Gaussian 09 GINC-KIMIK2076 CBGUSER 000181960 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,16,12,10,8,9,7,6,5,3,2,11,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s2;s6s8;s1s4;s7s9;s5;s6;s7;s11;s14s16;s13;s15s18;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32522.inp" -scrdir="/scratch/" chk=000181960.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181960 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 11 31 32 3 4 9 5 8 6 11 7 13 10 14 12 15 10 20 12 21 22 16 23 18 24 17 25 19 26 17 27 28 19 29 30 1.4191 1.0133 1.0118 1.4065 1.4521 1.4422 1.4506 1.4399 1.4193 1.4423 1.4153 1.4265 1.4423 1.422 1.4385 1.4248 1.3595 1.0925 1.3618 1.0933 1.0894 1.3963 1.0899 1.3771 1.091 1.3781 1.0869 1.3768 1.0889 1.4081 1.0865 1.0901 1.4191 1.0889 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 31 3 3 4 2 2 5 2 2 6 3 3 7 4 4 10 5 5 12 3 3 10 2 2 12 6 6 8 1 1 4 7 7 9 5 5 18 6 6 17 7 7 19 11 11 17 14 14 16 13 13 19 15 15 18 1 1 1 2 2 2 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 19 19 19 31 32 32 4 9 9 5 8 8 6 11 11 7 13 13 10 14 14 12 15 15 10 20 20 12 21 21 8 22 22 4 16 16 9 23 23 18 24 24 17 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 115.8325 115.3733 111.4585 119.6844 117.9755 122.227 120.3495 119.274 120.3286 118.2325 125.106 116.659 119.3486 122.2361 118.4138 119.4798 121.0224 119.4812 118.9494 119.8909 121.1484 120.9111 118.296 120.757 121.6525 118.7149 119.5022 120.7608 118.0527 121.1719 121.3935 117.9868 120.6191 120.9062 118.2136 120.8712 120.8843 118.9095 120.2054 120.1001 119.1082 120.7914 120.4138 118.8761 120.7101 120.4096 120.601 118.9849 120.2021 120.7194 119.0497 120.3997 120.5938 119.0065 119.996 120.8515 119.1525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 31 31 32 32 4 4 9 9 3 3 9 9 3 3 4 4 2 2 8 8 2 2 5 5 2 2 11 11 2 2 6 6 3 3 13 13 3 3 7 7 4 4 14 14 4 4 10 10 5 5 15 15 5 5 12 12 3 3 20 20 2 2 21 21 1 1 4 4 5 5 24 24 6 6 25 25 7 7 26 26 11 11 27 27 13 13 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 11 11 11 11 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 4 16 4 16 5 8 5 8 6 11 6 11 12 21 12 21 7 13 7 13 10 20 10 20 10 14 10 14 1 16 1 16 12 15 12 15 18 24 18 24 8 22 8 22 17 25 17 25 9 23 9 23 19 26 19 26 6 22 6 22 7 23 7 23 17 27 17 27 19 29 19 29 16 28 16 28 18 30 18 30 14 28 14 28 15 30 15 30 31.6755 -148.6256 164.475 -15.8261 173.2898 -9.2183 -10.4893 167.0026 15.3814 -164.0208 -160.673 19.9247 8.087 -167.74 -175.7942 8.3788 5.613 -173.9309 -171.8523 8.6038 -1.3714 -179.2069 176.121 -1.7144 -11.164 170.3244 168.2888 -10.2228 10.031 -169.6601 -169.3797 10.9292 2.0176 -179.1854 -178.4211 0.3759 179.1147 -0.5737 -0.4333 179.8783 0.8199 -177.8094 179.3546 0.7254 2.9618 -176.8474 -175.5498 4.641 -4.5514 174.3708 176.6672 -4.4106 -0.0932 179.8665 178.6768 -1.3635 5.6518 -175.762 -176.5661 2.0201 -0.5397 -179.4331 175.2552 -3.6383 175.9036 -3.3193 -4.3949 176.3822 0.2026 -179.7467 179.887 -0.0623 4.0855 -177.8809 -176.1086 1.9251 -0.1457 179.8978 179.8954 -0.0611 -3.3469 178.5868 175.8885 -2.1778 0.092 -179.9507 -179.9578 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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= 9870 NPrTT= 51159 LenC2= 8929 LenP2D= 29852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00734 0.01477 0.01579 0.01603 0.01654 0.01682 0.01690 0.01718 0.01740 0.01750 0.01796 0.01925 0.01964 0.01969 0.01995 0.02027 0.02044 0.02052 0.02056 0.02072 0.02109 0.02117 0.02153 0.02158 0.02199 0.02230 0.02243 0.02259 0.03530 0.14551 0.15963 0.15983 0.15986 0.15995 0.15998 0.15999 0.16000 0.16002 0.16011 0.16025 0.16118 0.16285 0.21917 0.22009 0.22311 0.22658 0.22776 0.23313 0.24346 0.24445 0.24631 0.24872 0.25198 0.26638 0.30937 0.34441 0.34583 0.34702 0.34801 0.34822 0.34878 0.34920 0.34938 0.35008 0.35061 0.35189 0.35900 0.37011 0.37214 0.37590 0.38869 0.38997 0.39245 0.39476 0.39658 0.41086 0.41466 0.42176 0.42853 0.44272 0.44711 0.45484 0.45675 0.47250 0.47917 0.48454 0.49570 0.51043 0.51632 0.57574 RFO step: Lambda=-1.59955276D-07. 1 2 3 0.00117525 0.00000123 0.00000000 0.00000707 0.00000700 0.00000700 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.65386 1.92193 1.92459 2.72099 2.77147 2.73776 2.76322 2.72352 2.73622 2.74633 2.72845 2.70796 2.72150 2.69778 2.71567 2.70329 2.61186 2.06577 2.61899 2.06481 2.07177 2.67788 2.07242 2.64623 2.06701 2.64353 2.06962 2.64136 2.07238 2.67369 2.07385 2.07008 2.69562 2.07054 2.06991 2.09645 2.05055 2.03413 2.09399 2.04992 2.13644 2.10060 2.07221 2.10940 2.06704 2.17801 2.03783 2.08564 2.14594 2.05160 2.07712 2.12005 2.08590 2.07134 2.09688 2.11457 2.11511 2.09096 2.07564 2.13105 2.07720 2.07052 2.12359 2.06051 2.09884 2.14277 2.05133 2.08871 2.11755 2.07140 2.09410 2.11973 2.09684 2.06649 2.09214 2.07885 2.11216 2.10966 2.07144 2.10209 2.12272 2.07229 2.08733 2.09187 2.10514 2.08519 2.10410 2.08955 2.08953 2.08439 2.10391 2.09489 0.36695 -2.74487 3.02265 -0.08917 3.06791 -0.12079 -0.15258 2.94191 0.20381 -2.91077 -2.85484 0.31376 0.10426 -2.93508 -3.11829 0.12556 0.08845 -3.05036 -3.00503 0.13934 -0.02889 -3.11143 3.06536 -0.01718 -0.13986 3.01808 2.97688 -0.14836 0.17257 -2.99941 -2.94242 0.16879 0.02943 3.14121 -3.11479 -0.00302 3.13668 0.01253 -0.00218 -3.12633 -0.00693 -3.12542 3.11865 0.00015 0.03193 -3.11830 -3.09324 0.03972 -0.08046 3.04382 3.09126 -0.06764 0.00447 -3.13755 3.11550 -0.02653 0.09430 -3.07089 -3.10584 0.01216 0.01272 -3.11134 3.05243 -0.07162 3.03531 -0.06202 -0.07747 3.10839 0.00602 -3.13241 3.13047 -0.00796 0.06769 -3.12175 -3.06511 0.02864 -0.00069 3.13965 3.14134 -0.00150 -0.04492 -3.13922 3.05203 -0.04227 -0.00455 3.13829 3.13389 -0.00646 0.00001 0.00004 0.00004 0.00000 0.00007 0.00006 -0.00005 -0.00002 -0.00002 0.00006 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00008 0.00011 -0.00016 0.00011 0.00020 0.00003 0.00021 -0.00018 0.00013 -0.00012 0.00015 0.00016 0.00009 0.00014 0.00007 -0.00007 0.00002 -0.00003 0.00005 0.00002 -0.00012 0.00002 -0.00007 0.00002 0.00001 0.00004 -0.00002 0.00003 0.00016 -0.00001 0.00005 0.00018 0.00002 0.00005 -0.00004 0.00018 0.00007 -0.00003 0.00011 -0.00012 -0.00005 0.00004 0.00000 -0.00003 -0.00004 0.00007 -0.00004 -0.00007 0.00010 0.00004 -0.00005 0.00000 0.00012 0.00002 -0.00015 -0.00007 -0.00019 0.00025 -0.00009 -0.00016 0.00021 -0.00005 -0.00017 0.00021 -0.00014 0.00009 0.00005 -0.00011 -0.00015 0.00025 -0.00010 -0.00017 0.00027 -0.00005 0.00003 0.00002 -0.00008 -0.00001 0.00009 -0.00018 0.00020 -0.00003 0.00013 -0.00001 -0.00012 0.00000 0.00018 -0.00018 0.00006 0.00010 -0.00016 -0.00242 -0.00218 -0.00155 -0.00131 0.00018 0.00000 -0.00028 -0.00047 0.00045 0.00046 0.00092 0.00093 0.00017 0.00052 -0.00030 0.00005 0.00007 0.00017 0.00026 0.00036 -0.00051 -0.00022 -0.00070 -0.00041 -0.00039 -0.00007 -0.00040 -0.00009 0.00057 0.00033 0.00059 0.00034 0.00024 0.00012 0.00015 0.00003 -0.00015 -0.00025 -0.00006 -0.00015 -0.00012 0.00006 -0.00043 -0.00024 -0.00009 -0.00009 0.00022 0.00022 -0.00035 -0.00067 -0.00023 -0.00055 0.00008 0.00000 -0.00005 -0.00012 0.00059 0.00039 0.00028 0.00009 0.00015 0.00048 -0.00022 0.00011 -0.00064 -0.00019 -0.00041 0.00004 -0.00001 0.00002 0.00008 0.00011 0.00003 0.00005 0.00003 0.00005 -0.00015 -0.00019 -0.00007 -0.00011 0.00023 0.00020 -0.00022 -0.00025 0.00011 0.00016 0.00008 0.00013 0.00003 -0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00011 -0.00015 -0.00002 0.00001 0.00001 -0.00008 -0.00007 0.00002 -0.00006 0.00006 0.00008 0.00000 0.00006 0.00000 0.00002 0.00008 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00002 0.00000 0.00003 -0.00007 0.00011 -0.00002 0.00016 -0.00011 -0.00008 0.00003 0.00004 -0.00004 -0.00006 0.00009 -0.00002 0.00004 -0.00002 -0.00004 0.00003 0.00001 0.00009 -0.00001 -0.00007 -0.00008 0.00013 -0.00002 -0.00015 0.00000 0.00017 0.00010 -0.00005 -0.00005 0.00014 0.00011 -0.00026 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00006 -0.00007 0.00006 0.00001 0.00004 -0.00004 0.00001 0.00016 -0.00006 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0.00005 -0.00004 0.00002 -0.00004 0.00003 -0.00002 0.00004 0.00000 0.00003 0.00014 0.00003 0.00005 0.00014 0.00004 0.00004 0.00004 0.00016 0.00023 -0.00005 0.00027 -0.00022 -0.00013 0.00007 0.00004 -0.00007 -0.00010 0.00015 -0.00006 -0.00002 0.00008 0.00000 -0.00002 0.00002 0.00021 0.00001 -0.00022 -0.00015 -0.00006 0.00023 -0.00024 -0.00016 0.00039 0.00005 -0.00021 0.00016 0.00000 0.00020 -0.00021 -0.00009 -0.00019 0.00028 -0.00009 -0.00012 0.00021 -0.00013 0.00010 0.00003 -0.00005 -0.00005 0.00010 -0.00001 0.00014 -0.00014 0.00011 0.00004 -0.00015 0.00006 0.00021 -0.00027 -0.00002 0.00022 -0.00021 -0.00387 -0.00344 -0.00283 -0.00240 -0.00035 -0.00071 -0.00037 -0.00073 0.00084 0.00113 0.00084 0.00113 0.00010 0.00020 0.00008 0.00019 0.00042 0.00020 0.00079 0.00057 0.00013 -0.00007 -0.00024 -0.00044 -0.00038 -0.00020 -0.00066 -0.00048 0.00105 0.00062 0.00135 0.00091 -0.00021 -0.00006 0.00000 0.00015 0.00003 0.00011 -0.00018 -0.00010 -0.00020 -0.00012 -0.00038 -0.00030 -0.00002 -0.00013 0.00016 0.00005 -0.00006 -0.00024 -0.00022 -0.00040 -0.00007 0.00003 0.00010 0.00019 0.00034 0.00025 0.00052 0.00043 0.00012 0.00031 -0.00001 0.00018 -0.00130 -0.00088 -0.00089 -0.00047 0.00013 0.00009 0.00005 0.00001 0.00008 0.00006 0.00019 0.00017 0.00001 -0.00008 -0.00008 -0.00018 0.00039 0.00041 -0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00009 2.65379 1.92200 1.92465 2.72087 2.77159 2.73796 2.76314 2.72358 2.73602 2.74647 2.72834 2.70803 2.72159 2.69789 2.71576 2.70341 2.61187 2.06579 2.61903 2.06486 2.07182 2.67783 2.07244 2.64619 2.06704 2.64351 2.06966 2.64136 2.07241 2.67384 2.07388 2.07013 2.69576 2.07058 2.06995 2.09649 2.05071 2.03437 2.09395 2.05019 2.13622 2.10047 2.07228 2.10944 2.06698 2.17792 2.03799 2.08559 2.14592 2.05168 2.07712 2.12002 2.08592 2.07155 2.09690 2.11435 2.11495 2.09090 2.07586 2.13080 2.07705 2.07091 2.12365 2.06030 2.09901 2.14277 2.05152 2.08850 2.11746 2.07122 2.09438 2.11964 2.09672 2.06670 2.09201 2.07895 2.11219 2.10961 2.07139 2.10218 2.12270 2.07243 2.08719 2.09198 2.10518 2.08504 2.10416 2.08976 2.08926 2.08437 2.10414 2.09468 0.36308 -2.74831 3.01982 -0.09156 3.06756 -0.12150 -0.15295 2.94117 0.20465 -2.90964 -2.85401 0.31490 0.10435 -2.93488 -3.11821 0.12574 0.08886 -3.05016 -3.00424 0.13992 -0.02876 -3.11149 3.06511 -0.01762 -0.14025 3.01787 2.97623 -0.14884 0.17363 -2.99879 -2.94107 0.16970 0.02922 3.14115 -3.11480 -0.00287 3.13671 0.01264 -0.00236 -3.12643 -0.00713 -3.12554 3.11827 -0.00015 0.03190 -3.11843 -3.09308 0.03977 -0.08052 3.04358 3.09105 -0.06804 0.00441 -3.13752 3.11559 -0.02634 0.09464 -3.07063 -3.10531 0.01260 0.01284 -3.11103 3.05242 -0.07145 3.03401 -0.06291 -0.07836 3.10792 0.00616 -3.13232 3.13052 -0.00796 0.06776 -3.12169 -3.06492 0.02881 -0.00068 3.13957 3.14126 -0.00168 -0.04453 -3.13882 3.05201 -0.04228 -0.00459 3.13834 3.13388 -0.00637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000019 0.009960 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.519322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 11 31 32 3 4 9 5 8 6 11 7 13 10 14 12 15 10 20 12 21 22 16 23 18 24 17 25 19 26 17 27 28 19 29 30 1.4044 1.017 1.0184 1.4399 1.4666 1.4488 1.4622 1.4412 1.4479 1.4533 1.4438 1.433 1.4402 1.4276 1.4371 1.4305 1.3821 1.0932 1.3859 1.0926 1.0963 1.4171 1.0967 1.4003 1.0938 1.3989 1.0952 1.3977 1.0967 1.4149 1.0974 1.0954 1.4265 1.0957 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 31 3 3 4 2 2 5 2 2 6 3 3 7 4 4 10 5 5 12 3 3 10 2 2 12 6 6 8 1 1 4 7 7 9 5 5 18 6 6 17 7 7 19 11 11 17 14 14 16 13 13 19 15 15 18 1 1 1 2 2 2 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 19 19 19 31 32 32 4 9 9 5 8 8 6 11 11 7 13 13 10 14 14 12 15 15 10 20 20 12 21 21 8 22 22 4 16 16 9 23 23 18 24 24 17 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 120.1176 117.4877 116.5473 119.9769 117.4515 122.4092 120.3553 118.7287 120.8599 118.4328 124.791 116.7593 119.4986 122.9534 117.5477 119.0101 121.4698 119.5135 118.679 120.1426 121.1559 121.1868 119.8033 118.9251 122.0999 119.015 118.6322 121.673 118.0588 120.2549 122.7717 117.5323 119.6742 121.3267 118.6827 119.9832 121.4516 120.14 118.4011 119.8706 119.1096 121.0179 120.8744 118.6848 120.4408 121.6227 118.7337 119.5954 119.8554 120.6159 119.4725 120.5561 119.7222 119.7215 119.4265 120.5453 120.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 31 31 32 32 4 4 9 9 3 3 9 9 3 3 4 4 2 2 8 8 2 2 5 5 2 2 11 11 2 2 6 6 3 3 13 13 3 3 7 7 4 4 14 14 4 4 10 10 5 5 15 15 5 5 12 12 3 3 20 20 2 2 21 21 1 1 4 4 5 5 24 24 6 6 25 25 7 7 26 26 11 11 27 27 13 13 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 11 11 11 11 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 4 16 4 16 5 8 5 8 6 11 6 11 12 21 12 21 7 13 7 13 10 20 10 20 10 14 10 14 1 16 1 16 12 15 12 15 18 24 18 24 8 22 8 22 17 25 17 25 9 23 9 23 19 26 19 26 6 22 6 22 7 23 7 23 17 27 17 27 19 29 19 29 16 28 16 28 18 30 18 30 14 28 14 28 15 30 15 21.0246 -157.2694 173.1852 -5.1088 175.7781 -6.9206 -8.7424 168.5589 11.6773 -166.7749 -163.5705 17.9773 5.9736 -168.1677 -178.6649 7.1938 5.0676 -174.773 -172.1756 7.9839 -1.6553 -178.2718 175.6319 -0.9846 -8.0136 172.923 170.5629 -8.5006 9.8877 -171.8534 -168.588 9.6709 1.6865 179.978 -178.4645 -0.1729 179.7187 0.7179 -0.1248 -179.1255 -0.3968 -179.0736 178.6853 0.0085 1.8293 -178.6653 -177.2295 2.2759 -4.6101 174.3981 177.1164 -3.8755 0.2563 -179.7683 178.5048 -1.5198 5.4031 -175.9488 -177.9513 0.6968 0.7287 -178.2666 174.8916 -4.1038 173.9105 -3.5535 -4.4386 178.0974 0.3452 -179.4739 179.3628 -0.4563 3.8781 -178.863 -175.6177 1.6412 -0.0393 179.8889 179.9858 -0.086 -2.574 -179.8643 174.8686 -2.4217 -0.2607 179.8108 179.5584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,14,13,16,12,10,8,9,7,6,5,3,2,11,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s2;s6s8;s1s4;s7s9;s5;s6;s7;s11;s14s16;s13;s15s18;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.023995 0.000000 4.381428 1.406532 0.000000 2.495286 1.452094 2.471804 0.000000 5.310138 2.478770 1.450575 3.803500 0.000000 3.746925 2.464291 2.839510 1.419269 4.289925 0.000000 5.194353 2.857522 2.473819 4.307909 1.415324 5.139539 0.000000 5.173442 2.456042 1.439863 2.836944 2.507333 2.436061 3.787681 0.000000 2.897338 1.442178 2.441577 2.534166 2.825517 3.781262 2.436431 3.753019 0.000000 4.939726 2.826838 2.435732 2.471700 3.752819 1.442302 4.902632 1.359544 4.247495 0.000000 1.419086 2.568612 3.811398 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15919 0.83116 0.82587 0.79449 0.99724 0.98777 1.13395 0.21342 0.25051 0.47076 1.17429 0.81372 0.74889 0.45973 0.91846 0.92296 0.78303 -0.17027 -0.06906 0.19680 1.17429 0.81371 0.74956 0.46615 0.92149 0.92388 0.78188 -0.14384 -0.13775 0.21680 1.17424 0.81375 0.74353 0.47279 0.90795 0.91586 0.81619 -0.08759 -0.05786 0.22617 1.17430 0.81369 0.75110 0.46454 0.92074 0.92319 0.78179 -0.05931 -0.11334 0.20422 1.17433 0.81379 0.75588 0.43780 0.93278 0.91920 0.76898 -0.08720 -0.35806 0.20106 1.17431 0.81377 0.75492 0.44153 0.92827 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0.23433 0.52053 0.25853 0.51412 0.17738 0.51916 0.23979 0.51920 0.24182 0.52148 0.25800 0.52044 0.23426 0.51985 0.23596 0.51945 0.25596 0.51938 0.25344 0.51942 0.24972 0.51962 0.24885 0.50053 0.18149 0.50495 0.20326 0.3360 -1.0600 -1.3474 1.7470 -94.2491 -93.1878 -115.9528 -3.8005 -2.4634 3.3610 6.8808 7.9421 -14.8229 -3.8005 -2.4634 3.3610 -5.3108 5.6108 -8.3080 6.1270 -12.1050 -11.9323 1.8431 -5.2862 -13.2731 21.3521 -4878.1824 -1327.7434 -183.8477 -56.8000 3.9640 -17.3066 34.4926 -23.7992 10.9262 -1004.3446 -1049.5943 -280.7016 26.2596 -39.6732 -15.8382 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,14,13,16,12,10,8,9,7,6,5,3,2,11,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s2;s6s8;s1s4;s7s9;s5;s6;s7;s11;s14s16;s13;s15s18;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057293 0.000000 4.459104 1.439885 0.000000 2.508747 1.466596 2.516829 0.000000 5.407356 2.517820 1.462233 3.857563 0.000000 3.777484 2.503919 2.886968 1.447945 4.348849 0.000000 5.291743 2.902980 2.510362 4.369255 1.443832 5.217813 0.000000 5.232078 2.478981 1.441226 2.869502 2.525313 2.464682 3.830490 0.000000 2.929219 1.448763 2.468909 2.554876 2.853430 3.834615 2.461079 3.778619 0.000000 4.972061 2.850386 2.459764 2.488605 3.792603 1.440158 4.963217 1.382137 4.281171 0.000000 1.404362 2.587520 3.869136 1.453296 5.090418 2.470527 5.331854 4.309953 3.095558 3.786634 0.000000 4.187239 2.480647 2.853760 3.827059 2.478166 4.973493 1.437070 4.286617 1.385912 5.121897 4.471679 0.000000 6.777786 3.844800 2.543850 5.056287 1.432992 5.263200 2.460060 2.986018 4.285188 4.368081 6.372358 3.771633 0.000000 4.250980 3.824076 4.313726 2.508556 5.775129 1.427606 6.620397 3.752480 5.034232 2.477455 2.854774 6.269892 6.650509 0.000000 6.576801 4.332814 3.821761 5.798629 2.491055 6.617115 1.430517 5.013059 3.767215 6.247964 6.728286 2.497742 2.825113 8.029157 0.000000 2.412499 3.853896 4.995352 2.481788 6.326136 2.815494 6.689277 5.122142 4.479020 4.253159 1.417072 5.862457 7.531130 2.435016 8.100907 0.000000 3.724427 4.341159 5.180462 2.880563 6.617426 2.446265 7.241693 4.909221 5.283226 3.756270 2.472328 6.631750 7.656266 1.398894 8.672033 1.414858 0.000000 7.792550 4.987615 3.823599 6.305358 2.471526 6.628110 2.832699 4.384822 5.122733 5.766502 7.550103 4.269476 1.400327 8.028260 2.438783 8.778987 8.992757 0.000000 7.712693 5.193457 4.335076 6.627388 2.873231 7.221362 2.460124 5.242039 4.920956 6.588484 7.711773 3.776351 2.454934 8.647545 1.397750 9.038483 9.453474 1.426460 0.000000 6.303910 3.471720 2.199597 3.962237 2.751792 3.445969 4.181464 1.093156 4.656445 2.137014 5.399789 4.929499 2.646102 4.613557 5.142100 6.176484 5.860894 3.985459 5.074745 0.000000 2.305659 2.197366 3.452324 2.782539 3.940831 4.177955 3.439429 4.646303 1.092650 4.912864 2.803578 2.136799 5.372125 5.163014 4.633053 4.117978 5.127375 6.178146 5.875832 5.597193 0.000000 5.913355 3.945734 3.454449 3.471968 4.674783 2.182053 5.934545 2.153880 5.372010 1.096335 4.645569 6.185456 5.015412 2.673299 7.155740 4.858593 4.067132 6.396619 7.358544 2.463294 5.983620 0.000000 4.593794 3.471289 3.948334 4.708172 3.465838 5.942165 2.186482 5.377321 2.154665 6.183639 5.129177 1.096677 4.641510 7.177060 2.717199 6.506427 7.405559 4.895981 4.109141 6.003480 2.458521 7.251530 0.000000 7.190378 4.218565 2.791821 5.205464 2.196351 5.112177 3.460844 2.668649 4.952945 3.991020 6.598024 4.667290 1.093815 6.414565 3.918432 7.621889 7.551945 2.148121 3.434883 1.973522 6.028805 4.433033 5.611803 0.000000 5.343040 4.681688 4.918888 3.490239 6.352653 2.181455 7.343026 4.066309 5.973374 2.686618 3.948971 7.140009 7.049559 1.095195 8.716320 3.435031 2.176078 8.446840 9.204569 4.732771 6.182635 2.414683 8.091348 6.654339 0.000000 6.806391 4.950820 4.689127 6.395510 3.475593 7.360611 2.180605 5.970463 4.094272 7.139245 7.155035 2.713789 3.921694 8.742708 1.096656 8.553386 9.258450 3.439728 2.170159 6.183497 4.770425 8.093192 2.472384 5.015080 9.501899 0.000000 2.610092 4.745794 5.977673 3.470861 7.249782 3.912012 7.478856 6.194224 5.150553 5.348298 2.169719 6.520578 8.503349 3.424677 8.860338 1.097432 2.177123 9.709649 9.876540 7.255935 4.602201 5.933736 7.036352 8.648274 4.337682 9.217540 0.000000 4.584513 5.434907 6.248521 3.975461 7.693687 3.445583 8.334221 5.882827 6.349068 4.646455 3.455424 7.706877 8.698659 2.172035 9.764637 2.174150 1.095440 10.048873 10.538124 6.779755 6.127590 4.770957 8.453830 8.541274 2.521287 10.345815 2.496139 0.000000 8.812897 5.961635 4.705472 7.214737 3.459630 7.395879 3.928362 5.029414 6.193034 6.394885 8.505987 5.365152 2.163987 8.759930 3.429405 9.688658 9.806530 1.095682 2.187482 4.424185 7.256921 6.887085 5.974875 2.463858 9.077482 4.344318 10.648992 10.838620 0.000000 8.686376 6.262275 5.430423 7.705357 3.968530 8.316660 3.455715 6.311969 5.895073 7.667540 8.756292 4.665187 3.443521 9.742758 2.170181 10.098901 10.541373 2.190520 1.095349 6.080928 6.796973 8.411605 4.813904 4.330116 10.293822 2.510047 10.914423 11.627513 2.517833 0.000000 1.017044 2.823997 4.152919 2.749101 4.887927 4.128656 4.620026 5.122663 2.425209 5.120647 2.107127 3.509638 6.255829 4.852953 5.826239 3.315976 4.534661 7.163877 6.986435 6.140265 1.926887 6.134347 3.869604 6.767412 5.925936 6.005930 3.589986 5.458604 8.197340 7.921258 0.000000 1.018449 4.072300 5.466881 3.403438 6.414634 4.537666 6.250298 6.185201 3.889831 5.819354 2.080812 5.090732 7.781623 4.760855 7.493936 2.555768 3.961870 8.781059 8.661274 7.261518 3.149121 6.697089 5.376955 8.187565 5.832306 7.651293 2.306843 4.637174 9.803191 9.611694 1.731328 0.000000 0.9609982 0.2434366 0.1962384 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= 210 210 210 210 210 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8905 LenP2D= 29690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.227017243281 -747.321242080428 -0.094224837147 -747.454792922016 -0.133550841589 -747.464311946362 -0.009519024346 -747.482983460302 -0.018671513940 -747.483764826955 -0.000781366653 -747.483778710044 -0.000013883088 -747.483788496277 -0.000009786234 -747.483829978875 -0.000041482598 -747.483829258429 0.000000720446 -747.483830327173 -0.000001068744 -747.483830357382 -0.000000030209 -747.483830376312 -0.000000018930 -747.483830376981 -0.000000000669 -747.483830376998 -0.000000000017 -747.483830377023 -0.000000000025 -747.483830377 16 7.443485770931e+02 -4.273285630902e+03 1.512962668142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32191103e-01 -4.17032872e-01 -5.30119707e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000600019 0.007659556 -0.001609012 0.007697607 -0.013003736 -0.000909034 -0.008332390 0.014773510 -0.001173543 0.001164849 -0.008208114 0.001689701 0.004560135 0.011583149 -0.000747941 0.003295135 0.016682734 0.000022145 -0.003309167 -0.015770619 0.001076618 -0.019419939 -0.001762589 -0.004098495 0.019381170 -0.003756156 -0.000172759 0.017123079 0.000471010 0.003138332 -0.009231731 -0.016157265 0.000252719 -0.019809501 -0.000750854 0.000796153 0.013999821 0.005356183 0.001075516 -0.006689631 0.010448507 0.000445273 0.007711708 -0.009590127 0.002349309 0.005582705 0.003785096 0.001894410 0.013475142 -0.005244452 0.001342665 -0.013942705 0.001636133 -0.001306774 -0.012646732 0.006532448 -0.001958680 0.002757899 0.002144071 0.000997825 0.000699696 0.000052753 -0.002065527 0.001437679 0.004176945 0.000325658 -0.001065108 -0.004125163 0.001528228 -0.002746129 0.001830637 -0.001140753 0.001227311 0.005714297 0.000007981 -0.001462402 -0.004805209 0.000806554 0.003057539 -0.006139208 -0.001910011 0.003651943 0.001273833 -0.000053409 -0.002414640 0.003877583 -0.001009616 -0.004739348 -0.001576598 -0.000034669 -0.010161059 -0.001785498 -0.000198328 0.009747084 -0.005322856 0.000639465 0.019809501 0.007116677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.491273507766 -747.491317727147 -0.000044219381 -747.491317057758 0.000000669389 -747.491413952457 -0.000096894699 -747.491413383670 0.000000568788 -747.491414253256 -0.000000869587 -747.491414298583 -0.000000045326 -747.491414322957 -0.000000024374 -747.491414323378 -0.000000000421 -747.491414323533 -0.000000000155 -747.491414323537 -0.000000000004 -747.491414324 11 7.435682083013e+02 -4.246872655810e+03 1.500214121320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008547 -9.952743 -9.920576 -9.917413 -9.916253 -9.915821 -9.913964 -9.911306 -9.906219 -9.905594 -9.905061 -9.904808 -9.904603 -9.902433 -9.902007 -9.901518 -9.901436 -9.897024 -9.890774 -0.844935 -0.799590 -0.775439 -0.746530 -0.726101 -0.695014 -0.689427 -0.661655 -0.653117 -0.637158 -0.572670 -0.567255 -0.562546 -0.539342 -0.532397 -0.490924 -0.481758 -0.469920 -0.455224 -0.443894 -0.434055 -0.415609 -0.411928 -0.396987 -0.383732 -0.381132 -0.369962 -0.363732 -0.356596 -0.352952 -0.349163 -0.339737 -0.330105 -0.311526 -0.309054 -0.303815 -0.292483 -0.282659 -0.278320 -0.266581 -0.242205 -0.233490 -0.203303 -0.193473 -0.164341 -0.075165 -0.059173 -0.044069 -0.012322 -0.003904 0.031244 0.056963 0.068285 0.089438 0.097198 0.109702 0.116140 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1.247624 1.264429 1.273198 1.303635 1.355865 1.405972 1.432236 1.475774 1.478804 1.509528 22.247332 22.443057 22.494039 22.527579 22.573241 22.590480 22.597779 22.619329 22.655706 22.680836 22.686833 22.698457 22.755650 22.769516 22.773359 22.786782 22.791990 22.817806 31.498575 22.046715 15.956516 15.954051 15.953422 15.953284 15.953733 15.953136 15.953510 15.955370 15.955106 15.954730 15.953607 15.954302 15.953451 15.953085 15.953722 15.955584 15.954601 15.954105 1.808106 1.496162 1.523534 1.513314 1.554347 1.588564 1.637907 1.645746 1.676751 1.673702 1.494585 1.483681 1.472815 1.439475 1.519934 1.421479 1.346707 1.196852 1.286376 1.436853 1.372398 1.238511 1.328920 1.407442 1.303523 1.357161 1.344986 1.272238 1.190402 1.350283 1.317622 1.005566 1.336465 1.415442 1.418421 1.158986 1.396918 1.316002 1.407802 1.147063 1.121901 1.210151 1.228527 1.275885 1.422572 1.419717 1.414587 1.409214 1.490810 1.496151 1.536268 1.617168 1.402352 1.183655 1.254486 1.250728 1.460381 1.333957 1.317981 1.283654 1.181800 1.186617 1.321293 1.313644 1.405595 1.466530 1.279565 1.269895 1.682735 1.438467 1.410596 1.046390 1.214852 1.364267 1.302138 1.226287 1.192114 1.317027 1.409090 1.376523 1.366402 1.599791 1.377462 1.358408 1.360173 1.630706 1.525567 1.622412 1.881161 1.364850 1.543158 2.006920 1.590291 1.816719 2.096360 2.047121 1.558542 1.592933 1.685539 1.535141 1.588360 1.887846 1.745560 1.647883 1.681305 1.765107 2.239953 1.853875 2.200788 2.116162 1.792038 2.122002 1.820407 2.238994 1.766275 1.844497 1.916642 2.057397 2.356641 1.798693 2.033389 1.609103 2.194897 2.088419 2.051274 2.077297 1.955175 2.427067 2.846212 2.446008 2.448311 2.363508 2.624736 2.730643 3.465252 2.331275 2.460590 2.384532 2.714960 2.000295 2.151231 2.334697 2.204885 2.462993 2.459414 2.344829 2.589640 2.936287 2.848498 2.910407 3.009146 2.883021 2.966911 2.909424 2.900801 2.889906 2.887333 3.018028 2.947902 2.856194 2.625309 2.689530 2.798383 2.732900 2.697800 3.067791 2.974431 2.718941 3.125887 2.848396 2.913096 3.006913 2.878165 3.028335 2.885673 3.290425 2.936606 2.890399 57.413790 57.407349 57.406705 57.403895 57.401456 57.403354 57.407512 57.409934 57.412873 57.400459 57.402661 57.406224 57.401886 57.400737 57.390713 57.387239 57.390027 57.376342 80.071440 7.435682083013D+02 PT2705.300S 2017-09-18T22:29:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.664369 0.221438 0.233818 0.074969 0.139093 0.441432 0.420421 -0.419742 -0.434210 -0.514744 0.240010 -0.509880 -0.343137 -0.486060 -0.444342 -0.447558 -0.228536 -0.272310 -0.249706 0.220934 0.308502 0.241047 0.238983 0.220518 0.245300 0.244197 0.224587 0.227180 0.230860 0.231535 0.317981 0.291788 0.00000 -9.91582 -9.91396 -9.91131 -9.90622 -9.90559 -9.90506 -9.90481 -9.90460 -9.90243 -9.90201 -9.90152 -9.90144 -9.89702 -9.89077 -0.84493 -0.79959 -0.77544 -0.74653 -0.72610 -0.69501 -0.68943 -0.66165 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0.37785 0.07536 -0.29638 -0.26331 0.10436 -0.02173 0.00083 -0.00284 0.02546 -0.01674 0.02890 -0.01928 0.00210 0.02242 -0.00897 -0.02493 -0.00402 -0.01455 0.00421 -0.00913 -0.00378 -0.01874 -0.00434 -0.03612 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15908 0.83131 0.81521 0.77769 0.99840 0.97854 1.16390 0.23983 0.23219 0.50067 1.17435 0.81376 0.74716 0.49189 0.90873 0.91274 0.77575 -0.17345 -0.09382 0.20719 1.17433 0.81375 0.74795 0.49111 0.91033 0.91615 0.77834 -0.15282 -0.13302 0.22062 1.17428 0.81379 0.74055 0.50916 0.89666 0.90334 0.81684 -0.10251 -0.05458 0.23346 1.17434 0.81373 0.74957 0.49148 0.91348 0.91353 0.77591 -0.07442 -0.12284 0.20961 1.17436 0.81381 0.75541 0.45067 0.92955 0.91022 0.76607 -0.10047 -0.37110 0.20396 1.17434 0.81380 0.75433 0.45435 0.92428 0.91156 0.77553 -0.10033 -0.32405 0.19016 1.17434 0.81396 0.74762 0.56182 0.94020 0.92104 0.76436 0.14962 0.11293 0.24687 1.17434 0.81396 0.74628 0.57720 0.94185 0.91461 0.76997 0.13715 0.12786 0.24095 1.17437 0.81393 0.74952 0.57799 0.93056 0.92892 0.75693 0.18568 0.14644 0.25033 1.17442 0.81391 0.76232 0.36817 0.94442 0.82466 0.78569 -0.10617 -0.04608 0.18165 1.17437 0.81396 0.74911 0.56904 0.93083 0.92069 0.76580 0.18340 0.16135 0.24863 1.17436 0.81399 0.75094 0.54364 0.92129 0.93110 0.76545 0.02830 0.17539 0.24685 1.17432 0.81405 0.74601 0.55633 0.90594 0.93287 0.79243 0.09941 0.20339 0.26775 1.17438 0.81399 0.75222 0.55630 0.91486 0.93675 0.76213 0.07664 0.20183 0.25191 1.17431 0.81412 0.74323 0.54441 0.89726 0.91971 0.81901 0.08672 0.17181 0.27355 1.17441 0.81412 0.75435 0.52821 0.94162 0.91252 0.75325 0.13644 -0.02200 0.23932 1.17441 0.81410 0.75313 0.53686 0.92780 0.91923 0.75802 0.06562 0.06637 0.24540 1.17440 0.81414 0.75346 0.53774 0.94006 0.90861 0.75917 0.14236 -0.01961 0.24080 0.51949 0.25753 0.51604 0.20463 0.51637 0.24809 0.51623 0.25021 0.51955 0.25900 0.51656 0.24191 0.51644 0.24346 0.51558 0.27425 0.51663 0.25956 0.51629 0.25738 0.51616 0.25531 0.49340 0.17736 0.49740 0.20042 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.696824 0.235704 0.233256 0.069020 0.155608 0.467513 0.426027 -0.432748 -0.444182 -0.514670 0.297007 -0.517156 -0.351321 -0.492505 -0.441006 -0.444139 -0.232255 -0.260949 -0.251118 0.222985 0.279330 0.235534 0.233559 0.221452 0.241527 0.240096 0.210169 0.223804 0.226331 0.228529 0.329240 0.302180 0.00000 1.26270286e-01 -5.88469473e-01 -3.99585363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3209 -1.4957 -1.0156 1.8362 -94.1288 -90.5525 -117.9089 -4.9597 -2.0002 2.6132 6.7346 10.3109 -17.0455 -4.9597 -2.0002 2.6132 -7.3123 -4.9372 -4.2084 11.1499 -14.8474 -9.0371 -0.2971 -3.0697 -10.6354 18.3771 -5008.7441 -1314.6030 -173.8266 -64.4797 -2.2920 -41.7161 27.8497 -20.2424 2.3219 -1013.2856 -1090.9706 -294.5406 18.0709 -34.7680 -9.7492 0 -747.4914143 9.122E-9 3.075E-5 5.0069949,7.6659236,-12.6729184,-3.6873867,-1.4870996,1.9428853 C01 [X(C18H13N1)] 0.1262703 -0.5884695 -0.3995854 @ 0.000035650 -0.000002479 0.000008147 -0.000108632 0.000046475 0.000003438 0.000016592 0.000028652 -0.000016575 0.000074652 0.000083219 0.000001114 0.000008782 -0.000017189 -0.000013246 -0.000047153 -0.000037609 -0.000012118 0.000078375 0.000050141 0.000013659 -0.000047092 0.000008290 0.000016375 0.000026119 -0.000099061 0.000025442 -0.000007500 -0.000032974 -0.000004716 0.000017603 -0.000057021 -0.000021561 -0.000026945 -0.000011260 -0.000014335 -0.000006316 0.000006967 0.000004203 0.000029219 0.000011351 0.000008644 -0.000019017 -0.000018550 -0.000007194 -0.000058653 -0.000018052 0.000039913 -0.000012559 0.000048943 -0.000010632 0.000050963 0.000020148 -0.000002240 -0.000020772 -0.000050115 0.000014005 -0.000015814 0.000001479 -0.000012288 0.000024941 0.000018618 0.000003135 0.000016490 0.000012205 0.000010898 -0.000021632 -0.000000335 0.000010118 0.000012998 0.000006350 -0.000001208 0.000004734 0.000018947 -0.000005641 0.000007154 -0.000019520 0.000009270 0.000023550 -0.000000946 0.000006769 0.000015461 -0.000001504 -0.000006967 -0.000030476 -0.000010639 0.000000157 -0.000017599 0.000012471 -0.000005249 -0.000047646 0.000005887 0.000003276 0.000044523 -0.000002890 -0.000044592 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,14,13,16,12,10,8,9,7,6,5,3,2,11,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s2;s6s8;s1s4;s7s9;s5;s6;s7;s11;s14s16;s13;s15s18;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000181960 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,16,12,10,8,9,7,6,5,3,2,11,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s2;s6s8;s1s4;s7s9;s5;s6;s7;s11;s14s16;s13;s15s18;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-633.inp" -scrdir="/scratch/" chk=000181960-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 000181960 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000102 0.000033 0.011689 0.001869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.068047e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.5989057001 216 508 216 64 64 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,14,13,16,12,10,8,9,7,6,5,3,2,11,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s2;s6s8;s1s4;s7s9;s5;s6;s7;s11;s14s16;s13;s15s18;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057294 0.000000 4.459105 1.439886 0.000000 2.508748 1.466596 2.516829 0.000000 5.407357 2.517820 1.462233 3.857563 0.000000 3.777485 2.503919 2.886968 1.447945 4.348849 0.000000 5.291744 2.902980 2.510362 4.369256 1.443832 5.217813 0.000000 5.232078 2.478980 1.441225 2.869501 2.525313 2.464682 3.830489 0.000000 2.929219 1.448763 2.468910 2.554876 2.853430 3.834615 2.461080 3.778619 0.000000 4.972061 2.850386 2.459764 2.488605 3.792604 1.440158 4.963217 1.382137 4.281170 0.000000 1.404363 2.587519 3.869136 1.453296 5.090417 2.470526 5.331854 4.309953 3.095557 3.786634 0.000000 4.187239 2.480648 2.853761 3.827060 2.478166 4.973494 1.437071 4.286618 1.385913 5.121898 4.471679 0.000000 6.777786 3.844800 2.543850 5.056288 1.432992 5.263200 2.460059 2.986019 4.285188 4.368081 6.372358 3.771633 0.000000 4.250980 3.824075 4.313726 2.508556 5.775129 1.427606 6.620397 3.752480 5.034232 2.477455 2.854774 6.269893 6.650509 0.000000 6.576801 4.332814 3.821760 5.798629 2.491055 6.617116 1.430517 5.013059 3.767216 6.247964 6.728285 2.497742 2.825113 8.029157 0.000000 2.412499 3.853895 4.995352 2.481788 6.326135 2.815493 6.689276 5.122141 4.479020 4.253158 1.417072 5.862458 7.531130 2.435016 8.100907 0.000000 3.724428 4.341159 5.180463 2.880563 6.617427 2.446265 7.241693 4.909221 5.283226 3.756270 2.472329 6.631751 7.656267 1.398894 8.672033 1.414858 0.000000 7.792550 4.987615 3.823599 6.305358 2.471526 6.628110 2.832699 4.384822 5.122733 5.766502 7.550103 4.269476 1.400327 8.028260 2.438783 8.778987 8.992757 0.000000 7.712693 5.193458 4.335076 6.627389 2.873231 7.221362 2.460124 5.242039 4.920956 6.588484 7.711772 3.776350 2.454933 8.647546 1.397750 9.038483 9.453474 1.426460 0.000000 6.303911 3.471720 2.199597 3.962237 2.751793 3.445969 4.181465 1.093157 4.656445 2.137014 5.399788 4.929500 2.646103 4.613557 5.142100 6.176484 5.860894 3.985459 5.074745 0.000000 2.305659 2.197366 3.452324 2.782539 3.940831 4.177955 3.439429 4.646303 1.092649 4.912863 2.803578 2.136799 5.372125 5.163014 4.633052 4.117978 5.127376 6.178145 5.875832 5.597192 0.000000 5.913355 3.945733 3.454448 3.471968 4.674783 2.182053 5.934544 2.153880 5.372009 1.096334 4.645568 6.185457 5.015413 2.673299 7.155740 4.858592 4.067132 6.396620 7.358544 2.463293 5.983619 0.000000 4.593795 3.471290 3.948334 4.708173 3.465838 5.942165 2.186482 5.377321 2.154665 6.183638 5.129177 1.096676 4.641510 7.177060 2.717199 6.506427 7.405560 4.895980 4.109140 6.003481 2.458521 7.251530 0.000000 7.190378 4.218565 2.791820 5.205464 2.196351 5.112177 3.460844 2.668649 4.952945 3.991020 6.598023 4.667290 1.093815 6.414565 3.918432 7.621888 7.551946 2.148121 3.434883 1.973523 6.028805 4.433034 5.611802 0.000000 5.343040 4.681687 4.918888 3.490239 6.352653 2.181454 7.343026 4.066308 5.973374 2.686618 3.948971 7.140009 7.049559 1.095195 8.716320 3.435030 2.176078 8.446840 9.204569 4.732771 6.182635 2.414683 8.091349 6.654339 0.000000 6.806391 4.950821 4.689128 6.395510 3.475593 7.360611 2.180606 5.970464 4.094272 7.139245 7.155035 2.713789 3.921694 8.742709 1.096656 8.553386 9.258450 3.439728 2.170159 6.183498 4.770425 8.093192 2.472384 5.015080 9.501899 0.000000 2.610092 4.745795 5.977674 3.470862 7.249782 3.912012 7.478856 6.194224 5.150553 5.348297 2.169720 6.520579 8.503350 3.424677 8.860338 1.097433 2.177122 9.709649 9.876540 7.255936 4.602201 5.933736 7.036353 8.648275 4.337682 9.217541 0.000000 4.584513 5.434906 6.248522 3.975461 7.693687 3.445582 8.334221 5.882827 6.349068 4.646455 3.455424 7.706878 8.698660 2.172035 9.764637 2.174150 1.095440 10.048873 10.538124 6.779755 6.127590 4.770957 8.453830 8.541275 2.521287 10.345815 2.496138 0.000000 8.812896 5.961634 4.705471 7.214737 3.459630 7.395879 3.928361 5.029413 6.193033 6.394885 8.505986 5.365151 2.163987 8.759930 3.429405 9.688657 9.806530 1.095681 2.187482 4.424185 7.256920 6.887085 5.974874 2.463857 9.077481 4.344318 10.648992 10.838619 0.000000 8.686376 6.262275 5.430423 7.705357 3.968529 8.316660 3.455714 6.311969 5.895073 7.667540 8.756291 4.665187 3.443521 9.742758 2.170181 10.098900 10.541373 2.190520 1.095349 6.080929 6.796972 8.411604 4.813903 4.330115 10.293822 2.510046 10.914423 11.627513 2.517833 0.000000 1.017044 2.823997 4.152920 2.749102 4.887928 4.128656 4.620026 5.122663 2.425209 5.120647 2.107127 3.509638 6.255830 4.852953 5.826239 3.315976 4.534661 7.163878 6.986435 6.140265 1.926887 6.134347 3.869604 6.767412 5.925936 6.005930 3.589986 5.458604 8.197340 7.921258 0.000000 1.018448 4.072300 5.466882 3.403439 6.414634 4.537667 6.250298 6.185200 3.889831 5.819354 2.080813 5.090732 7.781623 4.760855 7.493936 2.555769 3.961871 8.781059 8.661274 7.261519 3.149121 6.697089 5.376955 8.187565 5.832306 7.651293 2.306844 4.637174 9.803190 9.611693 1.731327 0.000000 C18H13N 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 0 230.19929999999988 AuxInfo=1/0/N:19,18,17,15,14,13,16,12,10,8,9,7,6,5,3,2,11,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s2;s6s8;s1s4;s7s9;s5;s6;s7;s11;s14s16;s13;s15s18;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9609982 0.2434366 0.1962384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8905 LenP2D= 29690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -747.248563388853 -747.337395901297 -0.088832512444 -747.450514895506 -0.113118994209 -747.464505419924 -0.013990524418 -747.490502659254 -0.025997239330 -747.491308788353 -0.000806129099 -747.491328408829 -0.000019620476 -747.491348379766 -0.000019970936 -747.491426599461 -0.000078219695 -747.491425505193 0.000001094267 -747.491426998365 -0.000001493172 -747.491427023715 -0.000000025350 -747.491427051915 -0.000000028200 -747.491427052902 -0.000000000988 -747.491427052982 -0.000000000079 -747.491427052987 -0.000000000005 -747.491427053 16 7.435681421552e+02 -4.246872524397e+03 1.500214049489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 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= 9.83D-15 1.01D-09 XBig12= 1.33D+03 2.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.83D-15 1.01D-09 XBig12= 1.42D+02 1.39D+00. 96 vectors produced by pass 2 Test12= 9.83D-15 1.01D-09 XBig12= 1.57D+00 1.14D-01. 96 vectors produced by pass 3 Test12= 9.83D-15 1.01D-09 XBig12= 6.57D-04 1.82D-03. 74 vectors produced by pass 4 Test12= 9.83D-15 1.01D-09 XBig12= 9.02D-08 2.04D-05. 14 vectors produced by pass 5 Test12= 9.83D-15 1.01D-09 XBig12= 1.09D-11 2.01D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.01D-09 XBig12= 3.50D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.930 -2.809 219.119 -4.740 -2.204 80.974 784.622 -8.971 530.713 -16.326 -8.568 127.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2460.500S 2017-09-18T22:40:36.000+02:00 -14.00855 -9.95274 -9.92058 -9.91741 -9.91625 -9.91582 -9.91396 -9.91131 -9.90622 -9.90559 -9.90506 -9.90481 -9.90460 -9.90243 -9.90201 -9.90152 -9.90144 -9.89703 -9.89078 -0.84493 -0.79959 -0.77544 -0.74653 -0.72610 -0.69501 -0.68943 -0.66165 -0.65312 -0.63716 -0.57267 -0.56726 -0.56255 -0.53934 -0.53240 -0.49093 -0.48176 -0.46992 -0.45523 -0.44389 -0.43406 -0.41561 -0.41193 -0.39699 -0.38373 -0.38113 -0.36996 -0.36373 -0.35660 -0.35295 -0.34916 -0.33974 -0.33011 -0.31153 -0.30905 -0.30381 -0.29248 -0.28266 -0.27832 -0.26658 -0.24221 -0.23349 -0.20330 -0.19347 -0.16434 -0.07517 -0.05917 -0.04407 -0.01232 -0.00390 0.03124 0.05696 0.06829 0.08944 0.09720 0.10970 0.11614 0.12030 0.12297 0.13028 0.13206 0.14002 0.14276 0.15198 0.16236 0.16822 0.18423 0.19348 0.19997 0.20436 0.21287 0.21698 0.22512 0.23252 0.23898 0.24098 0.24564 0.26199 0.26343 0.27321 0.27815 0.28148 0.28857 0.30034 0.30650 0.31467 0.31931 0.33247 0.33625 0.34059 0.34705 0.34915 0.35559 0.35704 0.35862 0.36748 0.37392 0.37459 0.37788 0.38317 0.38809 0.39021 0.39559 0.39959 0.40254 0.40814 0.41127 0.41533 0.42184 0.42521 0.43112 0.44456 0.45506 0.46008 0.46980 0.47980 0.48521 0.49201 0.49846 0.50762 0.52323 0.53252 0.55788 0.56090 0.57213 0.58639 0.59120 0.60259 0.62169 0.62325 0.63308 0.63590 0.65284 0.65885 0.67291 0.68480 0.69430 0.71956 0.73017 0.76574 0.78914 0.80161 0.82901 0.83210 0.85421 0.86594 0.91522 0.92471 0.93789 0.95338 0.95918 0.97283 0.97873 0.98951 0.99876 1.00968 1.01769 1.03237 1.04437 1.09046 1.12572 1.13532 1.14813 1.16691 1.17498 1.19928 1.21659 1.23653 1.24763 1.26443 1.27320 1.30364 1.35586 1.40597 1.43223 1.47577 1.47880 1.50953 22.24733 22.44306 22.49404 22.52758 22.57324 22.59048 22.59778 22.61933 22.65571 22.68083 22.68683 22.69846 22.75565 22.76952 22.77336 22.78678 22.79199 22.81780 31.49858 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.696833 0.235707 0.233283 0.069022 0.155631 0.467490 0.425987 -0.432743 -0.444178 -0.514675 0.297025 -0.517166 -0.351342 -0.492503 -0.440994 -0.444144 -0.232252 -0.260954 -0.251121 0.222987 0.279326 0.235537 0.233565 0.221456 0.241529 0.240092 0.210172 0.223805 0.226334 0.228530 0.329242 0.302181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C C C C C C C C C C -0.065409 0.235707 0.233283 0.069022 0.155631 0.467490 0.425987 -0.209756 -0.164851 -0.279138 0.297025 -0.283601 -0.129886 -0.250974 -0.200902 -0.233972 -0.008447 -0.034619 -0.022591 0.00000 1.30985934e-01 5.90638402e-01 3.94806121e-01 3.79930302e+02 -2.80938335e+00 2.19119121e+02 -4.74040415e+00 -2.20420129e+00 8.09736738e+01 -7.4183 -4.2082 -0.0005 -0.0004 0.0003 4.3361 54.5801 72.9316 118.7153 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 54.5748 72.9174 118.7116 169.9274 181.8726 215.0429 244.8410 267.6706 311.8202 328.8166 394.1331 412.5810 425.9232 461.5501 474.1272 483.1519 495.5499 509.3663 522.3203 531.0110 557.7304 560.8739 566.8746 611.6094 633.7719 674.9765 692.5896 746.6523 753.8616 762.3305 768.0191 801.9887 819.1674 840.2832 845.3577 856.0983 866.8913 873.5905 891.4510 956.0323 960.0378 977.1959 988.0839 994.5726 1008.8357 1011.3093 1036.7516 1060.0810 1115.8512 1120.4861 1160.3166 1175.5427 1184.2764 1185.1663 1232.0493 1237.8884 1249.5510 1269.0771 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