Gaussian 09 GINC-KIMIK2029 CBGUSER 000269737 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 282.23409999999984 0 1 AuxInfo=1/0/N:18,17,23,22,12,13,11,10,9,21,20,19,15,7,6,4,5,16,14,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1,22.2,23.2/rA:36N2N2N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s4;s6;s7;s9s11;s7;s1;s2s8;s2s14;s10;s13s17;s3s5;s14;s16;s20;s21s22;s5;s9;s10;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19464.inp" -scrdir="/scratch/" chk=000269737.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 000269737 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 12 12 12 12 12 12 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 20 20 21 21 22 22 23 8 14 15 16 19 5 6 9 8 19 24 7 10 11 13 15 12 25 17 26 12 27 28 18 29 16 20 30 21 18 31 32 22 33 23 34 23 35 36 1.3268 1.393 1.323 1.394 1.1542 1.521 1.4371 1.3772 1.5191 1.4644 1.1373 1.4205 1.4321 1.4309 1.4325 1.456 1.4228 1.0928 1.3715 1.0924 1.3717 1.0898 1.09 1.3715 1.0898 1.429 1.4298 1.0985 1.4296 1.4257 1.0896 1.0893 1.3728 1.0922 1.3729 1.0916 1.4274 1.0909 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 5 5 6 4 4 4 8 8 19 4 4 7 6 6 11 1 1 5 4 4 12 6 6 17 7 7 12 9 9 11 7 7 18 1 1 16 2 2 8 2 2 14 10 10 18 13 13 17 14 14 22 16 16 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 14 16 6 9 9 8 19 24 19 24 24 7 10 10 11 13 13 5 15 15 12 25 25 17 26 26 12 27 27 11 28 28 18 29 29 16 20 20 8 30 30 14 21 21 18 31 31 17 32 32 22 33 33 23 34 34 23 35 35 22 36 36 117.6649 117.6838 120.0662 119.5486 120.3799 109.4401 110.379 109.8289 113.0886 107.1638 106.8308 118.5671 122.902 118.5308 119.7143 119.3992 120.8864 119.829 121.6301 118.5409 120.6462 120.6823 118.6715 120.9507 118.6081 120.4384 120.3835 118.7158 120.9007 120.3075 118.6252 121.0673 120.6088 118.5296 120.8616 120.6174 119.664 119.7185 121.7784 118.1838 120.0339 120.622 119.83 119.5478 120.3625 120.9035 118.7338 120.1466 121.0412 118.8121 119.2878 118.4309 122.2812 119.3807 118.429 122.1903 121.0383 120.5006 118.461 121.0268 120.5285 118.4447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 3 3 19 19 5 5 20 20 -1 -2 181.3212 estimate D2E/DX2|estimate D2E/DX2 180.4421 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 14 14 8 8 16 16 15 15 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 19 19 24 24 4 4 10 10 4 4 7 7 6 6 13 13 6 6 11 11 1 1 5 5 4 4 25 25 6 6 26 26 7 7 27 27 7 7 29 29 1 1 20 20 1 1 16 16 2 2 14 14 10 10 31 31 14 14 33 33 16 16 34 34 20 20 35 35 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 8 8 14 14 15 15 16 16 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 5 15 16 20 8 30 14 21 8 19 24 8 19 24 7 10 7 10 12 25 12 25 1 15 1 15 1 15 11 13 11 13 17 26 17 26 12 27 12 27 18 29 18 29 2 30 2 30 11 28 11 28 18 31 18 31 9 28 9 28 17 32 17 32 2 21 2 21 22 33 22 33 23 34 23 34 13 32 13 32 23 35 23 35 22 36 22 36 21 36 21 36 -179.3923 0.5673 -0.102 179.8021 0.1969 -179.0768 0.2652 -179.8968 -108.9364 125.9822 8.4466 70.2249 -54.8565 -172.3921 178.8831 -1.1142 -0.2712 179.7315 -179.2283 0.8276 -0.0697 179.9862 -117.4987 62.5405 5.9985 -173.9623 123.4564 -56.5044 0.3845 -179.6166 -179.618 0.3808 179.645 -0.9649 -0.3523 179.0378 -0.1607 179.788 179.8405 -0.2108 -0.1179 179.9169 179.881 -0.0842 -0.6482 178.6124 179.3119 -1.4275 0.3035 -179.7195 -179.7513 0.2257 0.0541 179.9143 -179.3249 0.5353 -0.1851 179.8384 179.8673 -0.1092 -0.1857 179.9613 179.7787 -0.0743 -0.3296 179.8319 179.7663 -0.0722 -179.8622 0.0635 0.0428 179.9685 -179.7814 0.1836 0.0584 -179.9766 0.22 -179.9237 -179.6432 0.2131 0.0003 179.9739 -179.9224 0.0512 -0.0155 179.9884 -179.9792 0.0247 -0.0143 179.9818 -179.9884 0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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= 13530 NPrTT= 70647 LenC2= 11695 LenP2D= 37820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.77D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00382 0.01379 0.01543 0.01659 0.01693 0.01704 0.01711 0.01733 0.01759 0.01893 0.01909 0.01930 0.01935 0.01947 0.01966 0.01980 0.01992 0.02073 0.02089 0.02092 0.02097 0.02104 0.02138 0.02163 0.02185 0.02246 0.02258 0.02279 0.02643 0.05677 0.06240 0.06649 0.08177 0.10316 0.13181 0.15872 0.15991 0.15993 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16021 0.16099 0.18545 0.21725 0.21978 0.22000 0.22125 0.22592 0.22919 0.23269 0.23672 0.24137 0.24486 0.24581 0.24849 0.24932 0.25004 0.27435 0.30055 0.30409 0.31037 0.33412 0.34014 0.34484 0.34561 0.34622 0.34688 0.34716 0.34746 0.34820 0.34837 0.34852 0.34883 0.34954 0.36364 0.37098 0.37972 0.38748 0.39026 0.39228 0.39720 0.40169 0.41016 0.41114 0.41395 0.43191 0.44821 0.45063 0.48161 0.48500 0.48716 0.49687 0.49875 0.51025 0.57007 0.58665 1.22011 RFO step: Lambda=-3.06615460D-08. 1 2 3 0.00221731 0.00000138 0.00000000 0.00000062 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.53974 2.62625 2.53910 2.63129 2.25240 2.92416 2.73032 2.64578 2.90400 2.79194 2.08739 2.74874 2.71694 2.70728 2.71097 2.72489 2.69433 2.07093 2.63922 2.06986 2.63608 2.07171 2.06894 2.63553 2.07213 2.74052 2.69840 2.07194 2.69837 2.70165 2.06997 2.06944 2.64179 2.06772 2.64153 2.06791 2.70833 2.06973 2.06968 2.04333 2.03579 2.12213 2.06148 2.09901 1.91984 1.94445 1.91272 1.94643 1.88197 1.85618 2.06179 2.16661 2.05479 2.09115 2.08550 2.10654 2.06784 2.12700 2.08769 2.11504 2.07981 2.08834 2.11938 2.10003 2.06371 2.10492 2.07339 2.10487 2.09445 2.08549 2.10325 2.11409 2.06806 2.10103 2.11049 2.08619 2.08651 2.14143 2.03906 2.10267 2.10833 2.08668 2.08817 2.10357 2.09182 2.08779 2.08903 2.10303 2.09112 2.08902 2.06201 2.13214 2.08936 2.06135 2.13248 2.10774 2.09239 2.08305 2.10556 2.09433 2.08329 3.17608 3.15120 3.10422 0.00187 -0.00211 3.13672 -0.00007 -3.13377 -0.00019 -3.14005 -1.84031 2.27523 0.22587 1.26518 -0.90246 -2.95182 3.10520 -0.03726 0.00047 3.14120 -3.11106 0.03060 -0.00506 3.13659 -1.64330 1.45995 0.52319 -2.65674 2.55485 -0.62508 0.00294 -3.14019 -3.13784 0.00222 3.14129 -0.01278 -0.00117 3.12795 -0.00184 3.13922 3.14131 -0.00082 -0.00013 -3.14082 3.13991 -0.00078 -0.00082 3.13260 -3.10273 0.03069 0.00623 -3.13597 -3.13542 0.00556 -0.00198 3.13668 -3.13135 0.00731 -0.00270 3.13952 3.13944 -0.00153 -0.00303 -3.14133 3.13764 -0.00066 0.00132 3.14118 -3.13752 0.00234 -3.14121 -0.00332 -0.00234 3.13555 3.13935 -0.00167 -0.00053 -3.14155 0.00411 -3.14075 -3.13456 0.00377 0.00055 3.14052 -3.13719 0.00279 -0.00128 -3.14140 3.13972 -0.00040 0.00130 3.14143 -3.13868 0.00144 -0.00002 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 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-0.00002 -0.00007 -0.00007 0.00007 0.00007 0.00009 0.00008 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 2.53968 2.62632 2.53908 2.63138 2.25243 2.92415 2.73024 2.64582 2.90394 2.79205 2.08731 2.74875 2.71692 2.70725 2.71098 2.72488 2.69429 2.07095 2.63921 2.06986 2.63611 2.07171 2.06894 2.63552 2.07213 2.74052 2.69837 2.07197 2.69834 2.70166 2.06997 2.06943 2.64180 2.06772 2.64155 2.06791 2.70828 2.06973 2.06968 2.04325 2.03573 2.12214 2.06143 2.09905 1.91975 1.94443 1.91277 1.94647 1.88193 1.85624 2.06176 2.16661 2.05481 2.09116 2.08549 2.10654 2.06790 2.12708 2.08754 2.11503 2.07973 2.08843 2.11936 2.10010 2.06366 2.10493 2.07336 2.10490 2.09442 2.08551 2.10326 2.11409 2.06807 2.10103 2.11051 2.08617 2.08650 2.14145 2.03911 2.10260 2.10834 2.08665 2.08819 2.10358 2.09180 2.08780 2.08903 2.10303 2.09111 2.08903 2.06201 2.13215 2.08936 2.06133 2.13250 2.10775 2.09238 2.08305 2.10556 2.09433 2.08330 3.17637 3.15119 3.10408 0.00195 -0.00218 3.13673 -0.00009 -3.13395 -0.00015 -3.14003 -1.84233 2.27325 0.22378 1.26308 -0.90453 -2.95399 3.10513 -0.03719 0.00048 3.14135 -3.11108 0.03062 -0.00517 3.13653 -1.64129 1.46176 0.52513 -2.65501 2.55687 -0.62327 0.00301 -3.14015 -3.13791 0.00212 3.14122 -0.01284 -0.00109 3.12803 -0.00189 3.13920 3.14129 -0.00081 -0.00007 -3.14079 3.13994 -0.00078 -0.00086 3.13273 -3.10255 0.03103 0.00635 -3.13603 -3.13535 0.00545 -0.00198 3.13670 -3.13136 0.00732 -0.00274 3.13966 3.13937 -0.00142 -0.00302 -3.14136 3.13768 -0.00066 0.00133 3.14121 -3.13759 0.00229 -3.14119 -0.00343 -0.00223 3.13552 3.13932 -0.00159 -0.00058 -3.14149 0.00407 -3.14075 -3.13462 0.00374 0.00048 3.14046 -3.13711 0.00286 -0.00119 -3.14133 3.13970 -0.00044 0.00127 3.14141 -3.13871 0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.007361 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048186e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 20 20 21 21 22 22 23 8 14 15 16 19 5 6 9 8 19 24 7 10 11 13 15 12 25 17 26 12 27 28 18 29 16 20 30 21 18 31 32 22 33 23 34 23 35 36 1.344 1.3898 1.3436 1.3924 1.1919 1.5474 1.4448 1.4001 1.5367 1.4774 1.1046 1.4546 1.4377 1.4326 1.4346 1.442 1.4258 1.0959 1.3966 1.0953 1.395 1.0963 1.0948 1.3947 1.0965 1.4502 1.4279 1.0964 1.4279 1.4297 1.0954 1.0951 1.398 1.0942 1.3978 1.0943 1.4332 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 5 5 6 4 4 4 8 8 19 4 4 7 6 6 11 1 1 5 4 4 12 6 6 17 7 7 12 9 9 11 7 7 18 1 1 16 2 2 8 2 2 14 10 10 18 13 13 17 14 14 22 16 16 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 14 16 6 9 9 8 19 24 19 24 24 7 10 10 11 13 13 5 15 15 12 25 25 17 26 26 12 27 27 11 28 28 18 29 29 16 20 20 8 30 30 14 21 21 18 31 31 17 32 32 22 33 33 23 34 34 23 35 35 22 36 36 117.0741 116.642 121.5889 118.1142 120.2645 109.9989 111.4088 109.5908 111.5223 107.8287 106.3511 118.1318 124.1373 117.7308 119.8142 119.4901 120.6956 118.4785 121.8679 119.6157 121.1826 119.1645 119.6529 121.4315 120.323 118.2418 120.6029 118.7968 120.6004 120.003 119.4898 120.5071 121.1287 118.4911 120.3802 120.922 119.5297 119.5482 122.6952 116.8294 120.4739 120.7986 119.5577 119.6436 120.5257 119.8525 119.6216 119.6928 120.4948 119.8122 119.6921 118.1447 122.1629 119.7113 118.1067 122.182 120.7647 119.8854 119.3499 120.64 119.996 119.364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 3 19 5 20 -1 181.9762 -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 14 14 8 8 16 16 15 15 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 19 19 24 24 4 4 10 10 4 4 7 7 6 6 13 13 6 6 11 11 1 1 5 5 4 4 25 25 6 6 26 26 7 7 27 27 7 7 29 29 1 1 20 20 1 1 16 16 2 2 14 14 10 10 31 31 14 14 33 33 16 16 34 34 20 20 35 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 8 8 14 14 15 15 16 16 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 5 15 16 20 8 30 14 21 8 19 24 8 19 24 7 10 7 10 12 25 12 25 1 15 1 15 1 15 11 13 11 13 17 26 17 26 12 27 12 27 18 29 18 29 2 30 2 30 11 28 11 28 18 31 18 31 9 28 9 28 17 32 17 32 2 21 2 21 22 33 22 33 23 34 23 34 13 32 13 32 23 35 23 35 22 36 22 36 21 36 21 177.8586 0.1073 -0.1209 179.7211 -0.0042 -179.5518 -0.0107 -179.9116 -105.4421 130.3613 12.9414 72.4896 -51.707 -169.1269 177.915 -2.1348 0.0271 179.9773 -178.2503 1.753 -0.2901 179.7132 -94.1544 83.6489 29.9765 -152.2202 146.3821 -35.8146 0.1684 -179.9195 -179.7851 0.1271 179.9827 -0.7321 -0.0669 179.2183 -0.1053 179.8638 179.9836 -0.0472 -0.0077 -179.9557 179.9036 -0.0444 -0.0468 179.4848 -177.7732 1.7584 0.3571 -179.6781 -179.6462 0.3185 -0.1135 179.7185 -179.4131 0.4188 -0.1545 179.8811 179.8769 -0.0875 -0.1736 -179.9849 179.7735 -0.0379 0.0754 179.9763 -179.7666 0.1343 -179.9783 -0.1904 -0.1341 179.6538 179.8718 -0.0957 -0.0304 -179.9978 0.2355 -179.9519 -179.5969 0.2158 0.0314 179.9388 -179.7476 0.1598 -0.0735 -179.9891 179.8926 -0.023 0.0746 179.9907 -179.8333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.23409999999984 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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 1.15975 0.83021 0.88768 0.76996 0.92382 1.17454 0.82802 -0.11498 0.28533 0.23175 1.15978 0.83023 0.89102 0.76317 0.92801 1.17868 0.81015 -0.10731 0.28172 0.24104 1.16035 0.82964 0.94737 0.73270 0.82776 1.09108 0.82689 0.20596 0.14962 0.20445 1.17433 0.81378 0.75136 0.38977 0.85490 0.84435 0.90672 -0.07239 0.06314 -0.12200 1.17418 0.81390 0.71899 0.70317 0.90871 0.84957 0.93258 0.01391 0.08157 0.13201 1.17430 0.81372 0.75107 0.47291 0.87653 0.83593 0.91595 -0.00735 0.12502 -0.08764 1.17432 0.81378 0.75637 0.43147 0.87588 0.83214 0.91472 -0.11769 0.07723 -0.17575 1.17440 0.81394 0.76818 0.40440 0.87849 0.90773 0.77741 -0.16468 0.08175 0.19971 1.17434 0.81396 0.75099 0.57021 0.88785 0.83388 0.91310 0.19842 0.21368 0.04671 1.17433 0.81395 0.75189 0.52303 0.89165 0.83602 0.90970 0.16597 0.17295 0.11187 1.17435 0.81396 0.75360 0.56003 0.89067 0.82692 0.91092 0.20776 0.20596 0.12251 1.17436 0.81409 0.75392 0.52472 0.87127 0.82662 0.92974 0.04062 0.15776 0.14743 1.17436 0.81396 0.75405 0.54578 0.87374 0.81950 0.93398 0.16338 0.18073 0.17141 1.17435 0.81394 0.76764 0.36042 0.88395 0.91457 0.79598 0.00354 0.04372 0.19900 1.17437 0.81404 0.76647 0.53008 0.91782 0.91232 0.76843 0.16117 0.18687 0.20341 1.17435 0.81392 0.76721 0.37102 0.89009 0.90622 0.79810 -0.04995 0.09051 0.19498 1.17438 0.81407 0.75379 0.53561 0.86796 0.82517 0.92978 0.06354 0.16840 0.15256 1.17438 0.81411 0.75462 0.52633 0.87793 0.83147 0.91469 0.15583 0.20155 -0.01256 1.17455 0.81358 0.77804 0.30757 0.79829 0.95524 0.79866 0.21945 0.13628 0.21885 1.17437 0.81400 0.75691 0.54590 0.90418 0.95663 0.76430 0.03105 0.19099 0.20524 1.17438 0.81400 0.75739 0.54091 0.90264 0.95708 0.76401 0.04020 0.16130 0.20563 1.17440 0.81411 0.75854 0.52140 0.93372 0.92082 0.76201 0.10672 -0.01034 0.22746 1.17440 0.81412 0.75784 0.52470 0.93498 0.91866 0.76395 0.12056 -0.02243 0.22679 0.49623 0.26072 0.51471 0.22276 0.52159 0.26449 0.51814 0.23509 0.51769 0.24680 0.51828 0.23588 0.51436 0.22132 0.51819 0.24535 0.51829 0.24497 0.51177 0.21495 0.51226 0.22298 0.51690 0.24223 0.51706 0.24302 0.1179 3.8502 1.1428 4.0180 -102.5851 -151.0401 -122.5627 8.4329 -3.2244 -8.2400 22.8108 -25.6441 2.8333 8.4329 -3.2244 -8.2400 -87.2618 58.1641 -26.2878 -4.4176 40.6492 40.0885 33.8010 -0.7810 13.0919 -10.4876 -7055.3561 -2093.2672 -1012.9461 -27.5084 63.5723 -203.4426 -46.8953 268.6647 0.2745 -1506.5104 -1486.0780 -476.6617 -7.5911 27.4880 -49.9363 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 0 282.23409999999984 AuxInfo=1/0/N:18,17,23,22,12,13,11,10,9,21,20,19,15,7,6,4,5,16,14,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1,22.2,23.2/rA:36N2N2N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s4;s6;s7;s9s11;s7;s1;s2s8;s2s14;s10;s13s17;s3s5;s14;s16;s20;s21s22;s5;s9;s10;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877328 0.000000 3.556149 5.909466 0.000000 3.329497 4.504614 3.538919 0.000000 2.477380 3.827622 2.668925 1.547400 0.000000 4.569659 5.044531 4.722973 1.444824 2.612315 0.000000 5.605476 6.066280 5.798168 2.486989 3.925935 1.454572 0.000000 1.343972 2.444930 3.549594 2.526362 1.536731 3.543195 4.740399 0.000000 3.449992 5.120091 3.753153 1.400087 2.529135 2.467142 2.837242 3.163067 0.000000 5.196819 5.117394 5.262488 2.546778 3.065247 1.437743 2.475707 3.954264 3.808161 0.000000 5.651428 6.529070 5.903805 2.848269 4.393988 2.498070 1.432629 5.092522 2.442913 3.790839 0.000000 4.730105 6.120906 5.027158 2.461756 3.860200 2.866634 2.456235 4.453816 1.425778 4.302776 1.394955 0.000000 6.884617 6.945697 7.043779 3.800246 5.107262 2.495650 1.434583 5.905934 4.271821 2.829890 2.491735 3.767195 0.000000 1.389754 2.471810 4.859954 4.507042 3.746571 5.617280 6.569883 2.331930 4.559160 6.175070 6.579815 5.685793 7.783262 0.000000 2.435529 1.343635 4.874974 3.317042 2.575046 3.854877 5.018681 1.441950 4.144456 3.905418 5.594915 5.234584 5.944308 2.737836 0.000000 2.471017 1.392419 5.904147 4.996415 4.282387 5.819715 6.774031 2.747090 5.292134 6.143036 6.977910 6.319867 7.811629 1.450222 2.328533 0.000000 6.532054 6.125450 6.586681 3.816026 4.461718 2.472218 2.844501 5.277686 4.938361 1.396613 4.277124 5.131540 2.442198 7.430035 5.031107 7.254852 0.000000 7.281829 6.977948 7.384522 4.316202 5.327926 2.872527 2.464092 6.133647 5.132110 2.454130 3.770732 4.920115 1.394664 8.160788 5.957323 8.027142 1.429653 0.000000 2.804967 4.899696 1.191916 2.499249 1.477430 3.699312 4.876606 2.492028 2.975697 4.226226 5.114633 4.341004 6.119230 4.173260 3.781626 5.055924 5.593067 6.421694 0.000000 2.434460 3.763893 5.474612 5.607652 4.911529 6.821051 7.671528 3.642488 5.385041 7.501777 7.477712 6.424556 8.947068 1.427931 4.165079 2.486886 8.775062 9.437947 5.037553 0.000000 3.763142 2.437088 7.221071 6.372126 5.709922 7.146505 8.012219 4.174271 6.574427 7.448485 8.156549 7.500880 8.993710 2.488080 3.640723 1.427918 8.479577 9.207304 6.437702 2.860668 0.000000 3.707315 4.228383 6.846591 6.827540 6.160662 7.947287 8.750034 4.775464 6.619200 8.565811 8.557428 7.561027 9.960859 2.443545 4.981475 2.835980 9.773919 10.423351 6.391884 1.397972 2.459671 0.000000 4.228129 3.710073 7.615554 7.156313 6.497162 8.089922 8.902160 4.989651 7.137728 8.543203 8.862999 8.042609 9.982336 2.838392 4.772159 2.443657 9.643038 10.320035 6.994102 2.461311 1.397839 1.433188 0.000000 3.301424 4.011437 3.150794 2.181927 1.104597 2.693452 4.137293 2.149678 3.431567 2.590483 4.909597 4.637422 5.091717 4.442175 2.689709 4.729151 3.932616 5.021382 2.078895 5.697050 6.135452 6.872630 7.060082 0.000000 2.948112 5.143348 3.302507 2.157926 2.694593 3.456778 3.933107 3.086530 1.095890 4.699214 3.431065 2.186296 5.367686 4.057221 4.291688 5.041627 5.918426 6.204366 2.728733 4.666544 6.279342 5.955130 6.656901 3.751532 0.000000 4.879809 4.715963 4.879741 2.812748 2.730110 2.203856 3.478788 3.574151 4.201347 1.095322 4.693090 4.978130 3.924631 5.848274 3.465809 5.781779 2.144292 3.435035 3.853208 7.207830 7.100405 8.264931 8.219047 1.925231 4.914845 0.000000 6.657263 7.453480 6.913480 3.944553 5.490200 3.484846 2.183445 6.147628 3.442770 4.657396 1.096303 2.169042 2.706833 7.516709 6.590742 7.884945 4.898826 4.097480 6.177479 8.349708 8.992482 9.373572 9.667127 5.988286 4.343676 5.634055 0.000000 5.207012 6.802154 5.526978 3.443854 4.712665 3.961315 3.452441 5.179028 2.183661 5.397609 2.166835 1.094838 4.655862 6.064545 6.034676 6.814453 6.200595 5.894620 4.999304 6.586818 7.899816 7.680081 8.277478 5.583555 2.506924 6.057281 2.508815 0.000000 7.715133 7.814043 7.894474 4.666850 6.066578 3.481501 2.182006 6.825387 4.892002 3.926380 2.702313 4.092575 1.096523 8.573143 6.883955 8.619101 3.442175 2.166628 7.018859 9.667328 9.745417 10.650171 10.686132 6.135354 5.969270 5.021143 2.453150 4.795948 0.000000 3.418142 2.082621 5.277234 3.365890 2.785217 3.496804 4.691128 2.210192 4.444740 3.189439 5.521677 5.423874 5.407464 3.834091 1.096424 3.317724 4.173667 5.203521 4.136265 5.261470 4.515931 6.051373 5.742603 2.517029 4.819707 2.689583 6.493729 6.343492 6.397020 0.000000 7.169600 6.497352 7.177364 4.704982 5.099575 3.461683 3.939859 5.858143 5.918359 2.161801 5.372469 6.203321 3.430390 8.016701 5.455030 7.724079 1.095381 2.189026 6.208077 9.403760 8.906357 10.358258 10.136345 4.381101 6.849841 2.460214 5.975485 7.279708 4.343280 4.476482 0.000000 8.342410 7.863359 8.433408 5.411299 6.396385 3.967547 3.458742 7.174952 6.200288 3.440542 4.656325 5.892840 2.166659 9.179967 6.901984 8.965601 2.190859 1.095098 7.486585 10.470141 10.095234 11.415434 11.245500 6.028295 7.280045 4.326988 4.796931 6.816326 2.504935 6.083492 2.515508 0.000000 2.640372 4.637492 5.054625 5.655984 4.993962 6.984282 7.797050 3.976152 5.258380 7.779762 7.475926 6.295030 9.146650 2.170305 4.800485 3.468209 9.101807 9.726488 4.826180 1.094188 3.954603 2.186348 3.466878 5.872508 4.377058 7.515757 8.335507 6.342887 9.838918 5.877983 9.786143 10.789653 0.000000 4.636403 2.641811 8.041841 6.937178 6.315777 7.534419 8.377214 4.809816 7.260975 7.686795 8.635371 8.126241 9.224137 3.468875 3.976200 2.169957 8.591051 9.325528 7.185785 3.954683 1.094291 3.465887 2.186512 6.605042 7.091323 7.331467 9.439011 8.588050 9.970859 4.655334 8.925216 10.136792 5.048417 0.000000 4.594216 5.323427 7.487872 7.711495 7.070912 8.885764 9.639233 5.753997 7.377752 9.570727 9.339918 8.267677 10.884445 3.438632 6.054782 3.931072 10.796100 11.410483 7.160781 2.163268 3.442310 1.095253 2.189146 7.829279 6.622603 9.285917 10.115736 8.269137 11.535009 7.132008 11.407518 12.412522 2.526276 4.363779 0.000000 5.323121 4.597872 8.690421 8.216060 7.579376 9.107723 9.879306 6.063503 8.179334 9.535017 9.825079 9.027042 10.918196 3.933440 5.752206 3.439404 10.587860 11.244499 8.085692 3.443580 2.164312 2.189279 1.095228 8.115783 7.702905 9.214256 10.587213 9.221773 11.592335 6.670366 11.053042 12.137612 4.364095 2.528316 2.507068 0.000000 0.4968403 0.1506354 0.1409915 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= 247 247 247 248 248 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 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= 13530 NPrTT= 70647 LenC2= 11690 LenP2D= 37701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.01D-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= 245 246 246 246 246 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -932.635773993733 -932.636996645197 -0.001222651465 -932.754210339532 -0.117213694335 -932.568441260464 0.185769079068 -932.887034359641 -0.318593099177 -932.897157941840 -0.010123582199 -932.897823468792 -0.000665526952 -932.898031066281 -0.000207597489 -932.898052530654 -0.000021464373 -932.898149498985 -0.000096968331 -932.898148572088 0.000000926897 -932.898149939214 -0.000001367126 -932.898149943837 -0.000000004623 -932.898149989034 -0.000000045197 -932.898149994687 -0.000000005653 -932.898149995067 -0.000000000380 -932.898149995106 -0.000000000039 -932.898149995149 -0.000000000044 -932.898149995 18 9.290215066837e+02 -5.503979900990e+03 1.973635782006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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. 4.63751792e-02 1.51479659e+00 4.49627188e-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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009415485 -0.009468683 0.002428438 -0.011571504 0.012337410 0.002995887 -0.003626245 -0.085203855 -0.006032955 0.005805706 0.005703897 -0.012755977 0.002083168 0.003314230 -0.018300690 -0.009810599 -0.004273147 -0.008938366 0.012516163 0.005078768 0.012230723 0.001118300 0.013017703 -0.004000073 -0.001724726 -0.005574798 0.014556608 -0.012984010 -0.010046689 0.003067777 0.012424112 0.010405340 -0.004458076 -0.012088886 -0.010935243 0.007288413 -0.001241338 -0.006334686 0.015029669 0.001623695 -0.010024340 0.000705437 0.011608695 -0.012742898 -0.003021085 -0.000729382 0.009528760 -0.000009060 0.011412117 0.010572947 -0.007367587 0.003730894 0.007901103 -0.014674129 0.000044629 0.078144873 0.003512110 0.018414929 -0.009298767 -0.004968249 0.017000727 0.010672275 -0.005438313 -0.017387735 0.005516513 0.004948090 -0.016766799 -0.006841555 0.005135301 -0.005201074 -0.007989122 0.016784300 -0.001955172 -0.001561539 -0.001073253 0.001641110 0.002800797 -0.003721328 0.003055683 0.001172707 0.002851400 0.000605315 -0.000759555 0.003429542 0.002991047 0.001073240 0.003004528 -0.001757854 0.000079460 0.000251693 -0.000572067 0.000792505 -0.003901074 0.003346442 0.002503548 -0.000256313 0.000991497 -0.001195571 -0.000301565 0.000863359 0.001750579 -0.000281605 -0.002051689 -0.002346766 0.000635776 -0.002393022 0.002230560 0.000644008 0.085203855 0.013538934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.908342405643 -932.908417891250 -0.000075485607 -932.908417201782 0.000000689468 -932.908645633514 -0.000228431732 -932.908643265366 0.000002368149 -932.908646385333 -0.000003119967 -932.908646297301 0.000000088032 -932.908646445480 -0.000000148179 -932.908646449347 -0.000000003868 -932.908646450107 -0.000000000760 -932.908646450088 0.000000000019 -932.908646450112 -0.000000000025 -932.908646450 12 9.281710667500e+02 -5.477043463295e+03 1.960693456736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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. (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 -14.030288 -14.028910 -14.012278 -9.978345 -9.970610 -9.964665 -9.963359 -9.962284 -9.948107 -9.940081 -9.936135 -9.931418 -9.931071 -9.930670 -9.926539 -9.925845 -9.922403 -9.921324 -9.919376 -9.919008 -9.918654 -9.918147 -9.917302 -0.919835 -0.854947 -0.835294 -0.812078 -0.794091 -0.768242 -0.748567 -0.712003 -0.700317 -0.687367 -0.685250 -0.656035 -0.621386 -0.596560 -0.577744 -0.569696 -0.562975 -0.547273 -0.511947 -0.500660 -0.481067 -0.475166 -0.469274 -0.458735 -0.441332 -0.435832 -0.422831 -0.414757 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2.914421 3.179046 3.416815 4.072472 57.412387 57.412267 57.411390 57.406276 57.413560 57.414203 57.400786 57.402189 57.405604 57.405973 57.397935 57.396276 57.397792 57.399648 57.388535 57.404799 57.400558 57.381883 57.390367 57.380937 80.060118 80.067317 80.067295 9.281710667500D+02 PT5371.200S 2018-03-17T22:17:32.000+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 C C C C C C H H H H H H H H H H H H H 0.023917 0.023509 0.024176 0.396034 -0.328590 0.129556 0.417539 0.158681 -0.403130 -0.351341 -0.466677 -0.240542 -0.430888 0.042899 -0.434987 0.043545 -0.285236 -0.238359 -0.200520 -0.343579 -0.317539 -0.208852 -0.213578 0.243043 0.262528 0.213921 0.246779 0.235510 0.245837 0.264326 0.236463 0.236736 0.273273 0.264760 0.240873 0.239912 0.00000 -9.96466 -9.96336 -9.96228 -9.94811 -9.94008 -9.93614 -9.93142 -9.93107 -9.93067 -9.92654 -9.92585 -9.92240 -9.92132 -9.91938 -9.91901 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.15978 0.83019 0.88763 0.78945 0.91619 1.13002 0.86770 -0.05577 0.28733 0.19140 1.15983 0.83018 0.89435 0.77664 0.91627 1.12902 0.85247 -0.04532 0.27586 0.20129 1.16045 0.82960 0.95431 0.75367 0.82135 1.06055 0.82410 0.21969 0.15797 0.21832 1.17438 0.81381 0.74962 0.42785 0.84301 0.84681 0.88991 -0.05909 0.04468 -0.08948 1.17421 0.81391 0.71898 0.73352 0.89869 0.84184 0.93878 0.02948 0.07199 0.13747 1.17435 0.81376 0.74988 0.50560 0.86238 0.83662 0.90585 -0.00417 0.10011 -0.10989 1.17436 0.81381 0.75586 0.44339 0.86374 0.83637 0.90490 -0.08966 0.06959 -0.19419 1.17442 0.81396 0.76861 0.39534 0.86317 0.89163 0.79903 -0.14857 0.05006 0.14125 1.17437 0.81398 0.75217 0.57803 0.87928 0.83846 0.90014 0.19591 0.21249 0.03653 1.17436 0.81399 0.75070 0.54781 0.87695 0.83582 0.90658 0.17441 0.17357 0.12300 1.17438 0.81399 0.75318 0.57358 0.87586 0.82846 0.90767 0.20773 0.20289 0.12349 1.17439 0.81412 0.75370 0.53385 0.85899 0.82996 0.92256 0.06156 0.15803 0.14031 1.17439 0.81399 0.75330 0.56166 0.86229 0.82258 0.92597 0.15972 0.17296 0.18143 1.17437 0.81394 0.76831 0.36840 0.86714 0.89341 0.82565 0.02752 0.06533 0.14287 1.17439 0.81406 0.76658 0.52672 0.88560 0.89350 0.81468 0.18128 0.18546 0.21293 1.17437 0.81393 0.76797 0.37498 0.88830 0.89023 0.80622 -0.03690 0.09843 0.16050 1.17441 0.81410 0.75430 0.53948 0.85536 0.82764 0.92136 0.07530 0.16915 0.13780 1.17441 0.81414 0.75440 0.53529 0.86944 0.83555 0.90226 0.16570 0.19735 -0.00716 1.17462 0.81366 0.78213 0.34451 0.78349 0.94024 0.78349 0.22569 0.11556 0.22564 1.17439 0.81402 0.75658 0.55918 0.88595 0.93216 0.79376 0.04571 0.18687 0.19163 1.17440 0.81402 0.75714 0.55425 0.88034 0.93102 0.79868 0.06461 0.16534 0.17145 1.17443 0.81414 0.75858 0.53372 0.90387 0.89680 0.79738 0.10443 0.01551 0.21386 1.17443 0.81414 0.75793 0.53725 0.91103 0.89567 0.79230 0.14669 0.01333 0.17440 0.50892 0.23814 0.51183 0.22315 0.51925 0.26974 0.51531 0.24160 0.51527 0.25199 0.51543 0.24323 0.51529 0.23245 0.51572 0.25268 0.51548 0.25111 0.51086 0.21944 0.51080 0.22618 0.51457 0.24680 0.51461 0.24729 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 C C C C C C H H H H H H H H H H H H H -0.003919 0.009413 -0.000018 0.358500 -0.358865 0.165506 0.421827 0.251094 -0.381366 -0.377178 -0.461239 -0.247457 -0.428290 0.053068 -0.455181 0.061951 -0.268898 -0.241379 -0.189032 -0.340274 -0.311255 -0.212727 -0.217171 0.252944 0.265024 0.211015 0.243084 0.232740 0.241337 0.252266 0.231606 0.233412 0.269702 0.263027 0.238625 0.238107 0.00000 -3.14951189e-02 1.53512606e+00 6.60529508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0801 3.9019 1.6789 4.2485 -105.1701 -150.8775 -121.8914 7.5507 -5.6252 -9.5640 20.8095 -24.8978 4.0883 7.5507 -5.6252 -9.5640 -78.4838 63.9636 -10.7154 1.5936 49.8382 59.4390 26.8761 -1.8457 25.3228 -6.8635 -7016.5280 -2157.8897 -1182.3209 -67.0405 9.2510 -185.1378 -54.0876 244.5897 13.9486 -1485.7143 -1426.7274 -522.5818 -13.8354 18.6284 -20.5941 0 -932.9086465 4.377E-9 1.583E-5 15.4713786,-18.510902,3.0395233,5.6137525,-4.1821784,-7.1105637 C01 [X(C20H13N3)] -0.0314951 1.5351261 0.6605295 @ 0.000046326 -0.000010130 -0.000013980 0.000024174 0.000030290 -0.000014873 0.000003975 0.000010808 -0.000012929 0.000021928 0.000024713 -0.000013285 -0.000002854 0.000046278 -0.000026840 -0.000008444 -0.000028501 -0.000020631 0.000006387 0.000000116 0.000028130 -0.000024542 -0.000018476 0.000016176 0.000001146 0.000011917 0.000038427 -0.000009963 -0.000008429 0.000016621 0.000006830 0.000003243 -0.000016750 -0.000019474 -0.000031742 -0.000016750 -0.000000749 -0.000007685 0.000002619 -0.000032137 0.000017700 0.000002926 0.000010826 -0.000002490 0.000006475 -0.000035571 -0.000016817 0.000022632 0.000008632 0.000005193 0.000009432 0.000000504 -0.000003060 0.000002404 -0.000006522 -0.000041808 -0.000009908 0.000022963 0.000007956 -0.000008294 0.000023251 0.000003394 0.000001311 -0.000016013 0.000030862 -0.000009349 -0.000006655 -0.000027281 0.000012491 -0.000013454 0.000014637 0.000016343 -0.000009354 -0.000009537 -0.000014862 0.000002301 0.000010782 -0.000003600 -0.000001671 -0.000009733 0.000000476 -0.000000743 -0.000003812 -0.000002387 0.000001740 -0.000006102 0.000003765 0.000008291 0.000004692 -0.000004592 -0.000002456 0.000002217 0.000004758 0.000002381 -0.000003036 0.000011461 -0.000005426 -0.000001810 -0.000008294 0.000000766 0.000003543 0.000004720 0.000001378 -0.000003264 -0.000003042 0.000002230 0.000005374 -0.000000801 282.23409999999984 AuxInfo=1/0/N:18,17,23,22,12,13,11,10,9,21,20,19,15,7,6,4,5,16,14,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1,22.2,23.2/rA:36N2N2N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s4;s6;s7;s9s11;s7;s1;s2s8;s2s14;s10;s13s17;s3s5;s14;s16;s20;s21s22;s5;s9;s10;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000269737 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:18,17,23,22,12,13,11,10,9,21,20,19,15,7,6,4,5,16,14,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1,22.2,23.2/rA:36N2N2N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s4;s6;s7;s9s11;s7;s1;s2s8;s2s14;s10;s13s17;s3s5;s14;s16;s20;s21s22;s5;s9;s10;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23623.inp" -scrdir="/scratch/" chk=000269737-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 000269737 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 12 12 12 12 12 12 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000035 0.094867 0.028831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154225e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.2702765159 256 604 256 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 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 0 282.23409999999984 AuxInfo=1/0/N:18,17,23,22,12,13,11,10,9,21,20,19,15,7,6,4,5,16,14,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1,22.2,23.2/rA:36N2N2N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s4;s6;s7;s9s11;s7;s1;s2s8;s2s14;s10;s13s17;s3s5;s14;s16;s20;s21s22;s5;s9;s10;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877328 0.000000 3.556149 5.909465 0.000000 3.329498 4.504613 3.538919 0.000000 2.477381 3.827621 2.668925 1.547399 0.000000 4.569659 5.044531 4.722973 1.444823 2.612315 0.000000 5.605477 6.066279 5.798168 2.486989 3.925935 1.454572 0.000000 1.343972 2.444929 3.549594 2.526363 1.536731 3.543195 4.740399 0.000000 3.449993 5.120091 3.753153 1.400088 2.529135 2.467142 2.837241 3.163068 0.000000 5.196820 5.117393 5.262488 2.546777 3.065247 1.437743 2.475707 3.954264 3.808161 0.000000 5.651429 6.529070 5.903805 2.848269 4.393988 2.498070 1.432630 5.092523 2.442913 3.790839 0.000000 4.730105 6.120906 5.027158 2.461756 3.860199 2.866634 2.456234 4.453817 1.425778 4.302776 1.394954 0.000000 6.884617 6.945696 7.043779 3.800246 5.107261 2.495649 1.434582 5.905935 4.271820 2.829890 2.491735 3.767194 0.000000 1.389754 2.471810 4.859955 4.507043 3.746571 5.617281 6.569884 2.331931 4.559160 6.175070 6.579815 5.685794 7.783262 0.000000 2.435530 1.343634 4.874974 3.317041 2.575046 3.854877 5.018681 1.441950 4.144456 3.905418 5.594916 5.234584 5.944309 2.737836 0.000000 2.471017 1.392419 5.904148 4.996416 4.282387 5.819715 6.774031 2.747090 5.292135 6.143036 6.977911 6.319868 7.811630 1.450223 2.328533 0.000000 6.532056 6.125451 6.586681 3.816027 4.461719 2.472219 2.844502 5.277687 4.938361 1.396614 4.277125 5.131540 2.442199 7.430035 5.031108 7.254853 0.000000 7.281830 6.977948 7.384522 4.316202 5.327926 2.872527 2.464091 6.133647 5.132109 2.454130 3.770732 4.920114 1.394664 8.160788 5.957323 8.027142 1.429653 0.000000 2.804967 4.899695 1.191916 2.499248 1.477430 3.699312 4.876606 2.492028 2.975697 4.226226 5.114632 4.341003 6.119229 4.173261 3.781626 5.055924 5.593068 6.421694 0.000000 2.434459 3.763892 5.474612 5.607652 4.911528 6.821051 7.671528 3.642488 5.385041 7.501776 7.477713 6.424557 8.947068 1.427931 4.165078 2.486886 8.775063 9.437946 5.037553 0.000000 3.763142 2.437088 7.221071 6.372126 5.709922 7.146505 8.012219 4.174271 6.574427 7.448485 8.156549 7.500880 8.993710 2.488080 3.640723 1.427917 8.479577 9.207303 6.437703 2.860668 0.000000 3.707314 4.228384 6.846591 6.827540 6.160662 7.947287 8.750034 4.775464 6.619200 8.565810 8.557428 7.561028 9.960860 2.443545 4.981475 2.835980 9.773920 10.423351 6.391884 1.397972 2.459671 0.000000 4.228129 3.710073 7.615554 7.156313 6.497162 8.089922 8.902159 4.989651 7.137728 8.543203 8.862999 8.042609 9.982336 2.838391 4.772159 2.443656 9.643039 10.320035 6.994102 2.461310 1.397839 1.433188 0.000000 3.301425 4.011436 3.150794 2.181927 1.104597 2.693452 4.137293 2.149678 3.431567 2.590484 4.909597 4.637421 5.091717 4.442175 2.689709 4.729151 3.932617 5.021382 2.078894 5.697050 6.135452 6.872631 7.060082 0.000000 2.948112 5.143348 3.302507 2.157927 2.694593 3.456778 3.933107 3.086531 1.095890 4.699214 3.431064 2.186296 5.367686 4.057222 4.291688 5.041627 5.918427 6.204366 2.728733 4.666544 6.279342 5.955130 6.656901 3.751532 0.000000 4.879810 4.715963 4.879741 2.812748 2.730110 2.203857 3.478789 3.574151 4.201347 1.095323 4.693091 4.978130 3.924631 5.848274 3.465810 5.781780 2.144292 3.435035 3.853208 7.207830 7.100405 8.264932 8.219047 1.925231 4.914846 0.000000 6.657264 7.453480 6.913480 3.944554 5.490200 3.484846 2.183445 6.147629 3.442770 4.657396 1.096303 2.169042 2.706832 7.516709 6.590742 7.884945 4.898827 4.097480 6.177479 8.349708 8.992482 9.373573 9.667127 5.988286 4.343676 5.634056 0.000000 5.207012 6.802154 5.526978 3.443855 4.712665 3.961315 3.452441 5.179028 2.183661 5.397610 2.166835 1.094839 4.655862 6.064545 6.034676 6.814454 6.200596 5.894620 4.999304 6.586819 7.899816 7.680081 8.277478 5.583555 2.506923 6.057282 2.508815 0.000000 7.715133 7.814042 7.894474 4.666850 6.066577 3.481500 2.182006 6.825387 4.892001 3.926379 2.702313 4.092574 1.096522 8.573143 6.883955 8.619101 3.442175 2.166627 7.018858 9.667328 9.745416 10.650171 10.686132 6.135353 5.969270 5.021143 2.453149 4.795948 0.000000 3.418143 2.082620 5.277234 3.365889 2.785217 3.496805 4.691128 2.210192 4.444741 3.189439 5.521678 5.423874 5.407465 3.834091 1.096424 3.317724 4.173668 5.203522 4.136265 5.261470 4.515931 6.051373 5.742602 2.517029 4.819707 2.689583 6.493730 6.343493 6.397020 0.000000 7.169600 6.497352 7.177365 4.704982 5.099575 3.461683 3.939859 5.858143 5.918359 2.161802 5.372469 6.203321 3.430391 8.016701 5.455030 7.724079 1.095381 2.189026 6.208077 9.403760 8.906357 10.358259 10.136345 4.381101 6.849841 2.460214 5.975485 7.279709 4.343280 4.476482 0.000000 8.342410 7.863358 8.433408 5.411298 6.396385 3.967547 3.458742 7.174952 6.200287 3.440542 4.656326 5.892840 2.166659 9.179967 6.901984 8.965601 2.190858 1.095098 7.486584 10.470141 10.095234 11.415434 11.245500 6.028295 7.280045 4.326988 4.796930 6.816326 2.504935 6.083492 2.515508 0.000000 2.640372 4.637492 5.054625 5.655985 4.993963 6.984282 7.797050 3.976152 5.258381 7.779762 7.475926 6.295030 9.146650 2.170306 4.800485 3.468210 9.101808 9.726488 4.826181 1.094188 3.954604 2.186348 3.466878 5.872508 4.377058 7.515758 8.335507 6.342887 9.838918 5.877983 9.786144 10.789653 0.000000 4.636404 2.641812 8.041841 6.937178 6.315777 7.534420 8.377214 4.809817 7.260975 7.686795 8.635372 8.126242 9.224138 3.468875 3.976201 2.169957 8.591051 9.325528 7.185785 3.954683 1.094292 3.465888 2.186512 6.605043 7.091323 7.331468 9.439012 8.588051 9.970859 4.655335 8.925216 10.136792 5.048418 0.000000 4.594216 5.323427 7.487872 7.711495 7.070912 8.885764 9.639233 5.753997 7.377752 9.570727 9.339918 8.267677 10.884445 3.438632 6.054782 3.931072 10.796100 11.410482 7.160781 2.163268 3.442310 1.095252 2.189145 7.829279 6.622604 9.285918 10.115737 8.269137 11.535008 7.132008 11.407518 12.412521 2.526276 4.363780 0.000000 5.323121 4.597873 8.690421 8.216060 7.579376 9.107723 9.879306 6.063503 8.179335 9.535017 9.825079 9.027042 10.918196 3.933440 5.752206 3.439404 10.587861 11.244499 8.085692 3.443580 2.164312 2.189279 1.095228 8.115783 7.702905 9.214256 10.587214 9.221773 11.592334 6.670366 11.053042 12.137612 4.364095 2.528316 2.507068 0.000000 C20H13N3 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 0 282.23409999999984 AuxInfo=1/0/N:18,17,23,22,12,13,11,10,9,21,20,19,15,7,6,4,5,16,14,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.1,22.2,23.2/rA:36N2N2N1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s4;s6;s7;s9s11;s7;s1;s2s8;s2s14;s10;s13s17;s3s5;s14;s16;s20;s21s22;s5;s9;s10;s11;s12;s13;s15;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4968403 0.1506354 0.1409915 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= 13530 NPrTT= 70647 LenC2= 11690 LenP2D= 37701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.01D-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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -932.664375409149 -932.738736628139 -0.074361218989 -932.739747981108 -0.001011352969 -932.467879517287 0.271868463820 -932.887759658614 -0.419880141327 -932.906825096907 -0.019065438292 -932.908387259741 -0.001562162834 -932.908547740883 -0.000160481143 -932.908567235698 -0.000019494814 -932.908573730373 -0.000006494676 -932.908677875586 -0.000104145213 -932.908684647434 -0.000006771847 -932.908678829698 0.000005817736 -932.908685610400 -0.000006780703 -932.908685839890 -0.000000229490 -932.908685843662 -0.000000003772 -932.908685844086 -0.000000000424 -932.908685844127 -0.000000000041 -932.908685844168 -0.000000000041 -932.908685844 19 9.281709037236e+02 -5.477043515819e+03 1.960693649735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 7.86D+02 1.51D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.11D+02 2.09D+00. 108 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.14D+00 1.07D-01. 108 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.41D-03 3.03D-03. 92 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.81D-07 5.32D-05. 18 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.92D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 6.50D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 545 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.971 35.669 216.978 21.825 23.312 176.314 589.404 113.177 497.164 68.043 82.046 371.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5066.900S 2018-03-17T22:38:54.000+01:00 -14.03029 -14.02891 -14.01227 -9.97836 -9.97061 -9.96467 -9.96336 -9.96229 -9.94810 -9.94008 -9.93613 -9.93142 -9.93107 -9.93066 -9.92654 -9.92585 -9.92239 -9.92132 -9.91937 -9.91900 -9.91865 -9.91814 -9.91730 -0.91984 -0.85495 -0.83529 -0.81208 -0.79409 -0.76824 -0.74857 -0.71200 -0.70032 -0.68736 -0.68525 -0.65603 -0.62139 -0.59656 -0.57774 -0.56969 -0.56298 -0.54727 -0.51195 -0.50066 -0.48107 -0.47516 -0.46928 -0.45873 -0.44133 -0.43583 -0.42283 -0.41476 -0.40613 -0.40194 -0.39812 -0.39435 -0.38840 -0.38207 -0.36517 -0.36070 -0.34347 -0.33881 -0.33669 -0.32775 -0.32046 -0.31287 -0.31109 -0.30313 -0.29890 -0.29015 -0.28827 -0.26816 -0.25997 -0.25072 -0.23627 -0.23412 -0.21297 -0.20623 -0.11668 -0.08593 -0.07320 -0.05508 -0.04380 -0.02917 -0.01110 -0.00611 0.01551 0.03495 0.06318 0.08583 0.09335 0.09575 0.10159 0.10365 0.10995 0.11592 0.12061 0.12314 0.12509 0.12894 0.13277 0.13839 0.14263 0.15660 0.16515 0.17919 0.18459 0.19144 0.19750 0.19922 0.20737 0.21149 0.21816 0.22744 0.23270 0.24148 0.24396 0.24445 0.25012 0.25501 0.26056 0.27491 0.27908 0.28144 0.29034 0.29574 0.29980 0.30803 0.31228 0.31742 0.31986 0.32468 0.32984 0.33331 0.33634 0.34284 0.34759 0.35340 0.35501 0.35659 0.36105 0.36552 0.37312 0.37570 0.37851 0.38112 0.38669 0.38859 0.39329 0.39491 0.39994 0.40353 0.41240 0.41362 0.42017 0.42191 0.43272 0.43911 0.44570 0.45632 0.46060 0.47061 0.48048 0.48541 0.50150 0.50828 0.51156 0.52285 0.53030 0.54138 0.55721 0.56532 0.57704 0.58386 0.59354 0.59745 0.60120 0.60477 0.60615 0.61881 0.63009 0.63395 0.65131 0.65659 0.66393 0.67681 0.68942 0.69253 0.71377 0.72799 0.75382 0.75671 0.77061 0.79620 0.81785 0.82525 0.83029 0.86296 0.87772 0.90355 0.91525 0.91849 0.93543 0.94642 0.95426 0.95885 0.97246 0.97462 0.98580 0.99745 0.99991 1.00849 1.04083 1.08855 1.11227 1.12118 1.12483 1.12688 1.16956 1.18227 1.19850 1.22924 1.24766 1.27123 1.28051 1.29152 1.30564 1.34596 1.38638 1.44927 1.45541 1.46369 1.48924 1.53106 22.25034 22.29668 22.43901 22.46755 22.52626 22.54348 22.55277 22.55783 22.56713 22.61836 22.62130 22.63138 22.64883 22.66076 22.67014 22.68476 22.72823 22.74725 22.75725 22.78469 31.49300 31.52314 31.55193 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 C C C C C C H H H H H H H H H H H H H -0.003828 0.009421 -0.000084 0.358552 -0.358901 0.165514 0.421796 0.250925 -0.381373 -0.377184 -0.461279 -0.247500 -0.428325 0.053048 -0.455081 0.061941 -0.268923 -0.241399 -0.188939 -0.340291 -0.311254 -0.212655 -0.217184 0.252958 0.265026 0.211019 0.243100 0.232767 0.241349 0.252252 0.231621 0.233427 0.269722 0.263034 0.238608 0.238119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C C C C C C C C C C C C -0.003828 0.009421 -0.000084 0.358552 -0.105943 0.165514 0.421796 0.250925 -0.116348 -0.166164 -0.218179 -0.014733 -0.186976 0.053048 -0.202829 0.061941 -0.037302 -0.007972 -0.188939 -0.070568 -0.048220 0.025953 0.020935 0.00000 -3.99870402e-02 -1.34428646e+00 9.92570912e-01 3.24971497e+02 3.56693736e+01 2.16977732e+02 2.18254469e+01 2.33124740e+01 1.76314223e+02 -2.7334 -0.0008 -0.0005 0.0004 1.4278 11.0760 12.9492 22.5469 35.7178 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 12.3175 21.6925 35.6210 79.2764 93.2933 125.9566 133.2541 170.7763 173.5398 176.6728 241.2254 282.1167 306.0339 376.2554 403.8266 407.6350 411.6435 429.9540 438.7047 470.8805 491.0831 503.1741 514.5699 522.5084 528.0342 554.2720 572.7400 603.4123 632.9155 648.5290 677.9095 727.7333 744.3691 755.1358 775.3353 781.8453 787.1340 793.0482 808.8174 816.2215 847.7669 876.6567 890.9693 896.4695 918.3563 931.0337 953.8330 961.4515 976.4691 980.2472 988.9777 996.2831 1002.5406 1010.6933 1024.4036 1034.6244 1083.4475 1111.6576 1146.2656 1152.9941 1175.7544 1177.7520 1183.6362 1200.1122 1219.6914 1237.9211 1245.1179 1255.1184 1273.2913 1278.9980 1300.0185 1341.0693 1376.2909 1380.9146 1405.0569 1414.4581 1416.1175 1442.5734 1456.4230 1457.4349 1476.8560 1519.7771 1528.1039 1550.5960 1587.1123 1599.6826 1616.7195 1633.5272 2204.7983 3032.6304 3123.2660 3124.6203 3127.6627 3130.9887 3138.1850 3139.2615 3147.3991 3152.0817 3162.4027 3165.8975 3166.9195 3176.0015 5.5565 5.6284 5.3404 5.9230 9.1515 6.4277 4.8216 5.9358 4.3464 4.0940 4.4381 6.4403 6.0642 6.4233 5.7821 4.3283 4.5178 4.2753 4.7069 3.2601 4.2449 6.0174 4.8518 7.3466 5.2977 5.6835 4.1624 8.8676 5.5030 3.8866 3.7889 3.9548 1.4748 3.8662 2.1441 2.2250 4.6365 2.2067 2.5151 1.6163 4.3310 1.9538 1.7509 4.9247 1.5357 1.4590 5.1976 1.5036 1.3633 4.1445 1.3761 1.3895 1.3317 2.0728 4.1415 2.2296 2.2677 1.7678 1.5725 1.4482 1.1677 1.3733 1.2244 1.9377 1.7807 1.9769 2.0521 1.9177 1.6518 2.5931 2.0444 2.2187 2.3334 2.0101 3.1968 4.9153 3.8126 2.4467 2.4347 2.7856 3.4685 3.8123 7.2203 6.8717 7.5181 5.2557 6.4684 6.5233 12.5976 1.0808 1.0914 1.0864 1.0870 1.0875 1.0863 1.0918 1.0945 1.0898 1.0992 1.1004 1.0958 1.1005 0.0005 0.0016 0.0040 0.0219 0.0469 0.0601 0.0504 0.1020 0.0771 0.0753 0.1522 0.3020 0.3346 0.5358 0.5556 0.4238 0.4510 0.4657 0.5337 0.4259 0.6032 0.8976 0.7569 1.1817 0.8703 1.0287 0.8045 1.9023 1.2988 0.9631 1.0259 1.2340 0.4814 1.2989 0.7594 0.8013 1.6925 0.8177 0.9694 0.6345 1.8340 0.8847 0.8189 2.3319 0.7631 0.7451 2.7861 0.8189 0.7659 2.3464 0.7930 0.8126 0.7886 1.2475 2.5606 1.4062 1.5684 1.2871 1.2174 1.1343 0.9511 1.1224 1.0106 1.6443 1.5608 1.7850 1.8745 1.7799 1.5779 2.4992 2.0358 2.3510 2.6041 2.2584 3.7184 5.7941 4.5047 2.9999 3.0428 3.4861 4.4572 5.1879 9.9337 9.7344 11.1577 7.9240 9.9612 10.2558 36.0809 5.8564 6.2729 6.2496 6.2652 6.2812 6.3029 6.3396 6.3878 6.3795 6.4769 6.4979 6.4754 6.5405 0.0653 0.5874 0.2689 0.2126 1.8502 3.4436 0.5251 0.6439 4.9034 2.3805 3.9999 0.2590 0.9658 0.8882 2.4903 5.1143 13.3168 4.2562 3.9697 0.8918 2.1614 2.0080 2.3174 0.2197 0.7818 3.2355 2.6473 2.3950 5.2062 1.3476 0.4850 1.8989 4.0183 3.3743 49.8985 39.0013 3.8454 89.6027 35.9903 25.8251 3.0797 11.5926 0.4632 3.0483 12.0007 0.1834 7.3206 2.8480 4.5856 5.4347 0.3964 1.3809 0.0089 11.0636 6.5191 6.0370 5.4950 6.7709 18.1154 2.0786 0.7649 3.0288 3.7547 2.1792 23.6050 7.4168 3.4696 1.1219 20.2438 8.4861 3.1970 3.8408 23.7782 17.6578 3.3824 0.6616 5.4027 7.7894 1.7397 1.3210 31.8893 12.3583 36.5573 7.4131 0.1751 4.9804 1.0615 0.4509 8.5913 4.7985 21.7171 2.7021 3.2955 1.5292 2.8531 9.7875 42.5766 7.2417 23.3287 21.9111 9.9781 24.0283 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.00 -0.05 0.02 -0.02 0.18 -0.05 -0.06 0.02 0.01 -0.07 0.03 0.01 -0.06 0.04 -0.04 -0.01 -0.02 -0.06 0.00 -0.02 0.03 -0.03 0.05 0.04 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