Gaussian 09 GINC-KIMIK2032 CBGUSER 000234157 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17389999999995 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,5,6,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s1;s1;s2s4;s2;s12;s12;s13;s14;s15s16;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25060.inp" -scrdir="/scratch/" chk=000234157.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 000234157 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 3 9 10 11 12 5 6 7 8 11 7 18 8 19 20 21 22 23 24 25 26 27 28 13 14 15 29 16 30 17 31 17 32 33 1.4198 1.4882 1.4881 1.2977 1.4284 1.4182 1.4162 1.407 1.4069 1.4725 1.3892 1.0873 1.3901 1.0875 1.0908 1.0949 1.1048 1.1025 1.1014 1.1024 1.105 1.1014 1.1048 1.4077 1.4091 1.3967 1.0869 1.3944 1.0888 1.3979 1.0892 1.4003 1.0893 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 9 11 1 1 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 22 22 23 1 1 1 25 25 26 2 2 4 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 12 5 6 6 8 11 11 7 18 18 8 19 19 5 20 20 6 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 117.1071 117.1164 111.8582 121.9288 120.4576 120.732 118.5256 118.721 119.3795 121.8995 120.3904 120.3477 119.2557 120.4545 120.5103 119.0303 120.9815 119.8557 119.1625 120.9237 119.2036 119.8724 109.6596 109.4959 113.588 106.8009 108.531 108.5356 109.5337 109.59 113.6249 106.7917 108.5562 108.5121 120.382 124.8748 114.7402 121.9274 117.6186 120.2732 119.4527 120.2538 120.2822 119.4252 119.7282 120.8451 120.4434 119.6363 119.9203 120.4913 119.6958 119.8127 119.9118 120.1016 119.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 12 12 11 11 1 1 6 6 1 1 5 5 8 8 11 11 7 7 11 11 7 7 8 8 3 3 18 18 3 3 19 19 2 2 14 14 2 2 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 6 5 6 22 23 24 22 23 24 25 26 27 25 26 27 4 28 13 14 7 18 7 18 8 19 8 19 5 20 5 20 6 21 6 21 2 28 2 28 4 20 4 20 4 21 4 21 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 25.5805 -160.6388 162.6374 -23.5818 -55.4104 -172.2882 66.2075 165.3849 48.5071 -72.9972 172.6367 55.7883 -65.7797 -48.1627 -165.0111 73.4209 -178.7812 1.8848 57.2237 -127.6526 173.2654 -5.8173 -0.6506 -179.7333 -173.3178 5.8681 0.5809 179.7668 -0.2709 179.9492 179.7859 0.006 0.1999 -179.9938 -179.8584 -0.0521 -174.6819 4.7165 5.3768 -175.2248 0.5051 -179.7136 179.5977 -0.621 -0.3643 179.8307 -179.5621 0.6329 174.8963 -3.8852 -0.1005 -178.882 -175.496 4.0529 -0.2878 179.261 0.4856 -179.5661 179.2667 -0.785 0.2958 -179.8917 -179.2479 0.5646 -0.4805 179.7638 179.5713 -0.1844 0.0849 179.8409 -179.7274 0.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7607 LenP2D= 24731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.55D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00543 0.00747 0.01111 0.01138 0.01467 0.01708 0.01772 0.01821 0.01892 0.01992 0.02014 0.02023 0.02054 0.02068 0.02074 0.02093 0.02105 0.02106 0.02117 0.02127 0.02132 0.02133 0.02139 0.03005 0.04421 0.06972 0.06988 0.07117 0.07258 0.14558 0.15794 0.15914 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16009 0.16018 0.16048 0.16084 0.16152 0.16369 0.20754 0.22006 0.22012 0.22195 0.22258 0.23011 0.23275 0.24080 0.24975 0.24994 0.25419 0.27701 0.32854 0.33036 0.33094 0.33210 0.33384 0.33416 0.33526 0.33562 0.33825 0.34269 0.34735 0.34846 0.34894 0.34919 0.34946 0.35073 0.35157 0.35504 0.35591 0.38542 0.39957 0.40978 0.41419 0.41962 0.42736 0.43085 0.44439 0.45157 0.45489 0.45936 0.46110 0.46967 0.47441 0.50622 0.68097 RFO step: Lambda=-6.63822766D-07. 1 2 3 0.00153968 0.00000162 0.00000000 0.00000825 0.00000818 0.00000818 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.63760 2.77595 2.77717 2.48573 2.68154 2.70950 2.71643 2.68856 2.69335 2.76432 2.65189 2.06620 2.64456 2.06672 2.07497 2.06958 2.09527 2.08086 2.09567 2.08097 2.09498 2.09517 2.10260 2.69654 2.69024 2.66706 2.07231 2.66320 2.06901 2.67375 2.07196 2.67727 2.07136 2.07044 2.09602 2.09781 2.08931 2.11669 2.11590 2.11323 2.05405 2.05532 2.09922 2.12864 2.10463 2.10119 2.07736 2.11095 2.09672 2.07552 2.12362 2.08071 2.07886 2.11780 2.05772 2.10767 1.95020 1.91028 1.95028 1.88287 1.88411 1.88366 1.90947 1.95049 1.95093 1.88314 1.88297 1.88438 2.14254 2.12446 2.01588 2.15588 2.05350 2.07258 2.10013 2.08858 2.09378 2.10434 2.06099 2.11783 2.10339 2.08747 2.09227 2.10133 2.08841 2.09340 2.08407 2.09890 2.10008 0.00355 -3.13754 3.13608 -0.00501 -1.05774 3.14100 1.05551 2.09287 0.00842 -2.07707 -3.14006 1.05870 -1.05556 -0.00749 -2.09192 2.07700 -3.06696 0.10206 0.63977 -2.55580 3.14102 -0.00200 -0.00105 3.13911 -3.14102 0.00000 0.00105 -3.14111 0.00108 -3.13925 -3.13926 0.00358 -0.00108 3.13958 3.13925 -0.00327 -3.11201 0.00373 0.03088 -3.13656 -0.00002 3.14032 -3.14020 0.00014 0.00001 -3.14063 -3.14101 0.00153 3.11031 0.00879 0.02325 -3.07827 -3.12662 0.02255 -0.03636 3.11282 0.00239 -3.12749 3.10379 -0.02609 0.02388 -3.12798 -3.12554 0.00578 -0.01535 -3.13932 3.11449 -0.00947 0.00227 3.12622 -3.12902 -0.00507 -0.00017 -0.00002 -0.00001 0.00013 -0.00024 -0.00003 0.00003 -0.00001 0.00006 -0.00022 -0.00008 0.00001 -0.00012 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00014 -0.00008 -0.00015 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00009 -0.00002 -0.00002 -0.00002 0.00012 -0.00010 -0.00008 -0.00003 0.00009 -0.00006 -0.00005 0.00004 0.00001 0.00005 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00003 0.00010 -0.00006 0.00009 -0.00004 0.00001 -0.00007 0.00005 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00027 0.00010 0.00012 0.00014 -0.00001 -0.00008 -0.00002 -0.00003 0.00003 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00011 -0.00001 0.00003 0.00001 -0.00014 0.00002 0.00006 0.00013 -0.00009 -0.00002 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00005 0.00025 -0.00038 -0.00007 -0.00011 0.00016 -0.00005 -0.00006 0.00004 0.00002 0.00006 0.00010 -0.00016 0.00002 0.00016 -0.00018 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00005 0.00000 0.00007 -0.00007 -0.00002 -0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00010 0.00003 0.00022 -0.00037 0.00015 -0.00036 0.00039 -0.00002 0.00006 -0.00023 0.00015 -0.00005 0.00013 -0.00009 -0.00009 0.00001 0.00007 0.00008 -0.00003 -0.00005 0.00002 0.00007 -0.00009 -0.00031 0.00003 -0.00054 -0.00019 0.00037 0.00043 0.00043 0.00055 0.00061 0.00061 -0.00057 -0.00059 -0.00067 -0.00077 -0.00079 -0.00087 0.00027 0.00038 0.00106 0.00109 0.00060 0.00075 0.00026 0.00041 -0.00053 -0.00082 -0.00020 -0.00049 -0.00016 -0.00025 -0.00010 -0.00019 0.00023 0.00018 0.00017 0.00012 -0.00037 -0.00048 -0.00031 -0.00042 -0.00009 0.00000 -0.00024 -0.00015 -0.00005 0.00000 0.00023 0.00029 0.00001 0.00040 -0.00003 0.00035 0.00000 -0.00003 0.00001 -0.00001 0.00006 0.00016 -0.00034 -0.00023 -0.00002 0.00010 0.00001 0.00013 -0.00007 0.00002 -0.00017 -0.00009 0.00005 -0.00003 -0.00007 -0.00016 -0.00020 -0.00009 -0.00013 0.00010 -0.00061 0.00006 0.00008 0.00000 0.00014 -0.00051 -0.00014 -0.00001 -0.00021 0.00003 -0.00001 0.00005 0.00023 0.00002 -0.00013 -0.00003 0.00007 -0.00007 -0.00010 0.00029 -0.00014 -0.00028 -0.00005 0.00001 -0.00001 0.00004 -0.00005 -0.00017 -0.00004 -0.00005 0.00017 0.00017 -0.00031 -0.00033 0.00022 0.00005 -0.00028 -0.00020 0.00015 0.00004 0.00018 0.00001 -0.00019 0.00014 -0.00003 -0.00011 0.00006 0.00004 -0.00010 0.00009 0.00002 -0.00011 -0.00021 0.00012 -0.00009 0.00028 -0.00004 -0.00004 0.00001 -0.00008 -0.00007 -0.00008 0.00021 0.00001 -0.00041 -0.00011 0.00053 -0.00023 0.00029 -0.00008 0.00005 -0.00038 0.00033 -0.00004 0.00030 -0.00026 0.00001 -0.00005 0.00005 0.00011 -0.00004 -0.00007 -0.00005 0.00016 -0.00011 -0.00007 -0.00085 0.00325 0.00247 0.00222 0.00193 0.00196 -0.00108 -0.00137 -0.00134 0.00000 0.00015 0.00024 0.00331 0.00345 0.00354 -0.00040 -0.00099 0.00136 0.00084 -0.00030 -0.00010 0.00045 0.00066 0.00018 0.00069 -0.00057 -0.00006 -0.00032 -0.00006 -0.00055 -0.00029 0.00020 0.00026 0.00044 0.00049 -0.00044 0.00011 -0.00068 -0.00013 -0.00001 -0.00027 -0.00021 -0.00047 0.00025 0.00019 -0.00025 -0.00031 -0.00020 -0.00020 0.00031 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0.00238 -0.00052 -0.00076 -0.00072 -0.00057 -0.00044 -0.00043 0.00254 0.00266 0.00267 -0.00013 -0.00061 0.00242 0.00194 0.00030 0.00065 0.00072 0.00107 -0.00035 -0.00013 -0.00077 -0.00055 -0.00048 -0.00031 -0.00066 -0.00048 0.00043 0.00044 0.00061 0.00061 -0.00080 -0.00037 -0.00098 -0.00055 -0.00010 -0.00027 -0.00045 -0.00062 0.00020 0.00019 -0.00002 -0.00003 -0.00018 0.00019 0.00028 0.00066 0.00028 0.00032 -0.00020 -0.00016 -0.00010 -0.00039 -0.00050 -0.00080 -0.00007 0.00003 -0.00010 -0.00001 -0.00017 -0.00030 0.00012 -0.00001 0.00026 0.00039 0.00016 0.00030 2.63713 2.77596 2.77715 2.48597 2.68093 2.70948 2.71649 2.68854 2.69352 2.76365 2.65174 2.06620 2.64434 2.06674 2.07493 2.06961 2.09538 2.08087 2.09557 2.08095 2.09490 2.09512 2.10256 2.69696 2.69000 2.66676 2.07225 2.66317 2.06900 2.67374 2.07189 2.67706 2.07133 2.07039 2.09620 2.09829 2.08868 2.11629 2.11601 2.11345 2.05372 2.05506 2.09942 2.12870 2.10487 2.10130 2.07701 2.11111 2.09685 2.07522 2.12368 2.08074 2.07876 2.11792 2.05774 2.10753 1.95003 1.91040 1.95026 1.88308 1.88406 1.88358 1.90950 1.95046 1.95088 1.88304 1.88309 1.88442 2.14235 2.12398 2.01657 2.15529 2.05417 2.07247 2.10024 2.08797 2.09427 2.10425 2.06142 2.11748 2.10331 2.08744 2.09238 2.10152 2.08834 2.09328 2.08405 2.09913 2.09987 0.00316 -3.13837 3.13880 -0.00272 -1.05516 -3.13984 1.05789 2.09235 0.00767 -2.07779 -3.14063 1.05826 -1.05599 -0.00496 -2.08926 2.07967 -3.06709 0.10145 0.64220 -2.55387 3.14132 -0.00134 -0.00033 3.14018 -3.14137 -0.00013 0.00028 3.14153 0.00060 -3.13956 -3.13992 0.00311 -0.00065 3.14002 3.13985 -0.00266 -3.11282 0.00336 0.02990 -3.13711 -0.00011 3.14005 -3.14064 -0.00048 0.00021 -3.14043 -3.14103 0.00151 3.11012 0.00898 0.02354 -3.07761 -3.12634 0.02287 -0.03655 3.11266 0.00229 -3.12788 3.10329 -0.02688 0.02381 -3.12795 -3.12565 0.00577 -0.01552 -3.13962 3.11462 -0.00948 0.00253 3.12662 -3.12886 -0.00477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000047 0.006908 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.133458e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 3 9 10 11 12 5 6 7 8 11 7 18 8 19 20 21 22 23 24 25 26 27 28 13 14 15 29 16 30 17 31 17 32 33 1.3958 1.469 1.4696 1.3154 1.419 1.4338 1.4375 1.4227 1.4253 1.4628 1.4033 1.0934 1.3994 1.0937 1.098 1.0952 1.1088 1.1011 1.109 1.1012 1.1086 1.1087 1.1126 1.4269 1.4236 1.4113 1.0966 1.4093 1.0949 1.4149 1.0964 1.4168 1.0961 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 9 11 1 1 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 22 22 23 1 1 1 25 25 26 2 2 4 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 12 5 6 6 8 11 11 7 18 18 8 19 19 5 20 20 6 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 120.0932 120.1959 119.7089 121.2774 121.2321 121.0794 117.6885 117.7612 120.2765 121.9623 120.5866 120.3893 119.0241 120.9484 120.1332 118.9184 121.6743 119.216 119.1096 121.341 117.8985 120.7606 111.738 109.4511 111.7431 107.8805 107.9517 107.926 109.4044 111.7551 111.78 107.8958 107.8865 107.9668 122.7586 121.7226 115.5017 123.523 117.6569 118.7498 120.3286 119.6667 119.9649 120.5698 118.0859 121.3428 120.5151 119.6035 119.878 120.3974 119.6572 119.9428 119.4086 120.2579 120.3257 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 12 12 11 11 1 1 6 6 1 1 5 5 8 8 11 11 7 7 11 11 7 7 8 8 3 3 18 18 3 3 19 19 2 2 14 14 2 2 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 6 5 6 22 23 24 22 23 24 25 26 27 25 26 27 4 28 13 14 7 18 7 18 8 19 8 19 5 20 5 20 6 21 6 21 2 28 2 28 4 20 4 20 4 21 4 21 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 0.2035 -179.768 179.6842 -0.2872 -60.6043 -180.0341 60.4762 119.9124 0.4826 -119.0071 -179.9121 60.659 -60.4792 -0.4293 -119.8582 119.0036 -175.7238 5.8476 36.6563 -146.4367 179.9675 -0.1145 -0.0602 179.8579 -179.9672 0.0 0.0604 180.0276 0.0621 -179.866 -179.8666 0.2054 -0.0619 179.885 179.8655 -0.1876 -178.3052 0.2139 1.7692 -179.7117 -0.001 179.9272 -179.9201 0.008 0.0008 -179.9446 -179.9668 0.0878 178.2074 0.5034 1.3322 -176.3718 -179.1421 1.2922 -2.0831 178.3512 0.1372 -179.1917 177.8343 -1.4946 1.3681 -179.2202 -179.0805 0.3312 -0.8797 -179.8698 178.4473 -0.5427 0.1301 179.1195 -179.2799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,5,6,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s1;s1;s2s4;s2;s12;s12;s13;s14;s15s16;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.490233 0.000000 1.419764 5.097786 0.000000 4.246181 2.405163 2.830913 0.000000 2.463380 4.834848 1.418182 2.433403 0.000000 2.465014 4.263664 1.416188 2.433447 2.436200 0.000000 3.730355 3.665540 2.436032 1.406959 1.389151 2.797654 0.000000 3.732485 2.875228 2.435876 1.406885 2.798443 1.390076 2.421005 0.000000 1.488194 7.481876 2.481117 5.123850 2.874367 3.773699 4.258900 4.907924 0.000000 1.488114 7.123429 2.481172 5.124907 3.778204 2.871075 4.910651 4.257752 2.465410 0.000000 5.717749 1.297663 4.303131 1.472452 3.769822 3.791066 2.486030 2.517301 6.554506 6.567878 0.000000 7.902195 1.428427 6.502236 3.740346 6.133568 5.690325 4.869577 4.300847 8.854598 8.551290 2.384315 0.000000 8.616277 2.479712 7.232632 4.459158 6.730776 6.531491 5.418721 5.170156 9.533780 9.388786 3.064422 1.407735 0.000000 8.759879 2.427395 7.375155 4.725928 7.096993 6.474240 5.883003 5.118522 9.713321 9.268957 3.480434 1.409118 2.442818 0.000000 10.007983 3.742749 8.620082 5.831564 8.099668 7.894394 6.767476 6.521349 10.915979 10.759543 4.407813 2.422007 1.396715 2.804879 0.000000 10.128451 3.706668 8.736431 6.033305 8.400306 7.845917 7.137612 6.479262 11.068548 10.654357 4.700723 2.420872 2.803851 1.394405 2.422166 0.000000 10.694736 4.222591 9.292530 6.502947 8.846045 8.474787 7.523283 7.084987 11.619055 11.336641 5.079005 2.797275 2.425556 2.426227 1.397853 1.400267 0.000000 2.704516 5.778325 2.179795 3.411436 1.087266 3.428309 2.141997 3.885597 2.534437 4.138313 4.627543 7.010949 7.521564 7.991913 8.864975 9.259945 9.653001 0.000000 2.710904 4.909642 2.179887 3.410204 3.429863 1.087462 3.884960 2.140563 4.135488 2.530173 4.656349 6.307217 7.199111 6.983633 8.525892 8.345555 9.037102 4.341299 0.000000 4.602954 3.983483 3.419696 2.167384 2.143947 3.888490 1.090846 3.412927 4.884540 5.875136 2.693539 4.962682 5.336487 6.005337 6.608389 7.150128 7.415330 2.452087 4.975805 0.000000 4.616068 2.565031 3.427717 2.163608 3.893296 2.155723 3.412318 1.094873 5.880306 4.894230 2.735067 3.901356 4.864173 4.576103 6.138280 5.914161 6.587213 4.980418 2.463137 4.317089 0.000000 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32 H 1S 2S 33 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15929 0.83097 0.82337 0.76137 0.92832 0.96166 1.14447 0.08170 0.11838 0.35924 1.15966 0.83039 0.87331 0.77485 0.95236 1.05186 0.94055 -0.02346 0.27712 0.26934 1.17443 0.81403 0.77035 0.31382 0.83552 0.92139 0.81038 -0.10679 -0.14311 0.13318 1.17430 0.81397 0.75421 0.40460 0.90691 0.90193 0.82394 -0.12736 -0.23860 0.12746 1.17428 0.81406 0.74570 0.52494 0.93407 0.89964 0.81882 0.09575 0.12264 0.23865 1.17429 0.81404 0.74694 0.52475 0.92647 0.90221 0.82120 0.04347 0.15338 0.24502 1.17437 0.81397 0.75196 0.55733 0.93402 0.90860 0.78087 0.10609 0.15753 0.23290 1.17437 0.81393 0.75255 0.57561 0.93918 0.91071 0.76849 0.11018 0.15959 0.20487 1.17426 0.81434 0.73398 0.70363 0.88692 0.84571 0.95157 0.17833 0.13626 0.21642 1.17426 0.81434 0.73385 0.70448 0.92925 0.86510 0.89022 0.20766 0.14647 0.17841 1.17446 0.81397 0.77171 0.53648 0.91858 0.88632 0.77027 0.05507 0.26084 0.21820 1.17440 0.81403 0.76841 0.36267 0.84788 0.79003 0.94349 -0.09124 0.20259 -0.11378 1.17434 0.81408 0.75200 0.51820 0.92854 0.78363 0.92429 0.06804 0.25948 0.15995 1.17436 0.81406 0.75303 0.53285 0.92510 0.77472 0.93007 0.06727 0.24108 0.18569 1.17439 0.81412 0.75622 0.50663 0.92383 0.75786 0.93788 0.00668 0.24496 0.09356 1.17439 0.81414 0.75697 0.50002 0.92685 0.75702 0.93582 0.00900 0.24557 0.08456 1.17437 0.81417 0.75372 0.51554 0.94095 0.77320 0.91246 0.15210 0.24636 -0.02458 0.52030 0.25804 0.52003 0.25433 0.51886 0.25321 0.51152 0.21522 0.51413 0.25251 0.51291 0.25997 0.51282 0.25919 0.51295 0.26025 0.51370 0.25077 0.51284 0.25915 0.51621 0.25836 0.51842 0.23380 0.51621 0.23150 0.51956 0.25412 0.51961 0.25266 0.52004 0.25069 4.1437 1.1557 0.1015 4.3030 -72.1449 -98.7268 -97.9980 -1.1167 4.5078 -5.2374 17.4783 -9.1035 -8.3748 -1.1167 4.5078 -5.2374 84.3113 -3.9892 15.5145 24.3834 3.6549 23.4317 -36.5623 0.2188 1.3789 -9.6169 -7703.4332 -474.5449 -435.5354 -9.9371 99.5698 -23.3560 78.3532 31.9335 91.8660 -1637.7429 -1532.6948 -161.8209 -37.9084 7.9558 7.1311 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 0 208.17389999999995 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,5,6,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s1;s1;s2s4;s2;s12;s12;s13;s14;s15s16;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.555406 0.000000 1.395757 5.184109 0.000000 4.275801 2.439760 2.880049 0.000000 2.465613 4.904755 1.433805 2.467826 0.000000 2.466970 4.329469 1.437474 2.462655 2.457138 0.000000 3.743439 3.716624 2.464296 1.422723 1.403318 2.816557 0.000000 3.744329 2.931079 2.468569 1.425258 2.824252 1.399443 2.438134 0.000000 1.468967 7.577250 2.482358 5.173179 2.876102 3.810834 4.279410 4.950749 0.000000 1.469613 7.206308 2.484202 5.171118 3.809975 2.877243 4.948156 4.276625 2.541145 0.000000 5.738489 1.315390 4.342736 1.462817 3.799068 3.808652 2.502505 2.525572 6.596626 6.602983 0.000000 7.947710 1.419011 6.566427 3.747798 6.170215 5.745627 4.884545 4.347241 8.919858 8.622375 2.383695 0.000000 8.628438 2.507252 7.241759 4.398146 6.639004 6.601779 5.284186 5.243929 9.461942 9.435946 2.980831 1.426949 0.000000 8.880792 2.432210 7.532441 4.832488 7.278048 6.567024 6.052570 5.189523 9.941546 9.416287 3.584564 1.423612 2.452963 0.000000 10.038029 3.782842 8.649952 5.796984 8.027629 7.986712 6.658331 6.615067 10.862911 10.832693 4.361807 2.462106 1.411345 2.824662 0.000000 10.253047 3.733185 8.891826 6.129513 8.558438 7.957411 7.277307 6.571590 11.278729 10.814818 4.790538 2.460400 2.827315 1.409304 2.444931 0.000000 10.783131 4.267813 9.395948 6.543604 8.896360 8.591580 7.546124 7.192829 11.705181 11.468222 5.111847 2.850356 2.453917 2.452323 1.414888 1.416750 0.000000 2.722163 5.847740 2.199412 3.447084 1.093388 3.458190 2.157239 3.917438 2.528245 4.185973 4.659234 7.041625 7.384786 8.193253 8.742509 9.428859 9.681197 0.000000 2.718506 4.977584 2.200196 3.443208 3.456211 1.093661 3.910066 2.152845 4.181791 2.523756 4.677002 6.374314 7.329609 7.047244 8.680245 8.444372 9.182801 4.377634 0.000000 4.624621 4.026355 3.453305 2.180557 2.161988 3.914581 1.098028 3.435712 4.905791 5.923279 2.713382 4.961707 5.113634 6.199613 6.410066 7.297958 7.396667 2.467978 5.008090 0.000000 4.637379 2.601005 3.465475 2.165981 3.919244 2.173839 3.423573 1.095172 5.934004 4.921233 2.725777 3.946751 5.013560 4.575799 6.304609 5.964624 6.716306 5.012283 2.488478 4.331213 0.000000 2.143287 7.631167 2.819880 5.217898 2.866511 4.180480 4.198422 5.177917 1.108767 3.286723 6.578217 8.916095 9.301713 10.045234 10.689063 11.337350 11.637189 2.324550 4.675374 4.686514 6.197234 0.000000 2.108952 8.558930 3.387168 6.188903 3.961122 4.575880 5.363078 5.827211 1.101144 2.575036 7.630850 9.924086 10.504673 10.907649 11.910446 12.263436 12.730717 3.616213 4.730100 6.006932 6.744898 1.786506 0.000000 2.143516 7.622730 2.819204 5.217063 2.867613 4.177930 4.198874 5.175636 1.108982 3.281434 6.578182 8.927733 9.470911 9.925272 10.848337 11.241351 11.669031 2.326979 4.672043 4.687299 6.193987 1.793647 1.787197 0.000000 2.108968 8.285705 3.388052 6.187295 4.574534 3.962230 5.825551 5.360650 2.574447 1.101203 7.635318 9.700913 10.485003 10.509227 11.887302 11.907580 12.548411 4.734111 3.611916 6.732302 6.022425 3.349952 2.131603 3.345392 0.000000 2.143947 7.079276 2.822692 5.215538 4.180464 2.867759 5.174953 4.194714 3.286414 1.108614 6.588375 8.471940 9.263218 9.265445 10.644249 10.647001 11.282800 4.680339 2.319619 6.188990 4.702695 3.766939 3.349718 4.166016 1.786604 0.000000 2.144333 7.071865 2.821921 5.214434 4.177193 2.869523 5.171989 4.195490 3.281561 1.108717 6.587992 8.485438 9.432880 9.137802 10.803969 10.546893 11.316533 4.675274 2.325247 6.184721 4.704216 4.166284 3.346201 3.753694 1.786581 1.793481 0.000000 6.287684 2.123050 4.915668 2.186161 4.070277 4.648325 2.668609 3.488471 6.945356 7.311611 1.112648 2.652823 2.775057 3.935232 4.073797 4.930468 4.994817 4.731046 5.603847 2.405685 3.820500 6.821489 8.023184 6.823630 8.291526 7.367724 7.367551 0.000000 8.181211 2.763017 6.818786 4.080217 6.099653 6.343438 4.759494 5.071855 8.908587 9.084023 2.793499 2.188100 1.096618 3.447575 2.177276 3.923316 3.445538 6.760260 7.152814 4.486171 5.034295 8.639916 9.962773 8.945310 10.094806 8.907283 9.202559 2.384497 0.000000 8.617837 2.614102 7.326302 4.842837 7.245883 6.252692 6.139299 4.944635 9.759980 9.022277 3.820163 2.166346 3.436111 1.094874 3.919249 2.188630 3.452457 8.214684 6.607884 6.439948 4.208625 9.978010 10.672974 9.745603 10.113595 8.890167 8.632362 4.383505 4.340112 0.000000 10.655203 4.674836 9.280290 6.471971 8.556888 8.721164 7.187167 7.385914 11.390760 11.520006 5.072974 3.452770 2.173229 3.920893 1.096434 3.439657 2.179376 9.186487 9.462280 6.817949 7.161426 11.123337 12.451236 11.379388 12.550598 11.319650 11.570315 4.622979 2.500830 5.015348 0.000000 11.012444 4.602994 9.677295 6.994176 9.425227 8.673575 8.182451 7.316712 12.086406 11.490332 5.717630 3.450226 3.923424 2.171714 3.439601 1.096119 2.181490 10.320442 9.075927 8.250375 6.624717 12.210175 13.044973 12.035705 12.584822 11.325795 11.140416 5.920225 5.019332 2.521246 4.347476 0.000000 11.874999 5.363261 10.486683 7.629232 9.963148 9.686074 8.601912 8.287375 12.783714 12.562514 6.190192 3.945984 3.446299 3.445238 2.182792 2.185196 1.095631 10.725092 10.268149 8.403172 7.796020 12.698429 13.814509 12.736039 13.643141 12.367626 12.407040 6.013684 4.349449 4.361212 2.513183 2.517070 0.000000 1.9872152 0.1470299 0.1391554 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7587 LenP2D= 24651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.37D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -689.474808931226 -689.564251915828 -0.089442984601 -689.704318136486 -0.140066220659 -689.708115749924 -0.003797613437 -689.726548910026 -0.018433160102 -689.729217507594 -0.002668597568 -689.729369685651 -0.000152178057 -689.729388038534 -0.000018352883 -689.729391317976 -0.000003279442 -689.729367433059 0.000023884917 -689.729367587341 -0.000000154282 -689.729367637466 -0.000000050125 -689.729367756999 -0.000000119533 -689.729367779631 -0.000000022632 -689.729367780756 -0.000000001126 -689.729367780871 -0.000000000115 -689.729367780867 0.000000000005 -689.729367781 17 6.866225110673e+02 -3.676736304568e+03 1.263216143759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63025805e+00 4.54675700e-01 3.99330241e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007210536 0.007140461 0.019596618 -0.016907615 -0.002264723 0.006032640 0.017041198 -0.003120361 -0.009707169 -0.016325726 0.005678868 -0.003588155 0.005775948 0.004034135 -0.000794056 -0.000587198 -0.005091259 0.002934073 -0.001792875 0.004995285 -0.002043639 -0.003592925 -0.009940304 0.005696835 -0.001504217 -0.004969794 -0.013907703 -0.001971688 -0.006337227 -0.013165961 0.018524203 -0.001139716 -0.002387586 0.020699784 -0.003906816 0.002254243 0.002886497 0.001622227 -0.004120365 0.002017498 -0.002301449 0.004358088 -0.004965947 0.001934692 -0.008896954 -0.005154327 0.000779320 0.009158787 -0.011374393 0.000415103 -0.000551787 0.000727218 0.002897508 -0.000865805 0.000078432 -0.002616744 0.001556180 -0.002409202 0.003588237 -0.001538085 -0.001751660 0.001465855 -0.000473057 0.002597744 -0.000672588 0.001619313 -0.000064193 -0.001651826 0.000496994 -0.001746989 0.002556751 0.005774009 0.000415758 0.001597094 -0.000868884 0.002641824 0.001012285 0.000938220 -0.001700764 0.002794791 0.005630651 -0.005662002 0.002812135 -0.000412418 0.004237131 -0.000513423 -0.004478691 0.003215212 -0.000958013 0.002262104 -0.002355244 0.000365543 -0.004189083 -0.002404568 -0.000047650 0.003988573 -0.005797449 -0.000158397 -0.000307929 0.020699784 0.006157009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.739407584873 -689.739506598753 -0.000099013879 -689.739505996357 0.000000602396 -689.739533428024 -0.000027431667 -689.739531770245 0.000001657779 -689.739533873900 -0.000002103656 -689.739533855928 0.000000017972 -689.739533880417 -0.000000024489 -689.739533880666 -0.000000000249 -689.739533880698 -0.000000000032 -689.739533880700 -0.000000000002 -689.739533881 11 6.861125775922e+02 -3.662112711142e+03 1.256234684956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -14.033185 -13.982037 -9.951138 -9.938201 -9.937729 -9.931608 -9.926181 -9.905600 -9.900428 -9.900220 -9.899900 -9.898574 -9.897591 -9.895932 -9.894744 -9.894108 -9.890615 -0.876046 -0.839947 -0.769384 -0.753711 -0.693552 -0.683488 -0.664061 -0.661935 -0.656517 -0.614999 -0.563538 -0.547660 -0.535396 -0.521675 -0.495423 -0.477578 -0.461889 -0.440357 -0.422810 -0.419477 -0.415698 -0.400697 -0.391242 -0.378463 -0.375963 -0.372999 -0.369867 -0.362155 -0.361012 -0.347277 -0.339348 -0.328386 -0.316770 -0.306664 -0.295644 -0.292562 -0.286652 -0.251103 -0.223996 -0.217124 -0.214832 -0.182231 -0.164038 -0.072637 -0.032818 -0.026259 -0.010892 0.025518 0.062516 0.075186 0.087988 0.096465 0.109480 0.113006 0.118686 0.120905 0.128078 0.134006 0.134360 0.141877 0.148213 0.151864 0.156864 0.161793 0.170990 0.177028 0.177070 0.195692 0.200797 0.208651 0.217014 0.222310 0.226841 0.232793 0.240784 0.258607 0.269295 0.280465 0.282747 0.290016 0.297992 0.305844 0.316753 0.318333 0.319575 0.331211 0.343410 0.344040 0.344755 0.346192 0.355630 0.362659 0.363111 0.366569 0.372824 0.379553 0.392189 0.393192 0.398421 0.401569 0.410783 0.411512 0.416204 0.421110 0.426544 0.428666 0.439176 0.443284 0.454858 0.459684 0.471043 0.474163 0.494956 0.503410 0.508088 0.522131 0.550993 0.568414 0.580868 0.604904 0.613963 0.624283 0.632746 0.643175 0.648957 0.660146 0.663307 0.672924 0.687744 0.701177 0.725717 0.752991 0.756022 0.814947 0.832617 0.877818 0.906710 0.916838 0.925094 0.930603 0.944257 0.967500 0.977367 0.988763 1.004498 1.014694 1.043146 1.047634 1.048419 1.076973 1.091400 1.091982 1.102466 1.121722 1.122983 1.138331 1.168758 1.184485 1.241985 1.281536 1.302223 1.308027 1.317504 1.397742 1.467970 1.484051 1.539513 1.547727 22.283948 22.350793 22.517907 22.542368 22.552285 22.561722 22.565766 22.580522 22.608164 22.644211 22.679766 22.688475 22.752465 22.780279 22.791515 31.542841 31.580519 22.047395 22.045609 15.957324 15.957805 15.957837 15.954524 15.956169 15.954611 15.954502 15.953894 15.954490 15.954313 15.956072 15.956164 15.955023 15.956380 15.954811 1.831916 1.894204 1.518734 1.554667 1.628265 1.475504 1.606994 1.569656 1.681438 1.599128 1.647838 1.418800 1.464838 1.555633 1.327084 1.265095 1.169190 1.314187 1.004436 1.394330 1.406103 1.186436 1.346516 1.327074 1.164316 0.996143 1.471814 1.215231 1.269068 1.183002 1.133490 1.204129 1.278009 1.426537 1.254897 1.400774 1.272569 1.285838 1.135366 1.360151 1.214462 1.642755 1.532742 1.570767 1.365630 1.369484 1.558076 1.675247 1.453890 1.135763 1.205078 1.089693 1.292897 1.598951 1.315560 1.626660 1.313796 0.718547 1.242139 1.132982 1.235755 1.231801 1.148110 1.363917 1.288657 1.332357 1.375106 1.241046 1.505909 1.571169 1.316008 1.423274 0.906058 1.453864 1.426235 1.322461 1.411638 1.718538 1.352039 1.352162 1.495344 1.523109 2.305326 1.052366 1.339611 1.874367 1.738589 1.337538 1.544081 1.423551 1.808115 1.499149 1.523137 1.650513 1.653780 1.968536 1.605557 2.084586 1.599638 1.799622 1.577852 1.545444 1.865118 1.752080 1.497860 1.876782 2.304976 2.297464 2.082678 2.125129 2.145413 1.961875 1.877140 1.908277 1.926819 1.772209 2.002689 2.361155 2.687893 2.240312 2.175676 2.420108 2.949161 3.093249 1.898737 2.030787 2.224341 1.822010 2.910413 2.433543 2.404686 2.310668 2.431026 2.436183 2.942364 2.564589 2.923386 2.865105 2.870528 2.936896 2.877849 2.927643 2.914188 2.887936 2.779325 2.670528 2.950862 2.640441 2.965825 2.950161 2.949244 2.565656 2.791584 2.722140 2.709849 2.578012 2.516305 2.709766 2.644829 2.751530 2.654619 2.706072 2.712409 2.821335 3.086342 2.908335 3.973187 3.979606 57.411164 57.410174 57.391590 57.413549 57.408798 57.394462 57.405797 57.406509 57.398931 57.391340 57.395779 57.391847 57.400613 57.380742 57.381239 80.069790 80.067337 6.861125775922D+02 PT1874.600S 2017-12-18T17:12:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.168767 -0.105981 0.476812 0.458643 -0.368537 -0.351776 -0.417638 -0.409479 -0.641426 -0.644042 -0.405898 0.301522 -0.382545 -0.398231 -0.216140 -0.204344 -0.258283 0.221653 0.225643 0.227929 0.273260 0.233355 0.227123 0.227996 0.226802 0.235528 0.228010 0.225423 0.247784 0.252292 0.226319 0.227728 0.229263 0.00000 -9.93161 -9.92618 -9.90560 -9.90043 -9.90022 -9.89990 -9.89857 -9.89759 -9.89593 -9.89474 -9.89411 -9.89062 -0.87605 -0.83995 -0.76938 -0.75371 -0.69355 -0.68349 -0.66406 -0.66194 -0.65652 -0.61500 -0.56354 -0.54766 -0.53540 -0.52168 -0.49542 -0.47758 -0.46189 -0.44036 -0.42281 -0.41948 -0.41570 -0.40070 -0.39124 -0.37846 -0.37596 -0.37300 -0.36987 -0.36216 -0.36101 -0.34728 -0.33935 -0.32839 -0.31677 -0.30666 -0.29564 -0.29256 -0.28665 -0.25110 -0.22400 -0.21712 -0.21483 -0.18223 -0.16404 -0.07264 -0.03282 -0.02626 -0.01089 0.02552 0.06252 0.07519 0.08799 0.09647 0.10948 0.11301 0.11869 0.12091 0.12808 0.13401 0.13436 0.14188 0.14821 0.15186 0.15686 0.16179 0.17099 0.17703 0.17707 0.19569 0.20080 0.20865 0.21701 0.22231 0.22684 0.23279 0.24078 0.25861 0.26929 0.28047 0.28275 0.29002 0.29799 0.30584 0.31675 0.31833 0.31958 0.33121 0.34341 0.34404 0.34476 0.34619 0.35563 0.36266 0.36311 0.36657 0.37282 0.37955 0.39219 0.39319 0.39842 0.40157 0.41078 0.41151 0.41620 0.42111 0.42654 0.42867 0.43918 0.44328 0.45486 0.45968 0.47104 0.47416 0.49496 0.50341 0.50809 0.52213 0.55099 0.56841 0.58087 0.60490 0.61396 0.62428 0.63275 0.64317 0.64896 0.66015 0.66331 0.67292 0.68774 0.70118 0.72572 0.75299 0.75602 0.81495 0.83262 0.87782 0.90671 0.91684 0.92509 0.93060 0.94426 0.96750 0.97737 0.98876 1.00450 1.01469 1.04315 1.04763 1.04842 1.07697 1.09140 1.09198 1.10247 1.12172 1.12298 1.13833 1.16876 1.18448 1.24199 1.28154 1.30222 1.30803 1.31750 1.39774 1.46797 1.48405 1.53951 1.54773 22.28395 22.35079 22.51791 22.54237 22.55228 22.56172 22.56577 22.58052 22.60816 22.64421 22.67977 22.68847 22.75247 22.78028 22.79151 31.54284 31.58052 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 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0.13448 0.18729 1.17446 0.81399 0.76955 0.53877 0.91918 0.87508 0.77599 0.04465 0.26018 0.22684 1.17442 0.81407 0.76822 0.36841 0.85134 0.80035 0.91873 -0.06894 0.17224 -0.06168 1.17438 0.81409 0.75181 0.52994 0.92318 0.78270 0.90961 0.06875 0.25321 0.15006 1.17440 0.81406 0.75398 0.54935 0.91745 0.77997 0.91117 0.04712 0.23337 0.20049 1.17442 0.81414 0.75535 0.52419 0.91468 0.77210 0.91476 -0.00010 0.23673 0.11409 1.17442 0.81417 0.75630 0.51372 0.92106 0.77292 0.90850 0.02574 0.22964 0.08810 1.17441 0.81419 0.75397 0.53007 0.93402 0.78042 0.88987 0.14828 0.22243 0.00707 0.51800 0.24513 0.51787 0.24487 0.51573 0.26236 0.51127 0.21792 0.51063 0.25242 0.51329 0.26846 0.51054 0.25263 0.51330 0.26912 0.51063 0.25120 0.51058 0.25132 0.51432 0.27271 0.51544 0.24631 0.51350 0.23794 0.51633 0.26300 0.51636 0.26043 0.51614 0.25919 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.150027 -0.095268 0.409778 0.465131 -0.361702 -0.337873 -0.398771 -0.405134 -0.646063 -0.646545 -0.398667 0.262849 -0.357731 -0.381359 -0.220373 -0.204582 -0.254741 0.236875 0.237266 0.221906 0.270805 0.236948 0.218253 0.236826 0.217584 0.238167 0.238105 0.212973 0.238254 0.248568 0.220670 0.223209 0.224667 0.00000 2.08473516e+00 3.05383855e-01 -2.65317807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2989 0.7762 -0.6744 5.3977 -65.5396 -99.5004 -98.0877 -2.7191 1.3526 -7.5235 22.1696 -11.7912 -10.3785 -2.7191 1.3526 -7.5235 128.8209 -6.5375 0.3826 20.3992 -6.9696 3.3514 -26.4388 -3.1591 -1.5720 -2.4477 -7564.2351 -479.9983 -456.9193 -51.5574 9.7574 -20.1730 127.5641 14.0866 122.1599 -1657.0203 -1560.1941 -153.5645 -74.3555 4.1589 -3.4360 0 -689.7395339 5.692E-9 9.446E-5 16.4825821,-8.7664497,-7.7161324,-2.0216192,1.0056553,-5.5935424 C01 [X(C15H16N2)] 2.0847352 0.3053839 -0.2653178 @ -0.000264847 0.000040077 0.000039988 -0.000277149 -0.000114028 -0.000033938 0.000253086 0.000008756 -0.000014189 -0.000301110 0.000038364 -0.000046322 -0.000090483 -0.000052749 0.000035035 -0.000161056 0.000027674 -0.000035561 0.000092523 -0.000026115 -0.000009596 0.000171989 -0.000041102 0.000033334 0.000051689 -0.000023646 0.000075708 0.000069924 0.000034023 -0.000004897 0.000319180 0.000200288 -0.000039179 0.000281583 -0.000063254 0.000268550 -0.000256594 0.000085281 -0.000180308 0.000045284 0.000028032 -0.000092021 0.000128972 -0.000028373 0.000006550 -0.000012635 0.000027544 -0.000073064 0.000009459 -0.000029621 0.000050374 -0.000007262 0.000008042 -0.000018698 -0.000023019 -0.000002751 0.000015447 0.000015159 -0.000002238 0.000006593 -0.000001596 -0.000019132 0.000001565 -0.000049744 0.000005942 -0.000037781 0.000005239 0.000004439 0.000003998 0.000014809 -0.000025515 -0.000011120 -0.000005622 -0.000014495 -0.000015807 0.000011498 0.000013104 -0.000003953 -0.000004742 -0.000006183 -0.000012773 -0.000050656 -0.000042035 0.000008457 0.000034996 -0.000035348 0.000039781 -0.000041209 -0.000002217 0.000015111 0.000017357 0.000009074 0.000018302 0.000006890 -0.000003823 -0.000016496 0.000018086 0.000001987 0.000026912 208.17389999999995 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,5,6,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s1;s1;s2s4;s2;s12;s12;s13;s14;s15s16;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000234157 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,5,6,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s1;s1;s2s4;s2;s12;s12;s13;s14;s15s16;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25882.inp" -scrdir="/scratch/" chk=000234157-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234157 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000320 0.000094 0.039184 0.011751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.718225e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.0259307522 202 472 202 60 60 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 33 33 33 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 0 208.17389999999995 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,5,6,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s1;s1;s2s4;s2;s12;s12;s13;s14;s15s16;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.555406 0.000000 1.395757 5.184108 0.000000 4.275802 2.439760 2.880049 0.000000 2.465613 4.904755 1.433805 2.467826 0.000000 2.466969 4.329469 1.437473 2.462655 2.457137 0.000000 3.743440 3.716625 2.464296 1.422724 1.403318 2.816557 0.000000 3.744329 2.931079 2.468569 1.425257 2.824252 1.399444 2.438134 0.000000 1.468968 7.577250 2.482358 5.173180 2.876101 3.810834 4.279410 4.950749 0.000000 1.469613 7.206308 2.484201 5.171118 3.809974 2.877242 4.948156 4.276625 2.541144 0.000000 5.738489 1.315390 4.342735 1.462816 3.799068 3.808652 2.502505 2.525571 6.596626 6.602983 0.000000 7.947710 1.419011 6.566426 3.747798 6.170215 5.745627 4.884545 4.347241 8.919858 8.622375 2.383695 0.000000 8.628438 2.507252 7.241758 4.398145 6.639004 6.601779 5.284185 5.243928 9.461941 9.435945 2.980830 1.426949 0.000000 8.880793 2.432210 7.532441 4.832488 7.278049 6.567025 6.052570 5.189524 9.941546 9.416287 3.584564 1.423612 2.452963 0.000000 10.038029 3.782842 8.649951 5.796984 8.027630 7.986712 6.658331 6.615067 10.862911 10.832693 4.361807 2.462106 1.411346 2.824661 0.000000 10.253047 3.733184 8.891826 6.129512 8.558438 7.957411 7.277307 6.571590 11.278728 10.814818 4.790538 2.460401 2.827316 1.409303 2.444931 0.000000 10.783131 4.267813 9.395947 6.543604 8.896360 8.591580 7.546124 7.192829 11.705181 11.468222 5.111847 2.850356 2.453918 2.452323 1.414887 1.416750 0.000000 2.722163 5.847740 2.199412 3.447085 1.093388 3.458189 2.157239 3.917438 2.528244 4.185972 4.659234 7.041625 7.384786 8.193254 8.742510 9.428859 9.681197 0.000000 2.718506 4.977584 2.200195 3.443207 3.456211 1.093661 3.910066 2.152844 4.181791 2.523756 4.677002 6.374313 7.329608 7.047244 8.680245 8.444371 9.182801 4.377634 0.000000 4.624621 4.026355 3.453304 2.180558 2.161988 3.914581 1.098028 3.435712 4.905791 5.923278 2.713382 4.961707 5.113633 6.199614 6.410067 7.297958 7.396667 2.467977 5.008090 0.000000 4.637379 2.601004 3.465474 2.165980 3.919244 2.173840 3.423573 1.095172 5.934004 4.921234 2.725777 3.946751 5.013559 4.575799 6.304608 5.964623 6.716306 5.012283 2.488478 4.331213 0.000000 2.143287 7.631168 2.819881 5.217898 2.866510 4.180480 4.198422 5.177918 1.108767 3.286723 6.578217 8.916095 9.301713 10.045234 10.689063 11.337350 11.637189 2.324549 4.675375 4.686514 6.197235 0.000000 2.108953 8.558931 3.387168 6.188904 3.961122 4.575880 5.363079 5.827212 1.101145 2.575036 7.630850 9.924086 10.504673 10.907650 11.910447 12.263436 12.730717 3.616213 4.730101 6.006932 6.744899 1.786506 0.000000 2.143515 7.622730 2.819204 5.217063 2.867612 4.177929 4.198873 5.175636 1.108981 3.281433 6.578181 8.927733 9.470910 9.925272 10.848336 11.241350 11.669030 2.326979 4.672043 4.687298 6.193987 1.793646 1.787196 0.000000 2.108968 8.285706 3.388053 6.187296 4.574534 3.962230 5.825551 5.360650 2.574448 1.101204 7.635318 9.700913 10.485002 10.509227 11.887303 11.907580 12.548411 4.734111 3.611916 6.732302 6.022426 3.349952 2.131604 3.345392 0.000000 2.143947 7.079276 2.822692 5.215538 4.180464 2.867759 5.174954 4.194715 3.286414 1.108615 6.588375 8.471940 9.263217 9.265446 10.644249 10.647001 11.282801 4.680339 2.319620 6.188990 4.702695 3.766940 3.349719 4.166016 1.786604 0.000000 2.144332 7.071866 2.821921 5.214434 4.177193 2.869523 5.171989 4.195491 3.281561 1.108717 6.587992 8.485438 9.432879 9.137802 10.803969 10.546893 11.316533 4.675273 2.325248 6.184720 4.704216 4.166284 3.346201 3.753693 1.786581 1.793481 0.000000 6.287684 2.123051 4.915667 2.186161 4.070277 4.648325 2.668608 3.488470 6.945355 7.311610 1.112647 2.652823 2.775056 3.935232 4.073797 4.930469 4.994817 4.731046 5.603846 2.405685 3.820499 6.821489 8.023184 6.823629 8.291526 7.367724 7.367551 0.000000 8.181211 2.763017 6.818785 4.080216 6.099653 6.343438 4.759494 5.071855 8.908587 9.084023 2.793499 2.188100 1.096619 3.447576 2.177277 3.923316 3.445538 6.760260 7.152814 4.486171 5.034294 8.639916 9.962772 8.945309 10.094806 8.907283 9.202559 2.384497 0.000000 8.617837 2.614102 7.326301 4.842837 7.245884 6.252692 6.139299 4.944635 9.759980 9.022277 3.820164 2.166346 3.436111 1.094874 3.919249 2.188630 3.452457 8.214684 6.607883 6.439948 4.208625 9.978010 10.672974 9.745602 10.113595 8.890167 8.632362 4.383505 4.340113 0.000000 10.655203 4.674836 9.280290 6.471971 8.556888 8.721164 7.187167 7.385914 11.390760 11.520006 5.072974 3.452770 2.173229 3.920893 1.096434 3.439657 2.179376 9.186487 9.462280 6.817950 7.161425 11.123337 12.451236 11.379387 12.550599 11.319650 11.570315 4.622980 2.500830 5.015348 0.000000 11.012444 4.602993 9.677294 6.994175 9.425227 8.673575 8.182451 7.316711 12.086406 11.490331 5.717630 3.450226 3.923424 2.171713 3.439600 1.096119 2.181490 10.320442 9.075926 8.250375 6.624716 12.210175 13.044973 12.035705 12.584822 11.325795 11.140416 5.920225 5.019332 2.521246 4.347476 0.000000 11.874999 5.363261 10.486683 7.629232 9.963149 9.686075 8.601913 8.287375 12.783714 12.562514 6.190192 3.945984 3.446299 3.445238 2.182792 2.185196 1.095632 10.725092 10.268149 8.403172 7.796019 12.698430 13.814509 12.736039 13.643142 12.367627 12.407040 6.013685 4.349450 4.361213 2.513183 2.517070 0.000000 C15H16N2 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 0 208.17389999999995 AuxInfo=1/0/N:9,10,17,15,16,13,14,7,8,5,6,11,4,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:33NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s1;s1;s2s4;s2;s12;s12;s13;s14;s15s16;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9872155 0.1470299 0.1391554 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= 9045 NPrTT= 46158 LenC2= 7587 LenP2D= 24651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.37D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -689.493800716924 -689.572469301542 -0.078668584617 -689.697161355060 -0.124692053519 -689.375249700428 0.321911654633 -689.700739050131 -0.325489349704 -689.738767534505 -0.038028484373 -689.739359130442 -0.000591595937 -689.739443884918 -0.000084754476 -689.739449618544 -0.000005733626 -689.739453080054 -0.000003461510 -689.739516475109 -0.000063395056 -689.739516595977 -0.000000120868 -689.739516585287 0.000000010690 -689.739516732307 -0.000000147020 -689.739516746999 -0.000000014692 -689.739516747163 -0.000000000164 -689.739516747269 -0.000000000106 -689.739516747279 -0.000000000009 -689.739516747 18 6.861126971393e+02 -3.662113097161e+03 1.256234952522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389188. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.58D+03 3.60D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 3.47D+02 4.79D+00. 99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.41D+00 1.62D-01. 99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 4.89D-04 2.67D-03. 67 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 4.62D-08 2.74D-05. 9 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 6.21D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 1.33D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.947 -2.129 159.868 1.636 -5.311 89.500 788.774 -18.449 332.183 3.607 -14.211 146.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665S 2017-12-18T17:19:48.000+01:00 -14.03319 -13.98203 -9.95113 -9.93820 -9.93773 -9.93160 -9.92617 -9.90560 -9.90043 -9.90022 -9.89990 -9.89858 -9.89759 -9.89592 -9.89473 -9.89410 -9.89061 -0.87605 -0.83994 -0.76938 -0.75371 -0.69355 -0.68349 -0.66406 -0.66194 -0.65651 -0.61500 -0.56353 -0.54766 -0.53539 -0.52167 -0.49542 -0.47758 -0.46189 -0.44036 -0.42281 -0.41947 -0.41570 -0.40070 -0.39124 -0.37846 -0.37597 -0.37300 -0.36987 -0.36215 -0.36101 -0.34728 -0.33935 -0.32838 -0.31676 -0.30666 -0.29564 -0.29256 -0.28665 -0.25110 -0.22400 -0.21712 -0.21483 -0.18223 -0.16404 -0.07263 -0.03282 -0.02626 -0.01089 0.02552 0.06252 0.07519 0.08799 0.09646 0.10949 0.11301 0.11869 0.12091 0.12807 0.13400 0.13436 0.14189 0.14821 0.15187 0.15686 0.16180 0.17100 0.17703 0.17707 0.19570 0.20078 0.20865 0.21701 0.22232 0.22687 0.23279 0.24079 0.25864 0.26928 0.28046 0.28275 0.29003 0.29805 0.30585 0.31675 0.31834 0.31957 0.33121 0.34344 0.34403 0.34474 0.34618 0.35563 0.36267 0.36314 0.36658 0.37284 0.37957 0.39221 0.39322 0.39843 0.40156 0.41079 0.41151 0.41622 0.42119 0.42656 0.42867 0.43918 0.44331 0.45486 0.45969 0.47105 0.47416 0.49496 0.50343 0.50810 0.52214 0.55102 0.56841 0.58087 0.60490 0.61396 0.62427 0.63275 0.64319 0.64896 0.66016 0.66329 0.67293 0.68774 0.70118 0.72575 0.75298 0.75603 0.81495 0.83262 0.87784 0.90671 0.91684 0.92509 0.93061 0.94426 0.96750 0.97736 0.98876 1.00446 1.01468 1.04320 1.04762 1.04842 1.07699 1.09139 1.09198 1.10247 1.12171 1.12298 1.13834 1.16877 1.18447 1.24200 1.28153 1.30222 1.30803 1.31750 1.39775 1.46796 1.48408 1.53953 1.54773 22.28395 22.35080 22.51791 22.54237 22.55229 22.56172 22.56578 22.58052 22.60817 22.64422 22.67978 22.68848 22.75247 22.78029 22.79151 31.54284 31.58052 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.150116 -0.095346 0.409816 0.465069 -0.361617 -0.337815 -0.398793 -0.405108 -0.646060 -0.646560 -0.398663 0.262959 -0.357783 -0.381405 -0.220380 -0.204588 -0.254702 0.236822 0.237281 0.221902 0.270819 0.236945 0.218255 0.236817 0.217584 0.238182 0.238108 0.213012 0.238278 0.248564 0.220665 0.223217 0.224640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C C C C C C C -0.150116 -0.095346 0.409816 0.465069 -0.124795 -0.100534 -0.176891 -0.134289 0.045957 0.047314 -0.185651 0.262959 -0.119505 -0.132841 0.000285 0.018630 -0.030062 0.00000 2.08621036e+00 -3.96635964e-01 -2.58168037e-02 4.28946566e+02 -2.12929916e+00 1.59868310e+02 1.63559519e+00 -5.31125077e+00 8.95002859e+01 -9.8165 -3.1518 -0.0006 -0.0001 0.0004 4.6446 34.7184 36.2484 52.9916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6450 36.2247 52.9693 77.0909 92.2156 112.4260 143.8683 171.2843 195.9587 212.3223 249.7518 259.0725 310.1007 378.4109 396.0886 409.9468 427.0919 453.3665 485.1045 513.4054 521.1820 539.1026 605.2371 613.2229 633.3406 695.6617 718.9922 739.3192 767.5824 805.9809 814.3613 829.2371 835.8355 857.4175 906.7853 940.1085 941.0117 965.8600 975.3417 983.6347 985.6413 989.7019 995.1176 1019.7456 1056.5697 1078.2437 1106.6154 1110.7937 1125.6628 1161.3611 1165.7667 1169.5940 1183.1282 1198.7669 1257.9391 1261.6713 1304.4571 1317.4450 1355.8580 1365.5290 1375.6629 1392.7107 1429.8740 1437.0288 1447.7663 1459.5708 1464.6746 1473.2407 1476.4161 1491.8156 1505.3927 1532.0699 1550.7058 1574.6011 1582.9029 1614.9970 1633.7292 2930.8888 2943.9113 2951.5103 3010.6697 3014.5450 3098.6841 3108.2098 3113.0433 3118.4921 3127.4668 3139.9518 3145.0506 3153.3491 3162.7453 3165.9714 3167.9336 4.2855 3.6558 4.6371 2.3288 4.2472 1.5805 3.9203 2.5834 1.1897 4.0687 2.6811 3.3881 4.0132 3.6531 3.7266 2.9163 3.0110 4.5522 3.7916 3.9708 2.9508 2.5654 5.7425 6.3609 7.0533 1.8473 4.5242 3.1202 1.9423 1.3378 5.8959 1.6452 1.2950 3.8026 1.5244 1.6157 2.2751 1.3880 1.7165 2.2619 1.4438 1.6642 2.8913 2.1233 1.4996 1.5273 1.2406 1.3211 1.4853 1.6579 1.4383 1.2216 1.2663 1.4293 2.8066 1.8011 1.4067 1.5177 2.0339 3.7382 6.0368 2.6573 1.2872 2.4215 2.6239 1.2613 1.0422 2.2610 1.0458 1.1024 1.1321 2.7517 7.1141 5.9848 5.9835 6.2006 6.4075 1.0853 1.0368 1.0393 1.0999 1.1024 1.0962 1.0943 1.0893 1.0845 1.0873 1.0934 1.0874 1.0956 1.0932 1.1005 1.0956 0.0030 0.0028 0.0077 0.0082 0.0213 0.0118 0.0478 0.0447 0.0269 0.1081 0.0985 0.1340 0.2274 0.3082 0.3445 0.2888 0.3236 0.5513 0.5257 0.6167 0.4722 0.4393 1.2394 1.4093 1.6669 0.5267 1.3780 1.0048 0.6742 0.5120 2.3037 0.6665 0.5330 1.6471 0.7385 0.8414 1.1870 0.7629 0.9621 1.2894 0.8264 0.9604 1.6869 1.3009 0.9863 1.0462 0.8951 0.9604 1.1088 1.3175 1.1516 0.9846 1.0443 1.2101 2.6166 1.6892 1.4103 1.5521 2.2030 4.1069 6.7310 3.0368 1.5505 2.9462 3.2404 1.5832 1.3173 2.8914 1.3431 1.4455 1.5116 3.8055 10.0793 8.7426 8.8331 9.5286 10.0763 5.4931 5.2944 5.3342 5.8739 5.9027 6.2017 6.2287 6.2198 6.2140 6.2659 6.3518 6.3370 6.4190 6.4431 6.4989 6.4784 1.3670 0.6671 1.1050 0.2167 0.7608 4.4719 1.0751 5.0937 0.1041 0.0487 3.2331 1.3814 6.5664 6.2290 1.2953 1.4122 0.9995 2.9937 6.6938 17.2810 1.7543 33.3761 0.1023 0.1732 0.2054 45.8147 7.8922 9.2019 52.5174 16.6604 8.5263 63.1516 3.3891 14.5321 10.1124 21.0265 12.9097 0.6118 17.1092 0.3344 0.7450 11.7106 0.2582 10.6233 26.4678 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