2.77236 2.78453 2.65954 2.65154 2.53633 2.67780 2.92290 2.92729 2.91462 2.09657 2.09243 2.12112 2.92005 2.09177 2.09979 2.91070 2.09115 2.09163 2.11974 2.08728 2.11202 2.09235 2.09064 2.08917 2.09258 2.71935 2.66828 2.05474 2.67110 2.66700 2.06982 2.66442 2.06800 2.69561 2.07077 2.07018 1.96569 1.97728 1.97527 2.22191 2.19825 1.86196 1.82554 1.91267 1.93420 1.86964 1.95331 1.88552 1.90593 1.94233 1.89293 1.94701 1.91486 1.89107 1.87436 1.93853 1.91888 1.89974 1.92801 1.91237 1.86462 1.93416 1.93088 1.91491 1.90654 1.89904 1.87715 1.92953 1.93010 1.89193 1.90913 1.92595 1.87649 1.93549 1.98064 1.88661 1.86098 1.92036 1.87885 1.94793 1.93442 1.93727 1.88042 1.88278 1.87828 1.83292 2.31784 2.13242 1.97958 2.11220 2.19104 1.92475 2.26350 2.09494 2.03912 2.13792 2.10614 2.06040 2.09729 2.12550 2.12253 2.08033 2.08032 2.11695 2.08792 2.07831 -1.02644 -3.13439 1.08793 2.98679 0.87884 -1.18202 1.01380 -1.10326 3.12690 -2.99841 1.16772 -0.88531 -2.77101 1.41803 -0.66455 1.24706 -0.84709 -2.92967 -2.40499 -0.24086 1.79184 0.79294 2.95707 -1.29342 -3.10015 0.04138 -0.00616 3.13537 3.10293 -0.06640 0.00810 3.12197 -0.00619 -3.11858 0.00197 3.14104 0.97288 3.06791 -1.17391 3.13709 -1.05107 0.99030 -1.06853 1.02650 3.06787 -0.94238 -3.08174 1.16454 -3.09537 1.04846 -0.98844 1.08902 -1.05034 -3.08724 1.02743 3.12343 -1.07351 -3.11497 -1.01896 1.06728 -1.02812 1.06789 -3.12906 0.94913 3.06655 -1.14832 3.08320 -1.08256 0.98575 -1.15032 0.96710 3.03541 -0.96607 1.16336 -3.05885 -3.09776 -0.96834 1.09263 1.14082 -3.01294 -0.95197 0.00273 -3.13662 -3.13882 0.00502 3.13487 -0.01124 -0.00679 3.13028 -3.13959 0.00308 -0.00073 -3.14125 0.00457 -3.14041 -3.13259 0.00562 -0.00142 -3.14041 3.13908 0.00009 -0.00056 3.13845 -3.13877 0.00024 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 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0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00009 -0.00011 -0.00001 0.00002 -0.00002 0.00000 0.00009 -0.00008 0.00000 0.00009 -0.00009 -0.00002 -0.00005 0.00007 0.00001 -0.00007 0.00006 0.00001 -0.00002 0.00005 -0.00009 -0.00012 -0.00005 -0.00004 -0.00003 -0.00002 0.00010 0.00011 0.00012 0.00061 0.00068 0.00082 0.00054 0.00061 0.00075 -0.00095 -0.00096 -0.00102 -0.00060 -0.00061 -0.00067 0.00031 0.00028 0.00002 -0.00002 -0.00031 -0.00025 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00000 0.00004 0.00009 -0.00002 0.00009 0.00014 0.00004 0.00006 0.00011 0.00000 -0.00001 -0.00002 -0.00004 -0.00008 -0.00008 -0.00011 -0.00003 -0.00004 -0.00007 0.00036 0.00036 0.00036 0.00040 0.00040 0.00039 0.00038 0.00038 0.00037 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00006 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00007 -0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00005 0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00005 0.00000 -0.00003 0.00004 0.00001 -0.00006 -0.00001 -0.00004 -0.00007 0.00010 -0.00009 0.00003 0.00008 -0.00002 0.00000 0.00005 0.00000 0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00006 -0.00002 0.00005 -0.00001 -0.00007 0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00006 0.00000 -0.00003 -0.00003 0.00004 -0.00005 -0.00002 0.00016 -0.00009 0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00009 -0.00010 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00007 0.00001 0.00007 -0.00008 -0.00002 -0.00004 0.00006 0.00001 -0.00006 0.00005 -0.00004 -0.00008 -0.00001 -0.00007 -0.00011 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00091 0.00093 0.00106 0.00091 0.00094 0.00106 -0.00004 -0.00003 -0.00007 0.00013 0.00014 0.00011 0.00029 0.00019 0.00015 0.00005 -0.00026 -0.00013 -0.00012 0.00002 0.00003 -0.00011 0.00007 -0.00001 0.00006 0.00009 0.00001 0.00013 0.00017 0.00008 0.00009 0.00012 0.00004 0.00002 -0.00001 -0.00003 -0.00004 -0.00007 -0.00009 -0.00001 -0.00005 -0.00006 0.00026 0.00026 0.00025 0.00029 0.00029 0.00028 0.00028 0.00028 0.00027 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 0.00005 0.00009 0.00002 0.00001 0.00005 -0.00002 0.00003 0.00007 -0.00001 -0.00013 -0.00007 -0.00005 0.00001 0.00006 0.00006 -0.00005 -0.00005 0.00011 0.00003 0.00003 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00004 -0.00002 0.00004 0.00005 0.00001 -0.00001 0.00004 0.00002 2.80380 2.80746 2.77232 2.78446 2.65965 2.65145 2.53636 2.67788 2.92289 2.92729 2.91467 2.09657 2.09245 2.12111 2.92009 2.09178 2.09976 2.91072 2.09117 2.09161 2.11973 2.08729 2.11201 2.09241 2.09063 2.08916 2.09256 2.71933 2.66825 2.05474 2.67107 2.66706 2.06980 2.66447 2.06798 2.69554 2.07078 2.07019 1.96566 1.97730 1.97530 2.22186 2.19827 1.86198 1.82552 1.91266 1.93423 1.86963 1.95336 1.88551 1.90589 1.94237 1.89295 1.94703 1.91487 1.89107 1.87429 1.93853 1.91887 1.89975 1.92804 1.91233 1.86463 1.93416 1.93091 1.91489 1.90654 1.89902 1.87714 1.92956 1.93015 1.89195 1.90907 1.92595 1.87646 1.93546 1.98068 1.88656 1.86096 1.92052 1.87875 1.94796 1.93440 1.93730 1.88042 1.88276 1.87826 1.83290 2.31785 2.13244 1.97959 2.11229 2.19094 1.92475 2.26351 2.09492 2.03912 2.13799 2.10607 2.06041 2.09735 2.12542 2.12251 2.08029 2.08038 2.11696 2.08787 2.07836 -1.02649 -3.13447 1.08793 2.98672 0.87873 -1.18206 1.01378 -1.10325 3.12691 -2.99840 1.16775 -0.88527 -2.77010 1.41896 -0.66349 1.24797 -0.84615 -2.92860 -2.40503 -0.24089 1.79178 0.79307 2.95721 -1.29331 -3.09986 0.04158 -0.00601 3.13542 3.10266 -0.06653 0.00799 3.12198 -0.00616 -3.11869 0.00204 3.14104 0.97294 3.06800 -1.17389 3.13722 -1.05090 0.99039 -1.06844 1.02662 3.06791 -0.94236 -3.08176 1.16452 -3.09541 1.04838 -0.98853 1.08900 -1.05039 -3.08730 1.02768 3.12369 -1.07327 -3.11468 -1.01867 1.06756 -1.02784 1.06817 -3.12879 0.94907 3.06652 -1.14835 3.08315 -1.08259 0.98572 -1.15037 0.96708 3.03539 -0.96601 1.16345 -3.05884 -3.09775 -0.96829 1.09261 1.14085 -3.01287 -0.95197 0.00259 -3.13669 -3.13887 0.00503 3.13494 -0.01118 -0.00683 3.13024 -3.13948 0.00311 -0.00070 -3.14129 0.00460 -3.14041 -3.13255 0.00562 -0.00146 -3.14044 3.13912 0.00014 -0.00055 3.13844 -3.13873 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.003394 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.932801e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 5 8 9 9 11 12 12 13 5 6 10 18 19 20 7 21 22 8 23 24 25 26 27 28 29 30 31 13 14 32 15 16 33 17 34 17 35 36 1.4837 1.4856 1.4671 1.4735 1.4074 1.4031 1.3422 1.417 1.5467 1.5491 1.5423 1.1095 1.1073 1.1224 1.5452 1.1069 1.1112 1.5403 1.1066 1.1068 1.1217 1.1045 1.1176 1.1072 1.1063 1.1055 1.1073 1.439 1.412 1.0873 1.4135 1.4113 1.0953 1.4099 1.0943 1.4265 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 9 9 11 12 5 5 5 6 6 10 1 1 1 4 4 19 4 4 4 7 7 21 6 6 6 8 8 23 1 1 1 7 7 25 1 1 1 2 2 27 4 4 4 29 29 30 2 2 13 2 2 3 3 3 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 11 12 12 13 6 10 18 10 18 18 4 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 2 27 28 27 28 28 29 30 31 30 31 31 13 14 14 3 32 32 11 15 15 16 33 33 17 34 34 17 35 35 16 36 36 112.6258 113.2896 113.1744 127.3058 125.9505 106.6825 104.5957 109.5881 110.8215 107.1225 111.9166 108.0324 109.2018 111.2875 108.4572 111.5554 109.7134 108.3503 107.3931 111.0695 109.9438 108.8472 110.4671 109.5708 106.8349 110.8191 110.6314 109.7161 109.2368 108.8069 107.5527 110.554 110.5864 108.3998 109.385 110.3487 107.5152 110.8953 113.4823 108.0947 106.6263 110.0286 107.65 111.6084 110.8338 110.9973 107.7403 107.8754 107.6173 105.0187 132.8025 122.1788 113.4213 121.02 125.5374 110.2799 129.6889 120.0311 116.8328 122.4939 120.6728 118.0522 120.1658 121.782 121.6117 119.1943 119.1937 121.2924 119.6293 119.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 12 12 12 9 9 12 12 9 9 11 11 13 13 12 12 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 14 14 2 2 13 13 3 3 11 11 11 11 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 19 20 4 19 20 7 25 26 7 25 26 2 27 28 2 27 28 1 27 28 1 27 28 13 14 13 14 3 32 3 32 2 32 11 15 1 19 20 1 19 20 1 19 20 7 21 22 7 21 22 7 21 22 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 1 25 26 1 25 26 1 25 26 3 15 3 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -58.8108 -179.5875 62.334 171.1305 50.3538 -67.7247 58.0862 -63.2121 179.1582 -171.7963 66.9053 -50.7244 -158.7672 81.2472 -38.0758 71.4511 -48.5345 -167.8575 -137.7958 -13.8003 102.665 45.432 169.4275 -74.1073 -177.6256 2.3711 -0.3529 179.6438 177.7846 -3.8043 0.4644 178.8755 -0.3549 -178.6815 0.1131 179.9685 55.7422 175.7782 -67.2598 179.7423 -60.2217 56.7403 -61.2222 58.8138 175.7759 -53.9946 -176.5708 66.7235 -177.3517 60.0721 -56.6336 62.396 -60.1802 -176.8859 58.8672 178.9595 -61.5078 -178.4745 -58.3822 61.1505 -58.9069 61.1854 -179.282 54.3814 175.7006 -65.7938 176.6545 -62.0263 56.4793 -65.9087 55.4106 173.9161 -55.3515 66.6557 -175.2595 -177.4888 -55.4817 62.6032 65.3642 -172.6286 -54.5437 0.1562 -179.7153 -179.8409 0.2876 179.615 -0.6442 -0.3888 179.352 -179.885 0.1765 -0.0417 -179.9802 0.2617 -179.932 -179.4841 0.3222 -0.0813 -179.9324 179.8561 0.005 -0.032 179.8199 -179.8383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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9.150710 7.861606 6.804774 5.879800 10.494118 3.465013 4.105873 2.179467 3.992857 1.094336 3.472292 2.193363 8.810289 8.236415 8.630411 9.929595 9.631360 8.184839 7.576509 7.313278 5.863117 6.119232 6.358575 10.638185 11.216135 10.897214 5.032512 5.088053 0.000000 6.588951 4.719480 5.310401 9.023501 7.715346 9.021461 8.001453 6.543375 5.399791 10.217888 3.403816 5.629045 3.911256 2.168251 3.453352 1.095806 2.181840 9.296023 7.949394 7.641434 10.038041 8.998596 8.209442 8.318690 6.358621 5.893510 4.806502 5.905818 10.433695 11.147211 10.174473 6.684820 2.504618 4.365560 0.000000 7.511855 5.265838 4.712870 10.000888 8.843718 9.997064 8.763112 7.471903 6.437297 11.354820 3.891916 5.588420 3.418107 3.456184 2.171476 2.180322 1.095494 10.014086 9.029036 9.055042 10.906038 10.215621 8.966389 8.782956 7.616431 6.585196 6.230864 6.950211 11.546284 12.193083 11.526223 6.659968 4.356380 2.528015 2.493361 0.000000 1.3046657 0.2070529 0.2020586 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8822 LenP2D= 28898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.81D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.867830704308 -707.898256178412 -0.030425474105 -708.099125127428 -0.200868949016 -708.115954386839 -0.016829259411 -708.170822993398 -0.054868606559 -708.173125062719 -0.002302069321 -708.173392853067 -0.000267790348 -708.173433421922 -0.000040568855 -708.173435775974 -0.000002354052 -708.173410285237 0.000025490738 -708.173410529784 -0.000000244547 -708.173410488924 0.000000040860 -708.173410575231 -0.000000086307 -708.173410586662 -0.000000011432 -708.173410587000 -0.000000000338 -708.173410587019 -0.000000000019 -708.173410587030 -0.000000000010 -708.173410587 17 7.047405935399e+02 -4.003640253710e+03 1.411430987260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42788718e+00 -1.34822727e+00 -3.20802241e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003419746 -0.020655594 0.003933033 0.000660070 0.002516583 -0.006213293 -0.000806567 0.008539249 0.002027499 -0.002492726 -0.002176210 0.003499813 0.003415167 0.015405505 0.001941961 -0.001124314 0.004679210 -0.000358326 0.003182986 0.004338355 -0.006938095 0.006658571 0.012717934 0.004834051 -0.002936993 0.014703223 0.006953583 -0.003082930 0.002924093 0.002186043 -0.001122000 0.008870854 0.007329161 0.009704067 -0.017576642 -0.005673273 -0.012745897 -0.003437525 0.004231708 -0.015979778 -0.000679229 0.005966202 -0.004719365 0.014901154 0.006844444 0.014042281 -0.003074966 -0.007255173 0.009656045 -0.010297627 -0.007415391 0.001201837 -0.006326187 -0.002302462 0.000907519 0.000073641 -0.002209406 -0.001000765 -0.004457441 -0.003642453 -0.001041299 0.001172892 0.000390584 0.000515534 -0.003744178 0.000702364 0.000967904 -0.001209226 -0.001357569 0.000390286 -0.002125855 0.001301502 -0.001567462 -0.005691459 0.000540091 -0.003946602 -0.002486075 0.001855998 0.000597871 0.002642939 -0.000277909 -0.001805623 0.000740808 -0.008770763 -0.000160375 -0.000362993 0.007352084 -0.004443264 0.003801651 -0.002461731 0.000289170 -0.007016399 -0.003245478 -0.001827245 0.001400941 0.000685917 -0.002844786 -0.007553485 -0.001200393 0.002478232 0.003106877 0.000136000 0.001176820 -0.003860753 -0.001874694 0.004383882 0.000195935 -0.001515630 0.020655594 0.005996045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.178670483357 -708.178695262868 -0.000024779511 -708.178695136489 0.000000126379 -708.178695395740 -0.000000259251 -708.178695428890 -0.000000033150 -708.178695435310 -0.000000006420 -708.178695435547 -0.000000000237 -708.178695435556 -0.000000000009 -708.178695435588 -0.000000000032 -708.178695436 9 7.045647921809e+02 -3.989181460860e+03 1.404230422087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 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 -14.052165 -14.005393 -13.982352 -9.977210 -9.951249 -9.939557 -9.928790 -9.924530 -9.920905 -9.909813 -9.907082 -9.903338 -9.899547 -9.898379 -9.896682 -9.895868 -9.889264 -0.934614 -0.863737 -0.805429 -0.762812 -0.736390 -0.698991 -0.676276 -0.664285 -0.645087 -0.623541 -0.573414 -0.566930 -0.550840 -0.539193 -0.511896 -0.499129 -0.469911 -0.457385 -0.448100 -0.429418 -0.425505 -0.407805 -0.405482 -0.394007 -0.386977 -0.384409 -0.379925 -0.367119 -0.361093 -0.352565 -0.349426 -0.337451 -0.323581 -0.319598 -0.309140 -0.302068 -0.295060 -0.285771 -0.280766 -0.275017 -0.260879 -0.210841 -0.203979 -0.196062 -0.183041 -0.047697 -0.014500 0.007895 0.065887 0.074483 0.077544 0.086227 0.096719 0.102263 0.110222 0.114929 0.118454 0.121237 0.127968 0.130694 0.135479 0.137370 0.140810 0.148724 0.159270 0.161403 0.163144 0.173878 0.177090 0.177524 0.182083 0.186811 0.192358 0.202891 0.206594 0.216989 0.222282 0.232504 0.236439 0.241769 0.242524 0.252169 0.254732 0.265989 0.275653 0.284270 0.290137 0.298163 0.306513 0.308738 0.313613 0.325063 0.329611 0.331062 0.341251 0.345615 0.357678 0.360831 0.367106 0.370686 0.374253 0.377602 0.379370 0.394579 0.404527 0.406745 0.413242 0.421485 0.424551 0.439737 0.445790 0.451617 0.461633 0.467069 0.480479 0.497014 0.497440 0.508301 0.516968 0.534744 0.544371 0.566283 0.573167 0.596896 0.618933 0.625170 0.628004 0.643214 0.676477 0.696979 0.700089 0.718496 0.766548 0.776138 0.796887 0.840305 0.856326 0.873807 0.880003 0.893341 0.915362 0.925668 0.938251 0.955562 0.967380 0.970668 0.980702 0.996304 1.004359 1.042308 1.048022 1.062417 1.077022 1.084866 1.122763 1.123894 1.134359 1.155480 1.165211 1.169087 1.181022 1.207943 1.217876 1.233442 1.240163 1.256624 1.289458 1.312479 1.409590 1.449824 1.462943 1.496812 1.512965 1.569771 22.304759 22.463767 22.495213 22.531248 22.567836 22.576143 22.581911 22.612971 22.635578 22.658328 22.674001 22.677180 22.683300 22.778348 31.518544 31.536150 31.569483 22.044365 22.048418 22.047057 15.958586 15.954913 15.953677 15.958007 15.958136 15.953207 15.955479 15.958745 15.956580 15.955138 15.956637 15.957611 15.957829 15.956940 1.788920 1.731820 1.982030 1.543280 1.448682 1.415205 1.656316 1.709198 1.676758 1.416899 1.524314 1.521303 1.415782 1.584886 1.430432 1.149914 1.360943 1.322157 1.307718 1.168664 1.263795 1.144218 1.098645 1.231879 1.215510 1.188530 1.294233 1.321931 1.427566 1.169622 1.117474 1.134835 1.285151 1.448838 1.407318 1.137381 1.108554 1.135613 1.415655 1.337322 1.386397 1.910752 1.281114 1.448183 1.685331 1.496391 1.584553 1.704558 1.237428 1.221310 1.058664 1.559186 1.429468 1.185779 1.199076 1.485025 1.451176 1.320186 1.173690 1.352460 1.212594 1.223218 1.221165 1.302724 1.299583 1.421220 1.092181 1.472814 1.348414 1.333127 1.373826 1.514962 1.273157 1.310848 1.538115 1.151131 1.432223 1.423604 1.556200 1.402697 1.637847 1.278435 1.618568 1.225009 1.473968 1.486967 1.555141 1.713746 1.503193 1.829272 1.679138 1.490637 1.705224 1.547638 1.719505 1.577049 1.544244 1.699123 1.786992 1.697025 1.656317 2.040298 1.695785 1.860055 2.022932 1.812233 1.860562 1.818059 1.628569 2.193637 2.210971 2.436228 2.049891 2.020377 2.538490 2.236115 2.247695 2.285478 1.890139 1.945696 2.310919 2.215312 1.912853 2.165300 2.368826 2.216741 2.981848 2.027027 2.245087 2.248319 2.467458 2.569913 1.879564 2.431217 2.510788 2.770298 2.533300 2.726235 2.960657 2.696713 2.743795 2.886517 2.936840 2.950966 2.889936 2.932186 2.888797 3.056181 2.967590 2.778890 2.701066 2.690768 2.853263 2.664827 2.705610 2.761121 2.682618 2.680918 2.841358 2.755871 2.633993 2.688373 2.751564 2.655507 2.729128 2.784315 2.934537 2.777170 2.871723 2.951484 3.024735 3.953053 4.141963 3.900179 57.409851 57.404929 57.402137 57.403980 57.406218 57.411362 57.403907 57.399023 57.398734 57.395479 57.376416 57.386758 57.392449 57.381914 80.071543 80.073290 80.068664 7.045647921809D+02 PT2957S 2017-11-12T16:43:15.000+01:00 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.087143 -0.205888 -0.082580 -0.009755 -0.406113 -0.431284 -0.416893 -0.368704 -0.368776 -0.757483 0.306444 -0.206039 -0.014975 -0.357160 -0.309527 -0.222306 -0.229101 0.217613 0.211607 0.181645 0.216699 0.193423 0.200438 0.215964 0.187597 0.239925 0.208576 0.231164 0.216738 0.223762 0.212850 0.271461 0.234251 0.251530 0.224134 0.227905 0.00000 -9.93956 -9.92879 -9.92453 -9.92090 -9.90981 -9.90708 -9.90334 -9.89955 -9.89838 -9.89668 -9.89587 -9.88926 -0.93461 -0.86374 -0.80543 -0.76281 -0.73639 -0.69899 -0.67628 -0.66429 -0.64509 -0.62354 -0.57341 -0.56693 -0.55084 -0.53919 -0.51190 -0.49913 -0.46991 -0.45738 -0.44810 -0.42942 -0.42550 -0.40780 -0.40548 -0.39401 -0.38698 -0.38441 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15937 0.83089 0.82821 0.75091 0.89559 1.17402 0.95341 0.04664 0.37448 0.07519 1.15921 0.83096 0.82706 0.71467 0.98085 0.98762 1.11771 0.09785 0.10230 0.38495 1.15985 0.83023 0.89045 0.77889 0.91545 1.09698 0.88369 -0.03439 0.28730 0.27481 1.17433 0.81414 0.72477 0.53971 0.85334 0.89213 0.86834 -0.02620 0.11913 0.05837 1.17435 0.81417 0.73060 0.64602 0.81534 0.89060 0.91923 0.03914 0.16802 0.19845 1.17431 0.81423 0.72367 0.62049 0.88176 0.90901 0.86348 0.14299 0.19716 0.09760 1.17428 0.81422 0.72335 0.62834 0.85176 0.89572 0.91505 0.05414 0.16623 0.18704 1.17433 0.81420 0.73090 0.63169 0.93415 0.91837 0.77748 0.14875 0.18530 0.05165 1.17433 0.81420 0.73820 0.65491 0.78372 0.86852 0.96259 0.03703 0.12144 0.19209 1.17425 0.81431 0.72312 0.71398 0.88289 0.90892 0.91340 0.17088 0.21436 0.22275 1.17432 0.81398 0.76124 0.31235 0.81294 0.94977 0.83810 -0.07240 -0.08084 0.17739 1.17442 0.81416 0.78054 0.44372 0.93984 0.81033 0.81616 0.10815 0.12424 0.20979 1.17435 0.81395 0.76241 0.39952 0.92781 0.84336 0.82600 -0.04712 0.10787 0.20522 1.17433 0.81415 0.74771 0.51575 0.91447 0.90819 0.80746 0.10786 0.13150 0.23565 1.17439 0.81410 0.75371 0.54241 0.90812 0.92963 0.77521 0.09478 0.10491 0.21026 1.17442 0.81417 0.75411 0.52821 0.89860 0.91860 0.78312 0.00562 0.10516 0.23961 1.17440 0.81419 0.75303 0.52404 0.92585 0.89266 0.78774 0.14772 -0.02381 0.23643 0.51479 0.26819 0.51658 0.27165 0.51039 0.31889 0.51499 0.26866 0.51213 0.30095 0.51310 0.28794 0.51197 0.27403 0.51092 0.30652 0.51560 0.24516 0.51327 0.28361 0.51495 0.24945 0.51070 0.27587 0.51040 0.26896 0.50989 0.28233 0.51047 0.21386 0.51493 0.25451 0.51281 0.23980 0.51598 0.26333 0.51591 0.25983 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.088712 -0.203172 -0.083267 -0.018064 -0.395924 -0.424706 -0.410119 -0.366817 -0.347032 -0.738862 0.313153 -0.221344 -0.013374 -0.357061 -0.307501 -0.221621 -0.232252 0.217021 0.211775 0.170722 0.216353 0.186920 0.198956 0.213995 0.182556 0.239239 0.203120 0.235599 0.213430 0.220635 0.207784 0.275669 0.230555 0.247388 0.220691 0.224266 0.00000 -1.45220604e+00 -1.32325608e+00 -2.74707128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6911 -3.3634 -0.6982 5.0423 -97.2993 -104.4546 -103.2531 -5.4832 -3.9824 -1.6113 4.3698 -2.7856 -1.5841 -5.4832 -3.9824 -1.6113 57.1064 -13.8499 7.8888 4.1125 0.1681 -17.6170 -5.1331 1.9273 -7.5811 0.9020 -6063.3516 -755.1927 -588.7222 -36.7772 -116.9965 -68.4939 -15.2290 -42.9917 -27.1940 -1171.3581 -1209.6342 -230.2768 9.4587 -41.8333 -8.8417 0 -708.1786954 4.833E-9 1.635E-5 3.2488041,-2.0710409,-1.1777632,-4.0766225,-2.9607918,-1.1979666 C01 [X(C14H19N3)] -1.452206 -1.3232561 -0.2747071 @ 0.000000682 0.000013265 0.000009378 -0.000051676 0.000039687 0.000020456 -0.000011630 0.000036494 0.000010736 0.000006218 -0.000003403 -0.000010254 0.000019510 0.000007960 -0.000030877 -0.000007299 -0.000008111 0.000008786 0.000000996 -0.000004070 -0.000000934 -0.000011492 -0.000029513 0.000012094 0.000032035 0.000008601 -0.000020150 -0.000006004 -0.000011324 0.000010256 0.000046774 -0.000021489 -0.000035096 -0.000022544 -0.000042767 -0.000016752 0.000018905 -0.000022148 0.000002152 -0.000033208 0.000008420 0.000003947 -0.000021305 0.000022957 0.000015564 0.000041987 0.000024701 -0.000009184 -0.000012469 -0.000039807 -0.000014896 -0.000001611 -0.000002613 0.000005587 0.000001513 -0.000010177 0.000009754 0.000000630 0.000006176 0.000011368 -0.000005485 -0.000002046 0.000003917 0.000004069 0.000011056 0.000003228 0.000002105 0.000006726 -0.000003900 -0.000002575 -0.000004122 -0.000001144 0.000000130 0.000018169 -0.000005345 0.000005524 0.000002382 -0.000003535 0.000006035 0.000002047 0.000006079 -0.000019714 -0.000023106 0.000018403 -0.000004323 -0.000005747 -0.000001430 0.000003653 -0.000008255 0.000003668 -0.000001076 0.000005301 0.000010092 0.000008846 0.000011629 0.000005369 0.000013713 0.000006936 -0.000005259 0.000002931 -0.000006683 -0.000006569 -0.000004159 0.000001774 -0.000003242 0.000000316 0.000011101 -0.000002270 210.16989999999993 AuxInfo=1/0/N:10,17,16,7,6,15,14,8,5,12,9,4,13,11,3,1,2/CRV:2.3,3.3,6.3,7.3,10.3,13.3,14.3,15.2/rA:36NNN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s1s2;s4;s2;s2s3;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000209101 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:10,17,16,7,6,15,14,8,5,12,9,4,13,11,3,1,2/CRV:2.3,3.3,6.3,7.3,10.3,13.3,14.3,15.2/rA:36NNN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s1s2;s4;s2;s2s3;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20742.inp" -scrdir="/scratch/" chk=000209101-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209101 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000052 0.084470 0.028835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.400887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.2075232555 208 484 208 62 62 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 36 36 36 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 0 210.16989999999993 AuxInfo=1/0/N:10,17,16,7,6,15,14,8,5,12,9,4,13,11,3,1,2/CRV:2.3,3.3,6.3,7.3,10.3,13.3,14.3,15.2/rA:36NNN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s1s2;s4;s2;s2s3;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421887 0.000000 4.256636 2.295068 0.000000 2.502045 4.869868 6.413533 0.000000 1.483740 3.728590 5.601623 1.546734 0.000000 2.924774 5.229297 6.689394 1.549056 2.529525 0.000000 2.487246 4.333935 5.554876 2.551142 2.934782 1.545226 0.000000 1.485644 3.034213 4.634593 2.959452 2.470763 2.540083 1.540277 0.000000 1.467070 1.473509 3.704754 3.823992 2.464763 4.339547 3.811691 2.464726 0.000000 3.861572 6.197654 7.828897 1.542350 2.543068 2.561635 3.928404 4.378975 5.003292 0.000000 3.677718 1.407370 2.343566 6.174096 4.984356 6.379674 5.350543 3.968023 2.581785 7.496733 0.000000 2.989820 1.403134 1.342169 5.117543 4.280842 5.514645 4.534404 3.596184 2.562742 6.505547 2.254604 0.000000 4.578097 2.258556 1.417030 6.978984 5.959805 7.161363 5.992277 4.816640 3.702324 8.377343 1.439018 2.183561 0.000000 4.471961 2.583583 3.683193 6.940533 5.637814 7.059104 6.094070 4.606122 3.262986 8.167086 1.411992 3.651734 2.495737 0.000000 5.922329 3.602458 2.562060 8.349650 7.310713 8.445845 7.205586 6.024439 4.988023 9.753804 2.470758 3.572153 1.413483 2.898546 0.000000 5.818365 3.779531 4.215223 8.300623 7.033631 8.342691 7.270124 5.835670 4.646574 9.560244 2.405111 4.581985 2.815729 1.411315 2.472249 0.000000 6.426185 4.171885 3.786861 8.918160 7.756158 8.956103 7.756094 6.441911 5.349278 10.267647 2.796734 4.553220 2.420817 2.477305 1.409949 1.426455 0.000000 2.728026 4.837719 6.039047 1.109459 2.152613 2.166676 2.788388 3.319196 4.038362 2.176084 6.206935 4.777770 6.809235 7.159404 8.203785 8.477169 8.932526 0.000000 2.113715 3.868836 5.665911 2.184908 1.107265 3.493150 3.931799 3.413532 2.634760 2.786672 5.156399 4.335087 6.086433 5.855766 7.452421 7.248338 7.938594 2.472768 0.000000 2.164515 4.233689 6.318563 2.178401 1.122446 2.813635 3.365308 2.780342 2.823230 2.742821 5.312340 5.045859 6.461562 5.697989 7.736220 7.097570 7.992204 3.077449 1.796931 0.000000 3.924888 6.173585 7.428896 2.189655 3.494601 1.106919 2.192982 3.504032 5.373197 2.811775 7.340407 6.296477 8.013996 8.081778 9.293700 9.335673 9.876781 2.501420 4.341360 3.824588 0.000000 3.351788 5.638435 7.323919 2.178607 2.811836 1.111160 2.184648 2.830893 4.601661 2.768915 6.676344 6.155037 7.613323 7.149142 8.844752 8.434979 9.193679 3.082740 3.827333 2.634626 1.781117 0.000000 3.437793 5.031187 6.133081 3.515350 3.928964 2.194828 1.106590 2.172588 4.624715 4.745651 5.856456 5.265023 6.459716 6.476034 7.549411 7.544184 8.021876 3.812490 4.972824 4.171040 2.555976 2.502287 0.000000 2.769085 4.335331 5.140605 2.840457 3.358430 2.183302 1.106844 2.167203 4.076480 4.271836 5.413177 4.183234 5.811813 6.362727 7.046224 7.483956 7.781299 2.624049 4.170864 4.059070 2.506764 3.098263 1.785614 0.000000 2.153445 3.578808 5.411170 3.393894 2.772872 2.838129 2.185782 1.121720 2.801684 4.585934 4.290067 4.429018 5.339891 4.590068 6.438699 5.814356 6.622826 4.032345 3.767999 2.610833 3.850578 2.672407 2.478682 3.092999 0.000000 2.112597 2.636529 3.897154 3.950090 3.410142 3.501199 2.185326 1.104539 2.635091 5.423836 3.327534 3.093082 4.002517 4.035706 5.125908 5.125466 5.586335 4.118208 4.216363 3.777628 4.348624 3.848421 2.531330 2.472898 1.795558 0.000000 2.169811 2.088717 4.367996 4.370782 2.954349 4.691134 4.184933 2.701353 1.117632 5.439420 2.659745 3.417240 4.016202 2.826125 5.121123 4.231147 5.186106 4.806234 3.259737 2.884580 5.781649 4.699024 4.825013 4.677701 2.583913 2.863901 0.000000 2.094578 2.124785 4.136394 3.980603 2.540724 4.837304 4.580794 3.394477 1.107222 4.931882 3.188517 2.981403 4.225147 3.832224 5.499917 5.182368 5.876727 4.138260 2.229741 2.929188 5.838194 5.114926 5.496778 4.779704 3.714216 3.690832 1.795952 0.000000 4.184472 6.329743 7.928759 2.204434 2.803251 3.531155 4.749219 5.006007 5.129270 1.106318 7.657720 6.593800 8.518356 8.359039 9.910790 9.760701 10.452551 2.529876 2.590435 3.093203 3.821644 3.797733 5.664794 4.972861 5.272484 6.002621 5.643921 4.818357 0.000000 4.685961 7.038806 8.505116 2.194071 3.510236 2.809778 4.256818 5.026172 5.939683 1.105539 8.356142 7.212847 9.149361 9.087593 10.529841 10.462385 11.109496 2.532556 3.796256 3.767219 2.606667 3.103876 4.954525 4.484813 5.290899 6.037095 6.416779 5.928218 1.786479 0.000000 4.186462 6.527392 8.361296 2.197506 2.815620 2.835009 4.246669 4.560718 5.211489 1.107345 7.730179 7.040522 8.747930 8.222605 10.081608 9.618418 10.454234 3.105038 3.172643 2.549583 3.193961 2.585456 4.927102 4.826874 4.492677 5.657933 5.425203 5.175231 1.789475 1.785908 0.000000 2.821056 2.173363 2.163365 4.517617 3.919224 5.041800 4.210044 3.578459 2.841428 5.873917 3.286742 1.087320 3.244072 4.651223 4.603780 5.651730 5.634649 3.993342 3.908664 4.853807 5.714535 5.821213 5.056296 3.687106 4.555135 3.298724 3.872031 3.102866 5.920775 6.494316 6.541955 0.000000 4.339768 2.958688 4.546563 6.681587 5.306264 6.806737 6.012424 4.478836 3.122074 7.784345 2.203419 4.247086 3.498879 1.095300 3.993730 2.183721 3.469603 7.058483 5.550608 5.163564 7.875554 6.743601 6.391702 6.452394 4.229580 4.127286 2.355573 3.644096 7.987054 8.750647 7.705795 5.130506 0.000000 6.713419 4.436731 2.871962 9.062137 8.118653 9.150711 7.861606 6.804775 5.879801 10.494119 3.465013 4.105873 2.179467 3.992857 1.094336 3.472293 2.193363 8.810290 8.236416 8.630412 9.929596 9.631361 8.184840 7.576509 7.313279 5.863117 6.119232 6.358576 10.638185 11.216135 10.897214 5.032512 5.088053 0.000000 6.588951 4.719480 5.310401 9.023501 7.715346 9.021462 8.001453 6.543375 5.399791 10.217888 3.403817 5.629046 3.911256 2.168251 3.453353 1.095806 2.181840 9.296023 7.949395 7.641435 10.038042 8.998597 8.209443 8.318691 6.358622 5.893510 4.806502 5.905819 10.433695 11.147211 10.174473 6.684820 2.504618 4.365560 0.000000 7.511855 5.265838 4.712870 10.000888 8.843718 9.997065 8.763112 7.471903 6.437297 11.354820 3.891917 5.588420 3.418107 3.456184 2.171477 2.180322 1.095494 10.014087 9.029036 9.055042 10.906039 10.215622 8.966390 8.782957 7.616431 6.585196 6.230864 6.950211 11.546284 12.193083 11.526223 6.659968 4.356379 2.528016 2.493361 0.000000 C14H19N3 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 0 210.16989999999993 AuxInfo=1/0/N:10,17,16,7,6,15,14,8,5,12,9,4,13,11,3,1,2/CRV:2.3,3.3,6.3,7.3,10.3,13.3,14.3,15.2/rA:36NNN2CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s1s7;s1s2;s4;s2;s2s3;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3046655 0.2070528 0.2020586 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= 9870 NPrTT= 49869 LenC2= 8822 LenP2D= 28898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.81D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 202 202 202 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -707.887425012274 -707.918143884895 -0.030718872621 -708.107688167823 -0.189544282928 -708.120151062879 -0.012462895055 -708.176174028092 -0.056022965213 -708.178323535211 -0.002149507119 -708.178601500837 -0.000277965627 -708.178644041473 -0.000042540636 -708.178646548163 -0.000002506690 -708.178651367692 -0.000004819529 -708.178651614940 -0.000000247249 -708.178651558330 0.000000056610 -708.178651667261 -0.000000108931 -708.178651675828 -0.000000008567 -708.178651676102 -0.000000000274 -708.178651676180 -0.000000000078 -708.178651676175 0.000000000005 -708.178651676 17 7.045649518994e+02 -3.989181726763e+03 1.404230599932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812876. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 3.46D+02 9.08D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 1.02D+02 2.34D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 5.22D-01 1.01D-01. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.84D-04 1.43D-03. 59 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 2.89D-08 2.36D-05. 7 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 4.07D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 9.62D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.744 8.514 156.464 -18.999 -3.314 115.623 364.881 15.063 330.286 -46.414 -14.995 187.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2281.800S 2017-11-12T16:52:55.000+01:00 -14.05217 -14.00538 -13.98236 -9.97720 -9.95125 -9.93957 -9.92879 -9.92453 -9.92091 -9.90981 -9.90707 -9.90333 -9.89954 -9.89837 -9.89668 -9.89586 -9.88926 -0.93462 -0.86373 -0.80543 -0.76281 -0.73638 -0.69899 -0.67627 -0.66428 -0.64509 -0.62354 -0.57341 -0.56693 -0.55084 -0.53919 -0.51190 -0.49913 -0.46991 -0.45738 -0.44810 -0.42942 -0.42550 -0.40780 -0.40548 -0.39400 -0.38697 -0.38441 -0.37992 -0.36712 -0.36109 -0.35256 -0.34942 -0.33745 -0.32358 -0.31960 -0.30914 -0.30207 -0.29505 -0.28577 -0.28076 -0.27501 -0.26088 -0.21084 -0.20398 -0.19606 -0.18304 -0.04769 -0.01450 0.00789 0.06589 0.07449 0.07755 0.08622 0.09671 0.10226 0.11022 0.11493 0.11845 0.12124 0.12797 0.13070 0.13548 0.13737 0.14081 0.14872 0.15927 0.16139 0.16314 0.17389 0.17709 0.17753 0.18209 0.18682 0.19236 0.20289 0.20659 0.21699 0.22227 0.23250 0.23644 0.24177 0.24252 0.25218 0.25472 0.26601 0.27567 0.28429 0.29015 0.29818 0.30651 0.30874 0.31362 0.32506 0.32962 0.33105 0.34125 0.34562 0.35764 0.36081 0.36709 0.37070 0.37426 0.37760 0.37937 0.39457 0.40454 0.40673 0.41325 0.42151 0.42450 0.43975 0.44577 0.45162 0.46166 0.46708 0.48049 0.49702 0.49745 0.50828 0.51698 0.53474 0.54437 0.56628 0.57314 0.59690 0.61892 0.62518 0.62798 0.64321 0.67647 0.69696 0.70009 0.71847 0.76656 0.77614 0.79687 0.84030 0.85632 0.87383 0.88001 0.89335 0.91535 0.92568 0.93826 0.95557 0.96738 0.97066 0.98071 0.99631 1.00437 1.04231 1.04803 1.06242 1.07702 1.08488 1.12275 1.12387 1.13437 1.15548 1.16522 1.16908 1.18102 1.20794 1.21788 1.23344 1.24017 1.25663 1.28943 1.31245 1.40960 1.44982 1.46294 1.49680 1.51297 1.56978 22.30476 22.46377 22.49520 22.53125 22.56784 22.57615 22.58192 22.61297 22.63558 22.65833 22.67401 22.67719 22.68330 22.77835 31.51854 31.53616 31.56948 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.088663 -0.203111 -0.083224 -0.017718 -0.396157 -0.424827 -0.410083 -0.366831 -0.346817 -0.738943 0.312883 -0.221342 -0.013466 -0.356882 -0.307504 -0.221564 -0.232275 0.216954 0.211770 0.170749 0.216361 0.186927 0.198932 0.213995 0.182566 0.239252 0.203078 0.235556 0.213426 0.220643 0.207785 0.275669 0.230511 0.247409 0.220655 0.224282 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 N N N C C C C C C C C C C C C C C -0.088663 -0.203111 -0.083224 0.199237 -0.013637 -0.021538 0.002845 0.054987 0.091817 -0.097089 0.312883 0.054327 -0.013466 -0.126371 -0.060095 -0.000909 -0.007993 0.00000 1.45738255e+00 -1.34573766e+00 1.67923839e-03 2.29744195e+02 8.51352484e+00 1.56464248e+02 -1.89992840e+01 -3.31448367e+00 1.15623188e+02 -14.2515 -6.8625 -0.0006 -0.0003 0.0005 3.9070 12.7919 33.4478 50.9576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2710 33.4436 50.9449 129.0835 145.3954 162.7143 196.7373 206.4892 223.0264 237.8853 276.3432 296.5804 336.4252 364.0188 415.0382 420.6852 430.8651 437.3122 483.6206 540.5156 575.3674 582.2618 610.1399 631.0775 742.9369 751.0369 760.1181 767.8775 777.3134 821.8581 836.5471 855.6840 856.4906 860.9465 890.2582 900.2984 935.1692 962.9823 968.4335 975.1456 985.7128 1005.5031 1007.9444 1058.5634 1060.8018 1090.2826 1107.9402 1124.1026 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