Gaussian 09 GINC-KIMIK2064 CBGUSER 000238361 EM64L-G09RevD.01 11-Jan-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 208.17389999999995 0 1 AuxInfo=1/0/N:14,12,13,15,17,8,9,11,3,5,16,10,6,4,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,15.3,16.1,17.2/rA:31N2N1CCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s6;s2s4;s7;s8;s9;s12s13;s11;s1;s15s16;s3;s3;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4331.inp" -scrdir="/scratch/" chk=000238361.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238361 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 14 14 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 7 16 10 4 5 18 19 6 10 20 7 21 22 8 9 11 12 23 13 24 15 25 14 26 14 27 28 17 29 17 30 31 1.3636 1.3593 1.1552 1.5479 1.5336 1.1089 1.109 1.517 1.4641 1.1321 1.5061 1.1095 1.1154 1.402 1.4029 1.4103 1.3978 1.0892 1.3971 1.0934 1.3955 1.0868 1.3983 1.0889 1.3988 1.089 1.0881 1.399 1.0903 1.403 1.0964 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 18 3 3 3 6 6 10 3 3 3 7 7 21 4 4 8 1 1 5 6 6 12 6 6 13 7 7 15 8 8 14 9 9 14 12 12 13 11 11 17 1 1 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 5 18 19 18 19 19 6 10 20 10 20 20 7 21 22 21 22 22 8 9 9 5 11 11 12 23 23 13 24 24 15 25 25 14 26 26 14 27 27 13 28 28 17 29 29 17 30 30 16 31 31 118.3289 112.1482 109.6308 109.5136 109.9874 109.3129 106.0627 111.2679 109.6409 108.4005 111.2419 108.8024 107.3615 111.9484 109.6746 109.8112 109.9137 110.0782 105.1965 121.153 118.9768 119.8621 116.8299 121.9865 121.1835 119.9257 120.3398 119.7332 119.9254 120.082 119.9907 118.8773 120.3927 120.73 120.2211 119.7697 120.0091 120.2216 119.7703 120.0082 119.843 120.0796 120.0773 119.5443 120.2354 120.2203 122.8027 115.8234 121.3739 118.4595 120.9146 120.6259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 2 2 10 10 4 4 23 23 -1 -2 180.7134 estimate D2E/DX2|estimate D2E/DX2 180.0635 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 16 16 7 7 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 10 10 20 20 3 3 21 21 22 22 4 4 9 9 4 4 8 8 1 1 5 5 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 11 11 29 29 1 1 30 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 11 17 30 6 10 20 6 10 20 6 10 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 1 11 1 11 1 11 12 23 12 23 13 24 13 24 15 25 15 25 14 26 14 26 14 27 14 27 17 29 17 29 13 28 13 28 12 28 12 28 16 31 16 31 15 31 15 31 -179.7025 0.3006 -0.0968 179.8852 69.8789 -166.6363 -49.7237 -167.6412 -44.1564 72.7562 -51.6604 71.8245 -171.263 72.4948 -165.2241 -50.0924 -49.7825 72.4985 -172.3697 -165.8509 -43.5699 71.5618 80.4703 -98.4876 -42.0966 138.9455 -160.1663 20.8758 -95.3001 84.6968 142.5554 -37.4476 27.1351 -152.868 -179.3685 1.0543 -0.4197 -179.9969 179.2573 -0.2456 0.2857 -179.2172 -0.2706 179.6772 179.7327 -0.3196 0.2677 -179.6234 179.8475 -0.0436 0.0012 179.936 179.5046 -0.5606 0.0313 -179.966 -179.9162 0.0864 0.0194 -179.9062 179.9102 -0.0154 -0.1542 179.7714 179.9112 -0.1632 0.1599 -179.8775 -179.8427 0.1199 -0.1322 179.9051 179.8868 -0.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7759 LenP2D= 25947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.26D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00344 0.00405 0.00906 0.01486 0.01782 0.02012 0.02058 0.02067 0.02075 0.02091 0.02099 0.02107 0.02107 0.02113 0.02115 0.02118 0.02126 0.02176 0.02434 0.02633 0.03625 0.04426 0.04904 0.05369 0.05414 0.05936 0.07536 0.08389 0.08948 0.09279 0.10138 0.12405 0.13113 0.15952 0.15994 0.15998 0.15999 0.16000 0.16001 0.16002 0.16066 0.16068 0.17239 0.21947 0.21992 0.22017 0.22308 0.22467 0.23428 0.23722 0.24595 0.24820 0.25545 0.27984 0.29047 0.30160 0.30508 0.31498 0.32142 0.32638 0.32713 0.32752 0.34081 0.34418 0.34785 0.34914 0.34931 0.34970 0.35058 0.35178 0.35245 0.36496 0.36712 0.41172 0.41681 0.41808 0.43839 0.44900 0.45245 0.45748 0.45892 0.46197 0.47343 0.51137 0.52236 1.20945 RFO step: Lambda=-9.26665891D-08. 1 2 0.00081047 0.00000043 0.00000019 0.00000012 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 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 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 2.59952 2.57930 2.25600 2.97105 2.93786 2.09154 2.09037 2.90378 2.79074 2.09307 2.86998 2.08879 2.08885 2.67840 2.67891 2.68236 2.66922 2.07300 2.67133 2.07235 2.66898 2.06938 2.67322 2.07086 2.67200 2.07102 2.07084 2.67091 2.06979 2.66970 2.07158 2.06785 2.06601 1.97919 1.90139 1.89193 1.91290 1.90354 1.87181 1.95773 1.90352 1.87189 1.95243 1.89049 1.88459 1.98346 1.88870 1.90262 1.90565 1.90568 1.87467 2.11747 2.08344 2.08176 2.04132 2.11923 2.12259 2.10100 2.09115 2.09082 2.09949 2.07717 2.10653 2.08748 2.08912 2.10658 2.09787 2.09074 2.09455 2.09862 2.08932 2.09523 2.08763 2.09712 2.09840 2.07616 2.10202 2.10500 2.15488 2.02080 2.10750 2.06260 2.12011 2.10048 3.15079 3.16100 3.13303 0.00063 0.00302 -3.14004 1.19949 -2.91087 -0.87411 -2.94844 -0.77561 1.26115 -0.91701 1.25581 -2.99061 1.23968 -2.92382 -0.89011 -0.88918 1.23051 -3.01897 -2.93353 -0.81385 1.21987 1.44657 -1.66017 -0.69889 2.47754 -2.77400 0.40244 -1.30487 1.82751 2.86812 -0.28268 0.82323 -2.32758 -3.10448 0.05957 0.00230 -3.11683 3.10443 -0.03395 -0.00304 -3.14142 -0.00327 -3.14064 -3.13525 0.01057 0.00088 -3.13232 3.12001 -0.01318 0.00061 3.13733 3.13893 -0.00754 0.00233 -3.13809 3.13965 -0.00076 -0.00332 -3.13688 3.12986 -0.00370 0.00257 3.13613 -3.13412 -0.00057 0.00105 -3.13987 3.14147 0.00054 -0.00387 3.13707 3.13925 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0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00010 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00017 -0.00007 0.00000 -0.00015 0.00002 0.00002 0.00008 -0.00018 0.00010 0.00004 0.00005 -0.00009 -0.00009 -0.00005 0.00002 0.00009 -0.00001 0.00005 0.00006 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 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-0.00093 -0.00070 -0.00085 -0.00059 -0.00074 0.00085 -0.00019 0.00101 -0.00002 0.00064 -0.00040 -0.00003 -0.00002 0.00012 0.00013 0.00006 0.00002 -0.00009 -0.00012 -0.00047 -0.00038 0.00061 0.00070 -0.00006 -0.00011 -0.00007 -0.00011 0.00000 -0.00003 0.00004 0.00000 0.00022 0.00017 0.00013 0.00008 -0.00003 -0.00004 0.00002 0.00001 0.00006 0.00007 0.00010 0.00011 0.00016 0.00010 0.00021 0.00015 -0.00033 -0.00027 0.00041 0.00046 2.59958 2.57933 2.25594 2.97110 2.93813 2.09146 2.09037 2.90389 2.79071 2.09314 2.87002 2.08876 2.08876 2.67844 2.67888 2.68232 2.66916 2.07297 2.67136 2.07235 2.66896 2.06935 2.67324 2.07084 2.67192 2.07101 2.07082 2.67088 2.06977 2.66965 2.07157 2.06783 2.06597 1.97923 1.90135 1.89184 1.91282 1.90358 1.87195 1.95769 1.90352 1.87203 1.95237 1.89055 1.88450 1.98333 1.88864 1.90247 1.90565 1.90580 1.87493 2.11740 2.08349 2.08178 2.04130 2.11923 2.12261 2.10097 2.09112 2.09087 2.09946 2.07715 2.10657 2.08750 2.08907 2.10661 2.09788 2.09077 2.09451 2.09863 2.08931 2.09524 2.08765 2.09710 2.09841 2.07615 2.10204 2.10500 2.15488 2.02082 2.10749 2.06263 2.12013 2.10043 3.15085 3.16126 3.13231 0.00094 0.00310 -3.14065 1.19998 -2.91048 -0.87376 -2.94806 -0.77533 1.26139 -0.91654 1.25618 -2.99028 1.23875 -2.92489 -0.89099 -0.89002 1.22952 -3.01976 -2.93452 -0.81497 1.21893 1.44580 -1.66110 -0.69960 2.47669 -2.77459 0.40170 -1.30402 1.82732 2.86913 -0.28271 0.82387 -2.32797 -3.10451 0.05955 0.00242 -3.11671 3.10448 -0.03393 -0.00313 -3.14154 -0.00374 -3.14102 -3.13463 0.01128 0.00082 -3.13243 3.11994 -0.01330 0.00061 3.13729 3.13897 -0.00754 0.00254 -3.13792 3.13978 -0.00069 -0.00335 -3.13692 3.12988 -0.00370 0.00263 3.13620 -3.13403 -0.00046 0.00121 -3.13977 -3.14151 0.00069 -0.00420 3.13680 3.13966 -0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000016 0.003283 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.834950e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 7 16 10 4 5 18 19 6 10 20 7 21 22 8 9 11 12 23 13 24 15 25 14 26 14 27 28 17 29 17 30 31 1.3756 1.3649 1.1938 1.5722 1.5546 1.1068 1.1062 1.5366 1.4768 1.1076 1.5187 1.1053 1.1054 1.4174 1.4176 1.4194 1.4125 1.097 1.4136 1.0966 1.4124 1.0951 1.4146 1.0959 1.414 1.0959 1.0958 1.4134 1.0953 1.4127 1.0962 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 4 4 4 5 5 18 3 3 3 6 6 10 3 3 3 7 7 21 4 4 8 1 1 5 6 6 12 6 6 13 7 7 15 8 8 14 9 9 14 12 12 13 11 11 17 1 1 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 5 18 19 18 19 19 6 10 20 10 20 20 7 21 22 21 22 22 8 9 9 5 11 11 12 23 23 13 24 24 15 25 25 14 26 26 14 27 27 13 28 28 17 29 29 17 30 30 16 31 31 118.3734 113.3992 108.9419 108.3994 109.6008 109.0647 107.2467 112.1699 109.0638 107.2515 111.8658 108.3169 107.9793 113.644 108.2144 109.0124 109.1859 109.1874 107.4105 121.322 119.3724 119.2759 116.9591 121.423 121.6157 120.3783 119.8142 119.7951 120.2917 119.013 120.695 119.604 119.6975 120.698 120.1991 119.7904 120.0088 120.2421 119.7095 120.0478 119.6126 120.1561 120.2297 118.9553 120.4371 120.6075 123.4655 115.7835 120.7509 118.1781 121.4734 120.3485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 2 10 4 23 -1 180.5268 -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 16 16 7 7 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 10 10 20 20 3 3 21 21 22 22 4 4 9 9 4 4 8 8 1 1 5 5 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 11 11 29 29 1 1 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 5 11 17 30 6 10 20 6 10 20 6 10 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 1 11 1 11 1 11 12 23 12 23 13 24 13 24 15 25 15 25 14 26 14 26 14 27 14 27 17 29 17 29 13 28 13 28 12 28 12 28 16 31 16 31 15 31 15 179.5094 0.0359 0.1728 -179.9108 68.7258 -166.7804 -50.0827 -168.933 -44.4392 72.2585 -52.5409 71.9529 -171.3495 71.0286 -167.5224 -50.9993 -50.9461 70.5028 -172.974 -168.0789 -46.63 69.8932 82.8825 -95.121 -40.0437 141.9528 -158.9385 23.058 -74.7635 104.7088 164.3311 -16.1966 47.1673 -133.3603 -177.8738 3.4132 0.1316 -178.5814 177.8706 -1.9451 -0.1741 -179.9899 -0.1875 -179.9455 -179.6364 0.6057 0.0503 -179.4686 178.7636 -0.7553 0.0351 179.7556 179.8477 -0.4317 0.1333 -179.7993 179.8887 -0.0438 -0.1901 -179.7299 179.3278 -0.212 0.1475 179.687 -179.5721 -0.0326 0.0604 -179.9016 -180.0072 0.0309 -0.2217 179.7407 179.8659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:14,12,13,15,17,8,9,11,3,5,16,10,6,4,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,15.3,16.1,17.2/rA:31N2N1CCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s6;s2s4;s7;s8;s9;s12s13;s11;s1;s15s16;s3;s3;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649913 0.000000 3.329502 3.460872 0.000000 3.368137 2.619204 1.547865 0.000000 2.445749 4.893444 1.533596 2.556885 0.000000 3.958757 3.475151 2.529967 1.517024 3.130052 0.000000 1.363629 5.365092 2.519295 3.159872 1.506091 3.990651 0.000000 5.310234 3.648138 3.287570 2.543103 4.089020 1.401965 5.190090 0.000000 3.605044 4.681010 3.422961 2.516256 3.435227 1.402897 4.034144 2.427392 0.000000 4.603198 1.155151 2.462307 1.464103 3.819037 2.460565 4.339681 2.925761 3.651226 0.000000 2.426080 5.985884 3.324947 4.190001 2.541029 5.242351 1.410300 6.374243 5.418266 5.111554 0.000000 6.164219 4.928931 4.527937 3.823093 5.062742 2.423728 6.185229 1.397763 2.797816 4.275069 7.456746 0.000000 4.777854 5.733814 4.625535 3.804850 4.550693 2.423942 5.254368 2.797931 1.397081 4.799427 6.658888 2.420421 0.000000 5.945559 5.839290 5.081389 4.317794 5.258722 2.801012 6.215233 2.424174 2.423962 5.053118 7.582902 1.398323 1.398753 0.000000 2.807352 6.799864 4.553374 5.156618 3.808584 6.234420 2.416056 7.469875 6.252473 5.995906 1.395514 8.536969 7.496790 8.551664 0.000000 1.359263 6.477007 4.513301 4.477999 3.698825 5.168460 2.337991 6.551984 4.739786 5.536881 2.755714 7.404132 5.865725 7.113707 2.407479 0.000000 2.425302 7.032809 5.054985 5.287756 4.272005 6.213171 2.766478 7.557575 5.976338 6.193518 2.414511 8.523840 7.162555 8.354598 1.398960 1.402956 0.000000 3.673494 3.361123 1.108865 2.186029 2.178082 3.475359 2.699227 4.188161 4.405044 2.597304 3.040276 5.503094 5.668212 6.132396 4.204416 4.640551 4.898351 0.000000 4.315901 3.664038 1.108966 2.184591 2.169484 2.711394 3.456843 2.984416 3.772200 2.811566 4.198464 4.162941 4.756374 4.920126 5.508154 5.555076 6.096260 1.771969 0.000000 2.605831 3.144095 2.187206 1.132119 2.714036 2.165673 2.749310 3.435771 2.599699 2.101073 3.787262 4.574100 3.986062 4.795017 4.508567 3.540907 4.415517 2.601497 3.105616 0.000000 3.291147 5.629542 2.174531 3.499533 1.109484 4.002190 2.153498 4.738943 4.352792 4.629245 2.716535 5.641785 5.320286 5.897635 4.070340 4.428233 4.780196 2.597899 2.402704 3.785443 0.000000 2.565458 5.277336 2.180681 2.729839 1.115350 2.730906 2.160020 3.681172 2.695088 4.142399 3.415126 4.410034 3.628138 4.390862 4.546344 3.905062 4.751884 3.098656 2.587030 2.901232 1.767403 0.000000 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15974 0.83029 0.88561 0.75359 1.10078 0.91995 0.91266 0.25713 0.23159 -0.00294 1.16033 0.82968 0.94496 0.72630 0.86330 1.04059 0.84969 0.20346 0.16450 0.20335 1.17432 0.81413 0.72769 0.64071 0.89347 0.89144 0.86844 0.16249 0.14407 0.13428 1.17423 0.81397 0.72325 0.65654 0.90606 0.84935 0.91338 0.06819 0.01785 0.11322 1.17422 0.81413 0.71969 0.70340 0.88602 0.90504 0.90141 0.12175 0.15088 0.16128 1.17436 0.81394 0.75558 0.37736 0.88452 0.90166 0.81415 -0.14589 -0.14818 0.09069 1.17444 0.81398 0.77023 0.35746 0.91437 0.79518 0.84455 0.01735 0.12477 -0.00859 1.17434 0.81400 0.75124 0.54862 0.89658 0.93624 0.80204 0.06555 0.19604 0.21748 1.17436 0.81399 0.75350 0.54964 0.92575 0.90745 0.79827 0.20010 0.07931 0.24191 1.17460 0.81356 0.78110 0.33711 0.81225 0.92851 0.80284 0.21311 0.15431 0.22455 1.17435 0.81406 0.75419 0.51810 0.90106 0.83239 0.90132 0.02606 0.22178 0.19358 1.17438 0.81411 0.75579 0.51473 0.91358 0.91049 0.79823 0.15537 -0.01731 0.21648 1.17438 0.81411 0.75549 0.51620 0.89550 0.93223 0.79453 -0.00632 0.16446 0.19599 1.17439 0.81414 0.75567 0.52276 0.90715 0.91920 0.79450 0.10612 0.07154 0.17815 1.17442 0.81412 0.76128 0.49667 0.92597 0.81066 0.87525 0.14092 0.16354 0.01657 1.17442 0.81414 0.76991 0.49026 0.87635 0.82941 0.88145 0.15374 0.20062 0.17512 1.17437 0.81415 0.75632 0.50539 0.91710 0.81982 0.89150 0.08830 0.12278 0.09491 0.51252 0.25103 0.51241 0.24828 0.49571 0.22756 0.51083 0.26410 0.50515 0.23221 0.51772 0.23191 0.51279 0.19549 0.51787 0.23227 0.51913 0.25030 0.51929 0.24884 0.51942 0.24733 0.51725 0.24002 0.51637 0.24074 0.51661 0.24473 3.8073 2.6419 -1.8011 4.9719 -82.9125 -112.5132 -95.9870 -11.8766 7.2865 9.4118 14.2251 -15.3756 1.1506 -11.8766 7.2865 9.4118 39.7195 85.3837 8.0558 12.3516 12.1836 -4.0459 15.9395 6.4134 -12.5894 -0.0149 -3941.9588 -1537.9223 -559.4085 -61.1425 -2.3608 -83.4405 61.4645 -179.2578 0.3771 -984.7047 -807.7884 -325.3400 49.2889 -35.3195 47.9400 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 0 208.17389999999995 AuxInfo=1/0/N:14,12,13,15,17,8,9,11,3,5,16,10,6,4,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,15.3,16.1,17.2/rA:31N2N1CCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s6;s2s4;s7;s8;s9;s12s13;s11;s1;s15s16;s3;s3;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.462348 0.000000 3.203708 3.503802 0.000000 3.192232 2.670474 1.572214 0.000000 2.468421 4.971015 1.554649 2.613461 0.000000 3.862220 3.550944 2.579984 1.536612 3.202702 0.000000 1.375606 5.491975 2.572415 3.238202 1.518729 4.054473 0.000000 5.245368 3.711574 3.371495 2.575738 4.191596 1.417351 5.283895 0.000000 3.567351 4.795164 3.456728 2.551017 3.479151 1.417619 4.055264 2.446150 0.000000 4.394932 1.193822 2.483851 1.476798 3.873107 2.496480 4.433623 2.962326 3.716253 0.000000 2.437849 6.419223 3.562920 4.466935 2.565452 5.421744 1.419446 6.595433 5.472296 5.480249 0.000000 6.150543 5.022586 4.612764 3.872016 5.161855 2.455372 6.268412 1.412490 2.824953 4.337494 7.615248 0.000000 4.801313 5.869211 4.675585 3.856048 4.602422 2.455511 5.275121 2.823799 1.413609 4.883892 6.666989 2.444819 0.000000 5.970513 5.968798 5.154660 4.376769 5.337591 2.840810 6.268539 2.450791 2.451731 5.138921 7.649977 1.414608 1.413963 0.000000 2.834854 7.218665 4.760249 5.408965 3.852835 6.400598 2.447515 7.675833 6.306025 6.342455 1.412365 8.687823 7.506108 8.617076 0.000000 1.364906 6.341637 4.438880 4.362456 3.726264 5.097343 2.353671 6.504116 4.703421 5.386359 2.764284 7.392320 5.872099 7.126860 2.424724 0.000000 2.446515 7.188567 5.128454 5.371036 4.315906 6.268635 2.797836 7.641530 5.986181 6.306613 2.434189 8.594351 7.164022 8.390035 1.413384 1.412743 0.000000 3.497070 3.382881 1.106795 2.196945 2.190065 3.514492 2.760648 4.265885 4.431517 2.604655 3.391385 5.585084 5.712907 6.202422 4.498751 4.523182 4.987025 0.000000 4.220061 3.683006 1.106176 2.189376 2.182659 2.750619 3.500126 3.070537 3.794005 2.814267 4.402787 4.247519 4.796349 4.986939 5.694519 5.497028 6.167004 1.781742 0.000000 2.392335 3.191833 2.175207 1.107607 2.749285 2.158177 2.821897 3.438034 2.626382 2.101792 4.054793 4.598939 4.029324 4.838265 4.764504 3.410146 4.504932 2.578255 3.078588 0.000000 3.366927 5.661580 2.170939 3.537810 1.105341 4.084701 2.152135 4.861416 4.417196 4.650485 2.650218 5.771452 5.402618 6.010310 4.051644 4.493661 4.816235 2.572590 2.408749 3.800399 0.000000 2.670407 5.356319 2.181385 2.779094 1.105372 2.802040 2.152178 3.770474 2.749710 4.192404 3.343704 4.500184 3.687407 4.468778 4.517685 3.985260 4.781975 3.093256 2.571867 2.943424 1.781796 0.000000 5.798903 3.163031 3.418222 2.785837 4.538958 2.181358 5.690904 1.096983 3.441284 2.684550 6.899768 2.176780 3.920616 3.442761 8.024220 7.050968 8.096676 4.121675 2.925946 3.797329 5.094956 4.345459 0.000000 2.690728 5.130695 3.542589 2.730040 3.271263 2.172619 3.437415 3.435534 1.096641 4.010547 4.824834 3.921546 2.187143 3.449261 5.488405 3.708743 5.031033 4.398912 4.147113 2.368565 4.287889 2.626974 4.341467 0.000000 3.419624 6.745683 3.728835 4.926065 2.779272 5.882613 2.180402 6.908980 6.076136 5.861814 1.095067 7.937082 7.224309 8.079637 2.184743 3.858901 3.434774 3.463100 4.360791 4.728226 2.419229 3.647342 7.107616 5.567917 0.000000 7.201885 5.506557 5.403374 4.749696 6.050652 3.445861 7.243828 2.175794 3.920767 5.000487 8.555565 1.095852 3.439099 2.180051 9.677269 8.459027 9.639252 6.321866 4.874938 5.563144 6.557858 5.432080 2.502062 5.017345 8.800740 0.000000 5.057656 6.835505 5.496942 4.726029 5.183934 3.445763 5.662363 3.919719 2.176000 5.827946 7.006097 3.439559 1.095938 2.179960 7.719686 5.974004 7.267622 6.520330 5.707029 4.712457 5.970261 4.201513 5.016500 2.516586 7.628826 4.347153 0.000000 6.926108 6.985859 6.211353 5.472581 6.313651 3.936645 7.242136 3.443902 3.445322 6.204512 8.608335 2.181626 2.181832 1.095844 9.562309 8.042862 9.312438 7.271382 5.989662 5.912203 6.926135 5.383635 4.347368 4.356965 9.025915 2.513190 2.514446 0.000000 3.930132 8.063077 5.633047 6.396591 4.743994 7.437763 3.444762 8.679301 7.382739 7.252753 2.182148 9.710698 8.572621 9.666827 1.095288 3.427431 2.184884 5.255321 6.507462 5.793320 4.759084 5.460561 8.974867 6.577414 2.526277 10.679831 8.776385 10.606837 0.000000 2.089580 6.605576 5.138802 4.747980 4.557979 5.329725 3.325060 6.744079 4.777629 5.696307 3.859838 7.541983 5.851788 7.163715 3.429341 1.096230 2.186613 5.291007 6.193346 3.698282 5.424000 4.656748 7.360823 3.725480 4.954018 8.623852 5.840776 8.029609 4.352308 0.000000 3.424569 8.009203 6.181751 6.332831 5.408810 7.225927 3.891364 8.617501 6.880239 7.190634 3.438844 9.552356 8.021659 9.293086 2.193179 2.180689 1.094258 5.991400 7.235004 5.401301 5.898542 5.845621 9.084176 5.876398 4.360146 10.610105 8.045202 10.191421 2.542387 2.526138 0.000000 0.8070478 0.2707341 0.2344617 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7728 LenP2D= 25785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.95D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.298832998149 -688.359193390772 -0.060360392624 -688.447724453243 -0.088531062471 -688.081260728857 0.366463724386 -688.495051908026 -0.413791179169 -688.529434406560 -0.034382498534 -688.529807566593 -0.000373160033 -688.529854047016 -0.000046480423 -688.529865437224 -0.000011390208 -688.529799531902 0.000065905322 -688.529799864516 -0.000000332614 -688.529799819391 0.000000045125 -688.529799961224 -0.000000141832 -688.529799977076 -0.000000015852 -688.529799978317 -0.000000001242 -688.529799978433 -0.000000000116 -688.529799978476 -0.000000000042 -688.529799978458 0.000000000018 -688.529799978 18 6.855665367701e+02 -3.741705100546e+03 1.296366082727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49791069e+00 1.03941074e+00 -7.08617863e-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 7 7 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 -0.005840924 0.004262419 0.003720129 -0.031034569 -0.077837293 0.022702720 0.001345485 -0.009301169 -0.010065349 0.009750094 0.001713083 0.012847695 -0.002270599 0.011828909 -0.010252555 0.004942048 -0.002003838 0.005291801 -0.002790643 0.004114265 -0.005240563 -0.001230298 -0.005257660 -0.003275492 0.007195771 0.003151022 0.004732454 0.029018444 0.069505807 -0.018973933 -0.003274821 -0.001410581 -0.003153176 -0.008086045 -0.003361699 -0.005441578 0.000512319 0.009929377 0.002833482 -0.007064196 0.007666381 -0.000929593 0.010860148 -0.006411894 -0.001671521 -0.002419214 0.003264341 0.004825230 0.002923858 0.004010146 0.007734308 0.000091104 0.001075976 0.000503190 -0.000924478 0.000362158 0.002506085 -0.008101393 -0.004036995 -0.010629459 0.000567681 -0.003099105 0.002043351 0.004386660 -0.005588203 0.002478585 -0.000624592 -0.005150158 -0.000707878 0.002348721 -0.001030657 0.000592999 -0.000156962 -0.002585152 -0.004970646 -0.004101327 -0.001052341 -0.002042345 0.000592884 0.004319157 0.001629853 -0.003880227 0.003541837 -0.000505386 0.003187698 -0.001527146 -0.000511688 0.000553723 -0.000282161 0.000053429 0.003523648 0.001191176 0.003875852 0.077837293 0.012975215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.537441515397 -688.537656118806 -0.000214603409 -688.537657075648 -0.000000956842 -688.537657517240 -0.000000441592 -688.537706693599 -0.000049176359 -688.537706660143 0.000000033455 -688.537706879888 -0.000000219744 -688.537707120819 -0.000000240932 -688.537707139788 -0.000000018969 -688.537707140502 -0.000000000713 -688.537707140643 -0.000000000141 -688.537707140635 0.000000000008 -688.537707141 12 6.848849346969e+02 -3.718557184967e+03 1.285241011200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 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 -14.012390 -14.004747 -9.960017 -9.950814 -9.944244 -9.939106 -9.938806 -9.929906 -9.929339 -9.921760 -9.918879 -9.912454 -9.907749 -9.907294 -9.906985 -9.906377 -9.902804 -0.878764 -0.829196 -0.784141 -0.750368 -0.743791 -0.720402 -0.676840 -0.674820 -0.646119 -0.586988 -0.584651 -0.551612 -0.544293 -0.531860 -0.476288 -0.473818 -0.457049 -0.446931 -0.432690 -0.422458 -0.405915 -0.398812 -0.389073 -0.382032 -0.373554 -0.367894 -0.365812 -0.348573 -0.344252 -0.328016 -0.321594 -0.317676 -0.305536 -0.302116 -0.290476 -0.281199 -0.276533 -0.270959 -0.246778 -0.227233 -0.223684 -0.216287 -0.076530 -0.062101 -0.041928 -0.039517 -0.002655 0.000649 0.063689 0.079572 0.087075 0.090441 0.094698 0.101028 0.109819 0.112887 0.123890 0.128668 0.133171 0.138929 0.142074 0.146011 0.156106 0.156727 0.169694 0.171121 0.178979 0.186317 0.210187 0.216393 0.220562 0.230563 0.235245 0.243368 0.251379 0.256402 0.268183 0.274537 0.278037 0.288777 0.294407 0.304889 0.308638 0.322512 0.325842 0.329302 0.332337 0.339477 0.346801 0.350380 0.351487 0.356732 0.365739 0.371028 0.372933 0.375142 0.378747 0.391515 0.395204 0.400647 0.406781 0.411217 0.419595 0.429388 0.440116 0.448221 0.450998 0.471624 0.481023 0.495368 0.500380 0.508153 0.534532 0.544506 0.548362 0.558298 0.573856 0.577556 0.589615 0.597877 0.609345 0.629296 0.639049 0.653447 0.659277 0.663151 0.690867 0.703451 0.710334 0.743918 0.762153 0.776203 0.804166 0.836035 0.857773 0.878179 0.902618 0.906549 0.914535 0.937731 0.968574 0.974064 0.991394 1.002503 1.042625 1.058887 1.067217 1.090439 1.121627 1.138763 1.151607 1.165624 1.182309 1.195480 1.227652 1.256146 1.287913 1.342991 1.367100 1.375350 1.393593 1.402361 1.484575 1.522548 22.307088 22.333035 22.468817 22.507672 22.537637 22.555088 22.571926 22.598133 22.626583 22.647504 22.671870 22.684349 22.696117 22.719838 22.782232 31.500070 31.536900 22.045608 22.047873 15.955994 15.955513 15.956511 15.948139 15.956024 15.955388 15.954518 15.955464 15.957887 15.956063 15.955842 15.955785 15.956227 15.954604 15.954375 1.815670 2.167796 1.505868 1.465809 1.703969 1.598434 1.589416 1.604891 1.590927 1.549513 1.545971 1.417140 1.471519 1.484515 1.032885 1.162814 1.166150 1.330538 1.251498 1.284154 1.228783 1.273752 1.266465 1.248952 1.206288 1.287662 1.232089 1.284428 1.286434 1.173873 1.148892 1.320437 1.386034 1.386842 1.851281 1.420615 1.491001 1.333543 1.220423 1.172326 1.291732 1.769324 1.601423 1.462129 1.444210 1.379445 1.767377 1.847027 1.737643 1.381813 1.187540 1.127482 1.511373 1.180720 1.149260 1.232171 1.157853 1.262067 1.227441 1.251325 1.164428 1.365874 1.472596 1.306776 1.335852 1.258872 1.402484 1.413263 1.272286 1.083296 1.455668 1.167638 1.263764 1.269192 1.369030 1.429091 1.485194 1.264871 1.283872 1.433855 1.441232 1.451060 1.404604 1.497414 1.618076 1.568443 1.848679 1.439467 2.048134 1.685575 1.551776 2.169452 1.650586 1.786435 1.624151 1.612444 1.866365 1.885500 1.911996 1.780907 1.765086 1.834577 1.864412 2.167898 2.051714 1.771064 2.176828 1.880657 1.908091 1.766440 1.787410 1.923874 1.775162 2.427934 2.140432 1.943049 1.955248 2.056807 2.898586 2.194603 2.687008 2.772113 2.024001 2.126073 1.956469 2.071571 2.071439 2.263270 2.483414 2.213783 2.570461 2.468334 2.814724 2.928138 3.321943 2.911149 2.867585 2.910950 2.931573 2.936569 2.961940 2.905285 3.144302 2.825058 2.988974 3.064204 3.034943 2.759428 2.626250 2.733721 2.766663 2.650247 2.595273 2.891187 2.796568 2.767957 2.785329 3.515370 3.150037 2.895268 2.963224 2.935001 3.535647 3.194388 57.409229 57.407245 57.411470 57.412405 57.406329 57.406860 57.407486 57.399833 57.397698 57.396825 57.382530 57.394440 57.392809 57.384116 57.382154 80.060486 80.070408 6.848849346969D+02 PT3347.500S 2018-01-11T15:08:16.000+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 N N 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 -0.048409 0.013841 -0.451043 -0.236040 -0.537813 0.481788 0.196258 -0.402122 -0.444276 -0.241945 -0.336883 -0.235846 -0.236564 -0.243602 -0.179396 -0.365415 -0.184650 0.236452 0.239309 0.276731 0.225068 0.262640 0.250368 0.291726 0.249867 0.230567 0.231867 0.233254 0.242726 0.242887 0.238656 0.00000 -9.93911 -9.93881 -9.92991 -9.92934 -9.92176 -9.91888 -9.91245 -9.90775 -9.90729 -9.90699 -9.90638 -9.90280 -0.87876 -0.82920 -0.78414 -0.75037 -0.74379 -0.72040 -0.67684 -0.67482 -0.64612 -0.58699 -0.58465 -0.55161 -0.54429 -0.53186 -0.47629 -0.47382 -0.45705 -0.44693 -0.43269 -0.42246 -0.40591 -0.39881 -0.38907 -0.38203 -0.37355 -0.36789 -0.36581 -0.34857 -0.34425 -0.32802 -0.32159 -0.31768 -0.30554 -0.30212 -0.29048 -0.28120 -0.27653 -0.27096 -0.24678 -0.22723 -0.22368 -0.21629 -0.07653 -0.06210 -0.04193 -0.03952 -0.00265 0.00065 0.06369 0.07957 0.08707 0.09044 0.09470 0.10103 0.10982 0.11289 0.12389 0.12867 0.13317 0.13893 0.14207 0.14601 0.15611 0.15673 0.16969 0.17112 0.17898 0.18632 0.21019 0.21639 0.22056 0.23056 0.23524 0.24337 0.25138 0.25640 0.26818 0.27454 0.27804 0.28878 0.29441 0.30489 0.30864 0.32251 0.32584 0.32930 0.33234 0.33948 0.34680 0.35038 0.35149 0.35673 0.36574 0.37103 0.37293 0.37514 0.37875 0.39151 0.39520 0.40065 0.40678 0.41122 0.41960 0.42939 0.44012 0.44822 0.45100 0.47162 0.48102 0.49537 0.50038 0.50815 0.53453 0.54451 0.54836 0.55830 0.57386 0.57756 0.58962 0.59788 0.60935 0.62930 0.63905 0.65345 0.65928 0.66315 0.69087 0.70345 0.71033 0.74392 0.76215 0.77620 0.80417 0.83604 0.85777 0.87818 0.90262 0.90655 0.91454 0.93773 0.96857 0.97406 0.99139 1.00250 1.04262 1.05889 1.06722 1.09044 1.12163 1.13876 1.15161 1.16562 1.18231 1.19548 1.22765 1.25615 1.28791 1.34299 1.36710 1.37535 1.39359 1.40236 1.48457 1.52255 22.30709 22.33303 22.46882 22.50767 22.53764 22.55509 22.57193 22.59813 22.62658 22.64750 22.67187 22.68435 22.69612 22.71984 22.78223 31.50007 31.53690 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15975 0.83029 0.88408 0.76623 1.13480 0.86089 0.93063 0.27647 0.26874 -0.03956 1.16043 0.82964 0.95127 0.75075 0.85620 1.01242 0.84450 0.21746 0.17698 0.21969 1.17435 0.81415 0.72781 0.64601 0.88530 0.88741 0.86498 0.14537 0.14771 0.13617 1.17425 0.81397 0.72327 0.66411 0.90351 0.84101 0.91471 0.06909 0.00884 0.11974 1.17423 0.81413 0.72084 0.69958 0.88496 0.90395 0.89612 0.11384 0.15696 0.15887 1.17441 0.81397 0.75462 0.40674 0.88023 0.89622 0.80022 -0.14294 -0.15044 0.11664 1.17447 0.81400 0.77059 0.36569 0.92482 0.76010 0.85252 0.00177 0.17517 -0.05446 1.17438 0.81402 0.75077 0.56604 0.89032 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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 N N 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 -0.072310 -0.019329 -0.429249 -0.232507 -0.523485 0.450313 0.215337 -0.394385 -0.435063 -0.223690 -0.346185 -0.228739 -0.230663 -0.239916 -0.171042 -0.352520 -0.181475 0.229112 0.236767 0.295941 0.221379 0.254992 0.246393 0.287143 0.241432 0.226445 0.226743 0.228739 0.241332 0.242799 0.235687 0.00000 1.68297431e+00 1.24985473e+00 -7.99612089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2777 3.1768 -2.0324 5.7028 -82.1567 -113.3782 -96.0756 -10.6849 6.8976 9.1227 15.0468 -16.1747 1.1279 -10.6849 6.8976 9.1227 55.9587 92.7159 7.5844 10.5604 22.4349 -12.4706 22.8655 7.2879 -16.9957 -1.1563 -3962.4560 -1554.7135 -585.5713 -28.7787 -18.6752 -106.6762 88.0502 -168.0117 31.3976 -1042.4115 -824.0137 -347.9124 52.8471 -22.9681 40.0979 0 -688.5377071 8.129E-9 3.126E-5 11.1869249,-12.0254634,0.8385385,-7.9439657,5.1281777,6.7824975 C01 [X(C15H14N2)] 1.6829743 1.2498547 -0.7996121 @ -0.000034753 -0.000011876 0.000022042 0.000039642 0.000079784 -0.000033021 -0.000034433 -0.000100808 -0.000012376 0.000014208 -0.000048012 -0.000004957 0.000047640 0.000100839 -0.000064706 -0.000013820 0.000053437 -0.000004878 0.000058226 0.000079326 -0.000065300 -0.000043902 -0.000003381 -0.000017740 0.000006640 -0.000015316 -0.000003299 -0.000031156 -0.000054952 0.000058255 -0.000011642 -0.000023766 0.000026898 0.000018240 -0.000032881 0.000002353 -0.000051829 -0.000001573 -0.000031538 0.000033304 0.000020138 0.000019833 -0.000000719 0.000004139 -0.000000415 0.000026364 -0.000055831 0.000035408 -0.000015638 0.000012153 -0.000015277 -0.000006387 0.000032661 0.000002777 -0.000013806 0.000008328 0.000010661 0.000008363 -0.000005883 0.000031013 0.000011504 -0.000026504 0.000015175 0.000005118 -0.000048037 0.000011906 0.000009616 0.000008865 0.000009589 -0.000005842 -0.000003549 0.000008729 -0.000008284 0.000001363 0.000010619 0.000006799 0.000005943 -0.000001612 -0.000002746 -0.000006533 -0.000002842 0.000004867 -0.000009832 -0.000006676 -0.000009742 0.000004594 0.000006672 0.000004942 0.000029146 -0.000007842 -0.000010773 0.000008016 0.000000551 208.17389999999995 AuxInfo=1/0/N:14,12,13,15,17,8,9,11,3,5,16,10,6,4,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,15.3,16.1,17.2/rA:31N2N1CCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s6;s2s4;s7;s8;s9;s12s13;s11;s1;s15s16;s3;s3;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000238361 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:14,12,13,15,17,8,9,11,3,5,16,10,6,4,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,15.3,16.1,17.2/rA:31N2N1CCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s6;s2s4;s7;s8;s9;s12s13;s11;s1;s15s16;s3;s3;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5107.inp" -scrdir="/scratch/" chk=000238361-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 000238361 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 14 14 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 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 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 (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| 0.000208 0.000059 0.118731 0.027953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.144632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.8935632940 198 464 198 59 59 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 31 31 31 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 0 208.17389999999995 AuxInfo=1/0/N:14,12,13,15,17,8,9,11,3,5,16,10,6,4,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,15.3,16.1,17.2/rA:31N2N1CCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s6;s2s4;s7;s8;s9;s12s13;s11;s1;s15s16;s3;s3;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.462347 0.000000 3.203708 3.503802 0.000000 3.192231 2.670474 1.572214 0.000000 2.468421 4.971015 1.554649 2.613461 0.000000 3.862220 3.550944 2.579984 1.536612 3.202702 0.000000 1.375606 5.491975 2.572415 3.238202 1.518729 4.054473 0.000000 5.245367 3.711573 3.371495 2.575738 4.191596 1.417350 5.283894 0.000000 3.567351 4.795164 3.456729 2.551018 3.479152 1.417619 4.055264 2.446149 0.000000 4.394932 1.193822 2.483851 1.476799 3.873107 2.496481 4.433624 2.962325 3.716253 0.000000 2.437849 6.419223 3.562920 4.466934 2.565452 5.421744 1.419446 6.595433 5.472297 5.480249 0.000000 6.150543 5.022586 4.612764 3.872016 5.161855 2.455372 6.268412 1.412490 2.824953 4.337494 7.615248 0.000000 4.801312 5.869210 4.675585 3.856047 4.602421 2.455511 5.275120 2.823798 1.413608 4.883892 6.666989 2.444818 0.000000 5.970513 5.968797 5.154661 4.376769 5.337592 2.840809 6.268539 2.450790 2.451731 5.138921 7.649977 1.414608 1.413963 0.000000 2.834854 7.218665 4.760249 5.408964 3.852835 6.400598 2.447515 7.675832 6.306025 6.342455 1.412364 8.687823 7.506107 8.617076 0.000000 1.364906 6.341637 4.438880 4.362456 3.726264 5.097343 2.353672 6.504115 4.703421 5.386359 2.764284 7.392319 5.872099 7.126860 2.424724 0.000000 2.446514 7.188568 5.128454 5.371036 4.315906 6.268635 2.797836 7.641529 5.986181 6.306613 2.434189 8.594351 7.164022 8.390035 1.413385 1.412743 0.000000 3.497070 3.382881 1.106795 2.196945 2.190065 3.514492 2.760648 4.265884 4.431517 2.604655 3.391385 5.585084 5.712906 6.202422 4.498751 4.523182 4.987026 0.000000 4.220060 3.683006 1.106176 2.189376 2.182659 2.750618 3.500126 3.070537 3.794005 2.814267 4.402787 4.247518 4.796348 4.986939 5.694518 5.497028 6.167004 1.781742 0.000000 2.392335 3.191833 2.175208 1.107607 2.749285 2.158178 2.821898 3.438034 2.626383 2.101792 4.054793 4.598939 4.029324 4.838265 4.764504 3.410146 4.504932 2.578255 3.078588 0.000000 3.366927 5.661580 2.170939 3.537810 1.105341 4.084701 2.152135 4.861416 4.417196 4.650485 2.650219 5.771452 5.402617 6.010310 4.051644 4.493661 4.816235 2.572591 2.408749 3.800400 0.000000 2.670407 5.356319 2.181385 2.779094 1.105373 2.802039 2.152177 3.770474 2.749710 4.192404 3.343705 4.500184 3.687406 4.468778 4.517685 3.985260 4.781975 3.093257 2.571867 2.943425 1.781797 0.000000 5.798903 3.163031 3.418222 2.785837 4.538958 2.181358 5.690904 1.096984 3.441285 2.684549 6.899768 2.176780 3.920616 3.442760 8.024220 7.050968 8.096676 4.121675 2.925946 3.797329 5.094956 4.345460 0.000000 2.690728 5.130695 3.542590 2.730040 3.271264 2.172619 3.437416 3.435534 1.096641 4.010547 4.824835 3.921546 2.187142 3.449261 5.488405 3.708743 5.031033 4.398913 4.147113 2.368565 4.287890 2.626974 4.341467 0.000000 3.419625 6.745684 3.728835 4.926065 2.779272 5.882613 2.180403 6.908980 6.076136 5.861814 1.095068 7.937082 7.224309 8.079638 2.184743 3.858902 3.434774 3.463101 4.360791 4.728227 2.419229 3.647343 7.107616 5.567917 0.000000 7.201884 5.506556 5.403374 4.749696 6.050652 3.445860 7.243828 2.175794 3.920766 5.000486 8.555565 1.095852 3.439098 2.180051 9.677268 8.459027 9.639252 6.321865 4.874937 5.563144 6.557858 5.432080 2.502061 5.017345 8.800740 0.000000 5.057657 6.835505 5.496943 4.726029 5.183935 3.445763 5.662364 3.919719 2.176000 5.827947 7.006098 3.439559 1.095939 2.179961 7.719686 5.974004 7.267622 6.520331 5.707029 4.712458 5.970262 4.201514 5.016500 2.516586 7.628827 4.347153 0.000000 6.926109 6.985858 6.211353 5.472581 6.313651 3.936645 7.242136 3.443902 3.445321 6.204512 8.608335 2.181625 2.181833 1.095844 9.562308 8.042862 9.312438 7.271382 5.989662 5.912203 6.926135 5.383635 4.347368 4.356965 9.025915 2.513190 2.514447 0.000000 3.930132 8.063077 5.633047 6.396591 4.743994 7.437763 3.444762 8.679300 7.382740 7.252753 2.182148 9.710698 8.572620 9.666827 1.095288 3.427431 2.184884 5.255321 6.507462 5.793320 4.759084 5.460561 8.974867 6.577415 2.526277 10.679831 8.776386 10.606837 0.000000 2.089580 6.605576 5.138802 4.747980 4.557979 5.329726 3.325060 6.744079 4.777630 5.696307 3.859838 7.541984 5.851788 7.163716 3.429340 1.096230 2.186612 5.291008 6.193346 3.698282 5.424000 4.656748 7.360824 3.725481 4.954018 8.623852 5.840777 8.029610 4.352308 0.000000 3.424570 8.009204 6.181751 6.332831 5.408810 7.225927 3.891364 8.617501 6.880240 7.190634 3.438844 9.552356 8.021659 9.293086 2.193179 2.180690 1.094259 5.991401 7.235004 5.401301 5.898543 5.845621 9.084176 5.876398 4.360147 10.610105 8.045203 10.191421 2.542388 2.526137 0.000000 C15H14N2 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 0 208.17389999999995 AuxInfo=1/0/N:14,12,13,15,17,8,9,11,3,5,16,10,6,4,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.2,13.3,15.3,16.1,17.2/rA:31N2N1CCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s6;s2s4;s7;s8;s9;s12s13;s11;s1;s15s16;s3;s3;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8070479 0.2707341 0.2344617 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= 8515 NPrTT= 43764 LenC2= 7728 LenP2D= 25785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.95D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -688.323314211629 -688.370539434063 -0.047225222434 -688.433293755438 -0.062754321375 -688.196154223613 0.237139531825 -688.522801754153 -0.326647530540 -688.537072285515 -0.014270531362 -688.537628022540 -0.000555737025 -688.537675427685 -0.000047405145 -688.537681759222 -0.000006331537 -688.537752610070 -0.000070850847 -688.537751974301 0.000000635769 -688.537752924937 -0.000000950636 -688.537752968592 -0.000000043655 -688.537753022387 -0.000000053795 -688.537753026778 -0.000000004391 -688.537753026992 -0.000000000215 -688.537753027010 -0.000000000018 -688.537753027016 -0.000000000006 -688.537753027 18 6.848845752839e+02 -3.718556451813e+03 1.285240560208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 3.39D+02 8.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 1.08D+02 2.23D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 4.90D-01 5.82D-02. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 2.64D-04 1.41D-03. 63 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 4.86D-08 4.06D-05. 5 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 5.80D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 1.51D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.721 3.087 154.888 -12.525 12.615 124.187 356.273 -0.539 301.720 -30.432 38.852 238.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905S 2018-01-11T15:16:29.000+01:00 -14.01240 -14.00475 -9.96003 -9.95081 -9.94425 -9.93911 -9.93881 -9.92990 -9.92934 -9.92178 -9.91889 -9.91246 -9.90776 -9.90731 -9.90700 -9.90640 -9.90282 -0.87876 -0.82920 -0.78415 -0.75037 -0.74379 -0.72041 -0.67685 -0.67483 -0.64612 -0.58699 -0.58465 -0.55162 -0.54430 -0.53186 -0.47629 -0.47382 -0.45705 -0.44694 -0.43269 -0.42246 -0.40592 -0.39882 -0.38908 -0.38204 -0.37356 -0.36790 -0.36581 -0.34857 -0.34426 -0.32802 -0.32161 -0.31768 -0.30554 -0.30212 -0.29048 -0.28120 -0.27653 -0.27096 -0.24677 -0.22723 -0.22369 -0.21629 -0.07652 -0.06210 -0.04194 -0.03952 -0.00266 0.00065 0.06369 0.07958 0.08708 0.09043 0.09469 0.10099 0.10980 0.11289 0.12388 0.12866 0.13316 0.13893 0.14207 0.14601 0.15610 0.15670 0.16968 0.17113 0.17898 0.18631 0.21018 0.21636 0.22054 0.23057 0.23522 0.24336 0.25136 0.25639 0.26818 0.27453 0.27799 0.28869 0.29436 0.30486 0.30862 0.32248 0.32586 0.32929 0.33234 0.33949 0.34678 0.35038 0.35150 0.35673 0.36574 0.37105 0.37293 0.37518 0.37874 0.39151 0.39519 0.40058 0.40666 0.41121 0.41958 0.42936 0.44011 0.44824 0.45100 0.47162 0.48092 0.49534 0.50036 0.50812 0.53452 0.54451 0.54835 0.55823 0.57379 0.57755 0.58962 0.59785 0.60935 0.62930 0.63908 0.65346 0.65933 0.66318 0.69088 0.70347 0.71030 0.74391 0.76216 0.77618 0.80412 0.83601 0.85776 0.87819 0.90259 0.90654 0.91453 0.93773 0.96858 0.97404 0.99136 1.00250 1.04262 1.05890 1.06722 1.09045 1.12154 1.13875 1.15160 1.16562 1.18229 1.19545 1.22765 1.25613 1.28789 1.34298 1.36709 1.37532 1.39357 1.40235 1.48456 1.52254 22.30708 22.33303 22.46882 22.50767 22.53763 22.55507 22.57192 22.59813 22.62658 22.64749 22.67187 22.68433 22.69610 22.71984 22.78222 31.50008 31.53689 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 N N 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 -0.072235 -0.019373 -0.429287 -0.232655 -0.523365 0.449998 0.215185 -0.394157 -0.435045 -0.223546 -0.346224 -0.228768 -0.230571 -0.239903 -0.171029 -0.352602 -0.181466 0.229164 0.236755 0.296023 0.221382 0.254998 0.246390 0.287182 0.241422 0.226460 0.226694 0.228740 0.241328 0.242830 0.235675 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C C C C C C C -0.072235 -0.019373 0.036631 0.063368 -0.046985 0.449998 0.215185 -0.147766 -0.147864 -0.223546 -0.104802 -0.002308 -0.003877 -0.011163 0.070299 -0.109772 0.054209 0.00000 1.54034818e+00 -1.29323237e+00 9.94352150e-01 2.09720892e+02 3.08711124e+00 1.54888433e+02 -1.25249428e+01 1.26151986e+01 1.24186740e+02 -9.8639 -4.5200 -0.0009 0.0002 0.0002 9.5209 20.4285 36.9959 47.0491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2138 36.9666 46.9959 70.5101 81.4282 120.8278 150.2199 174.6770 206.9018 297.5219 320.9715 335.6850 397.7061 405.3973 406.6329 417.0903 481.9176 518.5411 555.9652 576.7396 616.0265 617.9983 623.4645 709.3301 739.8557 751.8449 764.8177 772.7949 797.6813 853.3551 863.6269 899.5693 930.5106 948.3422 958.6248 969.1500 975.7018 986.4519 991.0367 999.4884 1002.5043 1003.2058 1030.1758 1041.7605 1068.0020 1084.0306 1092.0639 1150.8052 1166.4889 1173.3463 1191.0780 1193.2804 1201.6933 1235.9762 1267.7021 1291.7177 1296.4291 1317.9163 1325.8166 1342.9743 1349.5846 1384.3215 1415.7234 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