Gaussian 09 GINC-KIMIK2032 CBGUSER 000272151 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:11,12,15,17,2,8,3,4,14,9,16,10,5,6,13,7,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s5;s7;s6;s8;s9s11;s1s10;s13;s14;s1;s15s16;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5452.inp" -scrdir="/scratch/" chk=000272151.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272151 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 13 16 3 4 18 19 5 20 21 6 22 23 7 8 7 10 9 11 24 12 25 13 26 12 27 28 14 15 29 17 30 17 31 32 1.3662 1.3571 1.532 1.5336 1.1093 1.1056 1.5045 1.1095 1.1119 1.5066 1.1096 1.1084 1.4121 1.4044 1.4816 1.3455 1.4068 1.3952 1.0885 1.3949 1.0911 1.4714 1.0962 1.3985 1.0887 1.088 1.4126 1.3952 1.0867 1.3982 1.0898 1.4044 1.0965 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 7 4 4 7 5 5 6 5 5 11 7 7 12 6 6 13 8 8 12 9 9 11 1 1 10 13 13 15 14 14 17 1 1 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 16 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 8 8 7 10 10 6 9 9 11 24 24 12 25 25 13 26 26 12 27 27 11 28 28 10 14 14 15 29 29 17 30 30 17 31 31 16 32 32 118.2645 110.8594 109.8871 110.1771 109.4439 110.2109 106.1516 113.1854 109.4526 109.7431 110.2119 108.3144 105.6531 109.79 110.4571 109.5358 109.3488 111.6917 105.9602 121.9803 118.2688 119.7302 115.1097 123.0632 121.8166 120.6754 118.8671 120.4571 120.6344 119.7976 119.568 121.0251 119.684 119.2908 125.6573 121.255 113.0591 119.8963 120.0282 120.0754 119.8378 120.0279 120.1342 116.419 121.8643 121.6846 118.929 120.0531 121.0142 119.5648 120.2004 120.2347 122.9735 115.7463 121.2801 118.3992 120.9959 120.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 20 20 21 21 2 2 22 22 23 23 3 3 8 8 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 5 5 24 24 7 7 25 25 6 6 26 26 8 8 27 27 1 1 10 10 13 13 29 29 14 14 30 30 1 1 31 31 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 10 14 17 31 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 8 7 8 7 8 7 10 7 10 7 10 6 9 6 9 11 24 11 24 5 9 5 9 13 26 13 26 12 25 12 25 12 27 12 27 11 28 11 28 1 14 1 14 9 28 9 28 15 29 15 29 17 30 17 30 16 32 16 32 15 32 15 32 -178.7589 -0.7861 0.3726 -179.6951 -44.6751 -168.0333 76.4499 76.4337 -46.9245 -162.4413 -166.9449 69.6969 -45.8199 60.9711 -59.6955 -176.0398 -60.3989 178.9345 62.5902 -176.7788 62.5546 -53.7897 15.8963 -165.7621 138.8351 -42.8232 -106.0319 72.3097 -47.7972 131.04 73.5372 -107.6255 -169.5058 9.3314 -2.5653 177.2206 179.1166 -1.0975 -177.7958 2.1377 0.5844 -179.4822 19.1475 -160.635 -159.7057 20.5118 2.5744 -175.3414 -178.6646 3.4195 0.8187 -179.0797 -179.3949 0.7067 0.2349 -179.892 -179.6987 0.1744 -0.009 179.8945 179.8898 -0.2067 -123.9915 58.0317 54.0722 -123.9045 -0.524 179.5727 179.603 -0.3004 0.6027 -178.6994 178.4693 -0.8329 0.0113 -179.8906 179.3065 -0.5954 -0.4018 179.8482 179.5001 -0.2499 0.2179 179.969 -179.7107 0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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= 8778 NPrTT= 44953 LenC2= 7943 LenP2D= 26477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.40D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00630 0.00753 0.01148 0.01372 0.01576 0.01712 0.02003 0.02043 0.02061 0.02070 0.02076 0.02088 0.02092 0.02118 0.02124 0.02127 0.02137 0.02146 0.02209 0.02293 0.02538 0.03166 0.03342 0.03564 0.04463 0.05094 0.05736 0.06211 0.07736 0.07932 0.09083 0.09427 0.09845 0.12115 0.14909 0.15892 0.15995 0.15998 0.15999 0.16001 0.16019 0.16070 0.16177 0.18460 0.19894 0.21218 0.21970 0.22412 0.22461 0.23051 0.23234 0.24493 0.24593 0.25352 0.27692 0.28567 0.30361 0.31682 0.32393 0.32559 0.32632 0.32665 0.32726 0.33066 0.33921 0.34082 0.34229 0.34660 0.34857 0.34957 0.34975 0.35047 0.35277 0.35499 0.35727 0.39530 0.40195 0.41397 0.43830 0.44020 0.44549 0.45258 0.45588 0.45799 0.47147 0.48198 0.51696 0.52204 0.58770 RFO step: Lambda=-4.63054179D-08. 1 2 0.00052583 0.00000016 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.61661 2.56960 2.90604 2.92466 2.09214 2.09051 2.88145 2.09103 2.09973 2.88120 2.10017 2.08328 2.70766 2.67660 2.82485 2.60439 2.69778 2.66299 2.07389 2.65730 2.06840 2.78237 2.07184 2.67517 2.07043 2.07041 2.69841 2.66491 2.06514 2.67138 2.07034 2.67485 2.07272 2.06819 2.06899 1.92455 1.92045 1.92416 1.90431 1.91572 1.87390 1.96070 1.93290 1.90083 1.91521 1.89851 1.85213 1.93254 1.89445 1.90938 1.92610 1.92718 1.87292 2.12121 2.07455 2.08738 2.02458 2.14805 2.10876 2.10978 2.05789 2.11492 2.12312 2.07138 2.08868 2.12704 2.08624 2.06956 2.26399 2.07284 1.94477 2.07938 2.10085 2.10293 2.09115 2.09237 2.09961 1.99022 2.10810 2.18328 2.08811 2.09920 2.09474 2.08258 2.09631 2.10419 2.16032 2.01784 2.10496 2.05711 2.12217 2.10366 -3.13244 -0.04819 0.01602 -3.13729 -0.86670 -3.01510 1.23768 1.23475 -0.91365 -2.94405 -2.98480 1.14998 -0.88042 1.06516 -1.05160 -3.09013 -1.04597 3.12045 1.08193 -3.09491 1.07151 -0.96701 0.34865 -2.80269 2.50696 -0.64438 -1.75707 1.37478 -0.72213 2.35542 1.37584 -1.82980 -2.83956 0.23799 -0.00223 3.10280 -3.13400 -0.02898 -3.12050 0.02300 0.01154 -3.12815 0.19705 -2.90677 -2.88205 0.29731 0.14003 -2.93537 -3.06860 0.13919 0.02827 -3.08485 3.13319 0.02006 0.00801 -3.14071 -3.13550 -0.00103 -0.00925 -3.13952 3.10414 -0.02614 -2.68344 0.51837 0.39583 -2.68555 -0.00924 3.12099 3.13949 -0.01347 0.04385 -3.04666 3.12143 0.03091 -0.00629 -3.13297 3.08436 -0.04233 -0.02452 3.14071 3.10210 -0.01585 0.02057 3.13878 -3.10875 0.00946 -0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00007 0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00006 0.00000 0.00000 -0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00007 0.00012 0.00000 0.00004 -0.00002 -0.00010 0.00001 0.00008 -0.00013 -0.00007 0.00002 0.00003 -0.00001 0.00016 0.00001 0.00001 -0.00002 -0.00005 0.00013 -0.00008 -0.00002 -0.00002 0.00005 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00011 0.00011 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00011 -0.00001 -0.00007 0.00008 -0.00004 0.00001 0.00003 -0.00001 0.00007 -0.00006 0.00004 0.00003 -0.00008 0.00006 -0.00012 0.00000 0.00024 0.00010 0.00019 0.00009 0.00009 0.00018 0.00008 0.00023 0.00032 0.00022 0.00025 0.00034 0.00017 0.00028 0.00037 0.00020 0.00016 0.00025 0.00008 -0.00029 -0.00023 -0.00031 -0.00025 -0.00026 -0.00021 -0.00045 -0.00044 -0.00060 -0.00059 -0.00038 -0.00038 0.00011 0.00014 0.00005 0.00009 -0.00014 -0.00012 -0.00009 -0.00007 0.00029 0.00025 0.00027 0.00023 0.00029 0.00033 0.00030 0.00034 -0.00002 0.00003 0.00001 0.00006 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00009 -0.00007 -0.00021 -0.00003 -0.00025 -0.00007 0.00005 0.00002 0.00005 0.00002 0.00013 0.00015 -0.00006 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00009 0.00005 -0.00011 0.00003 0.00010 -0.00003 -0.00015 -0.00028 -0.00008 0.00005 0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00005 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00007 0.00002 -0.00003 0.00000 0.00000 0.00014 -0.00010 0.00000 0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00002 -0.00013 0.00005 0.00008 0.00002 0.00003 -0.00005 -0.00009 0.00002 -0.00009 0.00007 0.00010 -0.00002 -0.00001 -0.00005 0.00002 0.00014 0.00002 -0.00011 -0.00001 -0.00005 0.00006 0.00001 -0.00014 0.00013 -0.00001 -0.00004 0.00005 -0.00005 0.00004 0.00002 0.00000 0.00006 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00013 -0.00002 -0.00011 -0.00001 -0.00005 0.00006 0.00001 0.00007 -0.00007 -0.00002 -0.00010 0.00012 0.00001 -0.00001 0.00001 0.00020 0.00011 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0.00000 -0.00004 -0.00017 0.00005 0.00006 0.00004 -0.00004 0.00007 -0.00008 0.00006 -0.00012 -0.00003 0.00011 0.00006 -0.00014 -0.00012 0.00004 0.00017 0.00001 0.00005 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00007 0.00009 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00006 0.00000 -0.00011 0.00012 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00017 0.00004 -0.00023 -0.00002 -0.00011 0.00014 -0.00003 0.00008 -0.00004 -0.00002 -0.00003 0.00006 0.00005 0.00001 -0.00007 0.00026 -0.00001 -0.00040 0.00056 -0.00029 -0.00024 -0.00028 -0.00032 -0.00027 -0.00031 -0.00016 -0.00012 -0.00016 0.00046 0.00042 0.00041 0.00049 0.00045 0.00043 0.00040 0.00036 0.00035 -0.00003 0.00008 -0.00003 0.00008 0.00009 0.00020 -0.00030 -0.00021 -0.00044 -0.00035 -0.00026 -0.00017 0.00023 0.00017 0.00012 0.00005 -0.00014 -0.00018 -0.00003 -0.00007 -0.00004 0.00003 -0.00013 -0.00006 0.00043 0.00022 0.00053 0.00031 0.00001 -0.00003 -0.00006 -0.00010 -0.00004 -0.00007 -0.00001 -0.00003 -0.00009 -0.00009 -0.00004 -0.00004 -0.00022 0.00006 -0.00002 0.00026 0.00010 0.00010 0.00012 0.00012 0.00026 0.00019 -0.00003 -0.00010 -0.00011 -0.00024 -0.00005 -0.00018 -0.00026 -0.00022 -0.00014 -0.00009 0.00054 0.00049 -0.00046 -0.00051 2.61648 2.56972 2.90609 2.92473 2.09212 2.09050 2.88147 2.09101 2.09972 2.88117 2.10016 2.08328 2.70766 2.67658 2.82483 2.60441 2.69777 2.66298 2.07388 2.65728 2.06840 2.78227 2.07183 2.67514 2.07041 2.07040 2.69852 2.66481 2.06512 2.67142 2.07033 2.67474 2.07271 2.06819 2.06895 1.92437 1.92050 1.92422 1.90435 1.91568 1.87397 1.96062 1.93296 1.90071 1.91518 1.89862 1.85219 1.93240 1.89432 1.90941 1.92626 1.92719 1.87298 2.12121 2.07451 2.08743 2.02455 2.14804 2.10881 2.10975 2.05783 2.11501 2.12312 2.07137 2.08870 2.12708 2.08627 2.06950 2.26399 2.07273 1.94489 2.07936 2.10089 2.10292 2.09117 2.09235 2.09961 1.99039 2.10815 2.18306 2.08809 2.09909 2.09488 2.08255 2.09639 2.10415 2.16030 2.01781 2.10502 2.05716 2.12219 2.10359 -3.13217 -0.04820 0.01562 -3.13673 -0.86699 -3.01535 1.23740 1.23444 -0.91392 -2.94436 -2.98497 1.14986 -0.88058 1.06562 -1.05118 -3.08972 -1.04549 3.12090 1.08236 -3.09451 1.07187 -0.96667 0.34862 -2.80261 2.50693 -0.64430 -1.75698 1.37498 -0.72243 2.35521 1.37540 -1.83015 -2.83982 0.23782 -0.00200 3.10296 -3.13389 -0.02893 -3.12064 0.02282 0.01151 -3.12822 0.19701 -2.90675 -2.88218 0.29725 0.14046 -2.93515 -3.06807 0.13950 0.02828 -3.08488 3.13313 0.01996 0.00796 -3.14077 -3.13551 -0.00107 -0.00933 -3.13961 3.10409 -0.02618 -2.68365 0.51843 0.39580 -2.68529 -0.00914 3.12109 3.13961 -0.01335 0.04412 -3.04647 3.12139 0.03081 -0.00640 -3.13321 3.08431 -0.04251 -0.02478 3.14050 3.10196 -0.01594 0.02110 3.13927 -3.10921 0.00896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.001936 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.480213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 13 16 3 4 18 19 5 20 21 6 22 23 7 8 7 10 9 11 24 12 25 13 26 12 27 28 14 15 29 17 30 17 31 32 1.3846 1.3598 1.5378 1.5477 1.1071 1.1063 1.5248 1.1065 1.1111 1.5247 1.1114 1.1024 1.4328 1.4164 1.4948 1.3782 1.4276 1.4092 1.0975 1.4062 1.0945 1.4724 1.0964 1.4156 1.0956 1.0956 1.4279 1.4102 1.0928 1.4136 1.0956 1.4155 1.0968 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 7 4 4 7 5 5 6 5 5 11 7 7 12 6 6 13 8 8 12 9 9 11 1 1 10 13 13 15 14 14 17 1 1 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 16 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 8 8 7 10 10 6 9 9 11 24 24 12 25 25 13 26 26 12 27 27 11 28 28 10 14 14 15 29 29 17 30 30 17 31 31 16 32 32 118.5444 110.2684 110.0338 110.2461 109.1087 109.7626 107.3665 112.3396 110.7471 108.9095 109.7333 108.7768 106.1193 110.7262 108.5438 109.3991 110.3571 110.4195 107.3106 121.5363 118.863 119.5983 115.9997 123.0742 120.823 120.8815 117.9086 121.1759 121.6459 118.6813 119.6727 121.8704 119.5329 118.5771 129.717 118.7649 111.4272 119.1399 120.3701 120.4887 119.8141 119.8838 120.2989 114.0312 120.7855 125.0929 119.6397 120.2755 120.02 119.3232 120.1097 120.5615 123.7774 115.6139 120.6053 117.8636 121.5916 120.5308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 20 20 21 21 2 2 22 22 23 23 3 3 8 8 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 5 5 24 24 7 7 25 25 6 6 26 26 8 8 27 27 1 1 10 10 13 13 29 29 14 14 30 30 1 1 31 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 10 14 17 31 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 8 7 8 7 8 7 10 7 10 7 10 6 9 6 9 11 24 11 24 5 9 5 9 13 26 13 26 12 25 12 25 12 27 12 27 11 28 11 28 1 14 1 14 9 28 9 28 15 29 15 29 17 30 17 30 16 32 16 32 15 32 15 -179.4753 -2.7611 0.918 -179.7534 -49.6583 -172.7527 70.914 70.7462 -52.3481 -168.6815 -171.0165 65.8891 -50.4442 61.029 -60.2523 -177.0512 -59.9298 178.7888 61.99 -177.3255 61.3931 -55.4058 19.9763 -160.5822 143.638 -36.9204 -100.6725 78.769 -41.3751 134.9555 78.8296 -104.8398 -162.6946 13.636 -0.1277 177.7772 -179.5653 -1.6603 -178.7913 1.3176 0.6613 -179.2298 11.2904 -166.5457 -165.1292 17.0347 8.0229 -168.1844 -175.8178 7.9748 1.62 -176.7489 179.5184 1.1496 0.4588 -179.9493 -179.6512 -0.0593 -0.5298 -179.8813 177.8541 -1.4974 -153.7496 29.7004 22.6791 -153.8708 -0.5293 178.8195 179.8793 -0.772 2.5126 -174.5608 178.8445 1.7711 -0.3603 -179.5062 176.7207 -2.4252 -1.4048 179.9497 177.7372 -0.9083 1.1784 179.8389 -178.1183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:11,12,15,17,2,8,3,4,14,9,16,10,5,6,13,7,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s5;s7;s6;s8;s9s11;s1s10;s13;s14;s1;s15s16;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.016779 0.000000 6.107881 1.532050 0.000000 4.050285 1.533613 2.524360 0.000000 5.871827 2.534914 1.504530 2.877348 0.000000 3.519666 2.487240 2.965416 1.506593 2.514784 0.000000 4.770273 2.885811 2.551135 2.521793 1.412148 1.481607 0.000000 7.084787 3.818240 2.497489 4.272109 1.404415 3.797923 2.435896 0.000000 5.213559 4.288626 3.824739 3.805886 2.427213 2.507434 1.406781 2.787914 0.000000 2.412516 3.620477 4.273689 2.508416 3.723384 1.345527 2.471357 4.887869 2.934992 0.000000 7.376708 4.958392 3.791186 5.129042 2.432236 4.297336 2.815793 1.395179 2.417151 5.129333 0.000000 6.549396 5.148339 4.310993 4.941354 2.807852 3.793269 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0.92903 0.76635 0.93455 0.02726 0.23284 0.16692 1.17441 0.81412 0.75960 0.49611 0.92997 0.74233 0.94265 0.01312 0.23269 0.09292 1.17442 0.81415 0.77014 0.49331 0.87513 0.75309 0.95897 0.14444 0.21943 0.17776 1.17437 0.81415 0.75601 0.50167 0.94431 0.76808 0.91635 0.14752 0.24038 -0.07493 0.51189 0.26295 0.51537 0.27044 0.51241 0.26142 0.51031 0.26666 0.51102 0.27946 0.51283 0.25037 0.52046 0.24257 0.52029 0.24580 0.51461 0.24727 0.51987 0.24997 0.51995 0.24881 0.51808 0.22524 0.51815 0.24191 0.51698 0.24130 0.51767 0.24784 0.5020 -1.1475 -2.2823 2.6033 -82.6519 -94.9523 -102.2618 -0.5527 -4.6154 1.2108 10.6368 -1.6637 -8.9731 -0.5527 -4.6154 1.2108 46.3331 9.9195 -16.5534 -25.9052 -5.4701 -2.5157 17.2626 -4.9848 2.5866 -4.4120 -4641.7659 -982.5247 -409.5574 -84.0776 -40.8204 -68.4047 -76.7399 -36.4480 -93.0971 -1073.2268 -960.6145 -250.2419 -11.3194 -16.0737 -7.1445 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:11,12,15,17,2,8,3,4,14,9,16,10,5,6,13,7,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s5;s7;s6;s8;s9s11;s1s10;s13;s14;s1;s15s16;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577263 0.000000 6.541522 1.537813 0.000000 4.420693 1.547662 2.531618 0.000000 6.121783 2.544092 1.524796 2.913259 0.000000 3.692721 2.527853 2.997661 1.524663 2.546815 0.000000 4.855020 2.902048 2.581368 2.560736 1.432832 1.494848 0.000000 7.272221 3.832887 2.533030 4.324866 1.416396 3.838053 2.462510 0.000000 5.090201 4.320830 3.867660 3.879237 2.450698 2.545993 1.427604 2.801016 0.000000 2.396992 3.710662 4.352590 2.552922 3.787979 1.378183 2.499034 4.952393 2.961770 0.000000 7.421303 4.991593 3.845543 5.213307 2.467074 4.358627 2.863862 1.409193 2.441481 5.199207 0.000000 6.434204 5.183895 4.365701 5.026724 2.841849 3.844861 2.476952 2.435708 1.406183 4.362005 1.415639 0.000000 1.384649 4.466711 5.420856 3.158889 5.117017 2.580801 3.917597 6.360643 4.407527 1.472364 6.666372 5.810000 0.000000 2.445446 4.628973 5.709491 3.204814 5.698639 3.226620 4.677060 7.028788 5.370038 2.573764 7.500259 6.766252 1.427936 0.000000 2.834772 5.839209 7.026917 4.499592 7.089916 4.611889 6.068068 8.429023 6.706875 3.839007 8.889535 8.109394 2.453450 1.410211 0.000000 1.359776 6.558005 7.658701 5.372672 7.374159 4.886450 6.145731 8.574230 6.428003 3.658626 8.766300 7.779541 2.359153 2.766061 2.423276 0.000000 2.448000 6.719434 7.922236 5.458536 7.847247 5.314473 6.713762 9.139303 7.179153 4.276798 9.473740 8.573797 2.808718 2.437138 1.413631 1.415469 0.000000 5.361033 1.107114 2.181068 2.177794 2.887345 2.762930 3.121161 4.078558 4.429875 3.720813 5.142459 5.283448 4.460795 4.845793 5.983997 6.351919 6.666417 0.000000 6.253489 1.106252 2.183135 2.185602 3.494148 3.484430 3.967912 4.687616 5.393949 4.590570 5.938990 6.229301 5.117432 5.014863 6.087025 7.086720 7.060950 1.783431 0.000000 7.376717 2.189713 1.106524 3.498570 2.165354 3.957291 3.411124 2.687952 4.572180 5.262657 4.070149 4.841676 6.337581 6.675884 7.957184 8.495444 8.802242 2.483835 2.572686 0.000000 7.107133 2.169555 1.111129 2.852940 2.156457 3.514296 3.162385 2.953355 4.379314 4.886647 4.245068 4.821300 5.873662 5.950360 7.253472 8.169791 8.288668 3.084874 2.448329 1.772487 0.000000 5.059432 2.173574 2.757977 1.111365 3.207574 2.176840 2.989261 4.523955 4.226573 3.182668 5.424544 5.294728 3.699990 3.438284 4.702905 5.932426 5.841154 3.087419 2.513959 3.800027 2.627101 0.000000 3.955558 2.178075 3.484843 1.102427 3.955125 2.170897 3.478534 5.371502 4.703147 2.676774 6.227716 5.942411 2.750136 2.545556 3.676123 4.704366 4.639826 2.516993 2.484000 4.338062 3.817344 1.783142 0.000000 8.227576 4.167394 2.705060 4.936511 2.168560 4.712799 3.450326 1.097457 3.898461 5.911611 2.172887 3.431517 7.275496 7.853719 9.244910 9.505787 10.013513 4.438730 4.838080 2.473175 2.978012 5.070881 5.976083 0.000000 4.457707 4.966103 4.759073 4.242986 3.446143 2.760448 2.185534 3.894909 1.094550 2.647076 3.424607 2.155888 3.954939 5.020438 6.264619 5.769052 6.600232 5.031498 6.027806 5.535819 5.247667 4.598335 4.892036 4.992307 0.000000 2.489371 4.509651 4.945004 3.529217 4.088653 2.134396 2.695553 5.029589 2.623455 1.096369 4.991264 3.946895 2.132912 3.435760 4.557957 3.835702 4.731651 4.390208 5.478874 5.777861 5.554637 4.154258 3.738744 6.063984 2.018907 0.000000 8.454809 5.960287 4.711692 6.276254 3.457011 5.454241 3.959456 2.178853 3.437464 6.271646 1.095622 2.185929 7.741045 8.588484 9.976418 9.805975 10.545379 6.092836 6.857878 4.768465 5.039867 6.449749 7.301586 2.506426 4.330747 6.001673 0.000000 6.865787 6.248045 5.461093 5.999166 3.937344 4.716173 3.463696 3.432893 2.170929 5.007740 2.183892 1.095612 6.394738 7.422365 8.711417 8.190952 9.070515 6.308346 7.304233 5.917857 5.890454 6.252674 6.865742 4.342770 2.475784 4.404448 2.524305 0.000000 3.429876 4.163102 5.159289 2.688435 5.287427 3.039523 4.433073 6.627464 5.271800 2.837576 7.210856 6.614912 2.192424 1.092823 2.173706 3.857277 3.429518 4.616491 4.448451 6.169342 5.225119 2.613568 2.164592 7.379695 5.082523 3.828998 8.290120 7.349627 0.000000 3.930077 6.296906 7.502057 4.985730 7.714322 5.339834 6.797986 9.074385 7.521153 4.742673 9.617775 8.908942 3.449416 2.176949 1.095579 3.426916 2.184858 6.555861 6.378935 8.435468 7.599452 5.007147 4.130230 9.830504 7.135924 5.537699 10.703844 9.547153 2.506879 0.000000 2.083640 7.458946 8.540076 6.350767 8.179046 5.762223 6.922898 9.315883 7.071947 4.480455 9.413472 8.365665 3.330411 3.862147 3.428175 1.096834 2.188025 7.148666 8.019720 9.329569 9.117457 6.968417 5.702972 10.267647 6.343598 4.449097 10.418237 8.682547 4.952691 4.352129 0.000000 3.425790 7.706970 8.955868 6.476808 8.928725 6.401361 7.807265 10.228971 8.262546 5.368823 10.566461 9.653474 3.902436 3.441331 2.194792 2.185242 1.094439 7.638189 7.973916 9.820638 9.304147 6.826590 5.603267 11.094183 7.656326 5.788263 11.636548 10.125552 4.352293 2.544093 2.529882 0.000000 1.1148325 0.2406532 0.2060807 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8778 NPrTT= 44953 LenC2= 7912 LenP2D= 26266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -672.266458719284 -672.361707390371 -0.095248671087 -672.505363238542 -0.143655848171 -672.504799365851 0.000563872690 -672.514251261064 -0.009451895213 -672.514877047745 -0.000625786681 -672.514917787376 -0.000040739631 -672.514921621737 -0.000003834361 -672.514854954957 0.000066666780 -672.514855038046 -0.000000083089 -672.514855159845 -0.000000121798 -672.514855273390 -0.000000113546 -672.514855280245 -0.000000006855 -672.514855280529 -0.000000000284 -672.514855280511 0.000000000018 -672.514855280515 -0.000000000004 -672.514855281 16 6.696165040856e+02 -3.715925668711e+03 1.296668630206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97512834e-01 -4.51455697e-01 -8.97906949e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000951475 0.003967683 0.008109373 0.000378822 -0.008319868 0.001945716 -0.001436580 -0.011807234 -0.000818296 0.010597913 -0.004734189 -0.003522218 -0.004355176 -0.005539358 -0.001687792 -0.012305594 -0.006789514 -0.009400642 0.008200453 -0.000890181 0.001711091 -0.001911107 -0.000575345 -0.000162761 0.001495344 0.008474232 0.002152890 0.013006211 0.015613818 0.008760840 -0.012661408 0.000865988 0.001038726 0.001417072 0.010231670 0.001574746 -0.001367406 -0.000260048 -0.000839054 -0.004478201 -0.001265194 -0.001724709 0.005893674 -0.002063678 -0.010997999 0.000506865 0.000358653 0.005806396 0.007534995 -0.000787313 0.004891080 0.000256380 0.001832722 -0.001063043 -0.000269483 -0.000512556 -0.000972097 -0.000437736 0.001365715 -0.001201197 0.001273196 -0.000484428 0.000276844 -0.002634581 -0.002033200 -0.000582742 -0.002719658 0.002005625 0.000682993 -0.003119963 -0.004853209 -0.000325749 0.001135760 0.002057307 -0.001071677 -0.002162030 -0.001664536 0.003444690 -0.004831623 0.001291488 0.000438772 -0.001375735 0.005075343 0.000479061 -0.003211364 0.000533424 -0.003902310 0.001948407 -0.000415775 -0.003598395 0.000468069 -0.000028338 -0.000109112 0.006115959 -0.000649704 0.000666572 0.015613818 0.004818402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.522921568237 -672.522953017908 -0.000031449671 -672.522952960106 0.000000057802 -672.522953161826 -0.000000201720 -672.522953184043 -0.000000022217 -672.522953189166 -0.000000005123 -672.522953189352 -0.000000000187 -672.522953189392 -0.000000000040 -672.522953189392 0.000000000000 -672.522953189 9 6.689697256408e+02 -3.687456974441e+03 1.282768746443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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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 1.15979 0.83027 0.88984 0.76225 0.98179 0.89940 1.03077 -0.00745 0.27728 0.23044 1.17428 0.81423 0.72086 0.64179 0.85216 0.88908 0.91786 0.04757 0.16869 0.21204 1.17425 0.81418 0.72222 0.65560 0.89155 0.87371 0.91520 0.15068 0.13909 0.20849 1.17424 0.81415 0.71902 0.68811 0.92004 0.85939 0.90226 0.20491 0.10197 0.18295 1.17440 0.81382 0.75377 0.43489 0.92190 0.89091 0.76267 -0.17484 -0.07224 0.18247 1.17443 0.81379 0.75500 0.41910 0.90817 0.87061 0.78160 -0.10525 -0.07598 0.11203 1.17435 0.81375 0.74808 0.50672 0.90317 0.90970 0.78755 -0.06047 -0.11848 0.20283 1.17437 0.81402 0.75089 0.55247 0.92487 0.91739 0.77709 0.10835 0.13213 0.24099 1.17437 0.81398 0.75232 0.55257 0.93525 0.91688 0.76187 0.10399 0.11935 0.23449 1.17435 0.81391 0.74640 0.60125 0.89769 0.88877 0.83436 0.04222 0.18314 0.22233 1.17442 0.81413 0.75529 0.52981 0.93575 0.90533 0.76231 0.13534 0.00586 0.23050 1.17440 0.81412 0.75269 0.53612 0.91469 0.92542 0.76942 -0.00884 0.14298 0.24284 1.17444 0.81389 0.76673 0.42135 0.91943 0.78526 0.85138 -0.07216 0.18493 0.02893 1.17437 0.81400 0.75341 0.54088 0.92571 0.79461 0.89661 0.01323 0.23159 0.17492 1.17444 0.81413 0.75828 0.51702 0.92606 0.77764 0.89442 0.01471 0.21022 0.12020 1.17444 0.81417 0.77015 0.49498 0.87623 0.79756 0.90562 0.14124 0.21214 0.18823 1.17440 0.81418 0.75577 0.51227 0.94062 0.79523 0.87567 0.14218 0.17432 0.00627 0.51248 0.26530 0.51471 0.27368 0.51353 0.25893 0.51029 0.26926 0.50998 0.28104 0.51548 0.24052 0.51662 0.25252 0.51795 0.24978 0.51340 0.24917 0.51618 0.25572 0.51619 0.25569 0.51703 0.22614 0.51546 0.24870 0.51681 0.24366 0.51365 0.25579 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 H H H H H H H H H H H H H H H -0.054373 -0.438570 -0.544963 -0.567042 0.312263 0.346478 0.132808 -0.392577 -0.365084 -0.404404 -0.248742 -0.263843 0.125816 -0.319335 -0.207094 -0.374773 -0.190908 0.222223 0.211613 0.227536 0.220450 0.208984 0.244008 0.230856 0.232273 0.237426 0.228099 0.228116 0.256827 0.235840 0.239531 0.230560 0.00000 6.83163751e-02 -7.01985542e-01 -8.30337084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1736 -1.7843 -2.1105 2.7691 -82.1645 -95.7243 -102.5000 -1.1935 -4.0541 3.6951 11.2985 -2.2614 -9.0371 -1.1935 -4.0541 3.6951 44.2305 1.6582 -15.8706 -25.4117 -0.5189 -3.4394 11.5922 -8.1996 1.6368 -0.7817 -4778.4499 -1068.2478 -404.3107 -98.8191 -32.3797 -135.3457 -159.5668 -19.1907 -173.4723 -1101.8390 -1012.7748 -254.3896 12.8026 -18.2039 -35.6449 0 -672.5229532 6.053E-9 2.523E-5 8.4001218,-1.6812762,-6.7188457,-0.8873299,-3.0141542,2.7472215 C01 [X(C16H15N1)] 0.0683164 -0.7019855 -0.8303371 @ -0.000060194 -0.000029694 -0.000037424 -0.000005288 -0.000018407 0.000009607 -0.000022550 0.000012938 -0.000004816 0.000008866 0.000046951 -0.000016645 0.000004711 0.000018686 0.000006121 -0.000020085 -0.000012010 0.000019566 0.000013399 -0.000001842 -0.000012545 -0.000005946 -0.000025110 -0.000001593 -0.000007917 -0.000010839 -0.000006364 0.000054047 -0.000029485 -0.000020476 0.000008701 0.000006815 0.000004066 -0.000014020 -0.000011930 -0.000000066 -0.000036467 0.000047532 0.000109686 0.000066740 -0.000023659 -0.000055896 -0.000060899 0.000006468 -0.000014744 0.000086130 0.000039996 -0.000054469 -0.000018876 0.000010383 0.000042091 0.000003309 0.000000307 -0.000002881 0.000011532 0.000000759 0.000000817 0.000002381 -0.000002565 -0.000005687 0.000013787 -0.000008067 -0.000001955 0.000000304 -0.000016729 0.000002003 0.000002498 -0.000001960 -0.000005406 0.000008198 0.000002793 -0.000001141 -0.000009225 0.000000126 0.000004018 -0.000010014 -0.000002206 0.000004636 0.000001535 -0.000002026 -0.000002618 -0.000001913 -0.000008178 0.000004119 -0.000005964 0.000014937 0.000007820 0.000007909 0.000007101 0.000008495 -0.000011384 -0.000013155 0.000014646 -0.000003307 0.000002072 0.000007035 206.1778999999999 AuxInfo=1/0/N:11,12,15,17,2,8,3,4,14,9,16,10,5,6,13,7,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s5;s7;s6;s8;s9s11;s1s10;s13;s14;s1;s15s16;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000272151 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:11,12,15,17,2,8,3,4,14,9,16,10,5,6,13,7,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s5;s7;s6;s8;s9s11;s1s10;s13;s14;s1;s15s16;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8149.inp" -scrdir="/scratch/" chk=000272151-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 000272151 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 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 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 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| 0.000310 0.000058 0.027009 0.007227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.460337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.1955479777 200 468 200 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 206.1778999999999 AuxInfo=1/0/N:11,12,15,17,2,8,3,4,14,9,16,10,5,6,13,7,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s5;s7;s6;s8;s9s11;s1s10;s13;s14;s1;s15s16;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577263 0.000000 6.541521 1.537812 0.000000 4.420693 1.547662 2.531618 0.000000 6.121783 2.544092 1.524796 2.913259 0.000000 3.692721 2.527853 2.997660 1.524663 2.546815 0.000000 4.855020 2.902048 2.581368 2.560737 1.432832 1.494848 0.000000 7.272221 3.832887 2.533031 4.324866 1.416397 3.838053 2.462509 0.000000 5.090201 4.320830 3.867659 3.879238 2.450698 2.545993 1.427603 2.801016 0.000000 2.396992 3.710662 4.352590 2.552922 3.787979 1.378183 2.499034 4.952393 2.961771 0.000000 7.421303 4.991592 3.845543 5.213307 2.467073 4.358627 2.863861 1.409193 2.441481 5.199207 0.000000 6.434203 5.183895 4.365701 5.026724 2.841849 3.844862 2.476952 2.435708 1.406182 4.362005 1.415639 0.000000 1.384648 4.466712 5.420856 3.158889 5.117016 2.580801 3.917597 6.360643 4.407527 1.472364 6.666372 5.810000 0.000000 2.445446 4.628973 5.709491 3.204814 5.698639 3.226620 4.677060 7.028788 5.370038 2.573765 7.500259 6.766252 1.427937 0.000000 2.834772 5.839209 7.026917 4.499592 7.089916 4.611889 6.068068 8.429023 6.706875 3.839007 8.889535 8.109394 2.453450 1.410211 0.000000 1.359775 6.558005 7.658700 5.372672 7.374158 4.886450 6.145731 8.574230 6.428003 3.658625 8.766300 7.779541 2.359153 2.766061 2.423277 0.000000 2.448001 6.719435 7.922236 5.458536 7.847247 5.314474 6.713762 9.139303 7.179153 4.276799 9.473740 8.573797 2.808719 2.437138 1.413631 1.415469 0.000000 5.361033 1.107113 2.181068 2.177794 2.887345 2.762930 3.121161 4.078558 4.429874 3.720812 5.142458 5.283448 4.460795 4.845793 5.983997 6.351918 6.666418 0.000000 6.253489 1.106252 2.183135 2.185602 3.494148 3.484429 3.967912 4.687616 5.393948 4.590569 5.938990 6.229301 5.117432 5.014863 6.087024 7.086720 7.060950 1.783430 0.000000 7.376717 2.189713 1.106524 3.498570 2.165354 3.957291 3.411124 2.687952 4.572180 5.262657 4.070149 4.841676 6.337581 6.675884 7.957184 8.495444 8.802243 2.483835 2.572686 0.000000 7.107133 2.169555 1.111128 2.852940 2.156457 3.514295 3.162385 2.953355 4.379314 4.886647 4.245067 4.821299 5.873662 5.950359 7.253472 8.169791 8.288668 3.084874 2.448329 1.772488 0.000000 5.059432 2.173574 2.757977 1.111365 3.207574 2.176840 2.989261 4.523955 4.226573 3.182668 5.424543 5.294728 3.699990 3.438284 4.702905 5.932426 5.841154 3.087419 2.513959 3.800027 2.627101 0.000000 3.955558 2.178075 3.484843 1.102426 3.955125 2.170897 3.478534 5.371502 4.703147 2.676774 6.227716 5.942411 2.750136 2.545556 3.676123 4.704366 4.639826 2.516992 2.483999 4.338062 3.817344 1.783142 0.000000 8.227575 4.167394 2.705060 4.936511 2.168560 4.712798 3.450326 1.097456 3.898460 5.911611 2.172887 3.431517 7.275496 7.853719 9.244910 9.505787 10.013513 4.438730 4.838080 2.473174 2.978012 5.070880 5.976082 0.000000 4.457707 4.966103 4.759073 4.242986 3.446142 2.760448 2.185534 3.894909 1.094550 2.647077 3.424607 2.155889 3.954939 5.020439 6.264619 5.769051 6.600232 5.031498 6.027805 5.535819 5.247667 4.598335 4.892036 4.992307 0.000000 2.489371 4.509652 4.945005 3.529218 4.088652 2.134397 2.695554 5.029589 2.623455 1.096370 4.991264 3.946895 2.132912 3.435761 4.557958 3.835702 4.731651 4.390208 5.478874 5.777861 5.554637 4.154259 3.738744 6.063984 2.018907 0.000000 8.454809 5.960288 4.711693 6.276255 3.457012 5.454242 3.959456 2.178853 3.437463 6.271646 1.095623 2.185929 7.741045 8.588485 9.976419 9.805975 10.545379 6.092836 6.857878 4.768466 5.039868 6.449749 7.301587 2.506427 4.330747 6.001673 0.000000 6.865787 6.248045 5.461093 5.999166 3.937344 4.716174 3.463696 3.432893 2.170929 5.007741 2.183892 1.095613 6.394738 7.422365 8.711417 8.190952 9.070515 6.308346 7.304233 5.917857 5.890454 6.252675 6.865742 4.342770 2.475784 4.404448 2.524304 0.000000 3.429877 4.163102 5.159288 2.688434 5.287426 3.039523 4.433073 6.627464 5.271800 2.837576 7.210856 6.614912 2.192425 1.092823 2.173707 3.857278 3.429519 4.616490 4.448450 6.169342 5.225118 2.613567 2.164591 7.379695 5.082523 3.828999 8.290120 7.349627 0.000000 3.930078 6.296906 7.502057 4.985730 7.714321 5.339834 6.797987 9.074385 7.521153 4.742674 9.617774 8.908942 3.449417 2.176949 1.095579 3.426917 2.184859 6.555861 6.378934 8.435468 7.599451 5.007146 4.130230 9.830504 7.135925 5.537700 10.703844 9.547153 2.506879 0.000000 2.083640 7.458946 8.540076 6.350766 8.179046 5.762223 6.922898 9.315883 7.071947 4.480455 9.413473 8.365665 3.330411 3.862146 3.428174 1.096834 2.188024 7.148665 8.019719 9.329569 9.117456 6.968417 5.702972 10.267647 6.343599 4.449097 10.418238 8.682548 4.952691 4.352129 0.000000 3.425790 7.706970 8.955868 6.476808 8.928725 6.401361 7.807266 10.228971 8.262546 5.368824 10.566461 9.653474 3.902436 3.441331 2.194792 2.185244 1.094439 7.638189 7.973915 9.820638 9.304147 6.826590 5.603267 11.094182 7.656327 5.788263 11.636549 10.125552 4.352294 2.544093 2.529882 0.000000 C16H15N 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 0 206.1778999999999 AuxInfo=1/0/N:11,12,15,17,2,8,3,4,14,9,16,10,5,6,13,7,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:32N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s5;s7;s6;s8;s9s11;s1s10;s13;s14;s1;s15s16;s2;s2;s3;s3;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1148325 0.2406532 0.2060807 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= 8778 NPrTT= 44953 LenC2= 7912 LenP2D= 26266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.81D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -672.292645584572 -672.381578778711 -0.088933194139 -672.515276573106 -0.133697794395 -672.514724059461 0.000552513645 -672.522345687272 -0.007621627811 -672.522814505084 -0.000468817812 -672.522857345642 -0.000042840558 -672.522862480785 -0.000005135143 -672.522912640701 -0.000050159916 -672.522912755294 -0.000000114593 -672.522912781264 -0.000000025970 -672.522912918273 -0.000000137010 -672.522912924565 -0.000000006292 -672.522912925061 -0.000000000496 -672.522912925096 -0.000000000035 -672.522912925125 -0.000000000029 -672.522912925 16 6.689699644318e+02 -3.687457336539e+03 1.282768911204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 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= 8.40D-15 1.01D-09 XBig12= 1.03D+03 2.81D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.40D-15 1.01D-09 XBig12= 1.31D+02 2.73D+00. 96 vectors produced by pass 2 Test12= 8.40D-15 1.01D-09 XBig12= 7.77D-01 7.24D-02. 96 vectors produced by pass 3 Test12= 8.40D-15 1.01D-09 XBig12= 2.30D-04 1.08D-03. 62 vectors produced by pass 4 Test12= 8.40D-15 1.01D-09 XBig12= 2.79D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 8.40D-15 1.01D-09 XBig12= 4.31D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.01D-09 XBig12= 1.90D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.359 -2.276 169.517 -2.697 -10.410 96.622 621.612 13.640 337.033 -10.481 -38.229 172.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2012.400S 2018-03-15T00:06:09.000+01:00 -13.99313 -9.94644 -9.93439 -9.92392 -9.91933 -9.91514 -9.91508 -9.91407 -9.91331 -9.90447 -9.90247 -9.90137 -9.90075 -9.90060 -9.90028 -9.89802 -9.89677 -0.86056 -0.78813 -0.74428 -0.72947 -0.71969 -0.69298 -0.67101 -0.65477 -0.61909 -0.57217 -0.56772 -0.55234 -0.54701 -0.51320 -0.48493 -0.45904 -0.44801 -0.43128 -0.42895 -0.41882 -0.40870 -0.39101 -0.38574 -0.37264 -0.37085 -0.36248 -0.35612 -0.35440 -0.34262 -0.33099 -0.32891 -0.31800 -0.30844 -0.29755 -0.28120 -0.27401 -0.26658 -0.25349 -0.23883 -0.21660 -0.19881 -0.18732 -0.08306 -0.05598 -0.03528 -0.02788 0.01975 0.08502 0.08885 0.09097 0.10085 0.10936 0.11242 0.11772 0.12584 0.13016 0.13660 0.13784 0.14764 0.15448 0.16074 0.16411 0.17104 0.18039 0.18178 0.18728 0.19974 0.20588 0.21225 0.22041 0.22682 0.23278 0.23397 0.23952 0.24776 0.25641 0.26879 0.27435 0.28194 0.29142 0.30373 0.30687 0.31607 0.32278 0.32715 0.33266 0.33487 0.34550 0.34912 0.35696 0.36131 0.36993 0.37352 0.37865 0.38137 0.38272 0.38930 0.39447 0.39823 0.40073 0.41022 0.41239 0.42371 0.43233 0.43776 0.44165 0.45598 0.46020 0.47702 0.48591 0.49179 0.50465 0.52322 0.54192 0.54901 0.55442 0.56501 0.57437 0.58441 0.58657 0.61071 0.61871 0.62864 0.63209 0.64093 0.65907 0.66418 0.69352 0.71107 0.73558 0.76221 0.76936 0.81467 0.83760 0.86470 0.88717 0.88768 0.91516 0.92769 0.94092 0.95828 0.97531 0.98300 0.99185 1.00707 1.01788 1.03466 1.08996 1.10161 1.11857 1.13675 1.14947 1.16655 1.19112 1.19759 1.22045 1.25408 1.25862 1.29819 1.31511 1.35624 1.38084 1.43363 1.44343 1.46627 1.50380 22.29860 22.41164 22.49258 22.52397 22.54392 22.58330 22.59622 22.62176 22.64175 22.66642 22.67986 22.70131 22.72652 22.73803 22.77989 22.80068 31.54515 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 H H H H H H H H H H H H H H H -0.054421 -0.438695 -0.544944 -0.566882 0.312353 0.346353 0.132731 -0.392547 -0.365040 -0.404225 -0.248788 -0.263794 0.125900 -0.319303 -0.207101 -0.374734 -0.190955 0.222232 0.211629 0.227539 0.220438 0.208930 0.243950 0.230846 0.232254 0.237376 0.228116 0.228080 0.256785 0.235831 0.239510 0.230576 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 -0.054421 -0.004834 -0.096968 -0.114002 0.312353 0.346353 0.132731 -0.161701 -0.132787 -0.166848 -0.020672 -0.035714 0.125900 -0.062519 0.028731 -0.135223 0.039621 0.00000 -2.35366370e-02 9.70281110e-01 -4.94806789e-01 3.30359172e+02 -2.27552990e+00 1.69516863e+02 -2.69663757e+00 -1.04096272e+01 9.66217148e+01 -9.8351 -6.7731 -0.0009 -0.0004 -0.0001 9.4030 32.7623 52.2375 67.4186 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 32.5933 52.2230 67.3955 125.3503 134.7632 177.3851 198.2325 247.6318 283.1601 340.5077 380.3454 391.7372 409.2368 439.3081 459.0665 496.9731 516.0082 561.5569 578.9721 608.3362 629.8044 655.2694 717.0943 729.3358 744.0689 760.9954 775.5528 799.8778 825.6044 860.8129 878.1805 884.1479 893.1465 906.5761 927.5857 954.2886 955.2123 957.7109 987.5797 994.0164 1017.7002 1040.7740 1045.3918 1064.3722 1080.8511 1088.3235 1123.6397 1149.3454 1166.2373 1177.2219 1189.7660 1205.4794 1218.4541 1250.8051 1270.2888 1275.7223 1300.3234 1317.5025 1323.0370 1341.4552 1347.8012 1367.9149 1382.1949 1410.5973 1443.1647 1446.0653 1452.5681 1465.2751 1472.0088 1482.9650 1554.9915 1572.3641 1577.0628 1603.0294 1625.1906 2953.1239 2953.9351 2990.8252 3025.4221 3051.7912 3064.2663 3113.5978 3121.3118 3129.0140 3132.7522 3136.2393 3147.7415 3162.5909 3163.5277 3174.8299 3.7987 4.6530 4.0696 2.8608 3.6759 4.7485 3.7698 4.4160 2.1034 4.2167 3.9333 3.1607 3.5742 2.7264 3.4679 3.7776 2.8513 2.9211 5.6884 6.6282 3.2635 4.4080 3.6996 2.3876 1.8830 1.5614 2.2874 3.1605 3.4837 1.4538 1.5130 1.4451 1.5446 2.1409 2.5398 2.7626 1.4561 1.9566 1.3359 1.3349 3.1884 2.3603 2.3563 1.8687 1.9124 1.7394 1.8237 1.1961 1.0985 1.1149 1.3759 2.0333 2.0215 1.5881 1.5032 2.1090 1.6958 2.6916 1.5996 1.7395 1.5270 1.9385 3.2995 1.8702 2.3855 2.2550 1.1740 1.0927 1.0948 2.2347 5.0508 5.8062 6.2279 6.0062 7.6660 1.0679 1.0662 1.0614 1.0929 1.1027 1.0929 1.0873 1.0886 1.0878 1.0878 1.0892 1.0926 1.0952 1.0997 1.0990 0.0024 0.0075 0.0109 0.0265 0.0393 0.0880 0.0873 0.1595 0.0994 0.2881 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