Gaussian 09 GINC-KIMIK2069 CBGUSER 000037046 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.12799999999987 0 1 AuxInfo=1/0/N:17,14,15,12,13,9,10,11,16,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:28O1O1O1NN2NN2NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s4s9;s9;s11;s11;s12;s13;s4s6s7;s14s15;s9;s9;s10;s10;s12;s13;s14;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12122.inp" -scrdir="/scratch/" chk=000037046.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037046 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 6 6 6 7 7 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 5 8 8 5 10 16 16 27 28 8 16 10 11 18 19 20 21 12 13 14 22 15 23 17 24 17 25 26 1.2354 1.2408 1.2409 1.3667 1.4774 1.4234 1.3891 1.0134 1.0143 1.3505 1.3196 1.5307 1.5004 1.098 1.0977 1.0984 1.0978 1.3906 1.3905 1.3949 1.0866 1.3948 1.0866 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 1 16 16 27 8 2 2 3 10 10 10 11 11 18 4 4 4 9 9 20 9 9 12 11 11 14 11 11 15 12 12 17 13 13 17 4 4 6 14 14 15 4 4 4 5 6 6 6 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 10 16 16 4 27 28 28 16 3 7 7 11 18 19 18 19 19 9 20 21 20 21 21 12 13 13 14 22 22 15 23 23 17 24 24 17 25 25 6 7 7 15 26 26 122.74 120.0567 117.079 114.6456 122.9232 121.4823 115.5839 117.0306 122.8094 118.5776 118.5936 112.1476 110.1119 110.3197 109.5534 109.4695 104.9914 111.0893 110.2227 110.7101 109.9485 110.6052 104.0502 119.6795 119.6906 120.6299 119.6868 120.9254 119.3877 119.6795 120.9184 119.402 119.9978 120.0075 119.9947 120.0022 120.0073 119.9904 115.3978 120.3463 124.2559 120.0038 119.9984 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 16 5 5 5 16 16 16 5 5 10 10 27 27 28 28 16 16 8 8 11 11 11 18 18 18 19 19 19 10 10 18 18 19 19 9 9 13 13 9 9 12 12 11 11 22 22 11 11 23 23 12 12 24 24 13 13 25 25 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 5 5 10 10 10 10 10 10 16 16 16 16 16 16 16 16 8 8 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 2 1 1 9 20 21 9 20 21 6 7 6 7 4 7 4 7 2 3 4 6 4 20 21 4 20 21 4 20 21 12 13 12 13 12 13 14 22 14 22 15 23 15 23 17 24 17 24 17 25 17 25 15 26 15 26 14 26 14 26 178.3725 -4.171 -179.9986 -87.8686 34.2555 148.8294 88.0756 -149.8002 -35.2263 -3.8771 176.0601 -179.9358 0.0013 -1.4627 178.603 179.7713 -0.1631 89.9904 -91.5672 -179.9851 -0.0538 -179.0125 58.7042 -55.6504 58.721 -63.5623 -177.9169 -56.7053 -178.9886 66.6568 -89.9731 89.9998 32.6105 -147.4166 147.2376 -32.7895 179.9879 0.1138 0.0152 -179.8589 -179.9874 -0.1217 -0.0147 179.851 -0.0059 -179.9693 179.8701 -0.0933 0.005 179.9569 -179.8628 0.0891 -0.0037 -179.9751 179.9597 -0.0117 0.0041 179.9756 -179.9477 0.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6824 LenP2D= 22567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00545 0.00597 0.00796 0.01045 0.01358 0.01618 0.01871 0.01891 0.02142 0.02156 0.02157 0.02157 0.02159 0.02169 0.02182 0.02189 0.02202 0.02796 0.04241 0.04484 0.04759 0.04910 0.05571 0.06740 0.08787 0.09421 0.12514 0.12785 0.12939 0.14926 0.15981 0.15999 0.16000 0.16000 0.16016 0.17120 0.21458 0.22001 0.22001 0.22124 0.23023 0.23566 0.24622 0.24973 0.25049 0.27155 0.29062 0.30414 0.32610 0.33836 0.33881 0.33924 0.33958 0.34288 0.35211 0.35216 0.35266 0.35269 0.35340 0.37979 0.42281 0.42723 0.43087 0.45415 0.45709 0.46481 0.46656 0.47106 0.47383 0.48583 0.49615 0.50757 0.57229 0.68488 0.75055 0.90227 1.09277 RFO step: Lambda=-1.47954536D-06. 1 2 3 0.00129280 0.00000109 0.00000000 0.00000079 0.00000018 0.00000018 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 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 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 2.39948 2.49031 2.40938 2.68388 2.79940 2.68574 2.55995 1.92988 1.94484 2.70664 2.56301 2.94137 2.87509 2.08852 2.08767 2.08625 2.07869 2.68021 2.68182 2.67071 2.07378 2.66971 2.07369 2.67245 2.07085 2.67319 2.07068 2.07062 2.14008 1.99411 2.14850 1.99759 2.08066 2.02163 2.18084 2.05802 2.15114 2.12479 2.00725 1.91711 1.90460 1.88678 1.93271 1.92947 1.89230 1.96580 1.85799 1.88143 1.92090 1.91670 1.91976 2.10911 2.09972 2.07369 2.10626 2.08553 2.09137 2.10538 2.08505 2.09273 2.09595 2.09276 2.09448 2.09674 2.09186 2.09458 2.05097 1.96667 2.26554 2.08836 2.09734 2.09748 3.13807 -0.00676 -3.11538 -1.61905 0.48766 2.54692 1.48665 -2.68982 -0.63057 -0.04702 3.09229 3.12773 -0.01614 0.00716 -3.13170 3.13897 0.00012 0.00030 3.13844 3.14007 -0.00416 -3.13654 1.07639 -1.03953 1.02485 -1.04541 3.12186 -1.02986 -3.10012 1.06715 -1.61716 1.48480 0.48773 -2.69349 2.58532 -0.59590 3.10498 -0.04440 0.00243 3.13624 -3.10525 0.04425 -0.00249 -3.13617 -0.00197 3.13571 -3.13576 0.00192 0.00209 -3.13591 3.13574 -0.00227 0.00152 3.13918 -3.13615 0.00150 -0.00158 -3.13924 3.13641 -0.00124 0.00002 -0.00023 -0.00012 -0.00032 0.00014 -0.00016 -0.00006 -0.00005 -0.00008 -0.00014 -0.00005 -0.00010 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00017 -0.00025 0.00008 -0.00044 0.00007 -0.00003 -0.00004 0.00034 0.00001 0.00026 -0.00027 0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00002 0.00002 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 -0.00034 -0.00001 0.00035 -0.00001 0.00000 0.00000 0.00012 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00005 -0.00003 -0.00002 -0.00007 0.00005 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00012 0.00027 -0.00026 -0.00005 0.00031 0.00000 -0.00014 0.00005 -0.00004 -0.00074 0.00013 -0.00007 0.00009 -0.00002 -0.00005 -0.00001 -0.00003 0.00002 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00014 0.00013 -0.00022 -0.00008 -0.00019 0.00028 0.00009 -0.00024 0.00043 -0.00019 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00005 -0.00007 0.00007 -0.00002 -0.00010 0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00015 0.00026 -0.00001 0.00000 0.00001 0.00118 0.00053 0.00028 0.00018 0.00014 0.00022 0.00045 0.00041 0.00049 -0.00045 -0.00043 -0.00070 -0.00068 -0.00046 -0.00048 -0.00040 -0.00042 -0.00063 0.00054 0.00097 0.00100 0.00062 0.00069 0.00068 0.00062 0.00069 0.00067 0.00061 0.00068 0.00067 0.00050 0.00062 0.00049 0.00061 0.00052 0.00064 0.00009 0.00016 -0.00002 0.00005 -0.00010 -0.00019 0.00002 -0.00008 0.00002 0.00007 -0.00005 0.00000 -0.00001 -0.00006 0.00008 0.00003 -0.00002 -0.00004 -0.00006 -0.00009 0.00001 0.00004 0.00006 0.00008 0.00025 -0.00033 0.00030 -0.00049 -0.00013 -0.00018 0.00010 -0.00015 -0.00009 0.00025 -0.00046 -0.00023 -0.00001 -0.00002 0.00006 0.00001 0.00004 -0.00004 -0.00005 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00037 -0.00031 -0.00011 -0.00058 0.00054 0.00008 -0.00060 0.00019 0.00051 -0.00019 -0.00032 0.00034 -0.00005 -0.00011 -0.00003 -0.00002 -0.00014 -0.00016 0.00031 0.00025 -0.00002 0.00001 -0.00039 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00045 0.00027 0.00018 -0.00001 0.00001 0.00000 0.00126 -0.00026 0.00119 0.00051 0.00059 0.00042 -0.00108 -0.00099 -0.00117 0.00023 -0.00026 0.00168 0.00120 -0.00199 -0.00141 -0.00045 0.00014 -0.00046 0.00078 -0.00171 -0.00227 -0.00071 -0.00098 -0.00048 -0.00086 -0.00113 -0.00063 -0.00060 -0.00087 -0.00038 -0.00200 -0.00194 -0.00185 -0.00180 -0.00206 -0.00201 0.00006 0.00021 0.00000 0.00015 -0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00016 -0.00014 0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00003 -0.00005 0.00000 0.00013 -0.00006 0.00004 -0.00054 0.00018 -0.00018 -0.00004 -0.00011 -0.00013 -0.00049 -0.00033 -0.00030 0.00009 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00040 -0.00045 0.00002 -0.00080 0.00045 -0.00011 -0.00033 0.00028 0.00028 0.00023 -0.00051 0.00033 -0.00006 -0.00012 -0.00002 -0.00001 -0.00013 -0.00011 0.00024 0.00032 -0.00005 -0.00008 -0.00032 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00056 0.00012 0.00044 -0.00002 0.00001 0.00001 0.00244 0.00027 0.00147 0.00069 0.00073 0.00064 -0.00063 -0.00059 -0.00068 -0.00022 -0.00069 0.00099 0.00052 -0.00245 -0.00189 -0.00085 -0.00029 -0.00109 0.00131 -0.00074 -0.00128 -0.00009 -0.00029 0.00019 -0.00024 -0.00044 0.00004 0.00001 -0.00019 0.00029 -0.00150 -0.00133 -0.00136 -0.00119 -0.00154 -0.00137 0.00015 0.00037 -0.00002 0.00020 -0.00016 -0.00022 0.00001 -0.00005 0.00001 0.00008 -0.00020 -0.00014 0.00000 -0.00002 0.00006 0.00004 0.00000 -0.00007 -0.00006 -0.00014 -0.00001 0.00006 0.00001 0.00009 2.39961 2.49025 2.40943 2.68334 2.79958 2.68556 2.55991 1.92977 1.94471 2.70615 2.56269 2.94107 2.87517 2.08848 2.08769 2.08625 2.07871 2.68019 2.68180 2.67073 2.07375 2.66971 2.07368 2.67243 2.07083 2.67317 2.07066 2.07060 2.14048 1.99366 2.14851 1.99679 2.08112 2.02152 2.18052 2.05830 2.15142 2.12503 2.00674 1.91744 1.90455 1.88666 1.93269 1.92945 1.89217 1.96569 1.85823 1.88175 1.92086 1.91662 1.91944 2.10916 2.09972 2.07365 2.10628 2.08550 2.09138 2.10541 2.08504 2.09271 2.09595 2.09276 2.09447 2.09674 2.09187 2.09457 2.05041 1.96679 2.26598 2.08834 2.09735 2.09749 3.14052 -0.00650 -3.11391 -1.61835 0.48839 2.54756 1.48603 -2.69041 -0.63124 -0.04724 3.09161 3.12872 -0.01562 0.00470 -3.13359 3.13812 -0.00017 -0.00079 3.13975 3.13933 -0.00543 -3.13663 1.07610 -1.03934 1.02461 -1.04585 3.12190 -1.02985 -3.10031 1.06744 -1.61866 1.48348 0.48637 -2.69468 2.58378 -0.59727 3.10512 -0.04404 0.00241 3.13643 -3.10541 0.04404 -0.00247 -3.13622 -0.00196 3.13579 -3.13596 0.00179 0.00209 -3.13593 3.13580 -0.00223 0.00153 3.13911 -3.13622 0.00136 -0.00159 -3.13917 3.13643 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000091 0.006088 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310283e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 6 6 6 7 7 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 5 8 8 5 10 16 16 27 28 8 16 10 11 18 19 20 21 12 13 14 22 15 23 17 24 17 25 26 1.2697 1.3178 1.275 1.4202 1.4814 1.4212 1.3547 1.0212 1.0292 1.4323 1.3563 1.5565 1.5214 1.1052 1.1047 1.104 1.1 1.4183 1.4192 1.4133 1.0974 1.4127 1.0974 1.4142 1.0958 1.4146 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 10 1 16 16 27 8 2 2 3 10 10 10 11 11 18 4 4 4 9 9 20 9 9 12 11 11 14 11 11 15 12 12 17 13 13 17 4 4 6 14 14 15 4 4 4 5 6 6 6 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 10 16 16 4 27 28 28 16 3 7 7 11 18 19 18 19 19 9 20 21 20 21 21 12 13 13 14 22 22 15 23 23 17 24 24 17 25 25 6 7 7 15 26 26 122.6177 114.2539 123.0998 114.4534 119.2131 115.8311 124.9531 117.9159 123.2512 121.7415 115.0069 109.8422 109.1257 108.1046 110.7359 110.5503 108.4205 112.6319 106.4551 107.7981 110.0597 109.8187 109.9941 120.8431 120.3053 118.8135 120.6796 119.4922 119.8267 120.6295 119.4644 119.9045 120.0888 119.9062 120.0046 120.1341 119.8548 120.0108 117.5121 112.682 129.8058 119.6542 120.1686 120.1768 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 7 10 16 5 5 5 16 16 16 5 5 10 10 27 27 28 28 16 16 8 8 11 11 11 18 18 18 19 19 19 10 10 18 18 19 19 9 9 13 13 9 9 12 12 11 11 22 22 11 11 23 23 12 12 24 24 13 13 25 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 5 5 10 10 10 10 10 10 16 16 16 16 16 16 16 16 8 8 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 2 1 1 9 20 21 9 20 21 6 7 6 7 4 7 4 7 2 3 4 6 4 20 21 4 20 21 4 20 21 12 13 12 13 12 13 14 22 14 22 15 23 15 23 17 24 17 24 17 25 17 25 15 26 15 26 14 26 14 179.7984 -0.3876 -178.498 -92.7645 27.941 145.9276 85.1789 -154.1156 -36.1289 -2.694 177.1754 179.2058 -0.9248 0.4101 -179.433 179.8498 0.0067 0.0174 179.8192 179.9127 -0.2381 -179.7106 61.6724 -59.5606 58.7195 -59.8974 178.8695 -59.0067 -177.6237 61.1433 -92.6566 85.073 27.9448 -154.3257 148.1278 -34.1427 177.902 -2.544 0.1392 179.6931 -177.9176 2.5356 -0.1424 -179.6892 -0.1131 179.6627 -179.6655 0.1102 0.1197 -179.6746 179.6644 -0.1298 0.0873 179.8617 -179.6883 0.0861 -0.0906 -179.865 179.7033 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12799999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,11,16,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:28O1O1O1NN2NN2NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s4s9;s9;s11;s11;s12;s13;s4s6s7;s14s15;s9;s9;s10;s10;s12;s13;s14;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.383359 0.000000 6.420177 2.179000 0.000000 2.191431 4.299753 4.308950 0.000000 1.235450 5.302733 5.350303 1.366687 0.000000 3.938951 3.230342 3.253355 2.377360 2.705931 0.000000 4.570984 2.228602 2.228832 2.380230 3.616992 2.394721 0.000000 5.759496 1.240830 1.240884 3.598245 4.693172 2.715843 1.350495 0.000000 3.356154 4.987598 5.574207 2.480616 3.301128 4.465919 3.367075 4.612823 0.000000 2.684956 4.836524 4.837021 1.477418 2.496927 3.721834 2.768308 4.118787 1.530745 0.000000 4.473383 5.982782 6.483098 3.816891 4.645717 5.865823 4.409818 5.601725 1.500425 2.515193 0.000000 4.664726 7.320297 7.747338 4.631726 5.173271 6.863604 5.651051 6.900802 2.500223 3.334532 1.390560 0.000000 5.676582 5.827262 6.327056 4.619645 5.669460 6.396542 4.509476 5.508462 2.500335 3.334894 1.390526 2.416099 0.000000 5.987488 8.348498 8.727494 5.935923 6.531079 8.155647 6.740413 7.935494 3.782040 4.558618 2.408438 1.394869 2.789883 0.000000 6.805336 7.075836 7.495287 5.926425 6.930647 7.766625 5.816676 6.759723 3.782017 4.558795 2.408288 2.789694 1.394833 2.416006 0.000000 3.504084 3.006561 3.018495 1.423413 2.417154 1.389110 1.319620 2.277077 3.269008 2.474570 4.580659 5.640546 5.052993 6.880918 6.408066 0.000000 6.937251 8.242436 8.616748 6.486092 7.299978 8.551007 6.810484 7.874545 4.281305 5.060858 2.780880 2.415847 2.416066 1.394742 1.394968 7.209049 0.000000 2.938730 5.589049 6.323021 2.727733 3.094479 4.675955 4.095580 5.312874 1.098015 2.169033 2.135344 2.638111 3.342548 4.004686 4.499955 3.699761 4.762535 0.000000 4.024088 4.134448 5.058645 2.715301 3.670056 4.173466 2.902356 3.972903 1.097730 2.171455 2.134065 3.340784 2.637543 4.498316 4.003756 3.028684 4.761200 1.741901 0.000000 2.402331 5.897131 5.703568 2.123938 2.676873 4.462467 3.766099 5.106751 2.167237 1.098389 2.759199 3.127968 3.748372 4.295786 4.766438 3.346913 4.992053 2.528533 3.078967 0.000000 3.657766 4.576691 4.280644 2.129580 3.343797 3.966037 2.444475 3.721958 2.175126 1.097812 2.745859 3.720614 3.121908 4.734242 4.279691 2.617772 4.964797 3.082537 2.561146 1.731223 0.000000 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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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 1.13266 0.85891 0.98894 0.91904 1.11676 1.19638 1.01244 0.27515 0.35039 0.35576 1.13267 0.85886 0.98836 0.90049 1.22812 1.13029 0.96713 0.38744 0.35379 0.21581 1.13267 0.85886 0.98873 0.90042 1.08965 1.16781 1.06722 0.31348 0.37514 0.26591 1.15933 0.83078 0.84656 0.69507 0.98964 0.93494 1.12415 0.16573 -0.00610 0.38363 1.16030 0.82976 0.94982 0.83156 1.08858 0.83898 0.82129 0.14388 0.06971 0.22349 1.15901 0.83142 0.81630 0.73695 0.96253 1.01285 1.18935 0.19864 0.23994 0.50367 1.15960 0.83037 0.87941 0.71192 1.00948 0.89219 1.06236 0.15813 0.01918 0.29781 1.15951 0.83067 0.90623 0.52862 0.97380 1.02300 0.98170 0.24318 0.25169 0.12808 1.17420 0.81413 0.72346 0.68793 0.88765 0.94194 0.87619 0.10431 0.23083 0.13365 1.17426 0.81419 0.73590 0.64328 0.77026 0.96607 0.92247 0.05436 0.22800 0.14259 1.17434 0.81395 0.75746 0.35554 0.90392 0.92876 0.78029 -0.16517 -0.23707 0.17946 1.17434 0.81402 0.75252 0.53421 0.92055 0.94190 0.77690 0.04153 0.22148 0.23943 1.17435 0.81401 0.75260 0.53852 0.93420 0.92984 0.77492 0.16193 0.10005 0.23560 1.17438 0.81411 0.75665 0.50565 0.93178 0.93077 0.76219 0.10086 0.02588 0.22837 1.17438 0.81411 0.75683 0.50576 0.91686 0.94592 0.76167 -0.02747 0.15143 0.22969 1.17439 0.81460 0.78926 0.12802 0.83597 0.87438 0.82433 0.03674 -0.01430 0.15751 1.17438 0.81414 0.75596 0.51646 0.93555 0.92117 0.76896 0.12760 -0.00681 0.23581 0.51560 0.24800 0.51477 0.23809 0.50835 0.20776 0.50876 0.20845 0.52014 0.23034 0.51946 0.22632 0.52054 0.24671 0.52037 0.24603 0.52017 0.24409 0.48080 0.15456 0.48790 0.15084 -0.8105 -2.2264 -0.0965 2.3713 -87.9475 -110.2338 -103.5396 -15.7696 -4.8145 1.4368 12.6261 -9.6602 -2.9660 -15.7696 -4.8145 1.4368 -3.4634 38.6437 1.9788 -42.5885 -67.3994 -5.5858 1.8649 -12.3672 2.8085 -2.1189 -4476.6588 -1770.6519 -247.6696 -278.1555 -154.6581 -59.3862 11.6863 16.0362 -5.4876 -1128.3564 -981.7250 -321.2727 22.5055 -0.6885 -14.1042 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 0 226.12799999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,11,16,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:28O1O1O1NN2NN2NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s4s9;s9;s11;s11;s12;s13;s4s6s7;s14s15;s9;s9;s10;s10;s12;s13;s14;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232517 0.000000 6.857465 2.281400 0.000000 2.263265 4.176190 4.595690 0.000000 1.269748 5.016717 5.852493 1.420247 0.000000 3.902019 2.611782 4.170516 2.373551 2.632723 0.000000 4.573572 2.402932 2.284953 2.312153 3.587286 2.455014 0.000000 5.870837 1.317815 1.274991 3.642903 4.774493 2.902826 1.432294 0.000000 3.487627 5.590411 5.091046 2.528194 3.429269 4.544876 3.343368 4.645629 0.000000 2.745923 5.055067 4.801977 1.481381 2.545536 3.757915 2.753313 4.181966 1.556504 0.000000 4.564263 6.763270 5.837667 3.849206 4.745517 5.960879 4.431979 5.663774 1.521430 2.518944 0.000000 4.775107 8.053927 7.236628 4.706480 5.299313 6.967659 5.707377 7.003628 2.557140 3.391594 1.418308 0.000000 5.759030 6.813431 5.440783 4.641671 5.765157 6.533525 4.562060 5.579555 2.551041 3.314617 1.419158 2.442497 0.000000 6.074687 9.185865 8.125468 6.002305 6.642527 8.270956 6.819039 8.053892 3.857471 4.604994 2.460579 1.413277 2.823532 0.000000 6.875458 8.118172 6.574257 5.950933 7.019659 7.907617 5.891979 6.849476 3.852693 4.547876 2.460248 2.822633 1.412750 2.445525 0.000000 3.522607 2.761656 3.511912 1.421232 2.386489 1.354666 1.356289 2.389549 3.369481 2.552233 4.704734 5.786543 5.203785 7.039203 6.567300 0.000000 7.013682 9.217460 7.841728 6.535263 7.401250 8.687146 6.900538 7.990536 4.366856 5.082762 2.845952 2.449764 2.450201 1.414201 1.414589 7.377564 0.000000 3.079465 6.105269 5.912596 2.769598 3.227379 4.712498 4.040210 5.327270 1.105197 2.184356 2.174145 2.701190 3.429745 4.097896 4.610735 3.752418 4.880279 0.000000 4.183266 4.907559 4.300855 2.755668 3.822513 4.280298 2.828511 3.940754 1.104749 2.170688 2.171461 3.412174 2.713992 4.595856 4.102837 3.121673 4.874137 1.792639 0.000000 2.343766 5.994757 5.826136 2.083221 2.620313 4.426907 3.762695 5.186245 2.195520 1.103994 2.779452 3.199257 3.742540 4.353150 4.766598 3.378292 5.022786 2.521318 3.089574 0.000000 3.703044 4.785488 4.181767 2.097770 3.358025 3.993082 2.430906 3.758394 2.189448 1.099995 2.756929 3.802060 3.070463 4.803456 4.246595 2.688424 4.989466 3.094060 2.507999 1.805338 0.000000 4.198828 8.295693 7.763435 4.619373 4.918343 6.889730 6.007225 7.364132 2.761437 3.502828 2.179076 1.097397 3.437596 2.178171 3.920014 5.838057 3.442706 2.485357 3.733242 3.117812 4.172171 0.000000 6.004887 6.000227 4.446062 4.500374 5.774902 6.085371 3.893329 4.727354 2.750514 3.368420 2.179500 3.437227 1.097351 3.920869 2.178497 4.762543 3.443545 3.757212 2.514685 4.052689 2.908435 4.344558 0.000000 6.528488 10.167870 9.189507 6.776803 7.253734 9.091655 7.794283 9.068571 4.733370 5.427493 3.450773 2.177744 3.919366 1.095845 3.439721 7.908636 2.179634 4.796847 5.543638 5.015771 5.715321 2.505468 5.016697 0.000000 7.813627 8.399075 6.626826 6.695696 7.859636 8.497546 6.309032 7.094508 4.726403 5.341090 3.450292 3.918378 2.176643 3.439619 1.095757 7.150672 2.179976 5.563104 4.807154 5.644349 4.868833 5.015754 2.505314 4.346940 0.000000 8.027566 10.217059 8.739103 7.601211 8.457500 9.755579 7.919286 8.966972 5.462550 6.137335 3.941674 3.443333 3.443594 2.181295 2.181732 8.437455 1.095726 5.956805 5.950146 6.024929 5.990393 4.348154 4.348944 2.512854 2.513436 0.000000 3.425643 3.584640 5.182951 2.536630 2.206519 1.021248 3.338169 3.919710 4.837467 4.016873 6.286666 7.133170 7.036493 8.478923 8.397050 2.056327 9.043107 4.804720 4.746748 4.480993 4.450787 6.899912 6.720167 9.210852 9.076486 10.118176 0.000000 4.930902 1.853175 3.822742 3.291193 3.661634 1.029163 2.673872 2.570302 5.278843 4.572716 6.661207 7.765047 7.082466 9.037188 8.456553 2.027125 9.346089 5.523474 4.845816 5.328851 4.648756 7.764940 6.500441 9.907851 8.950385 10.403135 1.818353 0.000000 0.6916737 0.2446125 0.1843543 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6798 LenP2D= 22434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.13D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -847.247234356258 -846.887857561283 0.359376794975 -847.399850858122 -0.511993296839 -847.179338684728 0.220512173394 -847.716478869645 -0.537140184917 -847.729458660466 -0.012979790821 -847.740689538444 -0.011230877978 -847.744592073010 -0.003902534566 -847.745463189118 -0.000871116108 -847.745555027985 -0.000091838867 -847.745567616696 -0.000012588712 -847.745526617048 0.000040999648 -847.745526711459 -0.000000094411 -847.745526731420 -0.000000019961 -847.745526789216 -0.000000057796 -847.745526828258 -0.000000039042 -847.745526832214 -0.000000003956 -847.745526832661 -0.000000000447 -847.745526832656 0.000000000005 -847.745526832703 -0.000000000047 -847.745526833 20 8.451197912916e+02 -4.304173714496e+03 1.449596845034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18885488e-01 -8.75939920e-01 -3.79793339e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.038898877 -0.032726982 0.005173554 0.002691644 0.023972793 -0.067427021 0.032020893 0.014305206 0.061525877 -0.013185625 0.049318269 0.013842953 0.052956863 0.005324194 -0.011404314 -0.006376880 0.004394212 0.002478504 -0.054249296 -0.035849230 0.009700270 0.011222955 0.000735429 -0.001342794 0.002192566 -0.000938012 -0.013402992 -0.009186996 0.000120720 0.009162648 0.019553011 -0.008170158 -0.005390651 -0.008949295 -0.009795855 0.002039228 0.000687705 0.013462994 0.002455402 -0.009351431 -0.008211101 0.001601655 -0.001307243 0.012091452 0.002046600 0.029486071 -0.027574568 -0.010093771 -0.012129702 0.004946482 0.003133657 0.000156981 -0.007110439 -0.000079180 0.005326737 0.005037862 0.000918742 0.001849897 -0.008866308 -0.002149006 0.007064283 0.004699423 -0.002823254 0.002702049 -0.006350761 -0.001818650 0.006335977 0.002650345 -0.001615331 -0.005360575 -0.004012237 0.000524103 -0.001087562 0.006526102 0.000707120 -0.006103901 0.002408952 0.001362331 -0.008413722 -0.006923023 0.000840405 0.000353475 0.006534238 0.000033914 0.067427021 0.017969369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.781609666786 -847.781685412496 -0.000075745710 -847.781666101888 0.000019310608 -847.781686705711 -0.000020603823 -847.781671782164 0.000014923547 -847.781669722138 0.000002060026 -847.781672072480 -0.000002350342 -847.781672063098 0.000000009382 -847.781672170408 -0.000000107310 -847.781672175953 -0.000000005545 -847.781672176833 -0.000000000879 -847.781672177234 -0.000000000402 -847.781672177262 -0.000000000028 -847.781672177 13 8.440586304893e+02 -4.268264613781e+03 1.432526953370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834716 -18.809094 -18.807906 -14.237685 -14.160635 -14.118115 -14.067289 -14.063885 -10.076401 -9.964788 -9.925147 -9.922257 -9.913173 -9.912498 -9.912417 -9.912081 -9.910891 -1.127351 -1.097588 -0.977151 -0.959145 -0.889322 -0.866590 -0.787202 -0.743592 -0.713233 -0.686096 -0.680365 -0.623330 -0.610571 -0.561500 -0.553006 -0.537935 -0.531402 -0.508017 -0.494971 -0.488706 -0.476504 -0.464277 -0.456306 -0.450610 -0.432541 -0.412627 -0.398830 -0.395692 -0.382624 -0.378660 -0.376916 -0.366310 -0.333808 -0.325497 -0.311627 -0.306534 -0.303246 -0.282401 -0.275167 -0.269609 -0.264459 -0.242750 -0.236041 -0.232571 -0.226651 -0.158591 -0.123001 -0.046197 -0.044817 -0.033408 0.004149 0.045122 0.061852 0.080063 0.081945 0.085881 0.096299 0.099310 0.112828 0.123623 0.128575 0.130786 0.134436 0.147401 0.153405 0.157285 0.170284 0.182205 0.186035 0.191445 0.205109 0.214294 0.223193 0.233040 0.240971 0.259084 0.263883 0.272451 0.281802 0.296743 0.304271 0.307367 0.314612 0.340361 0.341874 0.346135 0.359648 0.363196 0.365997 0.373476 0.390982 0.394749 0.400746 0.406744 0.414690 0.422422 0.424173 0.431423 0.433216 0.453223 0.460600 0.465245 0.476241 0.480461 0.487404 0.513082 0.526830 0.530664 0.542936 0.551521 0.594591 0.595479 0.600989 0.606419 0.619570 0.622647 0.655045 0.657712 0.679179 0.689033 0.696233 0.714379 0.718968 0.735777 0.747630 0.774855 0.794799 0.805852 0.825671 0.885331 0.903701 0.909024 0.913564 0.923592 0.952893 0.973661 1.009479 1.030469 1.043048 1.069367 1.070625 1.080302 1.097863 1.119366 1.151912 1.197050 1.219917 1.251550 1.257974 1.313033 1.326873 1.366150 1.406724 1.460556 1.509051 1.615985 1.649375 1.731237 22.284561 22.334837 22.503775 22.547496 22.557072 22.631065 22.662760 22.671064 22.769255 31.187395 31.278201 31.403165 31.449037 31.488257 41.447241 41.461092 41.541840 29.116363 29.116527 29.116829 22.049712 22.048881 22.044009 22.044612 22.045309 15.959367 15.957450 15.955835 15.956386 15.955905 15.955121 15.955794 15.956309 15.954931 2.462006 2.494717 2.165505 2.666569 2.238078 2.124130 1.480169 1.626005 2.115605 1.706347 1.605132 1.918018 2.046909 1.650572 1.431442 1.664196 1.450803 2.446516 2.001250 1.631476 1.567114 1.509187 1.441884 2.531136 1.242069 1.387289 1.638189 1.510833 1.762059 1.212402 1.372976 1.374726 1.197198 1.058911 1.627302 1.994233 1.353801 2.008498 2.301275 2.284686 2.016003 2.571441 2.504666 1.141700 1.304953 2.503938 2.726830 1.519521 1.370389 2.267337 3.376805 2.175610 1.955197 2.156471 1.435452 1.441123 1.758389 1.780015 1.727256 1.403696 1.764503 1.645617 1.246997 1.376324 1.289281 2.185754 1.377731 1.828422 1.815096 2.533894 2.457451 1.342620 1.155632 2.042968 1.363257 1.250634 1.387142 1.555615 1.522261 1.992464 1.860472 1.427112 1.469757 1.607715 1.878999 1.967679 1.716425 2.007923 1.880743 2.179044 1.677470 2.104746 1.945517 2.046207 1.938223 2.366862 2.251858 2.005688 2.458704 2.329719 2.265274 2.020546 2.122398 1.937208 2.211287 2.049202 2.232189 2.214598 2.293422 2.425901 2.301336 2.275297 2.269522 2.157785 2.372110 3.115513 2.020157 2.270808 2.415820 2.446845 2.407483 2.588403 2.487167 2.336914 2.397910 2.428245 2.412973 2.505960 2.547668 2.903620 2.894486 2.929276 2.843561 2.894103 2.828269 2.958343 3.052795 3.078527 2.968531 2.758489 2.929279 3.016630 2.559681 2.918169 2.580742 3.016212 2.718438 3.299592 2.907012 3.051162 2.936333 3.661388 3.854901 3.214938 3.431845 4.853850 4.935742 5.305772 57.407036 57.401637 57.412117 57.406275 57.402508 57.398022 57.383386 57.395469 57.381596 80.085759 80.076479 80.065523 80.075242 80.065467 105.848866 105.845712 105.838241 8.440586304893D+02 PT4794S Thu May 4 16:56:09 2017 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 O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.206438 -0.162960 -0.159884 -0.123718 0.042636 -0.650648 -0.020438 -0.026478 -0.574286 -0.451376 0.508520 -0.416882 -0.416022 -0.230640 -0.229188 0.379097 -0.243213 0.236404 0.247139 0.283888 0.282782 0.249516 0.254216 0.232745 0.233599 0.235734 0.364636 0.361259 0.00000 -14.11812 -14.06729 -14.06388 -10.07640 -9.96479 -9.92515 -9.92226 -9.91317 -9.91250 -9.91242 -9.91208 -9.91089 -1.12735 -1.09759 -0.97715 -0.95914 -0.88932 -0.86659 -0.78720 -0.74359 -0.71323 -0.68610 -0.68036 -0.62333 -0.61057 -0.56150 -0.55301 -0.53794 -0.53140 -0.50802 -0.49497 -0.48871 -0.47650 -0.46428 -0.45631 -0.45061 -0.43254 -0.41263 -0.39883 -0.39569 -0.38262 -0.37866 -0.37692 -0.36631 -0.33381 -0.32550 -0.31163 -0.30653 -0.30325 -0.28240 -0.27517 -0.26961 -0.26446 -0.24275 -0.23604 -0.23257 -0.22665 -0.15859 -0.12300 -0.04620 -0.04482 -0.03341 0.00415 0.04512 0.06185 0.08006 0.08194 0.08588 0.09630 0.09931 0.11283 0.12362 0.12857 0.13079 0.13444 0.14740 0.15340 0.15729 0.17028 0.18221 0.18603 0.19145 0.20511 0.21429 0.22319 0.23304 0.24097 0.25908 0.26388 0.27245 0.28180 0.29674 0.30427 0.30737 0.31461 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13274 0.85884 0.99412 0.92947 1.11688 1.18624 0.98913 0.28946 0.35582 0.35741 1.13273 0.85888 0.98454 0.93057 0.89341 1.31358 1.08924 0.22255 0.42934 0.40827 1.13278 0.85878 0.99608 0.92361 1.31948 0.91323 1.05125 0.40883 0.19579 0.36094 1.15940 0.83074 0.84773 0.72368 0.98284 0.92307 1.10986 0.14470 0.02774 0.39700 1.16047 0.82963 0.95970 0.84601 1.07255 0.82333 0.79571 0.14835 0.07385 0.24023 1.15908 0.83127 0.82721 0.74253 0.98624 1.02649 1.13891 0.19726 0.24016 0.47113 1.15999 0.82995 0.90479 0.79013 1.00388 0.85683 0.99117 0.23289 -0.01437 0.33500 1.15975 0.83060 0.91071 0.57829 0.93945 0.96150 0.98220 0.17163 0.11519 0.30236 1.17426 0.81415 0.72364 0.70105 0.87636 0.93694 0.86564 0.10786 0.23064 0.13068 1.17433 0.81417 0.73916 0.65099 0.75150 0.96740 0.91578 0.04808 0.21152 0.13634 1.17441 0.81401 0.75555 0.39541 0.88987 0.90969 0.77797 -0.15508 -0.22642 0.16899 1.17440 0.81405 0.75200 0.55534 0.90784 0.92441 0.77840 0.04166 0.21039 0.24482 1.17439 0.81405 0.75197 0.56097 0.92493 0.91302 0.77330 0.15210 0.10177 0.22873 1.17442 0.81415 0.75611 0.52112 0.92084 0.91548 0.76624 0.10033 0.03790 0.21797 1.17442 0.81415 0.75621 0.52306 0.90458 0.93136 0.76654 -0.02057 0.14611 0.22992 1.17444 0.81451 0.79779 0.13366 0.84646 0.88601 0.79656 0.02032 -0.03115 0.16410 1.17442 0.81418 0.75570 0.53391 0.92588 0.90488 0.77049 0.12380 0.00205 0.23324 0.51228 0.26139 0.51036 0.24543 0.50596 0.22391 0.50665 0.21059 0.51562 0.24641 0.51434 0.23549 0.51586 0.25707 0.51565 0.25546 0.51562 0.25372 0.47617 0.15680 0.45983 0.14752 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 O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.210113 -0.263115 -0.160773 -0.146756 0.050173 -0.620292 -0.090262 0.048327 -0.561229 -0.409293 0.495594 -0.403316 -0.395240 -0.224568 -0.225775 0.397297 -0.238551 0.226328 0.244216 0.270136 0.282757 0.237980 0.250172 0.227073 0.228886 0.230668 0.367028 0.392646 0.00000 -4.14482870e-01 -1.18531532e+00 -2.58077604e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0535 -3.0128 -0.0066 3.1917 -92.2967 -112.6305 -99.1473 -16.1876 -2.6364 2.2600 9.0615 -11.2724 2.2109 -16.1876 -2.6364 2.2600 -46.0184 15.7363 3.1144 -42.9795 -68.7513 13.3988 16.8118 -2.5918 1.0943 -3.9675 -4886.0474 -1936.4511 -185.9890 -264.1693 -35.6381 -73.3625 0.4697 65.5588 -19.4344 -1160.8079 -945.8347 -304.6354 53.6908 6.2360 23.9640 0 -847.7816722 6.035E-9 9.833E-5 6.7369859,-8.3807222,1.6437363,-12.0350997,-1.9601225,1.6802594 C01 [X(C9H11N5O3)] -0.4144829 -1.1853153 -0.0025808 @ -0.000118041 0.000136167 0.000041808 -0.000169300 0.000152569 0.000130322 -0.000061100 -0.000148491 0.000083543 -0.000009329 -0.000373781 -0.000038155 0.000359771 0.000246058 -0.000060402 -0.000185944 -0.000251835 -0.000038264 0.000075880 0.000091627 0.000061369 0.000163030 -0.000140998 -0.000275788 0.000035057 -0.000026288 0.000093903 -0.000029531 0.000087636 -0.000087203 -0.000037662 -0.000002959 -0.000002650 -0.000004351 0.000021703 -0.000033023 -0.000009905 -0.000020784 0.000002295 -0.000007713 0.000015504 0.000000897 -0.000003714 -0.000004897 -0.000008007 0.000053597 0.000204918 0.000023682 0.000003709 -0.000007820 0.000008080 0.000010274 0.000010146 0.000029071 0.000000977 -0.000020123 -0.000002762 -0.000021846 0.000028483 0.000012360 -0.000062615 0.000005573 0.000012709 0.000006755 0.000011768 0.000020888 -0.000006182 -0.000007198 0.000001797 0.000009404 0.000006394 0.000004920 -0.000000250 -0.000011413 -0.000007108 0.000009498 -0.000002560 -0.000012178 0.000064051 0.000048959 0.000057495 -0.000064520 -0.000048359 -0.000019599 226.12799999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,11,16,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:28O1O1O1NN2NN2NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s4s9;s9;s11;s11;s12;s13;s4s6s7;s14s15;s9;s9;s10;s10;s12;s13;s14;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000037046 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12799999999987 0 1 AuxInfo=1/0/N:17,14,15,12,13,9,10,11,16,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:28O1O1O1NN2NN2NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s4s9;s9;s11;s11;s12;s13;s4s6s7;s14s15;s9;s9;s10;s10;s12;s13;s14;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1138.inp" -scrdir="/scratch/" chk=000037046-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 000037046 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000383 0.000101 0.030955 0.009545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.8973872428 192 452 192 62 62 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 28 28 28 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 0 226.12799999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,11,16,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:28O1O1O1NN2NN2NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s4s9;s9;s11;s11;s12;s13;s4s6s7;s14s15;s9;s9;s10;s10;s12;s13;s14;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232517 0.000000 6.857465 2.281400 0.000000 2.263265 4.176189 4.595690 0.000000 1.269748 5.016717 5.852493 1.420246 0.000000 3.902019 2.611782 4.170516 2.373550 2.632723 0.000000 4.573572 2.402932 2.284952 2.312153 3.587286 2.455015 0.000000 5.870837 1.317815 1.274991 3.642903 4.774493 2.902826 1.432294 0.000000 3.487627 5.590411 5.091046 2.528194 3.429268 4.544876 3.343369 4.645629 0.000000 2.745923 5.055067 4.801978 1.481381 2.545535 3.757915 2.753314 4.181966 1.556504 0.000000 4.564263 6.763269 5.837667 3.849206 4.745516 5.960879 4.431979 5.663774 1.521431 2.518944 0.000000 4.775107 8.053928 7.236628 4.706480 5.299313 6.967659 5.707377 7.003628 2.557141 3.391594 1.418309 0.000000 5.759029 6.813431 5.440783 4.641671 5.765155 6.533524 4.562060 5.579555 2.551040 3.314617 1.419157 2.442496 0.000000 6.074687 9.185865 8.125468 6.002306 6.642527 8.270955 6.819040 8.053892 3.857471 4.604994 2.460580 1.413277 2.823532 0.000000 6.875458 8.118172 6.574258 5.950933 7.019659 7.907617 5.891979 6.849477 3.852693 4.547876 2.460248 2.822632 1.412750 2.445525 0.000000 3.522607 2.761656 3.511912 1.421232 2.386489 1.354666 1.356289 2.389549 3.369480 2.552233 4.704734 5.786543 5.203784 7.039203 6.567300 0.000000 7.013681 9.217460 7.841728 6.535264 7.401249 8.687146 6.900538 7.990536 4.366856 5.082762 2.845952 2.449763 2.450201 1.414201 1.414589 7.377563 0.000000 3.079465 6.105269 5.912596 2.769598 3.227379 4.712498 4.040210 5.327270 1.105197 2.184355 2.174145 2.701191 3.429745 4.097896 4.610735 3.752418 4.880279 0.000000 4.183266 4.907559 4.300855 2.755668 3.822513 4.280298 2.828511 3.940754 1.104749 2.170688 2.171460 3.412174 2.713992 4.595855 4.102837 3.121673 4.874136 1.792639 0.000000 2.343765 5.994757 5.826136 2.083221 2.620312 4.426907 3.762696 5.186245 2.195519 1.103993 2.779452 3.199257 3.742539 4.353150 4.766598 3.378292 5.022786 2.521318 3.089574 0.000000 3.703043 4.785488 4.181767 2.097771 3.358024 3.993082 2.430906 3.758395 2.189447 1.099995 2.756928 3.802060 3.070463 4.803456 4.246595 2.688423 4.989466 3.094060 2.507999 1.805338 0.000000 4.198828 8.295693 7.763435 4.619373 4.918343 6.889730 6.007226 7.364133 2.761437 3.502828 2.179076 1.097397 3.437596 2.178171 3.920014 5.838057 3.442706 2.485357 3.733242 3.117812 4.172171 0.000000 6.004887 6.000227 4.446063 4.500374 5.774902 6.085371 3.893330 4.727354 2.750514 3.368420 2.179499 3.437227 1.097351 3.920869 2.178497 4.762543 3.443545 3.757212 2.514685 4.052689 2.908436 4.344558 0.000000 6.528488 10.167870 9.189508 6.776803 7.253733 9.091655 7.794283 9.068572 4.733370 5.427493 3.450773 2.177743 3.919366 1.095845 3.439721 7.908636 2.179634 4.796847 5.543638 5.015771 5.715321 2.505468 5.016696 0.000000 7.813627 8.399075 6.626826 6.695696 7.859635 8.497546 6.309032 7.094508 4.726403 5.341090 3.450292 3.918378 2.176644 3.439619 1.095757 7.150671 2.179976 5.563104 4.807153 5.644349 4.868833 5.015754 2.505314 4.346939 0.000000 8.027566 10.217060 8.739104 7.601212 8.457500 9.755579 7.919287 8.966973 5.462551 6.137335 3.941675 3.443333 3.443595 2.181295 2.181733 8.437455 1.095726 5.956806 5.950146 6.024929 5.990394 4.348155 4.348945 2.512854 2.513436 0.000000 3.425643 3.584640 5.182950 2.536630 2.206520 1.021247 3.338169 3.919710 4.837466 4.016873 6.286666 7.133170 7.036492 8.478923 8.397050 2.056327 9.043106 4.804719 4.746748 4.480993 4.450787 6.899912 6.720167 9.210852 9.076485 10.118176 0.000000 4.930902 1.853175 3.822742 3.291193 3.661634 1.029163 2.673872 2.570302 5.278842 4.572716 6.661206 7.765047 7.082465 9.037188 8.456553 2.027125 9.346089 5.523474 4.845816 5.328851 4.648756 7.764940 6.500441 9.907851 8.950384 10.403135 1.818353 0.000000 C9H11N5O3 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 0 226.12799999999987 AuxInfo=1/0/N:17,14,15,12,13,9,10,11,16,6,7,5,4,8,1,2,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.2,12.2,15.1,16.1,17.1/rA:28O1O1O1NN2NN2NCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;;;s2s3s7;;s4s9;s9;s11;s11;s12;s13;s4s6s7;s14s15;s9;s9;s10;s10;s12;s13;s14;s15;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6916737 0.2446125 0.1843543 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= 7750 NPrTT= 40293 LenC2= 6798 LenP2D= 22434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.13D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -847.275488170701 -846.533373443962 0.742114726739 -847.213114442664 -0.679740998702 -843.541934378901 3.671180063762 -847.538653612436 -3.996719233535 -847.562402366781 -0.023748754345 -847.695414953852 -0.133012587072 -847.765479197009 -0.070064243156 -847.778275636491 -0.012796439482 -847.781248091509 -0.002972455018 -847.781645878342 -0.000397786832 -847.781687807186 -0.000041928845 -847.781694185956 -0.000006378770 -847.781678154796 0.000016031160 -847.781677292072 0.000000862724 -847.781678340744 -0.000001048672 -847.781678397896 -0.000000057151 -847.781678435609 -0.000000037713 -847.781678462906 -0.000000027297 -847.781678465888 -0.000000002982 -847.781678465992 -0.000000000104 -847.781678466049 -0.000000000057 -847.781678466025 0.000000000024 -847.781678466 23 8.440585916048e+02 -4.268264654281e+03 1.432526996967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 7.79D+02 1.81D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 5.35D+02 5.84D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 2.54D+00 1.60D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 1.54D-03 4.11D-03. 68 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 4.03D-07 4.72D-05. 13 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 3.13D-11 5.42D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 4.20D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.550 -5.755 196.888 14.264 7.585 69.870 359.869 -8.375 517.748 41.587 27.155 112.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1446.700S Thu May 4 17:02:19 2017 -18.83471 -18.80909 -18.80791 -14.23769 -14.16063 -14.11811 -14.06729 -14.06389 -10.07640 -9.96479 -9.92515 -9.92226 -9.91317 -9.91250 -9.91242 -9.91208 -9.91089 -1.12735 -1.09759 -0.97715 -0.95914 -0.88932 -0.86659 -0.78720 -0.74359 -0.71323 -0.68610 -0.68036 -0.62333 -0.61057 -0.56150 -0.55301 -0.53793 -0.53140 -0.50802 -0.49497 -0.48871 -0.47650 -0.46428 -0.45631 -0.45061 -0.43254 -0.41263 -0.39883 -0.39569 -0.38262 -0.37866 -0.37692 -0.36631 -0.33381 -0.32550 -0.31163 -0.30653 -0.30325 -0.28240 -0.27517 -0.26961 -0.26446 -0.24275 -0.23604 -0.23257 -0.22665 -0.15859 -0.12300 -0.04620 -0.04482 -0.03341 0.00415 0.04512 0.06185 0.08006 0.08194 0.08588 0.09630 0.09931 0.11283 0.12362 0.12857 0.13079 0.13443 0.14740 0.15340 0.15729 0.17028 0.18220 0.18604 0.19144 0.20511 0.21428 0.22319 0.23304 0.24096 0.25908 0.26388 0.27246 0.28182 0.29674 0.30427 0.30736 0.31461 0.34036 0.34187 0.34613 0.35964 0.36320 0.36600 0.37347 0.39099 0.39474 0.40075 0.40674 0.41469 0.42241 0.42417 0.43142 0.43321 0.45322 0.46059 0.46524 0.47624 0.48046 0.48740 0.51307 0.52684 0.53067 0.54293 0.55152 0.59459 0.59547 0.60099 0.60641 0.61956 0.62264 0.65505 0.65771 0.67918 0.68903 0.69623 0.71438 0.71897 0.73576 0.74762 0.77484 0.79480 0.80585 0.82566 0.88533 0.90370 0.90902 0.91356 0.92359 0.95289 0.97366 1.00946 1.03047 1.04304 1.06937 1.07063 1.08031 1.09787 1.11937 1.15192 1.19705 1.21992 1.25155 1.25797 1.31304 1.32687 1.36616 1.40672 1.46055 1.50905 1.61599 1.64938 1.73124 22.28456 22.33484 22.50377 22.54750 22.55707 22.63106 22.66276 22.67106 22.76925 31.18739 31.27820 31.40317 31.44904 31.48826 41.44724 41.46109 41.54184 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 O O O N N N N N C C C C C C C C C H H H H H H H H H H H -0.210112 -0.263112 -0.160772 -0.146728 0.050168 -0.620301 -0.090237 0.048320 -0.561255 -0.409300 0.495529 -0.403317 -0.395178 -0.224573 -0.225770 0.397251 -0.238543 0.226332 0.244234 0.270146 0.282760 0.237977 0.250181 0.227073 0.228889 0.230660 0.367032 0.392647 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 O O O N N N N N C C C C C C C C C -0.210112 -0.263112 -0.160772 -0.146728 0.050168 0.139377 -0.090237 0.048320 -0.090690 0.143607 0.495529 -0.165340 -0.144997 0.002500 0.003119 0.397251 -0.007883 0.00000 -4.10086637e-01 1.18684919e+00 -7.78407664e-03 1.95550303e+02 -5.75504286e+00 1.96887998e+02 1.42640267e+01 7.58451478e+00 6.98695114e+01 -5.5382 -1.1339 0.0009 0.0011 0.0011 8.3307 19.3806 23.8981 42.2455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9958 23.8662 42.2062 57.6729 73.6087 75.8222 106.6910 152.4685 193.5118 248.5935 268.4389 299.8199 333.2383 339.4054 378.4787 396.4331 403.1891 428.7290 506.9723 541.0213 604.9455 617.2213 636.1152 663.9278 674.7379 699.5300 705.7029 728.9786 758.0777 784.6677 786.7475 793.1982 812.7936 842.6207 857.1157 913.8308 925.9897 980.2050 989.8987 997.5272 1015.7062 1026.8719 1031.2294 1079.9872 1081.4705 1106.5011 1166.9639 1173.6849 1188.8019 1217.7654 1234.1952 1299.6231 1317.1121 1331.7144 1351.1681 1366.7592 1382.4813 1386.9664 1433.7571 1442.8568 1474.7045 1480.4118 1480.8229 1485.0019 1587.6533 1593.9625 1614.0245 3010.1358 3040.7831 3071.2487 3116.9019 3118.6967 3121.6300 3133.7410 3146.5514 3164.2214 3378.8223 3593.9553 5.7818 4.4457 8.7334 3.6601 5.7213 8.7542 7.1339 8.2663 7.4114 4.7980 9.6567 3.5219 2.9498 5.2319 3.6068 4.9465 2.8442 7.8649 3.2697 6.0329 5.2978 6.3812 9.0263 2.2504 3.5700 2.4871 1.8720 2.6641 1.8190 1.5124 1.7631 3.8260 4.1151 3.8220 1.2487 2.3826 1.5695 1.3866 6.2755 1.3439 4.2076 2.2163 1.9933 2.9922 5.0648 1.7662 2.9374 1.0591 1.1191 2.5763 1.6274 1.3438 1.3713 1.2734 2.0187 1.7681 8.0374 7.0012 1.2945 2.1640 2.3305 1.6053 1.3611 1.9246 3.5281 6.0043 6.1118 1.0590 1.0609 1.1029 1.0877 1.0878 1.1038 1.0907 1.0958 1.1015 1.0524 1.0983 0.0012 0.0015 0.0092 0.0072 0.0183 0.0297 0.0478 0.1132 0.1635 0.1747 0.4100 0.1865 0.1930 0.3551 0.3044 0.4580 0.2724 0.8517 0.4951 1.0404 1.1423 1.4323 2.1519 0.5845 0.9576 0.7171 0.5493 0.8341 0.6159 0.5486 0.6430 1.4183 1.6017 1.5988 0.5405 1.1723 0.7929 0.7850 3.6231 0.7879 2.5575 1.3769 1.2489 2.0562 3.4902 1.2741 2.3568 0.8596 0.9319 2.2510 1.4605 1.3373 1.4016 1.3305 2.1714 1.9460 9.0507 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