Gaussian 09 GINC-KIMIK2023 CBGUSER 000138473 EM64L-G09RevD.01 12-Jul-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 206.1778999999999 0 1 AuxInfo=1/0/N:14,16,15,17,12,13,10,8,11,9,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s2s6;s3s7;s2s4;s3s5;s4s6;s5s7;s4;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6785.inp" -scrdir="/scratch/" chk=000138473.chk nprocshared=4 mem=7GB #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 000138473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 18 8 10 9 11 10 12 14 11 13 15 8 12 16 9 13 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4083 1.4106 1.0162 1.3962 1.396 1.3949 1.3951 1.3948 1.395 1.4916 1.3948 1.3949 1.4915 1.3949 1.3948 1.4914 1.3949 1.3947 1.4914 1.0878 1.0878 1.0873 1.0872 1.0875 1.0875 1.0945 1.0953 1.0953 1.0953 1.0944 1.0954 1.0953 1.0954 1.0945 1.0952 1.0955 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 8 1 1 9 10 10 12 11 11 13 8 8 12 9 9 13 2 2 6 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 4 4 4 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 18 18 8 10 10 9 11 11 12 14 14 13 15 15 12 16 16 13 17 17 6 19 19 7 20 20 4 21 21 5 22 22 6 23 23 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 132.6278 113.7298 113.6424 120.0973 120.0716 119.831 120.017 119.9869 119.996 120.0034 119.997 119.9996 120.0053 119.9932 120.0014 119.9997 119.9661 120.0342 119.9954 119.966 120.0385 120.0847 119.9335 119.9818 120.0028 119.9868 120.0101 120.081 120.8706 119.0368 119.9914 120.928 119.0693 120.0001 120.0219 119.9779 120.009 120.021 119.9695 110.0502 111.3076 111.0244 108.6002 108.7792 106.9776 111.3038 110.0596 111.0218 108.6011 106.9787 108.7739 111.1368 111.1829 110.0609 106.9718 108.7122 108.6745 111.1785 111.1379 110.062 106.9734 108.6811 108.7062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 18 18 2 2 18 18 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 12 12 14 14 10 10 14 14 10 10 10 12 12 12 13 13 15 15 11 11 15 15 11 11 11 13 13 13 12 12 16 16 8 8 16 16 8 8 8 12 12 12 13 13 17 17 9 9 17 17 9 9 9 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 2 3 3 3 3 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 8 8 8 8 12 12 12 12 16 16 16 16 16 16 9 9 9 9 13 13 13 13 17 17 17 17 17 17 8 10 8 10 9 11 9 11 6 19 6 19 4 21 4 21 7 20 7 20 5 22 5 22 2 21 2 21 6 23 6 23 25 26 27 25 26 27 3 22 3 22 7 24 7 24 28 29 30 28 29 30 2 19 2 19 4 23 4 23 31 32 33 31 32 33 3 20 3 20 5 24 5 24 34 35 36 34 35 36 150.052 -29.8648 -29.9626 150.1206 149.9582 -29.9656 -30.0271 150.049 -179.9025 0.1197 0.0145 -179.9633 179.9047 -1.3444 -0.0123 178.7385 -179.8952 -0.1025 0.0286 179.8213 179.9017 -1.3366 -0.0221 178.7396 0.0066 -178.7671 -179.9642 1.2621 -0.0029 -179.9852 179.9679 -0.0144 86.2021 -153.3468 -34.2893 -93.7687 26.6824 145.7399 0.0123 -178.7724 -179.96 1.2554 -0.0089 -179.7593 179.9633 0.2129 -153.296 86.2479 -34.2413 26.7317 -93.7243 145.7865 -0.0109 179.9669 179.9762 -0.046 0.0051 179.9874 -179.982 0.0003 -31.1539 -150.1962 89.3336 148.8333 29.7909 -90.6793 -0.0253 -179.8179 179.9815 0.1889 0.0154 179.766 -179.9914 -0.2408 150.1191 31.0769 -89.4045 -29.8741 -148.9163 90.6023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8799 LenP2D= 28367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.55D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00778 0.00878 0.00878 0.00879 0.01164 0.01567 0.01570 0.01619 0.01632 0.01661 0.01683 0.01974 0.02048 0.02130 0.02148 0.02154 0.02154 0.02155 0.02156 0.02157 0.02158 0.02158 0.02164 0.02329 0.02698 0.06911 0.07179 0.07180 0.07183 0.07284 0.07286 0.07287 0.07290 0.15391 0.15955 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16013 0.16083 0.16314 0.21868 0.23403 0.23460 0.23469 0.23496 0.23686 0.23955 0.24916 0.24961 0.24992 0.25000 0.25030 0.31767 0.33281 0.33297 0.33299 0.34114 0.34193 0.34199 0.34203 0.34205 0.34210 0.34213 0.34217 0.34291 0.34296 0.34307 0.34486 0.34723 0.35042 0.35067 0.35104 0.35133 0.35140 0.35835 0.42119 0.42462 0.42519 0.42547 0.44091 0.44828 0.45413 0.46207 0.46401 0.46418 0.46478 0.46488 0.46491 0.49095 0.50579 RFO step: Lambda=-8.66582325D-07. 1 2 3 0.00170666 0.00000237 0.00000000 0.00000259 0.00000172 0.00000172 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.67317 2.67326 1.92940 2.68961 2.68536 2.68956 2.68535 2.67328 2.67778 2.87316 2.67328 2.67766 2.87307 2.66846 2.67970 2.87206 2.66831 2.67989 2.87218 2.07602 2.07617 2.06731 2.06732 2.07338 2.07343 2.09330 2.08645 2.08736 2.08646 2.09333 2.08732 2.08713 2.08667 2.09325 2.08673 2.08720 2.09315 2.26626 2.00847 2.00845 2.05680 2.14888 2.07635 2.05686 2.14860 2.07624 2.08573 2.09414 2.10329 2.08572 2.09415 2.10331 2.07465 2.10256 2.10590 2.07465 2.10271 2.10554 2.11514 2.08107 2.08695 2.11531 2.08109 2.08676 2.10327 2.09433 2.08490 2.10336 2.09408 2.08476 2.11092 2.08610 2.08614 2.11095 2.08597 2.08624 1.93820 1.94553 1.94608 1.87305 1.87098 1.88656 1.94523 1.93794 1.94667 1.87283 1.88676 1.87097 1.94826 1.94434 1.93743 1.88574 1.87276 1.87185 1.94347 1.94876 1.93759 1.88664 1.87152 1.87241 2.78084 -0.41293 -0.35778 2.73164 2.79293 -0.40775 -0.35164 2.73087 3.09069 -0.05952 -0.00096 3.13201 -3.10683 -0.00526 -0.01797 3.08360 3.09192 -0.05708 0.00689 3.14108 -3.09875 -0.00484 -0.01687 3.07704 0.01773 -3.08406 -3.11726 0.06414 0.00149 3.13639 3.13644 -0.01184 1.50362 -2.69194 -0.58175 -1.63130 0.45632 2.56651 0.01598 -3.07819 -3.12613 0.06289 -0.00499 3.12786 3.13712 -0.01322 -2.68766 1.50855 -0.57702 0.45342 -1.63356 2.56405 0.01967 -3.11327 -3.10911 0.04113 -0.01997 3.12832 3.10879 -0.02611 -0.52634 -2.63617 1.56222 2.62829 0.51847 -1.56633 0.00384 -3.13033 3.12018 -0.01398 -0.00484 -3.13769 -3.12114 0.02920 2.64435 0.53363 -1.55493 -0.52295 -2.63366 1.56096 -0.00011 -0.00010 0.00015 0.00002 -0.00004 0.00001 -0.00005 0.00016 -0.00002 0.00004 0.00016 -0.00001 0.00004 -0.00003 0.00016 0.00007 -0.00002 0.00015 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00012 -0.00017 0.00006 0.00010 -0.00016 0.00006 -0.00006 0.00001 0.00005 -0.00005 0.00001 0.00005 0.00005 0.00001 -0.00006 0.00005 -0.00002 -0.00003 -0.00006 0.00003 0.00002 -0.00006 0.00004 0.00002 0.00002 0.00005 -0.00007 0.00001 0.00007 -0.00008 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 0.00002 -0.00002 0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00004 0.00002 -0.00001 -0.00022 -0.00018 0.00029 0.00011 -0.00025 0.00010 -0.00027 0.00023 -0.00008 0.00011 0.00023 -0.00007 0.00010 -0.00009 0.00022 0.00006 -0.00008 0.00022 0.00009 -0.00012 -0.00013 -0.00006 -0.00007 -0.00015 -0.00015 -0.00017 -0.00010 -0.00009 -0.00010 -0.00018 -0.00009 -0.00012 -0.00009 -0.00017 -0.00012 -0.00012 -0.00016 0.00104 -0.00051 -0.00053 0.00060 -0.00065 0.00011 0.00058 -0.00063 0.00012 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00005 0.00003 -0.00007 0.00003 -0.00002 0.00000 -0.00009 0.00007 0.00003 -0.00007 0.00009 -0.00001 0.00001 0.00047 -0.00049 -0.00001 0.00051 -0.00049 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00008 0.00017 0.00020 0.00014 0.00021 -0.00066 0.00017 -0.00009 0.00021 0.00014 -0.00067 0.00023 0.00015 0.00005 0.00003 -0.00063 0.00020 0.00018 0.00014 0.00009 0.00008 -0.00063 0.00014 0.00017 -0.00054 0.00074 -0.00055 0.00073 -0.00026 0.00101 -0.00025 0.00102 0.00120 0.00190 -0.00001 0.00069 -0.00093 -0.00079 0.00037 0.00051 0.00112 0.00165 -0.00007 0.00045 -0.00115 -0.00066 0.00013 0.00062 -0.00052 -0.00068 -0.00026 -0.00043 0.00031 0.00037 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-0.00068 -0.00079 0.00013 0.00013 0.00019 0.00018 0.00054 0.00096 -0.00001 0.00049 0.00091 -0.00007 -0.00035 -0.00058 -0.00041 -0.00064 0.00018 0.00088 0.00024 0.00093 0.00111 0.00065 0.00010 0.00106 0.00060 0.00004 -0.00081 -0.00221 -0.00068 -0.00207 0.00057 0.00058 0.00045 0.00045 0.00208 0.00323 0.00285 0.00221 0.00336 0.00298 -0.00060 -0.00124 0.00026 -0.00038 0.00029 -0.00041 -0.00058 -0.00127 -0.00369 -0.00270 -0.00321 -0.00281 -0.00182 -0.00232 2.67284 2.67295 1.92985 2.68971 2.68520 2.68962 2.68518 2.67374 2.67765 2.87326 2.67375 2.67755 2.87318 2.66830 2.68013 2.87225 2.66819 2.68031 2.87231 2.07598 2.07613 2.06731 2.06730 2.07332 2.07337 2.09314 2.08653 2.08742 2.08655 2.09317 2.08738 2.08715 2.08674 2.09310 2.08680 2.08727 2.09298 2.26720 2.00806 2.00792 2.05719 2.14838 2.07651 2.05716 2.14818 2.07643 2.08553 2.09414 2.10350 2.08557 2.09412 2.10350 2.07491 2.10263 2.10557 2.07492 2.10262 2.10539 2.11488 2.08122 2.08706 2.11505 2.08128 2.08684 2.10338 2.09498 2.08414 2.10343 2.09481 2.08398 2.11086 2.08638 2.08593 2.11085 2.08621 2.08609 1.93828 1.94555 1.94613 1.87333 1.87135 1.88576 1.94529 1.93803 1.94669 1.87312 1.88592 1.87135 1.94827 1.94406 1.93787 1.88499 1.87313 1.87207 1.94348 1.94872 1.93780 1.88588 1.87179 1.87272 2.78066 -0.41205 -0.35798 2.73249 2.79341 -0.40607 -0.35113 2.73258 3.09201 -0.05682 -0.00062 3.13374 -3.10751 -0.00586 -0.01758 3.08407 3.09349 -0.05487 0.00733 -3.14103 -3.09993 -0.00582 -0.01682 3.07728 0.01710 -3.08479 -3.11794 0.06335 0.00162 3.13652 3.13663 -0.01166 1.50416 -2.69098 -0.58177 -1.63082 0.45723 2.56644 0.01562 -3.07877 -3.12653 0.06226 -0.00481 3.12874 3.13735 -0.01229 -2.68655 1.50920 -0.57693 0.45447 -1.63296 2.56410 0.01886 -3.11548 -3.10979 0.03906 -0.01939 3.12890 3.10923 -0.02566 -0.52427 -2.63293 1.56507 2.63050 0.52183 -1.56335 0.00324 -3.13157 3.12044 -0.01436 -0.00455 -3.13809 -3.12171 0.02793 2.64065 0.53093 -1.55814 -0.52576 -2.63548 1.55864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000045 0.007199 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.587047e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 18 8 10 9 11 10 12 14 11 13 15 8 12 16 9 13 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4146 1.4146 1.021 1.4233 1.421 1.4233 1.421 1.4146 1.417 1.5204 1.4146 1.417 1.5204 1.4121 1.418 1.5198 1.412 1.4181 1.5199 1.0986 1.0987 1.094 1.094 1.0972 1.0972 1.1077 1.1041 1.1046 1.1041 1.1077 1.1046 1.1045 1.1042 1.1077 1.1042 1.1045 1.1076 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 8 1 1 9 10 10 12 11 11 13 8 8 12 9 9 13 2 2 6 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 4 4 4 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 18 18 8 10 10 9 11 11 12 14 14 13 15 15 12 16 16 13 17 17 6 19 19 7 20 20 4 21 21 5 22 22 6 23 23 7 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 129.8473 115.0771 115.0755 117.8458 123.122 118.9662 117.8495 123.1057 118.9601 119.5034 119.9856 120.5099 119.5031 119.9858 120.511 118.8689 120.4681 120.6589 118.8688 120.4765 120.6387 121.1885 119.2363 119.5733 121.1985 119.2376 119.5625 120.5082 119.9965 119.456 120.5139 119.9821 119.4481 120.9471 119.5246 119.5272 120.9484 119.5172 119.5325 111.0506 111.4708 111.502 107.3181 107.1995 108.0919 111.4537 111.0359 111.5358 107.3052 108.1031 107.1985 111.6273 111.4027 111.0066 108.0449 107.301 107.2491 111.3528 111.656 111.0156 108.0962 107.23 107.2813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 3 3 18 18 2 2 18 18 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 12 12 14 14 10 10 14 14 10 10 10 12 12 12 13 13 15 15 11 11 15 15 11 11 11 13 13 13 12 12 16 16 8 8 16 16 8 8 8 12 12 12 13 13 17 17 9 9 17 17 9 9 9 13 13 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 2 3 3 3 3 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 15 15 8 8 8 8 12 12 12 12 16 16 16 16 16 16 9 9 9 9 13 13 13 13 17 17 17 17 17 8 10 8 10 9 11 9 11 6 19 6 19 4 21 4 21 7 20 7 20 5 22 5 22 2 21 2 21 6 23 6 23 25 26 27 25 26 27 3 22 3 22 7 24 7 24 28 29 30 28 29 30 2 19 2 19 4 23 4 23 31 32 33 31 32 33 3 20 3 20 5 24 5 24 34 35 36 34 35 159.3302 -23.659 -20.4995 156.5113 160.0231 -23.3624 -20.1472 156.4673 177.0837 -3.4103 -0.055 179.451 -178.0085 -0.3016 -1.0295 176.6774 177.1541 -3.2702 0.395 -180.0293 -177.5455 -0.2774 -0.9666 176.3014 1.0158 -176.7034 -178.606 3.6748 0.0851 179.7019 179.7049 -0.6782 86.1511 -154.2366 -33.332 -93.4669 26.1454 147.05 0.9154 -176.3672 -179.1138 3.6036 -0.2859 179.2133 179.7435 -0.7573 -153.9916 86.4335 -33.0611 25.9788 -93.596 146.9094 1.1271 -178.3772 -178.1388 2.3569 -1.1439 179.2393 178.1205 -1.4963 -30.1571 -151.0411 89.5084 150.5902 29.7062 -89.7443 0.2198 -179.3545 178.7731 -0.8013 -0.2771 -179.7762 -178.828 1.6729 151.5098 30.5749 -89.0908 -29.9627 -150.8976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15901 0.83124 0.80813 0.75844 0.95146 0.97441 1.22183 0.12728 0.20177 0.51817 1.17436 0.81403 0.76878 0.26252 0.84477 0.91553 0.83274 -0.07347 -0.10011 0.05781 1.17436 0.81402 0.76881 0.26227 0.84393 0.91518 0.83377 -0.07443 -0.09501 0.05246 1.17438 0.81395 0.76101 0.34165 0.92918 0.87899 0.79089 -0.26727 -0.05653 0.10509 1.17438 0.81395 0.76098 0.34184 0.92889 0.87850 0.79175 -0.26594 -0.05855 0.10571 1.17437 0.81399 0.76199 0.32878 0.91297 0.89357 0.79341 -0.19136 -0.12681 0.10390 1.17437 0.81399 0.76190 0.32895 0.91338 0.89436 0.79220 -0.19968 -0.13906 0.12512 1.17426 0.81400 0.74182 0.56228 0.91981 0.90800 0.83939 0.17796 0.26770 0.26094 1.17425 0.81400 0.74162 0.56283 0.92034 0.91005 0.83758 0.18137 0.27731 0.24712 1.17426 0.81398 0.74482 0.54758 0.93243 0.90069 0.83307 0.18669 0.20607 0.25918 1.17426 0.81397 0.74492 0.54723 0.93247 0.90061 0.83351 0.18650 0.20708 0.25754 1.17429 0.81397 0.74484 0.55787 0.92634 0.89519 0.83406 0.25762 0.18387 0.25934 1.17429 0.81397 0.74491 0.55767 0.92720 0.89489 0.83354 0.26287 0.19278 0.24503 1.17415 0.81428 0.72560 0.71713 0.93756 0.89880 0.91973 0.24725 0.17403 0.21819 1.17415 0.81428 0.72558 0.71729 0.93768 0.89870 0.91984 0.24711 0.17409 0.21785 1.17415 0.81429 0.72564 0.71662 0.90800 0.92671 0.92141 0.18993 0.22665 0.22023 1.17415 0.81429 0.72556 0.71727 0.90659 0.92255 0.92695 0.19015 0.22064 0.22453 0.50336 0.20898 0.51981 0.23673 0.51976 0.23593 0.51849 0.21037 0.51843 0.20985 0.52099 0.23481 0.52099 0.23426 0.51239 0.25260 0.51464 0.26238 0.51417 0.25974 0.51461 0.26243 0.51247 0.25249 0.51414 0.25965 0.51453 0.26232 0.51427 0.26098 0.51234 0.25234 0.51427 0.26115 0.51448 0.26424 0.51231 0.25134 -0.0150 -0.4800 -0.0877 0.4882 -93.1886 -92.0869 -104.5255 -0.1906 2.3557 0.0557 3.4117 4.5134 -7.9251 -0.1906 2.3557 0.0557 -0.1242 -20.8933 -0.8902 0.6302 1.8230 -0.6398 -0.4613 0.7021 0.0683 -15.2904 -5650.5745 -1277.7887 -525.6749 -1.2275 10.3308 1.8178 0.6268 -6.6875 -2.3729 -1183.5167 -1112.7633 -302.6664 5.5906 -3.9577 -3.5429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:14,16,15,17,12,13,10,8,11,9,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s2s6;s3s7;s2s4;s3s5;s4s6;s5s7;s4;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414583 0.000000 1.414627 2.562539 0.000000 3.775681 2.462027 4.537209 0.000000 3.775527 4.537050 2.462093 5.752775 0.000000 3.737314 2.470081 5.006483 2.466863 6.870770 0.000000 3.737388 5.007484 2.470106 6.874537 2.466914 7.447301 0.000000 2.430561 1.423283 3.773067 2.828685 5.842137 1.412088 6.163647 0.000000 2.430619 3.774591 1.423252 5.847014 2.828644 6.164663 1.412009 4.846669 0.000000 2.493427 1.421030 3.134085 1.414639 4.494736 2.842956 5.464183 2.450317 4.438888 0.000000 2.493268 3.132925 1.421024 4.491424 1.414639 5.460219 2.842974 4.434316 2.450208 3.188373 0.000000 4.246799 2.833988 5.300380 1.417022 6.816694 1.418035 7.739989 2.436874 6.572813 2.446132 5.466833 0.000000 4.246693 5.301272 2.834054 6.820553 1.416958 7.738090 1.418139 6.569396 2.436893 5.472375 2.446073 7.831623 0.000000 5.035610 3.852673 5.531701 1.520411 6.251923 3.859594 7.671303 4.349011 6.823439 2.542194 5.197133 2.550918 7.409371 0.000000 5.035326 5.531603 3.852742 6.252345 1.520363 7.665943 3.859620 6.816716 4.348989 5.202085 2.542155 7.403917 2.550835 6.452712 0.000000 4.973259 3.861588 6.313879 3.859888 8.270581 1.519827 8.705442 2.545642 7.375019 4.362406 6.859089 2.553165 9.087899 5.102609 9.086044 0.000000 4.974408 6.312537 3.861832 8.264037 3.859943 8.706217 1.519892 7.377655 2.545738 6.852437 4.362748 9.085041 2.553055 9.076267 5.102420 9.889334 0.000000 1.020996 2.065856 2.065877 4.505089 4.504183 3.957848 3.957425 2.563111 2.562212 3.342855 3.342639 4.737021 4.735742 5.856801 5.855212 4.965651 4.970924 0.000000 2.637626 2.181735 4.004352 3.927154 6.223746 2.175342 6.215922 1.098580 4.858928 3.443890 4.867644 3.433793 6.786902 5.447393 7.314096 2.748266 7.300845 2.354629 0.000000 2.637686 4.007258 2.181788 6.232643 3.927273 6.219272 2.175220 4.860893 1.098661 4.874734 3.443906 6.794591 3.433947 7.326372 5.447599 7.293737 2.747902 2.352358 4.692524 0.000000 2.751177 2.184149 2.888011 2.172564 3.786893 3.935901 4.939151 3.444536 4.123428 1.093973 2.661632 3.434949 4.786907 2.737782 4.414936 5.454775 6.340244 3.708079 4.351279 4.721190 0.000000 2.750635 2.885484 2.183994 3.779409 2.172484 4.932607 3.935828 4.116512 3.444219 2.659348 1.093979 4.776902 3.434717 4.404273 2.737585 6.350328 5.455719 3.707439 4.711643 4.350975 2.224825 0.000000 5.343867 3.931163 6.382300 2.178096 7.795639 2.179033 8.814459 3.431318 7.662993 3.438591 6.476821 1.097183 8.859381 2.752650 8.274357 2.756579 10.167215 5.813466 4.340461 7.883073 4.338196 5.719997 0.000000 5.343667 6.383747 3.931252 7.802068 2.177981 8.812460 2.179208 7.658923 3.431413 6.484771 3.438488 8.860589 1.097211 8.283817 2.752466 10.170012 2.756443 5.811415 7.873351 4.340727 5.733738 4.337785 9.869682 0.000000 5.456898 4.328958 5.813394 2.179132 6.192942 4.378970 7.902853 4.850246 7.163218 3.048324 5.238432 3.109545 7.466988 1.107727 6.161517 5.583648 9.365194 6.340854 5.923839 7.782490 3.143098 4.305489 3.231916 8.280202 0.000000 5.884573 4.618365 6.507625 2.181646 7.343995 4.099465 8.679465 4.866266 7.774691 3.427794 6.267297 2.698987 8.475925 1.104102 7.549348 5.109239 10.054435 6.620854 5.946942 8.195755 3.744511 5.487736 2.479504 9.358325 1.781641 0.000000 5.095776 4.113883 5.391615 2.182402 5.927501 4.605405 7.308778 4.868066 6.574423 2.717033 5.016547 3.412712 7.012286 1.104583 6.110776 5.931713 8.659976 5.956942 5.947718 7.111489 2.506183 4.360427 3.728211 7.828202 1.780669 1.787904 0.000000 5.881724 6.504900 4.616686 7.342967 2.181396 8.670165 4.098718 7.763894 4.864137 6.270947 3.426919 8.467552 2.698029 7.549184 1.104109 10.060783 5.113947 6.616091 8.178197 5.944094 5.498237 3.743232 9.345636 2.477636 7.225406 8.644102 7.198589 0.000000 5.462625 5.821386 4.332850 6.203900 2.178915 7.908443 4.379632 7.166613 4.854329 5.251832 3.050141 7.473321 3.110202 6.172610 1.107742 9.382430 5.571566 6.345495 7.780780 5.930347 4.323426 3.145885 8.283818 3.233594 5.895103 7.237373 5.678954 1.781512 0.000000 5.092490 5.386689 4.112238 5.919725 2.182768 7.296115 4.605369 6.561276 4.866208 5.015719 2.716373 6.997623 3.412445 6.100756 1.104564 8.668712 5.937884 5.952426 7.092638 5.944914 4.365632 2.504585 7.807541 3.727169 5.658699 7.187023 5.920339 1.788022 1.780656 0.000000 5.013125 4.117972 6.353322 4.618804 8.360242 2.183362 8.662184 2.712836 7.330575 4.886752 6.971117 3.427324 9.106327 5.952906 9.231374 1.104464 9.791075 4.854082 2.501273 7.192473 5.965773 6.530370 3.749690 10.182957 6.347218 6.074967 6.768225 10.140609 9.649101 8.798711 0.000000 5.831445 4.619664 7.107407 4.112897 8.885308 2.180369 9.544421 3.419223 8.256841 4.883138 7.489606 2.714227 9.811117 5.130051 9.558424 1.104219 10.791759 5.930902 3.740947 8.260306 5.960121 6.852602 2.506486 10.874674 5.488029 4.985265 6.078184 10.546932 9.819031 9.043543 1.787370 0.000000 5.396711 4.352079 6.782115 4.351796 8.875528 2.178044 9.104588 3.075928 7.732232 4.853802 7.463073 3.084745 9.601315 5.539544 9.777094 1.107703 10.200668 5.280147 3.187985 7.526589 5.913769 7.046608 3.194605 10.694704 6.179121 5.422290 6.273919 10.766222 10.019836 9.448786 1.781717 1.780926 0.000000 5.821824 7.146939 4.618832 9.052562 4.110772 9.554641 2.179826 8.227608 3.420262 7.643364 4.879035 9.909167 2.714128 9.808972 5.129626 10.747176 1.104250 5.865766 8.147464 3.746301 7.085098 5.946658 10.987775 2.506660 10.002306 10.825183 9.390818 4.902594 5.657683 5.991773 10.611283 11.617194 11.122791 0.000000 5.003019 6.399592 4.118326 8.542145 4.618413 8.676590 2.183801 7.300512 2.715224 7.138981 4.884129 9.216643 3.428554 9.496474 5.954115 9.738836 1.104496 4.774482 7.065936 2.509788 6.777028 5.953689 10.309855 3.750940 9.841905 10.436456 9.160806 6.006716 6.500381 6.690219 9.549815 10.695250 9.999471 1.788003 0.000000 5.421089 6.689475 4.353512 8.492265 4.353945 9.082720 2.178173 7.803334 3.073137 7.107799 4.861637 9.377019 3.082501 9.209923 5.537286 10.300113 1.107648 5.445612 7.798613 3.174101 6.515612 5.943093 10.438156 3.191658 9.574971 10.149328 8.682010 5.590937 5.806279 6.463139 10.292943 11.213590 10.526108 1.780687 1.781473 0.000000 0.8764466 0.2211682 0.1873563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 204 204 204 204 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8752 LenP2D= 28089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -674.554721711987 -674.686246818850 -0.131525106863 -674.888085813831 -0.201838994981 -674.566118735993 0.321967077838 -674.897021586231 -0.330902850238 -674.934327867405 -0.037306281174 -674.934552060310 -0.000224192906 -674.934570049306 -0.000017988996 -674.934571281268 -0.000001231962 -674.934570967960 0.000000313308 -674.934571811523 -0.000000843563 -674.934571937229 -0.000000125706 -674.934571976257 -0.000000039028 -674.934571978269 -0.000000002012 -674.934571978371 -0.000000000101 -674.934571978393 -0.000000000023 -674.934571978 16 6.724131258312e+02 -3.783030840523e+03 1.327815698168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.91235246e-03 -1.88847536e-01 -3.44920092e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001092327 -0.023616640 0.000100295 -0.025188017 0.005248480 0.002669487 0.027898333 0.005067881 -0.004009924 0.000300921 0.005622301 -0.005131932 -0.000086522 0.006602250 0.003912091 0.004973305 -0.005146595 0.004322663 -0.005849317 -0.007586700 -0.000257378 0.000928232 -0.009616479 0.002345664 -0.001677905 -0.009562500 -0.002738670 -0.002369348 0.010525370 -0.004679277 0.001954297 0.010856904 0.005039034 0.006071547 0.002809255 0.000346370 -0.006108534 0.003052321 -0.000720000 0.001469374 0.005014667 -0.006770952 -0.001442196 0.004830067 0.007068199 0.005144216 -0.002641775 0.006127725 -0.006191209 -0.005871910 -0.000379199 0.000027075 -0.006168088 0.000043692 -0.001128176 -0.005098678 0.004110823 0.000993929 -0.005469480 -0.003315281 -0.005394777 0.000811325 -0.001577462 0.005373626 0.000647079 0.001864598 0.005620146 0.002454057 -0.000053684 -0.005738275 0.002048826 0.000820347 -0.000817535 0.008365029 0.002476120 0.005782664 0.002433564 -0.000454659 -0.004786753 0.003299323 -0.003439426 -0.005814202 0.002443880 0.000467902 0.000830329 0.008378890 -0.002572727 0.004749055 0.003331609 0.003431287 -0.000560775 -0.005657425 0.003539086 0.005698846 0.002634515 0.000155153 0.005878928 -0.005963953 -0.002866539 -0.005921891 0.002342753 0.000560833 0.000327817 -0.006097168 -0.002599358 -0.003854882 -0.000322955 -0.007834900 0.027898333 0.006169393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -674.947166848659 -674.947282558937 -0.000115710278 -674.947279865051 0.000002693886 -674.947283304064 -0.000003439013 -674.947335226241 -0.000051922177 -674.947335383899 -0.000000157658 -674.947335327081 0.000000056817 -674.947335446638 -0.000000119556 -674.947335450293 -0.000000003655 -674.947335450402 -0.000000000109 -674.947335450432 -0.000000000030 -674.947335450417 0.000000000015 -674.947335450 12 6.713200986143e+02 -3.750414873644e+03 1.312103884957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.019212 -9.942297 -9.942280 -9.907856 -9.907854 -9.907012 -9.906978 -9.891042 -9.891031 -9.887829 -9.887763 -9.887094 -9.887067 -9.885447 -9.885393 -9.884409 -9.884357 -0.862613 -0.774044 -0.759468 -0.701524 -0.700609 -0.692189 -0.655011 -0.617930 -0.617419 -0.609972 -0.606888 -0.555305 -0.532271 -0.505473 -0.502035 -0.458021 -0.451511 -0.438629 -0.422011 -0.409799 -0.400637 -0.372925 -0.370322 -0.365010 -0.362456 -0.360660 -0.360227 -0.355250 -0.350326 -0.343966 -0.343524 -0.336674 -0.322087 -0.320520 -0.307430 -0.297930 -0.297432 -0.290144 -0.287997 -0.257369 -0.212998 -0.204880 -0.203599 -0.158181 -0.033035 -0.026304 -0.024988 0.001386 0.063918 0.091958 0.094218 0.100405 0.101207 0.102161 0.109417 0.112223 0.113640 0.140316 0.148028 0.149802 0.154422 0.160227 0.162470 0.166682 0.168892 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22.557736 22.563850 22.570007 22.573508 22.636627 22.638213 22.645252 22.646899 22.696107 22.697755 22.709206 22.722772 22.807137 22.809008 31.552156 22.045457 15.956924 15.956926 15.956416 15.956467 15.956236 15.956252 15.953811 15.953814 15.953595 15.953589 15.956090 15.956100 15.956040 15.956033 15.954185 15.954191 1.851671 1.499036 1.524169 1.490231 1.500577 1.599337 1.557944 1.421372 1.431472 1.515305 1.525699 1.559399 1.435528 1.490092 1.512841 1.349479 1.276505 1.138969 1.286982 1.346616 1.319549 0.936930 0.915025 1.315206 1.240316 0.956562 0.993922 1.249970 1.249373 1.074655 1.080099 1.176441 1.238593 1.227125 1.391209 1.088521 1.392469 1.450395 1.455361 1.213936 1.189096 1.180525 1.189347 1.490070 1.406299 1.392447 1.396095 1.597756 1.244651 1.150917 1.178221 1.017736 1.305082 1.172384 1.514681 1.204554 1.197722 1.133228 0.993039 1.303049 1.253662 1.224432 1.110471 1.142835 1.151151 0.998534 0.980097 1.063164 1.232351 1.045453 1.126255 1.022114 1.535575 1.418082 0.865878 1.249179 1.660576 1.324469 1.468184 1.467681 1.261042 1.288608 1.385106 1.321657 1.290090 1.269408 1.367699 1.491983 1.454690 1.509392 1.539057 1.506178 1.452385 1.576611 1.829080 1.873527 1.653031 1.569381 2.197456 1.843632 1.849876 1.762648 1.813554 1.847765 1.853470 2.181821 1.686250 2.227247 2.309366 2.041872 2.004617 2.093806 1.810194 2.295139 2.043361 1.664028 2.100351 1.653447 1.764338 1.889897 1.952404 1.953794 2.687413 2.960983 2.982022 2.333650 2.873897 2.485389 2.110236 2.377755 2.327363 2.183962 2.088459 2.398818 2.313092 2.271454 2.171812 2.949034 3.088562 3.161153 3.117223 3.125272 2.902688 2.846192 2.820593 2.626974 2.872688 2.751931 2.775141 2.918038 2.727201 2.813285 2.755381 2.654079 2.604723 2.632469 2.707957 2.637026 2.808731 2.909656 2.965240 2.805390 2.692949 2.558194 2.570637 2.668537 2.618189 2.622475 2.562950 2.604862 2.735335 2.946323 2.977456 3.986826 57.410549 57.411239 57.414156 57.414564 57.411410 57.413395 57.391281 57.391426 57.391956 57.390764 57.394001 57.395741 57.395109 57.395915 57.383620 57.383957 80.069939 6.713200986143D+02 PT1533.300S 2017-07-12T14:47:32.000+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 33 34 35 36 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.551748 0.503038 0.504637 0.528681 0.528491 0.535164 0.534474 -0.666161 -0.666474 -0.598770 -0.598102 -0.647396 -0.647165 -0.826724 -0.826573 -0.823640 -0.822669 0.287656 0.243459 0.244313 0.271131 0.271719 0.244196 0.244745 0.235010 0.222974 0.226095 0.222959 0.235036 0.226207 0.223156 0.224749 0.235318 0.224584 0.221278 0.236351 0.00000 -9.90701 -9.90698 -9.89104 -9.89103 -9.88783 -9.88776 -9.88709 -9.88707 -9.88545 -9.88539 -9.88441 -9.88436 -0.86261 -0.77404 -0.75947 -0.70152 -0.70061 -0.69219 -0.65501 -0.61793 -0.61742 -0.60997 -0.60689 -0.55531 -0.53227 -0.50547 -0.50203 -0.45802 -0.45151 -0.43863 -0.42201 -0.40980 -0.40064 -0.37292 -0.37032 -0.36501 -0.36246 -0.36066 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1.01583 1.02349 1.04238 1.05905 1.06615 1.07578 1.08242 1.09151 1.10220 1.10557 1.11427 1.12139 1.12737 1.13140 1.15414 1.23758 1.25162 1.28494 1.28563 1.29587 1.31002 1.31478 1.34749 1.45178 1.45588 1.53504 22.30889 22.33838 22.55774 22.56385 22.57001 22.57351 22.63663 22.63821 22.64525 22.64690 22.69611 22.69776 22.70921 22.72277 22.80714 22.80901 31.55216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01921 -9.94230 -9.94228 -9.90786 -9.90785 -9.90701 -9.90698 -9.89104 -9.89103 -9.88783 -9.88776 -9.88709 -9.88707 -9.88545 -9.88539 -9.88441 -9.88436 -0.86261 -0.77404 -0.75947 -0.70152 -0.70061 -0.69219 -0.65501 -0.61793 -0.61742 -0.60997 -0.60689 -0.55531 -0.53227 -0.50547 -0.50203 -0.45802 -0.45151 -0.43863 -0.42201 -0.40980 -0.40064 -0.37292 -0.37032 -0.36501 -0.36246 -0.36066 -0.36023 -0.35525 -0.35033 -0.34397 -0.34352 -0.33667 -0.32209 -0.32052 -0.30743 -0.29793 -0.29743 -0.29014 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15904 0.83122 0.80997 0.76786 0.95107 0.97251 1.21136 0.13320 0.20186 0.50677 1.17440 0.81408 0.76660 0.29322 0.83783 0.91752 0.81351 -0.07656 -0.15586 0.11291 1.17440 0.81408 0.76662 0.29268 0.83784 0.91879 0.81213 -0.07704 -0.15821 0.11627 1.17443 0.81399 0.75872 0.38449 0.91776 0.88125 0.76909 -0.25627 -0.08952 0.14798 1.17443 0.81399 0.75868 0.38486 0.91809 0.88197 0.76807 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0.20395 0.51582 0.25521 0.51581 0.25534 0.51575 0.21415 0.51570 0.21436 0.51655 0.24863 0.51655 0.24846 0.50739 0.25992 0.51085 0.26643 0.51038 0.26394 0.51081 0.26645 0.50744 0.26006 0.51039 0.26376 0.51068 0.26709 0.51046 0.26499 0.50726 0.25934 0.51038 0.26571 0.51067 0.26856 0.50726 0.25836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.544875 0.502334 0.502429 0.498072 0.497957 0.511149 0.509708 -0.651059 -0.651003 -0.576016 -0.575072 -0.613458 -0.612874 -0.823469 -0.823533 -0.818681 -0.817369 0.296673 0.228969 0.228851 0.270107 0.269935 0.234829 0.234993 0.232693 0.222718 0.225678 0.222737 0.232500 0.225843 0.222227 0.224556 0.233397 0.223903 0.220772 0.234380 0.00000 5.13430870e-03 -2.37234867e-01 -4.69914157e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0131 -0.6030 -0.1194 0.6148 -92.4635 -89.9729 -107.0417 -0.2156 1.9807 0.0709 4.0292 6.5198 -10.5490 -0.2156 1.9807 0.0709 0.5637 -21.4138 -2.5259 0.9173 -2.9801 -1.8766 -0.7330 -0.8747 0.0870 -14.4530 -5801.9217 -1476.6718 -369.1428 -3.5936 2.4059 0.2848 -1.1425 -16.5806 0.5838 -1232.5103 -1140.7125 -311.1748 8.3563 -6.6262 -3.0080 0 -674.9473355 3.337E-9 9.12E-5 2.9956104,4.8473149,-7.8429254,-0.1603247,1.4726021,0.0527394 C01 [X(C16H19N1)] 0.0051343 -0.2372349 -0.0469914 @ 0.000016834 0.000477623 -0.000014621 0.000054912 -0.000139142 -0.000051251 -0.000087919 -0.000125740 0.000077105 0.000160916 0.000091050 0.000002622 -0.000158340 0.000083179 -0.000003063 -0.000162423 -0.000077204 0.000059408 0.000128120 -0.000052502 -0.000066344 0.000036791 -0.000009082 0.000136458 -0.000016601 -0.000060998 -0.000048458 -0.000248947 -0.000207849 0.000029190 0.000272679 -0.000202439 -0.000043332 0.000027399 0.000153222 -0.000094490 -0.000029918 0.000144950 0.000083554 -0.000050105 0.000064292 0.000121967 0.000045737 0.000067070 -0.000121816 0.000039486 -0.000087392 -0.000128532 -0.000002370 0.000042294 -0.000144718 -0.000007636 -0.000151389 -0.000009473 0.000012681 -0.000022432 -0.000074849 -0.000013318 -0.000008254 0.000039130 0.000018241 0.000071899 0.000008963 -0.000027938 0.000069466 -0.000000523 0.000002586 -0.000033291 0.000005109 0.000004888 -0.000013924 -0.000040208 0.000009517 -0.000036583 -0.000018687 0.000002830 0.000004662 -0.000066377 0.000030954 0.000000586 -0.000054610 0.000000345 0.000006792 0.000071631 -0.000008816 -0.000035328 0.000020561 -0.000030813 -0.000001770 0.000056779 0.000018436 0.000014339 0.000036353 -0.000010782 0.000004821 0.000072855 0.000011580 0.000034186 0.000028883 -0.000013947 -0.000054229 0.000054486 -0.000023084 -0.000024288 0.000030468 -0.000001976 0.000013405 0.000045829 206.1778999999999 AuxInfo=1/0/N:14,16,15,17,12,13,10,8,11,9,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s2s6;s3s7;s2s4;s3s5;s4s6;s5s7;s4;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000138473 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:14,16,15,17,12,13,10,8,11,9,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s2s6;s3s7;s2s4;s3s5;s4s6;s5s7;s4;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17192.inp" -scrdir="/scratch/" chk=000138473-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000091 0.127861 0.028843 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.311016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.0435504387 208 484 208 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:14,16,15,17,12,13,10,8,11,9,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s2s6;s3s7;s2s4;s3s5;s4s6;s5s7;s4;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414583 0.000000 1.414626 2.562539 0.000000 3.775681 2.462028 4.537208 0.000000 3.775526 4.537050 2.462093 5.752775 0.000000 3.737314 2.470081 5.006483 2.466863 6.870770 0.000000 3.737388 5.007484 2.470106 6.874537 2.466914 7.447301 0.000000 2.430561 1.423282 3.773066 2.828685 5.842137 1.412089 6.163646 0.000000 2.430619 3.774591 1.423252 5.847014 2.828644 6.164662 1.412009 4.846668 0.000000 2.493427 1.421031 3.134085 1.414639 4.494736 2.842955 5.464183 2.450317 4.438888 0.000000 2.493268 3.132925 1.421024 4.491424 1.414639 5.460218 2.842974 4.434316 2.450209 3.188373 0.000000 4.246799 2.833988 5.300380 1.417022 6.816694 1.418034 7.739989 2.436874 6.572812 2.446131 5.466832 0.000000 4.246694 5.301272 2.834055 6.820554 1.416958 7.738090 1.418139 6.569397 2.436894 5.472376 2.446074 7.831623 0.000000 5.035610 3.852674 5.531701 1.520411 6.251923 3.859594 7.671303 4.349011 6.823440 2.542194 5.197133 2.550918 7.409371 0.000000 5.035326 5.531603 3.852742 6.252345 1.520363 7.665942 3.859620 6.816715 4.348990 5.202085 2.542155 7.403917 2.550835 6.452712 0.000000 4.973259 3.861588 6.313878 3.859888 8.270581 1.519827 8.705441 2.545642 7.375018 4.362406 6.859089 2.553165 9.087899 5.102609 9.086044 0.000000 4.974408 6.312537 3.861832 8.264036 3.859942 8.706216 1.519892 7.377655 2.545738 6.852437 4.362748 9.085040 2.553055 9.076266 5.102420 9.889333 0.000000 1.020996 2.065856 2.065877 4.505089 4.504183 3.957848 3.957425 2.563110 2.562212 3.342855 3.342639 4.737020 4.735743 5.856802 5.855212 4.965650 4.970924 0.000000 2.637626 2.181735 4.004351 3.927154 6.223745 2.175342 6.215921 1.098580 4.858927 3.443890 4.867643 3.433793 6.786902 5.447393 7.314095 2.748266 7.300844 2.354628 0.000000 2.637686 4.007258 2.181788 6.232642 3.927272 6.219272 2.175220 4.860893 1.098660 4.874734 3.443905 6.794591 3.433947 7.326372 5.447598 7.293736 2.747902 2.352359 4.692524 0.000000 2.751177 2.184149 2.888010 2.172565 3.786892 3.935900 4.939151 3.444536 4.123428 1.093973 2.661632 3.434949 4.786907 2.737783 4.414935 5.454775 6.340243 3.708079 4.351279 4.721190 0.000000 2.750636 2.885485 2.183994 3.779410 2.172484 4.932606 3.935829 4.116512 3.444220 2.659349 1.093979 4.776902 3.434717 4.404274 2.737585 6.350328 5.455719 3.707439 4.711642 4.350975 2.224825 0.000000 5.343867 3.931164 6.382299 2.178095 7.795638 2.179033 8.814459 3.431318 7.662993 3.438591 6.476821 1.097183 8.859382 2.752649 8.274357 2.756579 10.167215 5.813466 4.340461 7.883073 4.338197 5.719997 0.000000 5.343667 6.383746 3.931252 7.802068 2.177980 8.812460 2.179208 7.658922 3.431413 6.484771 3.438488 8.860589 1.097210 8.283817 2.752466 10.170011 2.756443 5.811415 7.873350 4.340727 5.733738 4.337785 9.869682 0.000000 5.456899 4.328959 5.813394 2.179132 6.192941 4.378970 7.902852 4.850247 7.163218 3.048324 5.238431 3.109546 7.466988 1.107727 6.161516 5.583648 9.365193 6.340854 5.923839 7.782490 3.143099 4.305489 3.231916 8.280201 0.000000 5.884574 4.618366 6.507625 2.181647 7.343996 4.099465 8.679465 4.866267 7.774691 3.427794 6.267297 2.698988 8.475926 1.104103 7.549349 5.109239 10.054435 6.620854 5.946942 8.195755 3.744512 5.487737 2.479504 9.358325 1.781642 0.000000 5.095776 4.113883 5.391614 2.182401 5.927500 4.605404 7.308778 4.868066 6.574423 2.717033 5.016547 3.412712 7.012286 1.104583 6.110776 5.931713 8.659975 5.956941 5.947718 7.111488 2.506183 4.360427 3.728211 7.828201 1.780669 1.787905 0.000000 5.881724 6.504900 4.616686 7.342968 2.181397 8.670164 4.098718 7.763894 4.864137 6.270947 3.426919 8.467552 2.698029 7.549184 1.104109 10.060783 5.113947 6.616091 8.178196 5.944094 5.498237 3.743232 9.345636 2.477636 7.225405 8.644102 7.198588 0.000000 5.462625 5.821386 4.332850 6.203901 2.178915 7.908443 4.379631 7.166613 4.854330 5.251832 3.050142 7.473321 3.110201 6.172610 1.107742 9.382430 5.571566 6.345495 7.780780 5.930346 4.323426 3.145885 8.283818 3.233593 5.895103 7.237374 5.678954 1.781511 0.000000 5.092490 5.386689 4.112238 5.919725 2.182769 7.296115 4.605369 6.561276 4.866209 5.015720 2.716373 6.997623 3.412445 6.100755 1.104564 8.668712 5.937884 5.952426 7.092638 5.944914 4.365632 2.504584 7.807540 3.727169 5.658699 7.187023 5.920338 1.788022 1.780656 0.000000 5.013125 4.117973 6.353322 4.618805 8.360242 2.183363 8.662185 2.712836 7.330575 4.886753 6.971117 3.427324 9.106328 5.952906 9.231374 1.104464 9.791075 4.854081 2.501274 7.192474 5.965774 6.530371 3.749691 10.182957 6.347219 6.074968 6.768225 10.140609 9.649101 8.798712 0.000000 5.831445 4.619665 7.107407 4.112897 8.885308 2.180369 9.544421 3.419224 8.256841 4.883138 7.489606 2.714227 9.811118 5.130051 9.558423 1.104220 10.791759 5.930902 3.740947 8.260306 5.960122 6.852602 2.506486 10.874674 5.488030 4.985265 6.078184 10.546932 9.819031 9.043543 1.787370 0.000000 5.396711 4.352079 6.782115 4.351795 8.875528 2.178044 9.104588 3.075928 7.732231 4.853801 7.463072 3.084745 9.601315 5.539544 9.777094 1.107702 10.200667 5.280147 3.187986 7.526588 5.913769 7.046608 3.194605 10.694704 6.179121 5.422290 6.273918 10.766221 10.019836 9.448785 1.781717 1.780926 0.000000 5.821823 7.146939 4.618832 9.052562 4.110772 9.554641 2.179826 8.227608 3.420262 7.643364 4.879035 9.909167 2.714128 9.808972 5.129626 10.747175 1.104250 5.865767 8.147463 3.746301 7.085097 5.946658 10.987775 2.506659 10.002306 10.825183 9.390818 4.902594 5.657683 5.991773 10.611283 11.617194 11.122791 0.000000 5.003020 6.399592 4.118326 8.542145 4.618413 8.676590 2.183802 7.300512 2.715224 7.138981 4.884129 9.216643 3.428554 9.496474 5.954116 9.738836 1.104496 4.774482 7.065936 2.509788 6.777028 5.953690 10.309855 3.750940 9.841905 10.436457 9.160806 6.006716 6.500380 6.690219 9.549816 10.695250 9.999471 1.788003 0.000000 5.421089 6.689475 4.353512 8.492265 4.353945 9.082720 2.178174 7.803334 3.073137 7.107799 4.861637 9.377019 3.082501 9.209923 5.537286 10.300112 1.107648 5.445613 7.798612 3.174101 6.515612 5.943094 10.438156 3.191657 9.574971 10.149328 8.682010 5.590937 5.806278 6.463139 10.292944 11.213590 10.526108 1.780687 1.781474 0.000000 C16H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:14,16,15,17,12,13,10,8,11,9,4,6,5,7,2,3,1/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s2s6;s3s7;s2s4;s3s5;s4s6;s5s7;s4;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8764465 0.2211682 0.1873563 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8752 LenP2D= 28089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -674.596648274322 -674.709712796422 -0.113064522100 -674.891645064069 -0.181932267647 -674.483222693210 0.408422370860 -674.899451115180 -0.416228421971 -674.947029077179 -0.047577961999 -674.947265453349 -0.000236376170 -674.947291928417 -0.000026475068 -674.947294541901 -0.000002613484 -674.947333715692 -0.000039173790 -674.947333750987 -0.000000035295 -674.947333877746 -0.000000126759 -674.947333983048 -0.000000105302 -674.947333987052 -0.000000004004 -674.947333987519 -0.000000000466 -674.947333987555 -0.000000000037 -674.947333987569 -0.000000000014 -674.947333988 17 6.713201065625e+02 -3.750414872129e+03 1.312103881141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812862. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 6.29D+02 1.82D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 9.96D+01 3.09D+00. 108 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 3.18D-01 6.83D-02. 108 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 4.13D-05 5.31D-04. 61 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 4.91D-09 5.87D-06. 5 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 4.09D-13 4.59D-08. 2 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 4.99D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.695 0.262 191.300 7.499 -0.248 105.843 494.624 0.222 366.922 17.062 -0.177 173.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2268S 2017-07-12T14:57:11.000+02:00 -14.01921 -9.94230 -9.94228 -9.90786 -9.90785 -9.90701 -9.90698 -9.89104 -9.89103 -9.88783 -9.88776 -9.88709 -9.88707 -9.88545 -9.88539 -9.88441 -9.88436 -0.86261 -0.77404 -0.75947 -0.70152 -0.70061 -0.69219 -0.65501 -0.61793 -0.61742 -0.60997 -0.60689 -0.55531 -0.53227 -0.50547 -0.50203 -0.45802 -0.45151 -0.43863 -0.42201 -0.40980 -0.40064 -0.37292 -0.37032 -0.36501 -0.36246 -0.36066 -0.36023 -0.35525 -0.35033 -0.34397 -0.34352 -0.33667 -0.32209 -0.32052 -0.30743 -0.29793 -0.29743 -0.29014 -0.28800 -0.25737 -0.21300 -0.20488 -0.20360 -0.15818 -0.03304 -0.02630 -0.02499 0.00139 0.06392 0.09196 0.09422 0.10040 0.10121 0.10216 0.10942 0.11222 0.11364 0.14032 0.14803 0.14980 0.15442 0.16023 0.16247 0.16668 0.16889 0.17120 0.17122 0.17457 0.17715 0.18335 0.18902 0.19322 0.20311 0.20982 0.21603 0.22520 0.24699 0.24875 0.25114 0.25387 0.25555 0.26461 0.26562 0.27075 0.28057 0.28474 0.29008 0.29926 0.29943 0.31587 0.32034 0.32546 0.32769 0.34140 0.35717 0.36112 0.36756 0.36943 0.37800 0.38162 0.39589 0.39616 0.40435 0.41304 0.41915 0.42579 0.42975 0.43337 0.43960 0.44286 0.44856 0.45179 0.46229 0.47206 0.47655 0.48052 0.48982 0.50742 0.51661 0.52130 0.56590 0.58133 0.59080 0.59717 0.63149 0.63868 0.64580 0.65957 0.67173 0.67757 0.69006 0.69384 0.72857 0.76089 0.76970 0.78704 0.78999 0.86148 0.88408 0.89655 0.90044 0.90867 0.93196 0.96514 0.97118 0.97590 0.98950 1.00064 1.01583 1.02349 1.04238 1.05905 1.06615 1.07578 1.08242 1.09151 1.10220 1.10557 1.11427 1.12139 1.12737 1.13140 1.15415 1.23758 1.25162 1.28494 1.28563 1.29587 1.31002 1.31478 1.34749 1.45178 1.45588 1.53504 22.30889 22.33838 22.55774 22.56385 22.57001 22.57351 22.63663 22.63821 22.64525 22.64690 22.69611 22.69776 22.70921 22.72277 22.80714 22.80901 31.55216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.544889 0.502359 0.502450 0.498080 0.497974 0.511151 0.509697 -0.651056 -0.650993 -0.576039 -0.575098 -0.613468 -0.612880 -0.823471 -0.823537 -0.818680 -0.817370 0.296672 0.228968 0.228847 0.270114 0.269942 0.234829 0.234994 0.232693 0.222718 0.225678 0.222737 0.232500 0.225843 0.222226 0.224555 0.233396 0.223904 0.220772 0.234382 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 C C C C C C C C C C C C C C C C -0.248217 0.502359 0.502450 0.498080 0.497974 0.511151 0.509697 -0.422088 -0.422146 -0.305925 -0.305157 -0.378640 -0.377886 -0.142383 -0.142456 -0.138502 -0.138312 0.00000 -4.62358369e-03 -2.37206421e-01 4.73407951e-02 2.93695177e+02 2.61784539e-01 1.91300024e+02 7.49928621e+00 -2.47666385e-01 1.05843338e+02 -0.0003 0.0002 0.0007 4.4834 5.5919 8.1082 18.8145 27.9956 30.7898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4419 27.9648 30.7850 37.3844 42.0239 64.0072 70.0067 169.3398 176.3731 196.7626 209.9903 216.0623 219.3575 241.7017 268.2280 275.3148 302.8611 412.4687 452.8289 486.5449 507.4798 508.2226 518.9009 524.1301 529.7926 539.9503 564.3987 589.3899 636.0217 682.1593 697.2929 722.8030 848.7658 852.2311 860.0997 870.1763 879.6277 909.5277 921.5823 949.0937 960.0499 969.8269 984.3414 985.6613 1015.8010 1017.2698 1021.1152 1044.1771 1045.9224 1048.2333 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