Gaussian 09 GINC-KIMIK2032 CBGUSER 000283391 EM64L-G09RevD.01 30-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 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,12,14,13,15,6,8,7,9,16,10,11,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s5;s1;s1s2;s6;s7;s8;s9;s2s10;s12s14;s13s15;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10397.inp" -scrdir="/scratch/" chk=000283391.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 000283391 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 3 10 11 11 16 4 5 19 6 8 7 9 12 20 13 21 14 22 15 23 16 24 25 17 26 18 27 17 28 18 29 30 31 32 1.4823 1.4041 1.4123 1.3504 1.3968 1.5231 1.5209 1.1323 1.4046 1.3999 1.4033 1.4011 1.3963 1.0891 1.3971 1.0895 1.399 1.0913 1.398 1.091 1.3959 1.0728 1.0776 1.3994 1.0891 1.3989 1.0893 1.3972 1.0895 1.3981 1.0893 1.0754 1.0886 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 11 1 1 1 4 4 5 3 3 6 3 3 7 4 4 12 5 5 13 4 4 14 5 5 15 1 1 16 1 1 2 6 6 17 7 7 18 8 8 17 9 9 18 2 2 10 12 12 14 13 13 15 1 1 1 2 3 3 3 3 3 3 4 4 4 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 10 11 11 16 4 5 19 5 19 19 6 8 8 7 9 9 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 2 25 25 17 26 26 18 27 27 17 28 28 18 29 29 10 30 30 14 31 31 15 32 32 127.1784 125.7246 107.0148 106.5985 112.184 109.9809 106.3618 112.1187 107.4364 108.4943 117.7844 122.506 119.7087 118.7698 121.4503 119.7793 120.0777 120.2502 119.6707 120.0118 120.2906 119.6953 119.9755 120.5942 119.4289 119.9872 120.2199 119.7922 106.0231 123.2904 130.6749 110.1743 123.6404 126.1852 120.156 119.874 119.97 120.1474 119.8486 120.0038 120.2927 119.6558 120.0515 120.2024 119.7795 120.0182 110.1818 121.1261 128.6919 119.788 120.0622 120.1498 119.8702 120.0409 120.0888 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 3 3 11 11 3 3 10 10 16 16 11 11 1 1 5 5 19 19 1 1 4 4 19 19 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 1 1 24 24 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 10 10 10 10 11 11 11 11 11 11 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 5 19 4 5 19 16 24 16 24 2 25 2 25 1 25 10 30 6 8 6 8 6 8 7 9 7 9 7 9 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 2 30 2 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 32 96.6015 -28.9146 -146.2063 -79.6676 154.8163 37.5246 -177.6622 3.4602 -0.8291 -179.7067 177.7591 -2.3455 0.8671 -179.2375 -0.5318 179.5761 -0.006 179.823 156.8912 -23.4502 -78.771 100.8876 40.3433 -139.9981 -84.4308 95.2797 150.016 -30.2735 31.5255 -148.764 179.9301 0.3632 0.2616 -179.3054 179.9054 0.3409 -0.4424 179.9932 -179.8877 0.669 0.3968 -179.0465 179.8183 0.1257 -0.4741 179.8333 0.0546 -179.9881 179.6241 -0.4186 -0.0816 -179.9477 179.3651 -0.5011 0.309 -179.5922 179.8786 -0.0227 0.237 -179.7684 179.9309 -0.0745 0.5319 -179.2806 179.2948 -0.5177 -0.1897 179.7667 179.853 -0.1906 -0.157 179.9255 179.709 -0.2086 0.0079 -179.9484 179.9088 -0.0475 0.0793 179.9968 -179.9153 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8600 LenP2D= 28701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00162 0.00516 0.01166 0.01428 0.01458 0.01826 0.01879 0.02034 0.02044 0.02077 0.02086 0.02089 0.02091 0.02105 0.02108 0.02109 0.02112 0.02115 0.02117 0.02117 0.02121 0.02123 0.02126 0.02260 0.05049 0.05355 0.06126 0.06358 0.06778 0.15301 0.15941 0.15972 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16010 0.16030 0.16772 0.18969 0.19682 0.21979 0.21989 0.22002 0.22040 0.22571 0.23359 0.23486 0.23736 0.24829 0.25139 0.26321 0.30258 0.31127 0.32050 0.34638 0.34678 0.34817 0.34869 0.34893 0.34901 0.34904 0.34933 0.34947 0.34977 0.35258 0.36361 0.36674 0.37019 0.37688 0.41588 0.41659 0.41805 0.41945 0.42253 0.44859 0.45080 0.45243 0.45608 0.45703 0.45829 0.45867 0.46077 0.47477 0.50607 0.54160 RFO step: Lambda=-2.05420316D-08. 1 2 0.00118340 0.00000074 0.00000045 0.00000004 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 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 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 2.81109 2.65115 2.63600 2.54729 2.65704 2.90335 2.90506 2.09561 2.67996 2.67332 2.67926 2.67561 2.66622 2.07380 2.66721 2.07350 2.67347 2.06997 2.67107 2.07022 2.64056 2.05194 2.05590 2.67452 2.07058 2.67394 2.07029 2.66984 2.07057 2.67115 2.07052 2.05509 2.07045 2.07054 2.22915 2.18629 1.86538 1.83378 1.96015 1.92996 1.83660 1.98504 1.87550 1.86701 2.06738 2.13699 2.07881 2.07815 2.12640 2.07835 2.10588 2.08714 2.09015 2.10558 2.08592 2.09166 2.09945 2.09146 2.09222 2.10106 2.08793 2.09413 1.84488 2.13141 2.30634 1.95099 2.14020 2.19196 2.09504 2.09222 2.09592 2.09447 2.09283 2.09588 2.10080 2.08736 2.09501 2.09872 2.08989 2.09458 1.92971 2.11403 2.23941 2.08639 2.09820 2.09859 2.08818 2.09711 2.09788 1.66872 -0.56923 -2.57938 -1.38927 2.65596 0.64581 -3.07788 0.09549 -0.00760 -3.11742 3.08047 -0.05304 0.00796 -3.12555 -0.00476 3.12847 -0.00027 3.13272 2.83385 -0.31116 -1.24074 1.89744 0.82223 -2.32278 -1.36197 1.75391 2.69688 -0.47042 0.62903 -2.53827 3.13530 0.00034 -0.00299 -3.13795 -3.13475 0.01858 0.00340 -3.12645 3.11674 -0.01736 0.00014 -3.13396 -3.11387 0.03987 0.00201 -3.12744 0.00042 3.13810 3.13537 -0.01014 -0.00218 3.13871 3.13190 -0.01040 -0.00127 -3.13729 3.12858 -0.00744 -0.00213 -3.14093 3.12727 -0.01153 0.00500 -3.12722 3.11029 -0.02193 0.00175 3.13783 -3.13592 0.00016 0.00206 3.13958 -3.13883 -0.00130 -0.00133 -3.13741 3.13467 -0.00141 0.00008 -3.13744 3.13887 0.00135 0.00001 0.00005 -0.00003 0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00003 0.00000 0.00002 -0.00003 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 -0.00002 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 -0.00001 -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 0.00000 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 0.00005 0.00015 -0.00009 0.00009 0.00009 -0.00002 -0.00002 0.00005 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00009 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00019 -0.00015 -0.00003 -0.00008 -0.00009 0.00003 -0.00001 -0.00003 0.00005 0.00006 -0.00003 0.00002 0.00000 0.00009 -0.00009 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00006 -0.00001 -0.00018 0.00019 0.00007 0.00016 -0.00022 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00012 0.00007 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00081 0.00090 0.00081 0.00069 0.00078 0.00070 -0.00007 -0.00024 0.00002 -0.00015 0.00012 0.00001 0.00001 -0.00010 -0.00004 0.00007 0.00005 0.00001 0.00049 0.00054 0.00043 0.00048 0.00052 0.00058 -0.00156 -0.00151 -0.00144 -0.00138 -0.00152 -0.00147 0.00013 0.00021 0.00008 0.00016 -0.00017 -0.00027 -0.00012 -0.00021 0.00000 -0.00002 -0.00005 -0.00007 -0.00004 -0.00002 0.00001 0.00004 0.00003 0.00002 -0.00004 -0.00006 0.00004 0.00002 0.00005 0.00004 0.00004 0.00003 0.00014 0.00013 0.00005 0.00005 0.00002 0.00003 -0.00005 0.00000 0.00014 0.00018 -0.00011 -0.00008 -0.00009 -0.00006 0.00002 -0.00002 0.00004 -0.00001 0.00007 0.00004 0.00008 0.00005 -0.00007 -0.00002 -0.00007 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00005 -0.00002 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 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00029 -0.00029 -0.00026 -0.00025 -0.00026 -0.00022 0.00003 0.00004 0.00000 0.00001 -0.00007 -0.00007 -0.00003 -0.00004 0.00005 0.00006 -0.00005 -0.00007 0.00005 0.00010 0.00006 0.00011 0.00003 0.00008 -0.00015 -0.00027 -0.00018 -0.00029 -0.00017 -0.00028 0.00006 0.00005 0.00001 -0.00001 -0.00002 -0.00007 0.00004 -0.00001 -0.00004 -0.00004 0.00007 0.00007 0.00008 0.00007 -0.00003 -0.00005 -0.00005 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00004 -0.00006 0.00001 -0.00004 0.00003 0.00003 0.00005 0.00002 0.00004 0.00004 0.00002 -0.00001 -0.00002 -0.00007 0.00001 -0.00007 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00011 0.00003 0.00004 -0.00004 0.00007 0.00017 -0.00011 0.00009 0.00009 0.00002 -0.00005 0.00004 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00011 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00013 0.00000 -0.00006 -0.00006 0.00002 -0.00001 -0.00004 0.00006 0.00004 -0.00004 0.00005 0.00000 0.00011 -0.00012 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00003 -0.00021 0.00024 0.00004 0.00021 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00014 0.00008 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00052 0.00061 0.00056 0.00044 0.00052 0.00047 -0.00004 -0.00020 0.00002 -0.00014 0.00006 -0.00006 -0.00002 -0.00014 0.00001 0.00013 0.00001 -0.00006 0.00054 0.00065 0.00049 0.00060 0.00055 0.00066 -0.00171 -0.00177 -0.00161 -0.00168 -0.00169 -0.00175 0.00019 0.00025 0.00009 0.00015 -0.00019 -0.00034 -0.00008 -0.00023 -0.00005 -0.00006 0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 -0.00005 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00014 0.00016 -0.00001 0.00007 -0.00002 0.00005 -0.00002 0.00005 0.00015 0.00023 -0.00007 -0.00006 -0.00010 -0.00009 -0.00005 -0.00002 -0.00003 0.00000 0.00008 0.00007 0.00006 0.00005 0.00004 0.00001 -0.00003 -0.00006 2.81116 2.65132 2.63589 2.54738 2.65713 2.90338 2.90501 2.09565 2.67999 2.67331 2.67924 2.67565 2.66622 2.07378 2.66725 2.07348 2.67348 2.06996 2.67104 2.07022 2.64046 2.05193 2.05589 2.67452 2.07057 2.67391 2.07028 2.66983 2.07057 2.67118 2.07051 2.05508 2.07044 2.07053 2.22929 2.18616 1.86538 1.83372 1.96008 1.92998 1.83659 1.98500 1.87556 1.86704 2.06734 2.13704 2.07881 2.07826 2.12628 2.07836 2.10588 2.08712 2.09016 2.10557 2.08593 2.09166 2.09944 2.09147 2.09221 2.10106 2.08788 2.09418 1.84485 2.13120 2.30658 1.95102 2.14041 2.19172 2.09504 2.09222 2.09592 2.09447 2.09285 2.09586 2.10082 2.08737 2.09499 2.09871 2.08992 2.09455 1.92976 2.11389 2.23950 2.08638 2.09822 2.09857 2.08819 2.09711 2.09787 1.66925 -0.56863 -2.57883 -1.38883 2.65649 0.64629 -3.07792 0.09528 -0.00758 -3.11755 3.08053 -0.05310 0.00794 -3.12569 -0.00475 3.12860 -0.00027 3.13267 2.83439 -0.31051 -1.24025 1.89803 0.82278 -2.32212 -1.36368 1.75214 2.69527 -0.47210 0.62734 -2.54003 3.13549 0.00059 -0.00290 -3.13781 -3.13494 0.01824 0.00333 -3.12668 3.11669 -0.01743 0.00016 -3.13396 -3.11383 0.03992 0.00198 -3.12745 0.00041 3.13811 3.13530 -0.01018 -0.00216 3.13871 3.13194 -0.01038 -0.00127 -3.13728 3.12873 -0.00728 -0.00214 -3.14086 3.12725 -0.01147 0.00498 -3.12717 3.11045 -0.02170 0.00168 3.13777 -3.13601 0.00007 0.00201 3.13957 -3.13886 -0.00130 -0.00125 -3.13734 3.13473 -0.00136 0.00013 -3.13743 3.13884 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.004641 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.679721e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 3 10 11 11 16 4 5 19 6 8 7 9 12 20 13 21 14 22 15 23 16 24 25 17 26 18 27 17 28 18 29 30 31 32 1.4876 1.4029 1.3949 1.348 1.406 1.5364 1.5373 1.109 1.4182 1.4147 1.4178 1.4159 1.4109 1.0974 1.4114 1.0972 1.4147 1.0954 1.4135 1.0955 1.3973 1.0858 1.0879 1.4153 1.0957 1.415 1.0955 1.4128 1.0957 1.4135 1.0957 1.0875 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 11 1 1 1 4 4 5 3 3 6 3 3 7 4 4 12 5 5 13 4 4 14 5 5 15 1 1 16 1 1 2 6 6 17 7 7 18 8 8 17 9 9 18 2 2 10 12 12 14 13 13 15 1 1 1 2 3 3 3 3 3 3 4 4 4 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 10 11 11 16 4 5 19 5 19 19 6 8 8 7 9 9 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 2 25 25 17 26 26 18 27 27 17 28 28 18 29 29 10 30 30 14 31 31 15 32 32 127.7212 125.2653 106.8785 105.0679 112.308 110.5788 105.2293 113.7343 107.4582 106.9715 118.452 122.4406 119.1071 119.0693 121.8338 119.0808 120.658 119.5842 119.7567 120.6408 119.5145 119.8433 120.2895 119.8317 119.8753 120.3821 119.6297 119.9846 105.7038 122.1208 132.1436 111.7834 122.6246 125.5902 120.0368 119.8754 120.0874 120.0045 119.9106 120.0849 120.367 119.5971 120.0352 120.2477 119.7416 120.0105 110.5643 121.1248 128.3088 119.5412 120.2178 120.2402 119.6438 120.1558 120.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 3 3 11 11 3 3 10 10 16 16 11 11 1 1 5 5 19 19 1 1 4 4 19 19 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 1 1 24 24 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 10 10 10 10 11 11 11 11 11 11 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 5 19 4 5 19 16 24 16 24 2 25 2 25 1 25 10 30 6 8 6 8 6 8 7 9 7 9 7 9 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 2 30 2 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 95.6108 -32.6145 -147.7877 -79.5992 152.1755 37.0023 -176.3496 5.471 -0.4353 -178.6147 176.4981 -3.0388 0.4561 -179.0808 -0.2725 179.2479 -0.0157 179.4918 162.3675 -17.8283 -71.0891 108.7151 47.1104 -133.0854 -78.035 100.4917 154.5199 -26.9534 36.0409 -145.4324 179.6395 0.0193 -0.1714 -179.7915 -179.608 1.0646 0.195 -179.1325 178.576 -0.9949 0.0083 -179.5627 -178.4116 2.2845 0.1149 -179.189 0.0242 179.7997 179.6437 -0.5808 -0.1249 179.8346 179.4447 -0.5958 -0.0725 -179.7535 179.2546 -0.4264 -0.122 -179.9619 179.1794 -0.6605 0.2862 -179.1766 178.2066 -1.2562 0.1003 179.7844 -179.6748 0.0093 0.1179 179.8849 -179.8415 -0.0745 -0.0764 -179.7604 179.6032 -0.0808 0.0047 -179.7622 179.8442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:17,18,12,14,13,15,6,8,7,9,16,10,11,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s5;s1;s1s2;s6;s7;s8;s9;s2s10;s12s14;s13s15;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265706 0.000000 1.482308 3.691850 0.000000 2.494377 4.423071 1.523079 0.000000 2.459874 4.667249 1.520873 2.525312 0.000000 3.749597 5.669041 2.507379 1.404555 3.226822 0.000000 3.228987 5.190644 2.517306 3.765952 1.403333 4.270347 0.000000 2.888270 4.350539 2.563411 1.399900 3.481160 2.425158 4.828764 0.000000 3.359297 5.491508 2.549494 2.913666 1.401136 3.547653 2.426036 3.504884 0.000000 1.404073 2.290164 2.585359 3.470940 2.936049 4.819679 3.632961 3.491119 3.448774 0.000000 1.412280 1.350358 2.576130 3.321073 3.783291 4.455126 4.369381 3.545323 4.758019 2.264167 0.000000 4.891723 6.628482 3.801588 2.426534 4.487831 1.396265 5.599585 2.798120 4.522517 5.869186 5.485992 0.000000 4.472338 6.359843 3.807741 4.900736 2.425423 5.303412 1.397135 5.881391 2.798058 4.587415 5.669925 6.537919 0.000000 4.269822 5.545792 3.839600 2.423599 4.675818 2.794983 6.037572 1.398976 4.492011 4.842174 4.778185 2.419375 7.016695 0.000000 4.567870 6.608278 3.829261 4.282195 2.423958 4.741775 2.796868 4.856532 1.397989 4.444403 5.974762 5.644530 2.420664 5.744390 0.000000 2.236502 1.396777 3.683933 4.484921 4.265489 5.845738 4.820106 4.312800 4.843386 1.395899 2.202740 6.825006 5.790842 5.572688 5.811456 0.000000 5.103454 6.578255 4.325415 2.803205 5.089680 2.423039 6.364836 2.425141 4.928298 5.881471 5.622550 1.399424 7.304426 1.397222 6.096318 6.712365 0.000000 5.024663 6.989102 4.322211 5.110356 2.801614 5.501545 2.423219 5.895103 2.423941 4.934512 6.362599 6.558577 1.398882 6.894578 1.398090 6.232025 7.190645 0.000000 2.103554 3.990686 1.132290 2.152991 2.165098 2.645866 2.635281 3.369131 3.405084 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0.90695 0.83651 0.88701 0.06689 0.20168 0.23082 1.17434 0.81399 0.75061 0.55235 0.88505 0.87555 0.87462 0.07953 0.21119 0.17698 1.17435 0.81397 0.75248 0.54402 0.93173 0.82437 0.87755 0.14097 0.12998 0.17411 1.17434 0.81426 0.76248 0.42531 0.85713 0.93414 0.82151 0.21518 0.04289 0.11869 1.17438 0.81433 0.77642 0.41270 0.86767 0.79248 0.92034 0.18143 0.10991 0.15773 1.17438 0.81411 0.75557 0.51914 0.88173 0.86562 0.87458 0.05983 0.18884 0.09984 1.17438 0.81411 0.75555 0.51997 0.92180 0.82339 0.87702 0.13637 0.12342 0.08942 1.17439 0.81409 0.75557 0.51850 0.88493 0.85279 0.88319 0.09150 0.09395 0.17130 1.17438 0.81409 0.75490 0.52301 0.90385 0.83155 0.88736 -0.00515 0.19565 0.17030 1.17436 0.81427 0.76100 0.49785 0.83226 0.90752 0.87185 0.20690 0.13977 0.15333 1.17439 0.81414 0.75542 0.52718 0.89769 0.85660 0.86667 0.16681 0.12409 0.05998 1.17439 0.81413 0.75606 0.52856 0.91966 0.83008 0.86958 0.11267 0.17881 0.05478 0.50342 0.27539 0.51941 0.23991 0.51906 0.23665 0.51544 0.21714 0.51651 0.21726 0.51599 0.19287 0.51586 0.22035 0.51909 0.24972 0.51878 0.24745 0.51863 0.24736 0.51870 0.24719 0.51914 0.22350 0.51887 0.24657 0.51864 0.24558 0.7358 4.7153 0.1679 4.7753 -94.8999 -123.4763 -95.3102 -2.4738 0.9126 0.7903 9.6622 -18.9142 9.2519 -2.4738 0.9126 0.7903 10.5653 102.3705 7.0751 9.0236 37.2233 -4.6328 1.6481 -4.6385 -12.7394 -4.2801 -2796.9649 -2892.1490 -577.3103 1.0839 85.6770 -84.9654 21.9592 -7.6683 -42.1675 -839.3583 -570.2368 -449.0131 -22.6244 -77.4533 -1.3287 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 0 220.18459999999993 AuxInfo=1/0/N:17,18,12,14,13,15,6,8,7,9,16,10,11,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s5;s1;s1s2;s6;s7;s8;s9;s2s10;s12s14;s13s15;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271199 0.000000 1.487566 3.696142 0.000000 2.511655 4.425538 1.536388 0.000000 2.486711 4.703476 1.537293 2.573917 0.000000 3.798624 5.723496 2.539259 1.418176 3.226628 0.000000 3.211959 5.159288 2.547822 3.840813 1.417801 4.346605 0.000000 2.893116 4.300479 2.587192 1.414662 3.602140 2.442199 4.941767 0.000000 3.446103 5.612238 2.581493 2.972112 1.415873 3.476247 2.442590 3.711021 0.000000 1.402928 2.304283 2.595135 3.484232 2.990434 4.843608 3.626867 3.511348 3.585978 0.000000 1.394910 1.347968 2.560216 3.317396 3.780900 4.515793 4.315426 3.491408 4.821944 2.247300 0.000000 4.953168 6.689291 3.848526 2.458137 4.522084 1.410901 5.704322 2.825855 4.494473 5.904938 5.557950 0.000000 4.478378 6.350500 3.854890 5.000046 2.458056 5.381922 1.411425 6.045567 2.825409 4.607461 5.635343 6.653890 0.000000 4.298513 5.521512 3.880460 2.453901 4.797821 2.818134 6.171255 1.414740 4.678272 4.872367 4.763650 2.443540 7.202742 0.000000 4.648414 6.723197 3.876802 4.367871 2.454988 4.707315 2.819938 5.088159 1.413471 4.573398 6.031979 5.651324 2.445146 5.972518 0.000000 2.232021 1.406045 3.687283 4.485778 4.312834 5.875041 4.798265 4.289761 4.982599 1.397326 2.186184 6.861352 5.794168 5.564890 5.946267 0.000000 5.158489 6.607818 4.378192 2.842487 5.178191 2.448014 6.497399 2.453254 5.014875 5.920922 5.665219 1.415296 7.471318 1.412820 6.224883 6.734502 0.000000 5.073956 7.048286 4.378327 5.215908 2.841611 5.535514 2.447802 6.109384 2.451288 5.014167 6.379413 6.634653 1.414989 7.121495 1.413512 6.307221 7.357435 0.000000 2.075882 3.959353 1.108950 2.147687 2.142027 2.711833 2.652693 3.343058 3.387305 3.367566 2.678411 4.072968 4.036052 4.518552 4.553286 4.255296 4.814955 4.815359 0.000000 4.143891 6.162954 2.720979 2.179964 3.130170 1.097408 3.964833 3.436590 3.542452 5.259859 4.881621 2.175288 4.932682 3.915531 4.600846 6.342317 3.440965 5.205721 2.565784 0.000000 3.194036 4.862112 2.733137 4.169031 2.178740 4.685918 1.097250 5.305702 3.436563 3.793698 3.998260 6.092652 2.176562 6.582974 3.917166 4.739859 6.921013 3.441236 2.453258 4.236141 0.000000 2.532867 3.548301 2.805267 2.177804 3.800455 3.436898 5.065004 1.095381 3.958489 2.814979 3.035882 3.921172 6.162253 2.178344 5.289034 3.404942 3.443398 6.258868 3.658806 4.344130 5.388372 0.000000 3.612153 5.697924 2.791212 2.617867 2.176822 3.128705 3.436010 3.041438 1.095513 3.740124 4.930497 3.885789 3.920861 3.814523 2.178487 5.083284 4.184724 3.442890 3.727866 3.494726 4.342169 3.370708 0.000000 2.183396 3.370958 2.903502 3.732766 2.763383 5.007133 3.415757 3.791994 2.993297 1.085842 3.281980 6.045061 4.125502 5.084540 3.779906 2.273265 6.081220 4.283602 3.815885 5.391702 3.860629 3.185587 3.194803 0.000000 2.183051 2.169694 2.856484 3.428181 4.237597 4.385267 4.723984 3.740001 5.368903 3.287554 1.087933 5.374796 6.112031 4.863097 6.623758 3.245760 5.581585 6.943055 2.599393 4.674318 4.267918 3.530643 5.464036 4.275697 0.000000 5.921383 7.692690 4.714109 3.448273 5.254951 2.175156 6.319543 3.921536 5.194282 6.919420 6.510927 1.095701 7.177860 3.438337 6.210689 7.903269 2.181390 7.133476 4.789229 2.501371 6.695688 5.016839 4.654967 7.029712 6.237601 0.000000 5.243962 6.929486 4.723124 5.961218 3.448282 6.306462 2.175879 7.046341 3.920947 5.362731 6.270141 7.607042 1.095549 8.232670 3.439501 6.422158 8.483809 2.180959 4.734596 5.758324 2.503762 7.134166 5.016387 4.943792 6.701688 8.080281 0.000000 4.928153 5.814271 4.760382 3.442853 5.673486 3.913809 7.057128 2.175605 5.475873 5.299250 5.272840 3.438375 8.065710 1.095700 6.724768 5.813857 2.178598 7.925148 5.453835 5.011213 7.475844 2.501540 4.549525 5.513843 5.438889 4.346864 9.106277 0.000000 5.501234 7.529123 4.755413 5.001328 3.444779 5.260879 3.915600 5.541359 2.176000 5.311062 6.895585 5.995077 3.439348 6.242454 1.095669 6.665170 6.452308 2.178931 5.506377 5.247775 5.012828 5.755477 2.504547 4.425715 7.517144 6.502029 4.347095 6.904509 0.000000 3.296257 2.177246 4.721266 5.479731 5.199323 6.884944 5.615722 5.153529 5.733462 2.240354 3.218728 7.821671 6.464212 6.351321 6.564943 1.087505 7.595702 6.899566 5.323853 7.381163 5.591247 4.177571 5.818070 2.800535 4.239282 8.880900 7.037744 6.465096 7.201983 0.000000 6.224440 7.565605 5.473768 3.938118 6.238638 3.441754 7.558395 3.446460 5.980868 6.942753 6.672479 2.182734 8.487436 2.180742 7.118543 7.705916 1.095635 8.297867 5.886754 4.346640 7.999077 4.348279 5.094313 7.084029 6.551851 2.516015 9.505683 2.513044 7.237842 8.524093 0.000000 6.132725 8.039702 5.473968 6.280928 3.937290 6.537802 3.441345 7.143189 3.444540 5.976394 7.429843 7.576383 2.181831 8.105657 2.180974 7.230746 8.304424 1.095682 5.888241 6.169971 4.346873 7.281991 4.348271 5.177717 8.011940 8.009257 2.514587 8.883890 2.512671 7.738077 9.202757 0.000000 0.4861161 0.3913143 0.2505975 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8573 LenP2D= 28583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.95D-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= 32 MxSgA2= 32. 1 Closed 1 0 1 -726.355627346907 -726.399706736730 -0.044079389823 -726.514595027122 -0.114888290392 -726.175596828938 0.338998198185 -726.570357810348 -0.394760981410 -726.597382545250 -0.027024734902 -726.598192656188 -0.000810110938 -726.598212595608 -0.000019939420 -726.598217501344 -0.000004905736 -726.598512505969 -0.000295004625 -726.598513200996 -0.000000695027 -726.598513069095 0.000000131900 -726.598513274855 -0.000000205760 -726.598513278076 -0.000000003221 -726.598513278386 -0.000000000310 -726.598513278430 -0.000000000044 -726.598513278460 -0.000000000029 -726.598513278 17 7.234248878620e+02 -4.096975420582e+03 1.442202336581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. 2.89481759e-01 1.85514383e+00 6.60615603e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003676303 -0.009634309 0.003821409 -0.006456207 -0.005518481 0.007576202 -0.002441981 -0.004395358 0.010122491 0.005902552 -0.004999885 0.006675774 -0.005756492 -0.003736305 0.007740733 0.001777708 0.001296714 0.003052452 0.001318903 -0.002383091 0.003559085 0.002321714 -0.006888334 -0.005787145 -0.005909309 0.001011532 -0.005530650 -0.004812873 -0.006086261 0.005816676 0.014875594 0.004989693 -0.019295596 -0.002759377 0.008436372 0.006066989 0.008994921 -0.001364152 0.006324639 -0.005027376 -0.002666571 -0.008520986 -0.000425300 0.005154376 -0.008763442 -0.003690818 0.007715360 0.006737433 -0.009314177 0.005217103 -0.002520835 0.008929196 0.005762140 -0.002860490 0.001763016 0.000176225 -0.013913027 0.003234938 0.000698620 0.004334344 -0.001045743 -0.002867497 0.004004635 0.001559123 -0.002878223 -0.000108851 -0.002851691 0.000606803 -0.000472230 0.004940158 0.007289910 -0.003653690 -0.003617715 0.000906828 0.005719551 -0.001682459 0.003358619 0.002629042 0.003689590 -0.000027552 0.002405442 -0.002280604 -0.001173174 -0.003328344 -0.000011586 0.002511009 -0.003549857 0.002989482 -0.005255002 -0.006187240 -0.004230589 0.002108752 -0.001043777 0.003693708 0.002634141 -0.001050738 0.019295596 0.005498003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.603340670602 -726.603405923202 -0.000065252600 -726.603406033482 -0.000000110280 -726.603406106612 -0.000000073130 -726.603406202018 -0.000000095406 -726.603406206504 -0.000000004487 -726.603406206713 -0.000000000209 -726.603406206715 -0.000000000002 -726.603406206716 -0.000000000001 -726.603406207 9 7.228803432064e+02 -4.076130254657e+03 1.432085330380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 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 C 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 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 1.15927 0.83097 0.83530 0.69530 1.07707 0.97586 1.01885 0.32249 0.09034 0.15421 1.15987 0.83029 0.89350 0.76810 0.89113 1.10563 0.89470 0.22987 0.26339 0.05887 1.17431 0.81390 0.72371 0.73940 0.90191 0.77895 0.93223 0.06438 0.02820 0.17411 1.17439 0.81389 0.75319 0.41813 0.85996 0.86716 0.85726 -0.06296 -0.05857 -0.04416 1.17439 0.81391 0.75225 0.41261 0.88000 0.84151 0.86375 -0.11768 0.00816 -0.06343 1.17437 0.81404 0.75033 0.55309 0.89080 0.86365 0.86306 0.10963 0.12853 0.23424 1.17439 0.81402 0.75216 0.55703 0.90358 0.84056 0.86908 0.04947 0.20252 0.22950 1.17438 0.81401 0.75074 0.56929 0.87946 0.88645 0.84953 0.07386 0.21163 0.17556 1.17438 0.81400 0.75213 0.56309 0.93102 0.82699 0.85622 0.13857 0.13233 0.17892 1.17435 0.81426 0.76179 0.43145 0.85707 0.93035 0.81861 0.21879 0.04398 0.11449 1.17436 0.81432 0.77556 0.41168 0.86524 0.80246 0.92023 0.18235 0.11231 0.15338 1.17442 0.81414 0.75510 0.53021 0.87728 0.87489 0.85203 0.05156 0.18479 0.11944 1.17442 0.81414 0.75522 0.53114 0.92009 0.82524 0.85910 0.13181 0.11587 0.10663 1.17442 0.81412 0.75543 0.52964 0.88256 0.86040 0.85969 0.09901 0.07721 0.18219 1.17441 0.81413 0.75501 0.53240 0.89993 0.83611 0.86839 -0.01555 0.19902 0.17508 1.17438 0.81428 0.76054 0.50293 0.82894 0.90420 0.86867 0.21134 0.13685 0.14982 1.17442 0.81416 0.75530 0.53957 0.89521 0.86184 0.84473 0.16147 0.10238 0.09030 1.17443 0.81415 0.75599 0.54092 0.91831 0.83101 0.85070 0.10700 0.16666 0.07738 0.51160 0.26459 0.51559 0.24729 0.51559 0.24490 0.51319 0.22206 0.51384 0.22517 0.51004 0.20769 0.51257 0.22828 0.51587 0.25578 0.51563 0.25364 0.51556 0.25395 0.51557 0.25411 0.51401 0.23415 0.51554 0.25357 0.51542 0.25227 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.159668 -0.095354 -0.331095 0.421699 0.434528 -0.381745 -0.392319 -0.384917 -0.367670 -0.165129 -0.211875 -0.233882 -0.233645 -0.234674 -0.238921 -0.351944 -0.239383 -0.236548 0.223806 0.237121 0.239511 0.264746 0.260994 0.282271 0.259157 0.228346 0.230737 0.230488 0.230318 0.251844 0.230891 0.232312 0.00000 2.92885255e-01 1.86379387e+00 5.79946876e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7444 4.7373 0.1474 4.7977 -94.2623 -122.6580 -97.0294 -2.3885 1.4048 0.7918 10.3876 -18.0081 7.6205 -2.3885 1.4048 0.7918 11.0059 105.7982 7.6734 8.1473 36.4224 -6.4314 2.5223 -6.7922 -14.7793 -6.3208 -2889.2337 -2922.7491 -551.8190 -6.7519 82.3721 -96.8960 22.7855 -27.3517 -44.8454 -868.0072 -595.6948 -451.6604 -25.8616 -83.5804 -4.0997 0 -726.6034062 3.649E-9 1.967E-5 7.7229366,-13.388594,5.6656574,-1.775816,1.0444686,0.5887146 C01 [X(C16H14N2)] 0.2928853 1.8637939 0.0579947 @ -0.000026084 -0.000011121 0.000023805 -0.000019434 -0.000055839 -0.000009674 -0.000005518 0.000023437 0.000006809 0.000001438 -0.000014799 -0.000013377 0.000000647 -0.000012088 0.000001020 0.000007406 0.000003977 0.000021298 -0.000002680 -0.000009564 0.000008464 0.000001315 -0.000003024 0.000010590 -0.000002203 0.000006831 -0.000008279 0.000034661 -0.000076252 -0.000075109 0.000006323 0.000091935 0.000002886 -0.000001836 0.000000521 0.000009522 0.000010734 0.000001971 -0.000008601 -0.000004320 0.000008439 0.000007241 -0.000006593 -0.000000678 -0.000002892 0.000014127 0.000062695 -0.000026436 -0.000002291 0.000005202 0.000010373 0.000004299 -0.000001792 0.000005918 0.000003819 -0.000012308 0.000014449 0.000003548 -0.000005997 -0.000000588 0.000003054 -0.000002545 -0.000012128 -0.000000418 0.000011491 -0.000003778 -0.000000328 -0.000001641 0.000006105 -0.000016020 0.000019317 0.000008312 0.000003281 -0.000029518 -0.000009420 0.000004788 -0.000003590 0.000012757 0.000002541 -0.000005042 -0.000008624 -0.000003862 0.000008864 0.000009867 0.000000180 0.000004835 0.000008182 -0.000009933 -0.000002101 -0.000003898 0.000001291 0.000000403 0.000015710 -0.000001932 -0.000002018 -0.000000504 220.18459999999993 AuxInfo=1/0/N:17,18,12,14,13,15,6,8,7,9,16,10,11,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s5;s1;s1s2;s6;s7;s8;s9;s2s10;s12s14;s13s15;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000283391 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,12,14,13,15,6,8,7,9,16,10,11,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s5;s1;s1s2;s6;s7;s8;s9;s2s10;s12s14;s13s15;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11111.inp" -scrdir="/scratch/" chk=000283391-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283391 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000034 0.058156 0.022568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.120714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.5611974408 208 488 208 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 32 32 32 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 0 220.18459999999993 AuxInfo=1/0/N:17,18,12,14,13,15,6,8,7,9,16,10,11,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s5;s1;s1s2;s6;s7;s8;s9;s2s10;s12s14;s13s15;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271198 0.000000 1.487566 3.696142 0.000000 2.511655 4.425538 1.536389 0.000000 2.486712 4.703475 1.537293 2.573917 0.000000 3.798624 5.723495 2.539259 1.418176 3.226627 0.000000 3.211959 5.159287 2.547821 3.840813 1.417800 4.346604 0.000000 2.893117 4.300479 2.587193 1.414662 3.602140 2.442199 4.941766 0.000000 3.446104 5.612238 2.581493 2.972113 1.415873 3.476247 2.442589 3.711021 0.000000 1.402928 2.304282 2.595135 3.484232 2.990434 4.843608 3.626867 3.511348 3.585978 0.000000 1.394910 1.347967 2.560216 3.317396 3.780900 4.515793 4.315426 3.491408 4.821944 2.247300 0.000000 4.953168 6.689290 3.848527 2.458137 4.522084 1.410902 5.704321 2.825855 4.494474 5.904938 5.557950 0.000000 4.478378 6.350500 3.854890 5.000046 2.458056 5.381921 1.411425 6.045567 2.825408 4.607461 5.635344 6.653890 0.000000 4.298513 5.521512 3.880460 2.453901 4.797821 2.818134 6.171255 1.414740 4.678273 4.872367 4.763650 2.443539 7.202741 0.000000 4.648414 6.723197 3.876802 4.367871 2.454988 4.707315 2.819938 5.088159 1.413471 4.573398 6.031979 5.651324 2.445145 5.972518 0.000000 2.232021 1.406045 3.687283 4.485778 4.312834 5.875041 4.798265 4.289761 4.982599 1.397326 2.186183 6.861352 5.794168 5.564890 5.946267 0.000000 5.158489 6.607818 4.378193 2.842488 5.178191 2.448015 6.497399 2.453254 5.014876 5.920922 5.665220 1.415297 7.471318 1.412819 6.224883 6.734502 0.000000 5.073957 7.048286 4.378327 5.215908 2.841611 5.535514 2.447802 6.109385 2.451288 5.014167 6.379414 6.634653 1.414988 7.121495 1.413511 6.307221 7.357436 0.000000 2.075882 3.959352 1.108949 2.147687 2.142027 2.711832 2.652694 3.343058 3.387305 3.367566 2.678411 4.072968 4.036053 4.518552 4.553286 4.255295 4.814955 4.815360 0.000000 4.143892 6.162954 2.720979 2.179964 3.130170 1.097408 3.964832 3.436591 3.542452 5.259859 4.881622 2.175289 4.932682 3.915532 4.600845 6.342318 3.440966 5.205721 2.565784 0.000000 3.194036 4.862112 2.733136 4.169031 2.178740 4.685917 1.097250 5.305702 3.436563 3.793698 3.998260 6.092651 2.176562 6.582974 3.917165 4.739858 6.921013 3.441237 2.453258 4.236140 0.000000 2.532867 3.548301 2.805267 2.177804 3.800455 3.436897 5.065003 1.095381 3.958489 2.814979 3.035881 3.921172 6.162253 2.178345 5.289034 3.404941 3.443399 6.258868 3.658805 4.344130 5.388371 0.000000 3.612154 5.697924 2.791213 2.617867 2.176823 3.128705 3.436010 3.041439 1.095514 3.740124 4.930498 3.885790 3.920860 3.814523 2.178487 5.083284 4.184724 3.442889 3.727866 3.494726 4.342169 3.370708 0.000000 2.183396 3.370958 2.903502 3.732766 2.763383 5.007132 3.415757 3.791994 2.993297 1.085842 3.281980 6.045061 4.125502 5.084540 3.779906 2.273265 6.081220 4.283602 3.815884 5.391702 3.860629 3.185587 3.194804 0.000000 2.183051 2.169694 2.856483 3.428181 4.237597 4.385266 4.723984 3.740001 5.368902 3.287554 1.087933 5.374795 6.112030 4.863097 6.623757 3.245759 5.581586 6.943054 2.599393 4.674318 4.267917 3.530643 5.464036 4.275697 0.000000 5.921384 7.692690 4.714110 3.448274 5.254951 2.175156 6.319543 3.921536 5.194283 6.919420 6.510927 1.095702 7.177860 3.438337 6.210689 7.903269 2.181390 7.133476 4.789229 2.501371 6.695687 5.016840 4.654967 7.029713 6.237601 0.000000 5.243962 6.929486 4.723124 5.961218 3.448282 6.306462 2.175879 7.046341 3.920946 5.362732 6.270141 7.607043 1.095549 8.232670 3.439501 6.422158 8.483809 2.180960 4.734597 5.758324 2.503763 7.134166 5.016387 4.943792 6.701687 8.080282 0.000000 4.928154 5.814271 4.760383 3.442853 5.673487 3.913810 7.057128 2.175606 5.475874 5.299250 5.272841 3.438375 8.065709 1.095700 6.724768 5.813857 2.178598 7.925149 5.453834 5.011213 7.475844 2.501541 4.549526 5.513843 5.438889 4.346864 9.106277 0.000000 5.501234 7.529122 4.755413 5.001328 3.444780 5.260879 3.915600 5.541359 2.176000 5.311062 6.895585 5.995078 3.439347 6.242454 1.095670 6.665170 6.452308 2.178931 5.506377 5.247775 5.012828 5.755477 2.504547 4.425715 7.517143 6.502029 4.347096 6.904509 0.000000 3.296257 2.177246 4.721266 5.479731 5.199324 6.884944 5.615722 5.153529 5.733462 2.240354 3.218728 7.821671 6.464212 6.351322 6.564944 1.087505 7.595703 6.899566 5.323853 7.381164 5.591246 4.177571 5.818070 2.800535 4.239282 8.880901 7.037744 6.465097 7.201984 0.000000 6.224440 7.565604 5.473768 3.938118 6.238637 3.441754 7.558394 3.446459 5.980868 6.942752 6.672478 2.182733 8.487435 2.180742 7.118542 7.705916 1.095634 8.297867 5.886753 4.346639 7.999076 4.348278 5.094312 7.084029 6.551850 2.516015 9.505683 2.513043 7.237842 8.524093 0.000000 6.132725 8.039702 5.473967 6.280928 3.937290 6.537802 3.441345 7.143189 3.444539 5.976394 7.429843 7.576384 2.181831 8.105657 2.180973 7.230746 8.304424 1.095682 5.888241 6.169970 4.346873 7.281990 4.348271 5.177717 8.011939 8.009257 2.514587 8.883890 2.512671 7.738077 9.202756 0.000000 C16H14N2 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 0 220.18459999999993 AuxInfo=1/0/N:17,18,12,14,13,15,6,8,7,9,16,10,11,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s5;s1;s1s2;s6;s7;s8;s9;s2s10;s12s14;s13s15;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4861161 0.3913143 0.2505975 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= 9316 NPrTT= 48006 LenC2= 8573 LenP2D= 28583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.95D-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= 32 MxSgA2= 32. 1 Closed 1 0 1 -726.377114172711 -726.416048649416 -0.038934476705 -726.525134307661 -0.109085658245 -726.216501478794 0.308632828867 -726.578454201009 -0.361952722215 -726.602598946393 -0.024144745384 -726.603275721347 -0.000676774953 -726.603292739140 -0.000017017793 -726.603296323666 -0.000003584526 -726.603388969342 -0.000092645676 -726.603389390821 -0.000000421480 -726.603389262724 0.000000128097 -726.603389502392 -0.000000239668 -726.603389508176 -0.000000005784 -726.603389508473 -0.000000000297 -726.603389508647 -0.000000000174 -726.603389508664 -0.000000000017 -726.603389509 17 7.228804493515e+02 -4.076130522602e+03 1.432085486301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811768. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.14D-15 1.01D-09 XBig12= 3.33D+02 7.32D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.14D-15 1.01D-09 XBig12= 7.84D+01 1.21D+00. 96 vectors produced by pass 2 Test12= 9.14D-15 1.01D-09 XBig12= 4.79D-01 5.84D-02. 96 vectors produced by pass 3 Test12= 9.14D-15 1.01D-09 XBig12= 2.73D-04 1.61D-03. 74 vectors produced by pass 4 Test12= 9.14D-15 1.01D-09 XBig12= 8.68D-08 3.67D-05. 11 vectors produced by pass 5 Test12= 9.14D-15 1.01D-09 XBig12= 8.64D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.01D-09 XBig12= 1.75D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.654 -0.808 178.735 -7.139 -0.344 139.952 342.706 -5.042 328.558 -23.420 -4.407 295.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2396.700S 2018-03-30T07:33:14.000+02:00 -14.05675 -13.98001 -9.97168 -9.94290 -9.93126 -9.92741 -9.92537 -9.91888 -9.91863 -9.91843 -9.91808 -9.91653 -9.91559 -9.91487 -9.91438 -9.91406 -9.91237 -9.90872 -0.93325 -0.82177 -0.78576 -0.78292 -0.72195 -0.68828 -0.68485 -0.68257 -0.67288 -0.63199 -0.56226 -0.55867 -0.55366 -0.54078 -0.53209 -0.51182 -0.48740 -0.47834 -0.45875 -0.43157 -0.42175 -0.41014 -0.40462 -0.39677 -0.39330 -0.38547 -0.38096 -0.37921 -0.37238 -0.35858 -0.35326 -0.33704 -0.32851 -0.32198 -0.31312 -0.30869 -0.30504 -0.24545 -0.24193 -0.23633 -0.23370 -0.22512 -0.20529 -0.20071 -0.05737 -0.05410 -0.04722 -0.04203 -0.01530 0.02306 0.06997 0.07599 0.08545 0.08808 0.10074 0.10752 0.11422 0.12191 0.12505 0.12611 0.12988 0.13715 0.13902 0.14401 0.15124 0.15301 0.15855 0.17869 0.18395 0.18609 0.19648 0.20332 0.21438 0.22152 0.23400 0.23481 0.24829 0.25529 0.26114 0.26493 0.26697 0.28223 0.28454 0.29273 0.29940 0.30699 0.30973 0.31831 0.32613 0.32983 0.33514 0.34230 0.34842 0.35403 0.35787 0.36028 0.36321 0.36956 0.37491 0.38512 0.39201 0.39976 0.40786 0.41334 0.41655 0.42235 0.42619 0.43246 0.43963 0.44665 0.45820 0.46265 0.46888 0.47884 0.49159 0.50014 0.50467 0.50981 0.53467 0.54336 0.56448 0.58511 0.59584 0.60074 0.60652 0.61575 0.62018 0.62616 0.63655 0.64479 0.66836 0.67519 0.70601 0.71184 0.72607 0.74038 0.75500 0.77901 0.80163 0.80806 0.84110 0.87012 0.89086 0.90828 0.91026 0.91944 0.94108 0.94737 0.96638 0.98456 1.00279 1.03831 1.04329 1.05718 1.06481 1.08744 1.10970 1.12645 1.14245 1.17249 1.17859 1.22123 1.23229 1.26169 1.29882 1.33500 1.35331 1.38444 1.46431 1.49068 1.50403 1.53475 22.28021 22.37113 22.41547 22.47989 22.53241 22.54583 22.55025 22.56030 22.63045 22.64640 22.65288 22.67177 22.68299 22.69392 22.76935 22.77283 31.47766 31.52468 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.159536 -0.095326 -0.331125 0.421744 0.434868 -0.381699 -0.392439 -0.384962 -0.367776 -0.165241 -0.211991 -0.233933 -0.233670 -0.234708 -0.238943 -0.351936 -0.239356 -0.236584 0.223776 0.237104 0.239511 0.264735 0.261034 0.282297 0.259186 0.228368 0.230743 0.230497 0.230312 0.251836 0.230881 0.232329 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 N N C C C C C C C C C C C C C C C C -0.159536 -0.095326 -0.107349 0.421744 0.434868 -0.144594 -0.152928 -0.120228 -0.106741 0.117056 0.047195 -0.005565 -0.002927 -0.004210 -0.008630 -0.100100 -0.008475 -0.004255 0.00000 3.75892708e-01 -1.84944848e+00 2.56463630e-02 1.97654174e+02 -8.08192437e-01 1.78735458e+02 -7.13897496e+00 -3.43817078e-01 1.39952162e+02 -11.4840 -5.1114 -0.0009 -0.0008 -0.0005 4.7286 21.9005 27.8343 50.0120 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1133 27.7645 49.9079 64.6336 66.3920 86.5642 217.1478 223.5657 249.5387 275.8735 304.5938 330.5520 400.8301 403.0063 471.2414 500.7035 589.2906 614.4443 616.2168 634.7274 642.8321 656.8391 703.7468 705.0839 732.8398 740.5736 755.3079 776.8478 814.1737 831.9124 845.7973 856.1063 858.9228 860.5447 879.9197 928.4030 936.0565 980.6455 982.8209 989.8405 991.3884 999.0824 1000.5100 1005.2320 1026.6775 1028.7117 1050.8949 1083.8231 1087.6422 1106.8629 1173.8088 1174.2748 1176.3728 1190.4178 1192.5641 1204.9551 1212.1091 1229.9751 1256.0355 1274.2423 1316.2679 1329.0337 1335.6984 1364.9411 1384.6386 1387.8542 1435.4480 1442.4106 1451.1155 1466.7338 1483.0926 1484.8153 1593.3808 1596.6376 1612.0514 1614.8185 2988.1289 3117.0490 3119.3859 3128.6720 3128.8371 3140.1867 3140.3881 3150.9022 3151.1534 3165.7340 3166.1187 3226.3731 3230.0802 3258.9704 3.8215 3.8813 3.9487 4.9703 5.7677 4.7529 4.4548 4.2997 4.9516 5.8138 4.8348 5.1518 2.8128 2.8263 3.6449 3.5034 4.8023 6.2308 6.2274 4.2033 4.8363 3.4076 1.9785 1.9518 1.8291 1.2826 1.8886 1.3755 3.2843 3.3380 1.4242 1.2496 1.8856 1.8980 6.2921 1.4398 1.5081 1.3932 1.4154 5.9412 5.8647 1.3145 1.3552 3.7442 2.2846 2.1694 1.6187 1.6038 1.5892 1.7996 1.1673 1.0542 2.2432 1.1136 1.1244 2.3122 1.6807 2.3217 1.8680 1.9778 1.6315 2.6246 1.4027 2.2904 5.0742 5.7911 2.3343 2.1747 2.5681 4.2148 2.2545 2.2623 6.0999 6.1157 5.9828 5.9918 1.0833 1.0875 1.0875 1.0864 1.0864 1.0915 1.0914 1.0958 1.0960 1.1015 1.1015 1.0924 1.0971 1.1078 0.0010 0.0018 0.0058 0.0122 0.0150 0.0210 0.1238 0.1266 0.1817 0.2607 0.2643 0.3317 0.2663 0.2704 0.4769 0.5175 0.9826 1.3860 1.3932 0.9977 1.1775 0.8662 0.5773 0.5717 0.5788 0.4144 0.6348 0.4891 1.2827 1.3611 0.6003 0.5396 0.8196 0.8281 2.8703 0.7312 0.7785 0.7894 0.8055 3.4297 3.3961 0.7731 0.7993 2.2292 1.4188 1.3526 1.0533 1.1100 1.1077 1.2990 0.9476 0.8565 1.8290 0.9297 0.9422 1.9779 1.4549 2.0694 1.7364 1.8920 1.6654 2.7314 1.4745 2.5141 5.7318 6.5720 2.8339 2.6658 3.1861 5.3423 2.9217 2.9387 9.1246 9.1856 9.1603 9.2056 5.6991 6.2251 6.2349 6.2654 6.2662 6.3412 6.3419 6.4102 6.4120 6.5040 6.5055 6.7001 6.7443 6.9323 0.0658 0.6435 0.9797 0.4356 0.7091 0.2252 2.3458 0.6648 1.0095 0.4214 0.9120 0.4525 0.4016 0.0890 6.1426 6.2352 2.5505 0.5313 0.8010 12.3717 5.0530 25.8326 36.8876 43.1702 67.1832 21.4663 50.9870 71.6939 3.9258 4.4151 1.1045 0.0816 3.2605 3.2688 14.3278 1.8467 2.0916 0.0272 0.0139 1.0102 1.4822 0.1083 0.6125 17.8911 8.3195 12.0352 40.9752 6.2189 7.6976 12.5695 0.2669 0.1069 1.3239 3.2276 3.1130 12.4032 27.7334 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