Gaussian 09 GINC-KIMIK2033 CBGUSER 000274923 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1658999999999 0 1 AuxInfo=1/0/N:16,17,10,11,12,13,14,15,5,6,7,8,9,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s1s7s8;s5;s6;s7;s8;s2s12;s3s13;s10s14;s11s15;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15205.inp" -scrdir="/scratch/" chk=000274923.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 000274923 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 14 14 14 14 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 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 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 2 2 2 2 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 4 9 14 24 25 15 26 27 28 29 6 7 10 8 11 9 12 9 13 16 18 17 19 14 20 15 21 16 17 22 23 1.3572 1.3033 1.4153 1.0089 1.0093 1.4172 1.0086 1.0097 1.0212 1.0194 1.4664 1.4343 1.3855 1.4344 1.3862 1.4937 1.3787 1.4913 1.3815 1.4033 1.0882 1.4025 1.0885 1.4225 1.0873 1.4223 1.0851 1.4072 1.4065 1.086 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 14 24 15 15 26 1 1 28 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 5 5 16 6 6 17 7 7 14 8 8 15 2 2 12 3 3 13 10 10 14 11 11 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 24 25 25 26 27 27 28 29 29 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 16 18 18 17 19 19 14 20 20 15 21 21 12 16 16 13 17 17 14 22 22 15 23 23 122.6854 116.5402 116.4752 112.3393 116.5049 116.3013 112.0778 120.1729 111.2546 113.0107 108.4177 131.526 120.055 108.6104 131.0056 120.3825 108.7158 121.5337 129.7494 108.6629 120.998 130.338 120.6827 133.7223 105.5784 119.2365 120.8498 119.9137 119.2221 120.7887 119.9892 117.8074 120.8758 121.3069 118.0748 121.8477 120.0457 119.0339 119.9222 120.9401 119.0653 119.8396 120.9806 120.4233 119.3271 120.2402 120.3385 119.3596 120.2914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 4 4 24 24 25 25 26 26 27 27 1 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 12 12 3 3 13 13 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 9 9 14 14 14 14 15 15 15 15 28 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 28 29 7 8 12 16 12 16 13 17 13 17 29 8 11 8 11 9 12 9 12 16 18 16 18 9 13 9 13 17 19 17 19 1 8 1 8 14 20 14 20 1 7 1 7 15 21 15 21 14 22 14 22 15 23 15 23 2 16 2 16 3 17 3 17 10 22 10 22 11 23 11 23 -25.2087 -160.5499 -174.6656 7.0497 -159.5593 24.1093 -23.2242 160.4444 25.4125 -158.4387 161.0552 -22.796 -134.6266 -0.0839 -179.6327 179.484 -0.0649 -0.6866 179.6558 179.6872 0.0296 -179.7802 0.247 -0.2539 179.7733 0.8219 -179.5286 -179.5728 0.0767 179.8214 -0.1796 0.3171 -179.6839 -177.556 1.1573 2.0645 -179.2223 -0.169 -179.0364 -179.7473 1.3854 177.2609 -1.2078 -2.345 179.1863 -0.1003 177.8472 179.4641 -2.5884 0.6271 179.5151 -179.3998 -0.5118 -0.6847 -179.5086 179.3163 0.4924 -175.7495 0.5433 3.1127 179.4055 175.8333 -0.2702 -2.1526 -178.256 175.4769 -3.4009 -0.7833 -179.6611 -175.4029 3.41 0.6707 179.4835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7239 LenP2D= 24322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.21D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00463 0.00683 0.01114 0.01487 0.01506 0.01527 0.01638 0.01699 0.01766 0.01789 0.01829 0.01917 0.01946 0.01958 0.01999 0.02019 0.02032 0.02082 0.02108 0.02154 0.02169 0.02180 0.02200 0.03177 0.03776 0.15322 0.15944 0.15997 0.16000 0.16000 0.16000 0.16003 0.16014 0.16051 0.16078 0.16255 0.16506 0.22461 0.22480 0.23540 0.23604 0.24582 0.24775 0.24879 0.25010 0.25070 0.25141 0.27502 0.31209 0.32190 0.34978 0.34998 0.35055 0.35160 0.35255 0.35484 0.35572 0.36085 0.36963 0.38865 0.40500 0.40934 0.41785 0.43020 0.43045 0.43622 0.44122 0.44442 0.44604 0.45884 0.46056 0.46117 0.46189 0.46905 0.47189 0.48118 0.48643 0.53344 0.59275 0.70049 RFO step: Lambda=-4.60706118D-09. 1 2 0.00117304 0.00000099 0.00000377 0.00000368 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.57233 2.51268 2.64611 1.91834 1.91843 2.64758 1.91824 1.91825 1.92911 1.91742 2.77945 2.70180 2.66359 2.72197 2.66089 2.80760 2.64991 2.82260 2.66885 2.66834 2.07161 2.66721 2.07088 2.69569 2.07047 2.69886 2.07199 2.70108 2.69357 2.07350 2.07320 2.12029 2.10917 2.10672 2.06729 2.11406 2.10514 2.06397 2.17209 2.01586 2.09509 1.88889 2.31128 2.08302 1.90406 2.28799 2.09114 1.89633 2.12451 2.26235 1.87455 2.09560 2.31303 2.08696 2.33527 1.86095 2.08729 2.11141 2.08448 2.09575 2.10306 2.08438 2.07489 2.09758 2.11072 2.09263 2.14583 2.04472 2.09965 2.09794 2.08560 2.09912 2.10031 2.08376 2.11107 2.09210 2.08002 2.10749 2.09438 2.08131 -0.01349 -3.13665 3.13647 -0.00148 -3.14049 0.00128 -0.00096 3.14081 -0.00132 3.13990 -3.13842 0.00280 -3.12238 0.00010 -3.13996 3.14155 0.00148 -0.00166 3.14155 3.14005 0.00008 -3.14130 0.00033 0.00013 -3.14142 0.00148 -3.13819 -3.14144 0.00207 3.13952 -0.00178 -0.00040 3.14148 -3.13630 0.00254 0.00350 -3.14084 -0.00027 3.14127 -3.13988 0.00166 3.13583 -0.00245 -0.00801 3.13689 -0.00211 3.13563 -3.14122 -0.00348 -0.00014 3.14150 3.14141 -0.00013 -0.00122 3.14140 3.14008 -0.00048 -3.14116 0.00026 0.00049 -3.14128 -3.14147 0.00050 0.00376 -3.13746 3.14136 -0.00028 -0.00005 3.14148 -3.14004 0.00053 0.00118 -3.14143 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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0.00041 0.00031 0.00011 0.00001 -0.00071 -0.00035 -0.00049 -0.00013 0.00005 0.00003 -0.00019 -0.00021 0.00081 0.00038 0.00113 0.00069 0.00025 0.00077 -0.00010 0.00042 0.00000 -0.00001 0.00004 0.00003 0.00013 -0.00006 0.00023 0.00005 -0.00009 -0.00006 -0.00006 -0.00003 -0.00001 -0.00002 -0.00050 -0.00051 0.00006 0.00007 0.00003 0.00004 -0.00018 0.00000 -0.00017 0.00001 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00056 -0.00012 0.00022 -0.00001 -0.00012 -0.00029 0.00018 0.00001 0.00008 0.00021 -0.00049 -0.00037 -0.00071 -0.00015 -0.00017 -0.00008 -0.00010 0.00019 0.00007 0.00014 0.00001 -0.00012 -0.00003 -0.00005 0.00004 0.00004 -0.00009 0.00006 -0.00007 0.00000 0.00006 -0.00002 0.00004 -0.00034 -0.00017 -0.00020 -0.00003 0.00000 0.00002 -0.00015 -0.00013 0.00028 0.00007 0.00043 0.00022 0.00013 0.00034 -0.00004 0.00017 0.00007 0.00010 -0.00002 0.00001 0.00005 0.00006 -0.00001 0.00000 -0.00015 0.00002 -0.00017 0.00000 0.00002 -0.00010 -0.00018 -0.00030 0.00011 0.00008 -0.00005 -0.00008 -0.00010 -0.00012 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00266 -0.00090 0.00097 0.00026 -0.00039 -0.00059 0.00056 0.00036 0.00077 0.00089 -0.00046 -0.00033 -0.00370 -0.00009 -0.00040 -0.00001 -0.00031 0.00038 0.00006 0.00031 -0.00001 -0.00014 -0.00009 -0.00005 0.00000 -0.00023 -0.00063 0.00003 -0.00036 0.00042 0.00037 0.00009 0.00005 -0.00105 -0.00052 -0.00069 -0.00016 0.00006 0.00005 -0.00034 -0.00035 0.00109 0.00045 0.00156 0.00092 0.00038 0.00111 -0.00014 0.00059 0.00007 0.00009 0.00002 0.00004 0.00017 0.00001 0.00021 0.00005 -0.00024 -0.00004 -0.00023 -0.00003 0.00001 -0.00012 -0.00068 -0.00081 0.00017 0.00015 -0.00002 -0.00005 -0.00028 -0.00012 -0.00016 0.00000 2.57237 2.51271 2.64612 1.91835 1.91844 2.64759 1.91825 1.91826 1.92910 1.91742 2.77945 2.70179 2.66360 2.72197 2.66091 2.80760 2.64992 2.82258 2.66886 2.66834 2.07161 2.66721 2.07088 2.69568 2.07048 2.69885 2.07200 2.70109 2.69358 2.07350 2.07320 2.12028 2.10918 2.10671 2.06730 2.11407 2.10513 2.06397 2.17209 2.01587 2.09513 1.88888 2.31128 2.08303 1.90407 2.28797 2.09115 1.89633 2.12451 2.26234 1.87454 2.09559 2.31305 2.08694 2.33529 1.86095 2.08728 2.11143 2.08448 2.09575 2.10306 2.08437 2.07489 2.09758 2.11071 2.09265 2.14586 2.04468 2.09965 2.09794 2.08560 2.09913 2.10030 2.08375 2.11107 2.09209 2.08003 2.10749 2.09438 2.08132 -0.01083 -3.13755 3.13744 -0.00121 -3.14087 0.00069 -0.00040 3.14117 -0.00055 3.14079 -3.13888 0.00247 -3.12608 0.00001 -3.14036 3.14154 0.00118 -0.00128 -3.14158 3.14036 0.00006 -3.14144 0.00024 0.00009 -3.14142 0.00126 -3.13882 -3.14140 0.00171 3.13994 -0.00141 -0.00031 3.14153 -3.13735 0.00203 0.00281 -3.14100 -0.00022 3.14131 -3.14022 0.00131 3.13692 -0.00200 -0.00645 3.13781 -0.00173 3.13674 -3.14135 -0.00289 -0.00008 3.14159 3.14143 -0.00009 -0.00105 3.14141 3.14030 -0.00043 -3.14140 0.00022 0.00026 -3.14131 -3.14146 0.00038 0.00308 -3.13827 3.14154 -0.00013 -0.00008 3.14144 -3.14032 0.00041 0.00103 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.007995 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 17 4 9 14 24 25 15 26 27 28 29 6 7 10 8 11 9 12 9 13 16 18 17 19 14 20 15 21 16 17 22 23 1.3612 1.3297 1.4003 1.0151 1.0152 1.401 1.0151 1.0151 1.0208 1.0147 1.4708 1.4297 1.4095 1.4404 1.4081 1.4857 1.4023 1.4937 1.4123 1.412 1.0962 1.4114 1.0959 1.4265 1.0956 1.4282 1.0964 1.4294 1.4254 1.0972 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 14 14 24 15 15 26 1 1 28 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 5 5 16 6 6 17 7 7 14 8 8 15 2 2 12 3 3 13 10 10 14 11 11 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 24 25 25 26 27 27 28 29 29 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 16 18 18 17 19 19 14 20 20 15 21 21 12 16 16 13 17 17 14 22 22 15 23 23 121.4835 120.8464 120.7064 118.4471 121.127 120.6155 118.257 124.4517 115.5004 120.0396 108.2252 132.4265 119.3483 109.0945 131.092 119.8135 108.6515 121.7255 129.6228 107.4039 120.0693 132.5267 119.5742 133.8009 106.6247 119.5929 120.9749 119.4321 120.0774 120.4966 119.426 118.8822 120.1827 120.9351 119.8988 122.9471 117.1537 120.3013 120.2029 119.4959 120.2708 120.3387 119.3904 120.9552 119.8683 119.1765 120.7505 119.9992 119.2503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 4 4 24 24 25 25 26 26 27 27 1 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 12 12 3 3 13 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 9 9 14 14 14 14 15 15 15 15 28 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 28 29 7 8 12 16 12 16 13 17 13 17 29 8 11 8 11 9 12 9 12 16 18 16 18 9 13 9 13 17 19 17 19 1 8 1 8 14 20 14 20 1 7 1 7 15 21 15 21 14 22 14 22 15 23 15 23 2 16 2 16 3 17 3 17 10 22 10 22 11 23 11 -0.7728 -179.7169 179.7064 -0.0846 -179.9366 0.0735 -0.0547 179.9553 -0.0757 179.9029 -179.8182 0.1604 -178.8991 0.0057 -179.9067 179.9975 0.0851 -0.0952 -180.0026 179.9117 0.0044 -179.9833 0.0188 0.0077 -179.9902 0.0851 -179.8051 -179.991 0.1188 179.8815 -0.1019 -0.0231 179.9935 -179.6969 0.1457 0.2008 -179.9567 -0.0157 179.9813 -179.9017 0.0952 179.67 -0.1403 -0.4589 179.7308 -0.1206 179.6583 -179.9785 -0.1996 -0.0083 179.9948 179.9896 -0.0073 -0.07 179.9891 179.9136 -0.0273 -179.9751 0.0149 0.0279 -179.9821 -179.9928 0.0284 0.2157 -179.7631 179.9869 -0.0162 -0.0031 179.9938 -179.911 0.0303 0.0678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1658999999999 AuxInfo=1/0/N:16,17,10,11,12,13,14,15,5,6,7,8,9,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s1s7s8;s5;s6;s7;s8;s2s12;s3s13;s10s14;s11s15;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408187 0.000000 5.680234 9.692018 0.000000 1.357186 6.744016 5.318173 0.000000 3.606035 4.206050 5.648340 4.710383 0.000000 3.663307 5.647400 4.204976 4.419939 1.466382 0.000000 2.432448 3.688509 6.058276 3.702511 1.434273 2.352953 0.000000 2.570836 6.053010 3.695301 3.070659 2.355906 1.434401 2.377293 0.000000 1.303333 5.039773 5.048006 2.334758 2.379766 2.377042 1.493737 1.491252 0.000000 4.836133 3.728651 6.770765 6.023029 1.385486 2.600702 2.442781 3.718139 3.692097 0.000000 4.937137 6.768700 3.727705 5.512381 2.596032 1.386225 3.714413 2.447545 3.692078 3.294463 0.000000 3.041241 2.445628 7.424862 4.394422 2.454847 3.666515 1.378682 3.733243 2.601094 2.849320 4.980036 0.000000 3.288455 7.423390 2.447417 3.209187 3.668419 2.450972 3.738290 1.381526 2.607597 4.982466 2.847035 5.069346 0.000000 4.446417 1.415335 8.314604 5.799033 2.792657 4.236593 2.398798 4.713574 3.844082 2.439197 5.362116 1.422544 6.093472 0.000000 4.680027 8.312408 1.417241 4.616985 4.235489 2.789719 4.715761 2.404345 3.849260 5.362619 2.436784 6.092401 1.422258 6.924102 0.000000 5.172385 2.443468 8.031906 6.480507 2.405852 3.827988 2.789275 4.707181 4.262777 1.403323 4.675739 2.462204 6.056495 1.407242 6.617502 0.000000 5.348515 8.030057 2.443425 5.590343 3.825087 2.405613 4.706753 2.796446 4.266370 4.675652 1.402516 6.055171 2.461768 6.617471 1.406461 6.038602 0.000000 5.753852 4.602560 6.830853 6.862165 2.156392 2.920247 3.437861 4.255211 4.535320 1.088207 3.138222 3.937512 5.369615 3.423375 5.469251 2.162553 4.532778 0.000000 5.819396 6.825640 4.602737 6.508901 2.910607 2.156674 4.246775 3.441325 4.532599 3.133037 1.088514 5.364020 3.935534 5.465124 3.422079 4.528809 2.162885 2.624905 0.000000 2.849161 2.692775 7.931122 4.133975 3.444596 4.500529 2.149744 4.270498 2.899894 3.936493 5.863556 1.087261 5.502648 2.193888 6.674639 3.451356 6.823706 5.024669 6.345765 0.000000 3.169939 7.948681 2.671225 2.648040 4.515289 3.446441 4.295333 2.160604 2.927655 5.877076 3.931637 5.522992 1.085134 6.693757 2.178487 6.839307 3.440091 6.358493 5.020039 5.762417 0.000000 6.250098 2.676515 8.923232 7.563718 3.386638 4.738121 3.875171 5.728971 5.346974 2.154403 5.410380 3.445343 7.054914 2.167696 7.513739 1.085953 6.805859 2.477919 5.074484 4.349943 7.877003 0.000000 6.431593 8.921349 2.676309 6.627204 4.734370 3.387271 5.728075 3.882845 5.350954 5.409299 2.154442 7.053626 3.445623 7.513497 2.167953 6.805323 1.086457 5.077089 2.479291 7.862514 4.336095 7.474614 0.000000 6.322131 1.008923 10.354253 7.669815 4.751288 6.216067 4.458190 6.777014 5.871261 4.016146 7.225840 3.316852 8.157395 2.072970 8.952565 2.624462 8.546185 4.726058 7.146069 3.654135 8.750632 2.450160 9.374568 0.000000 5.288755 1.009305 10.031640 6.578849 4.759496 6.140355 3.975169 6.341594 5.159169 4.499481 7.353952 2.613330 7.676311 2.072572 8.685813 3.312300 8.544959 5.443023 7.520753 2.452069 8.083984 3.639841 9.489540 1.676522 0.000000 5.593008 10.037234 1.008642 5.016757 6.145047 4.759497 6.353808 3.986161 5.175594 7.357965 4.496110 7.684203 2.622607 8.692976 2.074083 8.549734 3.307852 7.525815 5.439173 8.072008 2.444875 9.493452 3.632047 10.747545 10.283961 0.000000 6.588851 10.351163 1.009674 6.280088 6.212153 4.746833 6.779568 4.465068 5.879603 7.221972 4.008705 8.156906 3.320266 8.951468 2.072703 8.543066 2.616864 7.143913 4.718423 8.732652 3.639369 9.370795 2.438719 10.953351 10.741928 1.674026 0.000000 2.068339 7.430775 4.452553 1.021209 4.859733 4.268012 4.100099 2.841540 2.618638 6.229358 5.170285 5.012345 2.568913 6.367420 3.903238 6.875882 5.019734 6.955154 6.222962 4.915172 1.809211 7.959851 6.003143 8.315597 7.345336 4.063875 5.404197 0.000000 1.970867 7.089889 6.153615 1.019435 5.524786 5.346685 4.395901 4.025984 3.158975 6.787838 6.465868 4.868439 4.147317 6.288628 5.537164 7.111884 6.543586 7.678241 7.451347 4.407818 3.498398 8.181749 7.572815 8.024780 6.783447 5.744202 7.104036 1.701769 0.000000 0.9050515 0.3139855 0.2332716 -9.93231 -9.92697 -9.90271 -9.89986 -9.89353 -9.89301 -9.89154 -9.89126 -9.88685 -9.88360 -9.88334 -9.88196 -0.92872 -0.84104 -0.83154 -0.79741 -0.75146 -0.74179 -0.69341 -0.67999 -0.66575 -0.62600 -0.59326 -0.56270 -0.54008 -0.52609 -0.51686 -0.48795 -0.47766 -0.46571 -0.45367 -0.44711 -0.43527 -0.40183 -0.39232 -0.38845 -0.37720 -0.37145 -0.36629 -0.35668 -0.33829 -0.33519 -0.32466 -0.31680 -0.29856 -0.29034 -0.28338 -0.24677 -0.24482 -0.21818 -0.21285 -0.18602 -0.17910 -0.14530 -0.07120 -0.03511 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0.94633 0.97536 1.20200 0.19211 0.16796 0.56528 1.15917 0.83119 0.82582 0.78424 0.94370 0.97647 1.20255 0.19445 0.16391 0.56408 1.15926 0.83117 0.84314 0.74817 0.92597 0.96811 1.19135 0.14101 0.17730 0.52244 1.17425 0.81376 0.74875 0.42125 0.91233 0.91996 0.81159 -0.10369 -0.16953 0.22566 1.17428 0.81373 0.75157 0.42771 0.91710 0.91906 0.79899 -0.09047 -0.16785 0.21906 1.17433 0.81370 0.75425 0.43574 0.92615 0.91182 0.77692 -0.07423 -0.24814 0.21944 1.17431 0.81373 0.75161 0.42493 0.92656 0.90960 0.78672 -0.11748 -0.21362 0.21932 1.17429 0.81384 0.75675 0.39107 0.91212 0.86775 0.82560 0.42632 0.05738 0.22306 1.17432 0.81401 0.74897 0.53642 0.92450 0.94687 0.76866 0.06184 0.18686 0.24725 1.17432 0.81400 0.74898 0.54159 0.92456 0.94923 0.76695 0.09323 0.16143 0.24368 1.17424 0.81400 0.74090 0.57615 0.92117 0.93548 0.80698 0.18984 0.24424 0.24857 1.17424 0.81398 0.73987 0.56514 0.92997 0.91342 0.82221 0.13897 0.19531 0.28229 1.17442 0.81405 0.76787 0.31706 0.83210 0.94463 0.78559 -0.06918 -0.20374 0.19101 1.17441 0.81401 0.76578 0.33209 0.82544 0.94866 0.79068 -0.06318 -0.18239 0.18524 1.17428 0.81413 0.74439 0.52244 0.92724 0.90634 0.81567 0.17272 0.08272 0.27259 1.17429 0.81411 0.74498 0.52607 0.92732 0.90975 0.81075 0.14886 0.10552 0.26712 0.52097 0.23687 0.52006 0.23198 0.51644 0.20756 0.52602 0.26749 0.52000 0.25450 0.51945 0.25271 0.50648 0.21087 0.50574 0.20777 0.50702 0.21148 0.50568 0.20855 0.50446 0.21759 0.50154 0.18948 1.9758 0.9811 3.1271 3.8269 -63.4417 -80.8492 -108.0302 4.3262 1.8044 4.4125 20.6653 3.2579 -23.9232 4.3262 1.8044 4.4125 -4.5267 23.2317 7.3928 21.6201 4.6449 68.1256 -0.8806 1.2035 20.1856 2.2305 -2994.7907 -1231.9527 -120.1723 -19.3646 -5.5306 85.7808 75.5429 -13.3937 6.7584 -788.7154 -839.6313 -308.7567 9.4783 19.6281 10.4198 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 0 212.1658999999999 AuxInfo=1/0/N:16,17,10,11,12,13,14,15,5,6,7,8,9,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s1s7s8;s5;s6;s7;s8;s2s12;s3s13;s10s14;s11s15;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404540 0.000000 5.770982 9.782374 0.000000 1.361221 6.750823 5.395412 0.000000 3.614042 4.243482 5.697753 4.713188 0.000000 3.679826 5.687994 4.246917 4.424107 1.470824 0.000000 2.434201 3.719662 6.112143 3.702871 1.429730 2.350068 0.000000 2.597744 6.099148 3.739326 3.075509 2.371535 1.440405 2.389174 0.000000 1.329653 5.059347 5.106609 2.347639 2.368576 2.364910 1.485716 1.493653 0.000000 4.854049 3.747220 6.845357 6.042088 1.409511 2.635775 2.450763 3.759874 3.699695 0.000000 4.976012 6.832786 3.743832 5.535164 2.620781 1.408084 3.733352 2.464596 3.701400 3.347298 0.000000 3.037200 2.451788 7.502350 4.398384 2.473665 3.688999 1.402271 3.766675 2.613614 2.858166 5.024188 0.000000 3.369581 7.503192 2.453545 3.265565 3.706177 2.471411 3.785416 1.412293 2.660320 5.044255 2.848100 5.139452 0.000000 4.450914 1.400263 8.414273 5.811134 2.843300 4.289831 2.435903 4.770371 3.868167 2.472474 5.438737 1.426497 6.181871 0.000000 4.767831 8.412905 1.401041 4.679784 4.298414 2.845918 4.779003 2.458674 3.910371 5.451185 2.465990 6.178929 1.428173 7.035783 0.000000 5.182544 2.453063 8.114301 6.495426 2.438493 3.867396 2.807613 4.752863 4.275204 1.412022 4.735805 2.466933 6.127521 1.429352 6.713286 0.000000 5.413872 8.106990 2.451946 5.638040 3.863691 2.442720 4.743849 2.831728 4.300308 4.739199 1.411428 6.116389 2.463622 6.706733 1.425376 6.109751 0.000000 5.787344 4.622858 6.914921 6.896765 2.186085 2.969571 3.454259 4.309587 4.554378 1.096248 3.204068 3.954315 5.438472 3.459611 5.567179 2.171830 4.606576 0.000000 5.858880 6.891450 4.620558 6.535398 2.935546 2.179399 4.266303 3.463821 4.543185 3.183001 1.095860 5.407660 3.943902 5.542865 3.453262 4.588479 2.170910 2.687979 0.000000 2.823358 2.709634 8.000905 4.119492 3.463546 4.517860 2.170639 4.292952 2.907305 3.953731 5.903773 1.095646 5.564470 2.200510 6.751536 3.467600 6.879515 5.049919 6.389027 0.000000 3.297851 8.066176 2.645227 2.753405 4.580796 3.485550 4.379789 2.209326 3.023627 5.965605 3.943549 5.632063 1.096448 6.815674 2.161292 6.941339 3.438638 6.449837 5.039118 5.864574 0.000000 6.269421 2.680569 9.021040 7.588917 3.433147 4.794370 3.904810 5.789246 5.371111 2.177367 5.488445 3.456770 7.139273 2.185441 7.624974 1.097248 6.893550 2.497151 5.153384 4.371756 7.990947 0.000000 6.507947 9.009835 2.680991 6.686908 4.784094 3.436348 5.775444 3.928786 5.395287 5.483261 2.178107 7.125110 3.454690 7.614282 2.182542 6.887442 1.097088 5.161050 2.498357 7.929389 4.333867 7.573988 0.000000 6.378698 1.015143 10.491784 7.732212 4.836289 6.306319 4.540809 6.876847 5.945489 4.069719 7.335223 3.375727 8.288920 2.109250 9.103417 2.664767 8.669397 4.771061 7.251641 3.721788 8.919100 2.457887 9.506693 0.000000 5.311285 1.015190 10.163327 6.604679 4.847944 6.229162 4.053206 6.429262 5.219658 4.574087 7.468474 2.662672 7.798425 2.107872 8.830536 3.376673 8.671445 5.520492 7.639329 2.489453 8.239563 3.693073 9.628468 1.744402 0.000000 5.717805 10.171797 1.015090 5.111085 6.248635 4.854942 6.455665 4.073494 5.277663 7.489657 4.572677 7.807092 2.670695 8.840432 2.112742 8.686860 3.377321 7.669859 5.519595 8.179749 2.425837 9.646844 3.693703 10.943195 10.462576 0.000000 6.732751 10.487568 1.015096 6.404602 6.309217 4.838445 6.882740 4.561261 5.988571 7.340571 4.065939 8.283902 3.376133 9.100274 2.107583 8.671080 2.661970 7.267595 4.768680 8.853009 3.657808 9.512569 2.456518 11.142782 10.931162 1.742550 0.000000 2.113587 7.472999 4.493702 1.020840 4.883250 4.281311 4.125163 2.845366 2.649326 6.275744 5.192398 5.050704 2.597987 6.418120 3.939957 6.924202 5.055804 7.015178 6.252894 4.936280 1.861144 8.020315 6.049269 8.424546 7.422543 4.131619 5.508614 0.000000 2.017840 7.128480 6.256584 1.014654 5.586903 5.409067 4.451979 4.083580 3.227029 6.864214 6.546049 4.916527 4.242224 6.342575 5.639287 7.179115 6.641822 7.771537 7.537651 4.424619 3.618995 8.257496 7.681906 8.134754 6.841950 5.869082 7.271401 1.763144 0.000000 0.8988447 0.3068448 0.2287545 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7214 LenP2D= 24181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.23D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -720.357782875616 -720.452815179359 -0.095032303743 -720.527447569371 -0.074632390011 -720.050509378746 0.476938190624 -720.572182067932 -0.521672689186 -720.620709962169 -0.048527894237 -720.623642246452 -0.002932284283 -720.623986390775 -0.000344144323 -720.624043557259 -0.000057166484 -720.624047129069 -0.000003571810 -720.624032919859 0.000014209210 -720.624033031087 -0.000000111228 -720.624033013016 0.000000018071 -720.624033218059 -0.000000205043 -720.624033238040 -0.000000019981 -720.624033238669 -0.000000000629 -720.624033238704 -0.000000000034 -720.624033238695 0.000000000008 -720.624033239 18 7.177286808470e+02 -3.872500302366e+03 1.336877845039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77325424e-01 3.85976219e-01 1.23029084e+00 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 7 7 7 7 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 -0.018198570 0.013400522 -0.006011996 0.007087605 -0.002186405 0.005888212 -0.007816465 -0.002117376 0.005630192 0.008288566 0.010879811 0.013128768 0.011724484 0.013282007 -0.000414534 -0.012988634 0.011522037 -0.000354460 0.019586334 -0.003083334 0.002661908 -0.017900509 0.004177861 -0.001095203 -0.003785433 -0.028849081 0.001014790 -0.004171091 -0.009191186 0.000722806 0.001803086 -0.008440643 0.000801934 -0.010538712 -0.001100945 -0.000497517 0.012056562 -0.005135447 0.000230759 -0.013949126 0.012226184 -0.004666928 0.018526706 0.009360132 -0.003952867 0.001319881 -0.005873773 -0.000158985 -0.001455425 -0.004467105 -0.000184811 0.000633628 -0.005316886 0.000197756 -0.001326501 -0.004512211 0.000215181 -0.001661692 0.005040010 -0.000116420 0.006815908 0.003008242 -0.001709290 -0.006309764 -0.003887043 -0.000289034 0.005728122 -0.004145617 -0.000218094 -0.007793470 -0.009915338 -0.000780983 -0.001299251 0.011991482 -0.001165222 0.003524088 0.012342419 -0.000647131 0.006008619 -0.010407467 -0.001129138 0.006910279 -0.003026383 -0.001977812 -0.000819224 0.004425535 -0.005121882 0.028849081 0.008019818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.636349934647 -720.636362428096 -0.000012493449 -720.636362445390 -0.000000017294 -720.636362449660 -0.000000004270 -720.636362452559 -0.000000002899 -720.636362452627 -0.000000000068 -720.636362452670 -0.000000000043 -720.636362452683 -0.000000000013 -720.636362452678 0.000000000006 -720.636362453 9 7.170578351540e+02 -3.854690830666e+03 1.328589099340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.15986 0.83017 0.89909 0.74283 1.03929 0.97877 0.85227 0.10618 0.06748 0.26875 1.15902 0.83142 0.80923 0.75767 0.94819 0.97537 1.23170 0.19930 0.21736 0.57968 1.15902 0.83143 0.80847 0.75798 0.94555 0.97603 1.23499 0.19946 0.21638 0.58041 1.15910 0.83145 0.82625 0.71729 0.93100 0.96968 1.21769 0.18341 0.20101 0.53701 1.17426 0.81379 0.74634 0.43847 0.90520 0.91547 0.81401 -0.10537 -0.17117 0.22951 1.17430 0.81377 0.74892 0.45719 0.91019 0.91169 0.79855 -0.08584 -0.17873 0.22518 1.17434 0.81373 0.75243 0.45580 0.91994 0.91286 0.77703 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0.19871 0.49699 0.18072 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 N N N N 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 0.055306 -0.708961 -0.709710 -0.573902 0.239477 0.224791 0.258719 0.300134 -0.362851 -0.395326 -0.420417 -0.674494 -0.589216 0.554603 0.525602 -0.455674 -0.454832 0.234187 0.240818 0.264268 0.188907 0.211194 0.215427 0.299839 0.303270 0.297956 0.304238 0.304357 0.322291 0.00000 8.54949839e-01 6.25126902e-01 2.21065276e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1731 1.5889 0.0562 2.6926 -54.9478 -78.7450 -108.9735 4.5600 0.4798 0.4741 25.9409 2.1438 -28.0847 4.5600 0.4798 0.4741 -0.3218 38.7537 -6.6528 25.0402 7.6104 -1.4858 -1.5749 1.2015 -0.3942 0.6893 -2683.5483 -1179.3938 -119.7478 -27.3768 -3.4652 104.6797 1.5927 -18.4688 -7.6216 -785.3629 -862.0021 -315.1966 0.3827 -1.3545 12.8838 0 -720.6363625 2.801E-9 8.136E-6 19.2864525,1.5938601,-20.8803126,3.3902496,0.3566908,0.352518 C01 [X(C13H12N4)] 0.8549498 0.6251269 0.0221065 @ -0.000034086 0.000010072 -0.000005409 -0.000002157 -0.000001636 0.000017280 -0.000003163 -0.000002275 -0.000006014 0.000028057 0.000014444 -0.000001546 -0.000000279 0.000005269 0.000000904 -0.000000355 0.000013697 0.000002358 0.000009147 -0.000004904 0.000003345 -0.000013515 0.000005562 -0.000008557 0.000015040 -0.000030006 0.000007696 -0.000000776 -0.000005381 -0.000003726 0.000005981 -0.000007327 0.000004434 -0.000009407 0.000000301 0.000002986 0.000001719 -0.000011144 -0.000000922 0.000005396 0.000005603 -0.000017166 0.000001034 0.000013320 -0.000005384 0.000000243 0.000003056 0.000003593 -0.000006102 -0.000006098 0.000003847 -0.000002948 -0.000000272 0.000000271 -0.000000771 -0.000000704 -0.000001059 0.000000231 0.000001817 -0.000000415 0.000005034 0.000002286 0.000004628 -0.000000868 -0.000001387 0.000000759 0.000000250 -0.000002684 -0.000000825 -0.000002303 -0.000000613 -0.000005352 0.000001206 0.000005654 -0.000003401 0.000002235 0.000002230 0.000002331 0.000001571 -0.000004819 0.000003973 0.000000852 -0.000005015 -0.000000087 -0.000001265 0.000000951 0.000001459 212.1658999999999 AuxInfo=1/0/N:16,17,10,11,12,13,14,15,5,6,7,8,9,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s1s7s8;s5;s6;s7;s8;s2s12;s3s13;s10s14;s11s15;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000274923 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:16,17,10,11,12,13,14,15,5,6,7,8,9,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s1s7s8;s5;s6;s7;s8;s2s12;s3s13;s10s14;s11s15;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16001.inp" -scrdir="/scratch/" chk=000274923-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274923 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 14 14 14 14 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 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 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 2 2 2 2 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 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| 0.000058 0.000019 0.043158 0.008380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.538617e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.4075286913 194 456 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 212.1658999999999 AuxInfo=1/0/N:16,17,10,11,12,13,14,15,5,6,7,8,9,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s1s7s8;s5;s6;s7;s8;s2s12;s3s13;s10s14;s11s15;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404539 0.000000 5.770982 9.782373 0.000000 1.361222 6.750823 5.395412 0.000000 3.614042 4.243481 5.697753 4.713189 0.000000 3.679826 5.687995 4.246916 4.424108 1.470824 0.000000 2.434201 3.719662 6.112143 3.702871 1.429730 2.350068 0.000000 2.597743 6.099147 3.739326 3.075508 2.371535 1.440405 2.389173 0.000000 1.329653 5.059347 5.106610 2.347639 2.368575 2.364910 1.485715 1.493653 0.000000 4.854049 3.747220 6.845357 6.042088 1.409511 2.635775 2.450763 3.759874 3.699695 0.000000 4.976012 6.832786 3.743832 5.535164 2.620780 1.408083 3.733351 2.464596 3.701400 3.347297 0.000000 3.037199 2.451788 7.502350 4.398385 2.473665 3.689000 1.402271 3.766675 2.613614 2.858167 5.024188 0.000000 3.369581 7.503192 2.453545 3.265565 3.706177 2.471410 3.785416 1.412293 2.660321 5.044255 2.848100 5.139452 0.000000 4.450913 1.400263 8.414273 5.811134 2.843300 4.289831 2.435903 4.770371 3.868166 2.472474 5.438737 1.426497 6.181871 0.000000 4.767831 8.412905 1.401040 4.679784 4.298414 2.845918 4.779003 2.458674 3.910371 5.451185 2.465991 6.178929 1.428173 7.035784 0.000000 5.182544 2.453063 8.114301 6.495426 2.438493 3.867396 2.807613 4.752863 4.275203 1.412022 4.735804 2.466933 6.127521 1.429353 6.713286 0.000000 5.413871 8.106990 2.451945 5.638040 3.863691 2.442720 4.743848 2.831728 4.300308 4.739199 1.411428 6.116389 2.463621 6.706733 1.425376 6.109751 0.000000 5.787343 4.622858 6.914921 6.896765 2.186086 2.969571 3.454259 4.309588 4.554378 1.096248 3.204068 3.954316 5.438472 3.459611 5.567180 2.171830 4.606577 0.000000 5.858879 6.891450 4.620557 6.535398 2.935546 2.179398 4.266303 3.463821 4.543185 3.183001 1.095860 5.407660 3.943902 5.542866 3.453262 4.588479 2.170910 2.687980 0.000000 2.823358 2.709634 8.000905 4.119493 3.463546 4.517861 2.170639 4.292952 2.907305 3.953731 5.903772 1.095646 5.564470 2.200510 6.751537 3.467600 6.879515 5.049919 6.389027 0.000000 3.297851 8.066176 2.645228 2.753405 4.580796 3.485550 4.379789 2.209327 3.023627 5.965605 3.943550 5.632063 1.096449 6.815674 2.161292 6.941339 3.438639 6.449838 5.039118 5.864574 0.000000 6.269420 2.680569 9.021040 7.588917 3.433147 4.794371 3.904810 5.789246 5.371110 2.177367 5.488445 3.456770 7.139272 2.185441 7.624974 1.097248 6.893550 2.497151 5.153384 4.371756 7.990947 0.000000 6.507948 9.009835 2.680991 6.686909 4.784095 3.436347 5.775444 3.928787 5.395288 5.483261 2.178108 7.125111 3.454690 7.614283 2.182543 6.887442 1.097089 5.161050 2.498357 7.929390 4.333868 7.573988 0.000000 6.378698 1.015144 10.491784 7.732213 4.836289 6.306319 4.540809 6.876848 5.945489 4.069719 7.335223 3.375727 8.288920 2.109250 9.103417 2.664767 8.669397 4.771060 7.251641 3.721789 8.919100 2.457887 9.506693 0.000000 5.311284 1.015190 10.163327 6.604679 4.847944 6.229163 4.053207 6.429261 5.219658 4.574087 7.468473 2.662672 7.798425 2.107872 8.830536 3.376673 8.671445 5.520492 7.639329 2.489453 8.239563 3.693073 9.628468 1.744402 0.000000 5.717805 10.171796 1.015090 5.111085 6.248635 4.854941 6.455665 4.073494 5.277664 7.489657 4.572677 7.807092 2.670695 8.840432 2.112742 8.686860 3.377320 7.669859 5.519594 8.179749 2.425837 9.646844 3.693703 10.943195 10.462576 0.000000 6.732751 10.487567 1.015096 6.404602 6.309217 4.838444 6.882740 4.561261 5.988571 7.340571 4.065939 8.283902 3.376133 9.100274 2.107583 8.671080 2.661969 7.267595 4.768679 8.853009 3.657809 9.512569 2.456518 11.142782 10.931162 1.742550 0.000000 2.113587 7.472999 4.493702 1.020840 4.883250 4.281311 4.125163 2.845365 2.649326 6.275744 5.192397 5.050704 2.597987 6.418119 3.939956 6.924202 5.055803 7.015178 6.252893 4.936280 1.861143 8.020314 6.049269 8.424547 7.422543 4.131619 5.508614 0.000000 2.017840 7.128480 6.256584 1.014654 5.586903 5.409068 4.451979 4.083580 3.227029 6.864214 6.546049 4.916527 4.242224 6.342575 5.639287 7.179115 6.641822 7.771538 7.537651 4.424619 3.618994 8.257496 7.681906 8.134755 6.841950 5.869082 7.271400 1.763144 0.000000 C13H12N4 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 0 212.1658999999999 AuxInfo=1/0/N:16,17,10,11,12,13,14,15,5,6,7,8,9,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2/rA:29N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s1s7s8;s5;s6;s7;s8;s2s12;s3s13;s10s14;s11s15;s10;s11;s12;s13;s16;s17;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8988447 0.3068448 0.2287545 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= 8001 NPrTT= 41434 LenC2= 7214 LenP2D= 24181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.23D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -720.368132929127 -720.462143300190 -0.094010371063 -720.510121574708 -0.047978274518 -720.116291923462 0.393829651246 -720.600953936940 -0.484662013478 -720.633080661482 -0.032126724542 -720.636020702613 -0.002940041130 -720.636352125768 -0.000331423156 -720.636399209619 -0.000047083850 -720.636403513581 -0.000004303963 -720.636356543662 0.000046969919 -720.636356250681 0.000000292981 -720.636356717476 -0.000000466795 -720.636356823446 -0.000000105969 -720.636356850147 -0.000000026702 -720.636356851396 -0.000000001249 -720.636356851495 -0.000000000099 -720.636356851482 0.000000000013 -720.636356851477 0.000000000005 -720.636356851 19 7.170578309556e+02 -3.854690786958e+03 1.328589070460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614078. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 1.11D+03 2.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 2.31D+02 3.58D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.24D+00 1.00D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 7.78D-04 2.48D-03. 70 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 6.58D-08 2.70D-05. 13 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 8.61D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 3.76D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.317 3.764 214.127 0.035 -0.078 66.170 648.088 13.609 532.244 0.089 -0.344 99.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1742.400S Fri Mar 9 12:20:31 2018 -14.03605 -14.03045 -14.00274 -13.99327 -9.94352 -9.93358 -9.92342 -9.90248 -9.89942 -9.89234 -9.89189 -9.88915 -9.88869 -9.88635 -9.88276 -9.88048 -9.87921 -0.91621 -0.83426 -0.82423 -0.78861 -0.74002 -0.73030 -0.68650 -0.66884 -0.65549 -0.62121 -0.58760 -0.55883 -0.53661 -0.52363 -0.51201 -0.49030 -0.47812 -0.46605 -0.45298 -0.44941 -0.43340 -0.40343 -0.38676 -0.37938 -0.37018 -0.36266 -0.35912 -0.35182 -0.33431 -0.33047 -0.32184 -0.31128 -0.29319 -0.28892 -0.27852 -0.24197 -0.23774 -0.21641 -0.20990 -0.17967 -0.16982 -0.13831 -0.06823 -0.02964 -0.01185 0.03298 0.04008 0.04960 0.05896 0.06959 0.09765 0.10674 0.11369 0.11963 0.12954 0.13320 0.13927 0.15032 0.15753 0.16342 0.17394 0.19072 0.19448 0.19910 0.22344 0.22663 0.23580 0.24400 0.25097 0.26739 0.27478 0.28024 0.28369 0.29909 0.30231 0.31086 0.31169 0.32380 0.33333 0.34134 0.34523 0.35156 0.35292 0.35962 0.38235 0.38643 0.38940 0.39736 0.39765 0.40472 0.40719 0.41335 0.41649 0.42126 0.42554 0.44257 0.44429 0.44929 0.45251 0.46578 0.46839 0.47213 0.47388 0.47827 0.50179 0.50538 0.52287 0.53144 0.53974 0.55400 0.58319 0.58789 0.58849 0.61498 0.62710 0.63877 0.64347 0.64496 0.66520 0.68371 0.69230 0.72358 0.73772 0.75340 0.77396 0.80397 0.81457 0.82527 0.85414 0.85975 0.88583 0.91252 0.92504 0.94190 0.97174 0.97411 0.98196 1.00737 1.02244 1.03400 1.04526 1.05597 1.09878 1.11961 1.15945 1.17196 1.18638 1.19848 1.21079 1.23346 1.24625 1.27556 1.29107 1.34623 1.37415 1.39385 1.45643 1.46705 1.47300 1.48379 22.26479 22.46703 22.54968 22.59728 22.61185 22.65047 22.66675 22.71633 22.75288 22.75733 22.76792 22.81626 22.84914 31.39451 31.49962 31.51039 31.52503 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 N N N N 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 0.055298 -0.708977 -0.709707 -0.573903 0.239499 0.224793 0.258710 0.300074 -0.362771 -0.395380 -0.420456 -0.674489 -0.589184 0.554610 0.525593 -0.455668 -0.454798 0.234187 0.240817 0.264270 0.188917 0.211184 0.215410 0.299842 0.303275 0.297962 0.304240 0.304361 0.322291 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 N N C C C C C C C C C C C C C 0.055298 -0.105860 -0.107506 0.052749 0.239499 0.224793 0.258710 0.300074 -0.362771 -0.161193 -0.179639 -0.410219 -0.400267 0.554610 0.525593 -0.244484 -0.239388 0.00000 8.41584655e-01 6.43249447e-01 9.45093691e-03 3.17316835e+02 3.76445597e+00 2.14126948e+02 3.50193394e-02 -7.77283385e-02 6.61698739e+01 -2.8007 -1.9316 -0.0006 -0.0004 0.0001 7.7148 20.4326 81.6198 118.7036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6493 81.6147 118.7027 153.3717 165.6400 175.8839 216.2341 258.1938 301.8454 314.4744 317.2499 323.2071 324.7170 349.4539 358.1764 371.3481 391.4892 403.4728 413.1656 460.0609 465.5239 521.7470 543.2901 555.4625 561.3498 615.3139 654.4933 681.0989 684.9737 728.4708 761.0314 783.0444 804.3426 808.2334 824.2465 835.5788 896.0786 900.2122 935.6400 941.6419 975.0421 999.0651 1029.7008 1036.8865 1055.3661 1130.9630 1136.5164 1173.8015 1181.5639 1221.9475 1248.4692 1269.7391 1304.8032 1316.2527 1339.1747 1377.9891 1395.8215 1457.0444 1468.1652 1482.1779 1500.3367 1575.0068 1585.0900 1598.4983 1627.8007 1634.1374 1639.7881 1642.3449 1646.1710 3112.5516 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