Gaussian 09 GINC-KIMIK2105 CBGUSER 000150761 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:18,16,17,9,11,6,7,8,14,15,12,10,4,5,13,3,1,2/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s6s7;s2s5;s8;s1s11;s2;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13536.inp" -scrdir="/scratch/" chk=000150761.chk nprocshared=8 mem=21GB #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 000150761 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 12 10 13 4 5 6 8 7 10 9 19 9 20 11 21 22 23 12 24 25 14 15 16 26 17 27 18 28 18 29 30 1.3465 1.3527 1.3023 1.4054 1.4107 1.392 1.4052 1.4014 1.3971 1.459 1.392 1.0877 1.3894 1.0868 1.3875 1.0876 1.0857 1.1056 1.3802 1.0835 1.085 1.3915 1.3913 1.3949 1.0867 1.3949 1.0866 1.3948 1.0861 1.3948 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 10 1 1 4 3 3 6 3 3 7 4 4 9 5 5 9 4 4 11 6 6 7 2 2 5 8 8 12 1 1 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 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 18 18 18 12 13 4 5 5 6 8 8 7 10 10 9 19 19 9 20 20 11 21 21 7 22 22 5 23 23 12 24 24 11 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 118.222 116.4464 121.8437 120.0947 118.0616 120.333 118.0867 121.5802 121.6194 120.6034 117.7772 120.3953 120.6145 118.9902 120.0176 121.9458 118.0366 120.2003 120.717 119.0826 119.573 120.1611 120.2658 122.6294 119.6053 117.7653 117.5346 121.1727 121.2927 124.1126 115.059 120.8284 119.7481 119.7539 120.498 119.7477 120.734 119.5182 119.7461 120.7384 119.5155 120.005 120.0043 119.9907 120.0089 119.9986 119.9925 119.9943 120.0003 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 3 3 13 13 10 10 1 1 5 5 1 1 4 4 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 19 19 5 5 20 20 4 4 21 21 8 8 24 24 2 2 15 15 2 2 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 12 12 10 10 13 13 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 5 11 25 5 23 14 15 6 8 6 8 7 10 7 10 9 19 9 19 11 21 11 21 9 20 9 20 2 23 2 23 7 22 7 22 6 22 6 22 12 24 12 24 1 25 1 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -0.0005 179.9905 0.0057 -179.9997 179.9432 -0.0319 90.0049 -89.966 179.9944 -0.0044 0.0033 -179.9956 -179.9993 -0.0388 -0.008 179.9525 0.0007 179.9957 179.9995 -0.0055 0.0046 179.9987 -179.9943 -0.0001 0.0088 179.9959 -179.9528 0.0343 179.9712 -0.0533 -0.0667 179.9087 0.0 179.9979 -179.9951 0.0028 -0.0046 179.9975 -179.9922 0.0099 0.0001 179.9958 -179.9942 0.0016 -0.0055 -179.9998 179.9988 0.0044 -179.9876 0.0555 -0.0169 -179.9738 179.9833 -0.0568 0.0126 179.9725 0.0127 -179.983 179.9701 -0.0255 -0.0041 179.9861 -179.9645 0.0257 -0.0043 -179.9991 179.9913 -0.0035 0.0 179.9948 -179.9902 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7686 LenP2D= 25451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01308 0.01620 0.01892 0.01924 0.02041 0.02047 0.02102 0.02125 0.02148 0.02151 0.02155 0.02157 0.02161 0.02165 0.02166 0.02169 0.02181 0.02183 0.02189 0.02192 0.02213 0.02251 0.02297 0.02329 0.02339 0.02343 0.02984 0.12772 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16034 0.16291 0.21669 0.21999 0.22059 0.22073 0.22183 0.22879 0.23447 0.23583 0.24038 0.24919 0.24940 0.24969 0.26563 0.33153 0.35059 0.35086 0.35152 0.35199 0.35220 0.35255 0.35266 0.35285 0.35327 0.35399 0.35595 0.36719 0.38577 0.40467 0.42278 0.42280 0.42875 0.43945 0.45249 0.45629 0.46284 0.46489 0.46536 0.46984 0.47038 0.47145 0.47535 0.49142 0.51882 0.53772 0.69085 RFO step: Lambda=-5.26991159D-06. 1 2 3 0.00239654 0.00000332 0.00000000 0.00000140 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.62566 2.54446 2.47083 2.69664 2.74458 2.73196 2.70388 2.70850 2.65714 2.79466 2.64356 2.07277 2.69039 2.06998 2.63731 2.07190 2.06978 2.08613 2.70584 2.06815 2.07249 2.68554 2.68554 2.66785 2.06986 2.66786 2.06987 2.67375 2.07164 2.67374 2.07163 2.07002 2.06108 2.11926 2.12907 2.07405 2.08007 2.08672 2.05379 2.14268 2.08109 2.08762 2.11448 2.09916 2.07816 2.10587 2.11780 2.05235 2.11303 2.08792 2.08390 2.11137 2.10153 2.09592 2.08573 2.11324 2.15198 2.01796 2.07277 2.11955 2.09086 2.16174 2.02547 2.09597 2.09775 2.09782 2.08560 2.09402 2.08128 2.10787 2.09403 2.08129 2.10785 2.10535 2.08302 2.09482 2.10533 2.08302 2.09483 2.08198 2.10060 2.10061 0.00002 -3.14157 0.00000 3.14158 3.14150 -0.00007 1.60637 -1.60374 3.14158 -0.00003 -0.00001 3.14157 -3.14158 0.00004 0.00002 -3.14155 0.00000 -3.14158 -3.14158 0.00003 0.00001 -3.14159 3.14158 -0.00001 -0.00001 -3.14158 3.14155 -0.00002 3.14137 -0.00025 -0.00020 3.14137 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14159 3.14157 -0.00002 0.00002 -3.14159 -3.14157 0.00001 -0.00002 3.14158 3.14158 0.00000 3.08506 -0.05125 0.01150 -3.12481 -3.08502 0.05125 -0.01146 3.12480 -0.00639 3.13460 3.12984 -0.01236 0.00631 -3.13466 -3.12987 0.01235 0.00113 -3.13946 -3.13985 0.00274 -0.00109 3.13950 3.13987 -0.00272 0.00049 -0.00045 -0.00049 -0.00077 -0.00080 -0.00034 -0.00008 0.00012 0.00010 -0.00002 0.00004 -0.00004 -0.00015 -0.00008 -0.00020 -0.00003 -0.00008 0.00011 0.00024 -0.00014 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00004 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00003 0.00041 -0.00009 0.00002 0.00008 0.00013 0.00022 -0.00035 0.00005 0.00018 -0.00023 -0.00005 0.00007 -0.00002 -0.00010 0.00022 -0.00012 -0.00007 -0.00005 0.00012 -0.00010 0.00003 0.00007 0.00014 -0.00016 0.00002 -0.00010 0.00021 -0.00011 0.00007 0.00004 -0.00011 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00008 -0.00065 -0.00098 -0.00041 -0.00008 0.00066 0.00098 -0.00004 0.00005 0.00029 0.00038 0.00003 -0.00005 -0.00029 -0.00038 0.00072 0.00026 0.00063 0.00017 -0.00072 -0.00025 -0.00063 -0.00017 0.00086 -0.00080 -0.00090 -0.00184 -0.00180 -0.00083 -0.00011 0.00029 0.00033 -0.00019 0.00025 -0.00008 -0.00010 -0.00023 -0.00027 -0.00007 -0.00019 0.00045 0.00062 -0.00036 -0.00003 0.00000 0.00000 -0.00002 -0.00013 -0.00002 -0.00013 -0.00005 -0.00018 -0.00006 -0.00018 -0.00015 -0.00018 0.00142 -0.00031 0.00022 0.00009 0.00047 0.00085 -0.00132 0.00018 0.00081 -0.00099 -0.00024 0.00049 -0.00025 -0.00028 0.00124 -0.00097 -0.00038 -0.00034 0.00072 -0.00022 -0.00011 0.00033 0.00044 -0.00089 0.00045 -0.00036 0.00111 -0.00075 0.00039 0.00016 -0.00054 0.00001 0.00004 -0.00014 0.00012 0.00017 -0.00029 0.00012 0.00017 -0.00029 -0.00012 0.00021 -0.00010 -0.00012 0.00022 -0.00010 0.00013 -0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00002 0.00008 -0.00003 0.00160 0.00012 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00006 0.00015 0.00004 0.00014 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00094 -0.00083 0.00052 0.00063 0.00097 0.00083 -0.00049 -0.00063 0.00095 0.00001 0.00084 -0.00010 -0.00101 -0.00005 -0.00086 0.00009 -0.00243 0.00004 -0.00148 0.00099 0.00246 -0.00001 0.00149 -0.00098 0.00151 -0.00125 -0.00098 -0.00209 -0.00242 -0.00047 -0.00016 0.00055 0.00013 0.00014 -0.00006 -0.00008 -0.00036 -0.00015 -0.00085 -0.00006 -0.00023 0.00028 0.00104 -0.00038 -0.00003 0.00004 0.00005 -0.00021 -0.00017 -0.00021 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00022 -0.00031 0.00254 -0.00037 0.00000 0.00037 0.00024 0.00097 -0.00121 -0.00009 0.00051 -0.00042 -0.00009 0.00002 0.00008 -0.00024 0.00078 -0.00054 -0.00035 -0.00081 0.00116 -0.00018 0.00018 0.00000 0.00050 -0.00027 -0.00023 -0.00043 0.00170 -0.00128 0.00050 0.00078 -0.00128 0.00010 0.00013 -0.00025 0.00013 -0.00016 0.00004 0.00013 -0.00017 0.00004 -0.00002 0.00010 -0.00009 -0.00002 0.00011 -0.00009 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00003 0.00114 0.00072 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00010 0.00018 0.00009 0.00018 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00054 -0.00075 -0.00013 -0.00035 0.00057 0.00075 0.00016 0.00035 0.00092 0.00006 0.00113 0.00028 -0.00097 -0.00010 -0.00116 -0.00029 -0.00171 0.00030 -0.00085 0.00116 0.00174 -0.00027 0.00086 -0.00115 2.62717 2.54321 2.46985 2.69455 2.74216 2.73149 2.70373 2.70905 2.65727 2.79480 2.64350 2.07269 2.69003 2.06983 2.63645 2.07183 2.06955 2.08641 2.70688 2.06777 2.07246 2.68558 2.68559 2.66764 2.06969 2.66765 2.06969 2.67358 2.07146 2.67356 2.07146 2.06980 2.06077 2.12181 2.12870 2.07405 2.08043 2.08696 2.05476 2.14147 2.08099 2.08813 2.11406 2.09906 2.07818 2.10594 2.11756 2.05313 2.11249 2.08757 2.08309 2.11253 2.10135 2.09610 2.08574 2.11374 2.15171 2.01774 2.07234 2.12125 2.08959 2.16224 2.02625 2.09470 2.09785 2.09795 2.08535 2.09415 2.08111 2.10791 2.09416 2.08112 2.10789 2.10533 2.08312 2.09473 2.10531 2.08313 2.09474 2.08201 2.10058 2.10059 0.00002 -3.14157 -0.00001 -3.14159 3.14156 -0.00010 1.60751 -1.60302 3.14157 -0.00002 -0.00002 3.14157 -3.14157 0.00005 0.00002 -3.14155 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14156 -0.00002 3.14146 -0.00007 -0.00011 3.14155 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14157 3.14159 -0.00001 3.08452 -0.05200 0.01137 -3.12515 -3.08445 0.05199 -0.01130 3.12514 -0.00547 3.13467 3.13097 -0.01208 0.00533 -3.13476 -3.13103 0.01206 -0.00058 -3.13916 -3.14071 0.00389 0.00065 3.13923 3.14073 -0.00387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000805 0.000140 0.009641 0.002396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.977232e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 3 12 10 13 4 5 6 8 7 10 9 19 9 20 11 21 22 23 12 24 25 14 15 16 26 17 27 18 28 18 29 30 1.3894 1.3465 1.3075 1.427 1.4524 1.4457 1.4308 1.4333 1.4061 1.4789 1.3989 1.0969 1.4237 1.0954 1.3956 1.0964 1.0953 1.1039 1.4319 1.0944 1.0967 1.4211 1.4211 1.4118 1.0953 1.4118 1.0953 1.4149 1.0963 1.4149 1.0963 1.0954 -DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 10 1 1 4 3 3 6 3 3 7 4 4 9 5 5 9 4 4 11 6 6 7 2 2 5 8 8 12 1 1 11 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 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 18 18 18 12 13 4 5 5 6 8 8 7 10 10 9 19 19 9 20 20 11 21 21 7 22 22 5 23 23 12 24 24 11 25 25 14 15 15 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 118.0911 121.4249 121.9868 118.8343 119.179 119.5603 117.6734 122.7662 119.2376 119.6116 121.1508 120.2728 119.07 120.6572 121.3413 117.591 121.0677 119.6291 119.3984 120.9725 120.4091 120.0873 119.5036 121.0797 123.2995 115.6208 118.761 121.4413 119.7977 123.8585 116.051 120.0905 120.1921 120.1963 119.4961 119.9787 119.2483 120.7723 119.9792 119.2489 120.7712 120.6275 119.3482 120.0243 120.6268 119.3481 120.0251 119.2884 120.3555 120.356 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 3 3 13 13 10 10 1 1 5 5 1 1 4 4 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 19 19 5 5 20 20 4 4 21 21 8 8 24 24 2 2 15 15 2 2 14 14 13 13 26 26 13 13 27 27 14 14 28 28 15 15 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 12 12 10 10 13 13 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 5 11 25 5 23 14 15 6 8 6 8 7 10 7 10 9 19 9 19 11 21 11 21 9 20 9 20 2 23 2 23 7 22 7 22 6 22 6 22 12 24 12 24 1 25 1 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 0.0014 -179.9987 0.0 -180.0007 179.9946 -0.0038 92.0379 -91.8878 179.9995 -0.0015 -0.0005 179.9985 -179.9991 0.0025 0.0009 -179.9976 -0.0002 -179.9993 -179.9991 0.0018 0.0003 180.0002 -180.0007 -0.0008 -0.0006 180.0007 179.9978 -0.0009 179.9871 -0.0144 -0.0114 179.9871 0.0005 -179.9995 -180.0004 -0.0004 -0.0001 180.0 179.9986 -0.0014 0.0009 -179.9997 -179.999 0.0004 -0.0011 179.9996 179.9995 0.0002 176.7609 -2.9364 0.6591 -179.0381 -176.7584 2.9361 -0.6568 179.0377 -0.3661 179.5994 179.3265 -0.708 0.3613 -179.6026 -179.3284 0.7076 0.0649 -179.8779 -179.9003 0.1568 -0.0626 179.8803 179.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,16,17,9,11,6,7,8,14,15,12,10,4,5,13,3,1,2/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s6s7;s2s5;s8;s1s11;s2;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.113791 0.000000 1.346500 3.674671 0.000000 2.409864 4.826513 1.410684 0.000000 2.372880 2.423627 1.392034 2.403193 0.000000 3.683406 5.032599 2.442753 1.405250 2.775255 0.000000 3.658240 2.815794 2.434926 2.788656 1.397098 2.403491 0.000000 2.782418 6.062453 2.411504 1.401374 3.674531 2.449728 4.189856 0.000000 4.168321 4.205103 2.822010 2.427270 2.413360 1.391955 1.389359 3.717330 0.000000 2.811456 1.302339 2.476783 3.752923 1.459025 4.233561 2.445520 4.888214 3.728821 0.000000 2.414304 6.344747 2.763858 2.417686 4.155760 3.712274 5.019848 1.387507 4.844785 5.068464 0.000000 1.352746 5.466537 2.316397 2.730488 3.598237 4.135355 4.751305 2.366546 4.967319 4.164202 1.380157 0.000000 4.901659 1.405358 4.775261 6.045839 3.681887 6.386798 4.219552 7.186118 5.608445 2.302470 7.272289 6.218540 0.000000 5.515276 2.419049 5.502762 6.780779 4.498908 7.163013 5.056909 7.865545 6.414185 3.159001 7.873878 6.774149 1.391463 0.000000 5.515603 2.419014 5.502139 6.779465 4.498020 7.160979 5.055052 7.864455 6.411877 3.158682 7.873472 6.774398 1.391340 2.416003 0.000000 6.580159 3.693809 6.733627 8.060260 5.804882 8.514044 6.419242 9.081455 7.787353 4.403316 8.964577 7.774340 2.409975 1.394883 2.789722 0.000000 6.580396 3.693790 6.733102 8.059148 5.804191 8.512342 6.417798 9.080495 7.785474 4.403073 8.964188 7.774515 2.409885 2.789648 1.394925 2.415802 0.000000 7.052689 4.188183 7.271125 8.628655 6.357780 9.114008 7.001085 9.631587 8.389246 4.908514 9.462727 8.229066 2.782825 2.416027 2.416060 1.394835 1.394775 0.000000 4.575372 6.093096 3.431602 2.171342 3.862943 1.087731 3.383768 2.705379 2.142036 5.321046 4.086341 4.797057 7.459357 8.225758 8.223491 9.585016 9.583084 10.196046 0.000000 4.547327 2.507851 3.426716 3.875190 2.177099 3.376649 1.086788 5.276488 2.128585 2.677599 6.084268 5.727870 3.862412 4.698351 4.696219 6.039175 6.037548 6.607652 4.262027 0.000000 3.869948 6.986331 3.408887 2.168812 4.566493 2.705561 4.847006 1.087592 4.091150 5.866767 2.138933 3.354310 8.169112 8.857644 8.856207 10.103454 10.102184 10.671378 2.504996 5.913959 0.000000 5.253981 4.849584 3.907700 3.411783 3.399582 2.152871 2.151642 4.598925 1.085691 4.596252 5.815128 6.029098 6.245465 7.038514 7.035799 8.411008 8.408770 9.018270 2.464655 2.447485 4.791939 0.000000 2.457435 2.083494 2.691720 4.095043 2.203153 4.869821 3.434362 4.995566 4.610278 1.105559 4.866555 3.740410 2.492169 3.167838 3.167678 4.209779 4.209617 4.643856 5.943864 3.775673 6.049544 5.556677 0.000000 3.388841 7.403705 3.846940 3.407632 5.238946 4.602856 6.083153 2.157671 5.821642 6.118003 1.083516 2.152281 8.286030 8.852416 8.852075 9.896184 9.895842 10.378623 4.799947 7.153961 2.477112 6.744858 5.842428 0.000000 2.061699 6.006672 3.271688 3.814446 4.433258 5.218713 5.683577 3.364336 6.009910 4.727312 2.148725 1.085042 6.554592 7.017187 7.018044 7.867736 7.868445 8.260575 5.874450 6.604302 4.270063 7.081226 4.075106 2.499002 0.000000 5.448826 2.659587 5.358871 6.550800 4.392300 6.885114 4.877647 7.627665 6.154758 3.253013 7.692166 6.672376 2.159327 1.086721 3.404051 2.149507 3.876341 3.397551 7.911995 4.557177 8.580100 6.754890 3.361536 8.664627 6.971067 0.000000 5.449526 2.659595 5.357867 6.548528 4.390813 6.881504 4.874362 7.625811 6.150629 3.252555 7.691556 6.672937 2.159141 3.403963 1.086575 3.876268 2.149395 3.397406 7.907962 4.553391 8.577613 6.750007 3.361331 8.664134 6.972694 4.307304 0.000000 7.247277 4.570346 7.444416 8.750942 6.568822 9.217240 7.177139 9.732104 8.512193 5.221485 9.577496 8.385464 3.394885 2.154176 3.875818 1.086096 3.399988 2.153988 10.272480 6.804025 10.747019 9.122826 4.992591 10.477023 8.428375 2.473434 4.962361 0.000000 7.247663 4.570320 7.443568 8.749112 6.567730 9.214430 7.174831 9.730503 8.509121 5.221121 9.576847 8.385755 3.394788 3.875783 2.154186 3.400047 1.086135 2.153985 10.269258 6.801444 10.744885 9.119138 4.992358 10.476448 8.429559 4.962473 2.473286 4.296904 0.000000 7.998673 5.274251 8.294928 9.666862 7.423499 10.186552 8.086891 10.631143 9.474849 5.969068 10.394836 9.124527 3.868893 3.400221 3.400283 2.154067 2.154068 1.086068 11.270257 7.686376 11.682476 10.101915 5.635624 11.276627 9.072173 4.293078 4.292970 2.480768 2.480842 0.000000 1.0289296 0.2003480 0.1781830 -9.93000 -9.92816 -9.92520 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9.110089 9.108394 10.259786 10.258324 10.796924 4.873311 7.229231 2.530721 6.835395 5.840042 0.000000 2.076731 6.055648 3.324296 3.889724 4.516721 5.318436 5.758364 3.429103 6.094059 4.771567 2.197200 1.096717 6.717498 7.272333 7.270249 8.247757 8.245970 8.701977 5.968779 6.656763 4.354116 7.177246 4.057776 2.525585 0.000000 5.616972 2.688897 5.511846 6.736031 4.476499 7.045677 4.967050 7.840947 6.278382 3.341413 7.891570 6.840756 2.177250 1.095321 3.444067 2.185200 3.921602 3.451320 8.082817 4.569470 8.791595 6.858038 3.539744 8.868250 7.165644 0.000000 5.613878 2.688994 5.509679 6.734267 4.475116 7.044799 4.966899 7.838712 6.278264 3.339627 7.888676 6.837455 2.177260 3.444075 1.095326 3.921592 2.185199 3.451310 8.082046 4.570254 8.789593 6.858559 3.536508 8.865184 7.161914 4.342592 0.000000 7.579383 4.636494 7.721630 9.049563 6.736817 9.451897 7.304804 10.084847 8.674214 5.394214 9.953056 8.740492 3.442695 2.170699 3.922584 1.096263 3.437791 2.180810 10.513195 6.817884 11.091286 9.236014 5.321674 10.867827 8.839402 2.509524 5.017821 0.000000 7.577126 4.636549 7.720104 9.048265 6.735907 9.451244 7.304693 10.083134 8.674119 5.393122 9.950798 8.737951 3.442705 3.922598 2.170705 3.437797 1.096262 2.180811 10.512602 6.818390 11.089719 9.236382 5.319555 10.865365 8.836431 5.017830 2.509514 4.347839 0.000000 8.405268 5.363762 8.631244 10.022306 7.633562 10.463111 8.241230 11.051992 9.664638 6.183715 10.852951 9.564866 3.938143 3.448123 3.448122 2.183654 2.183652 1.095410 11.551801 7.711573 12.092934 10.231791 6.032622 11.755876 9.582192 4.357615 4.357611 2.517009 2.517021 0.000000 1.0323687 0.1872149 0.1680647 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7616 LenP2D= 25124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.181549781383 -725.259220956514 -0.077671175131 -725.377315848211 -0.118094891697 -725.383006750003 -0.005690901792 -725.393515678335 -0.010508928332 -725.395021439512 -0.001505761177 -725.395129148847 -0.000107709334 -725.395134876480 -0.000005727634 -725.395137573114 -0.000002696634 -725.395280153061 -0.000142579947 -725.395280421768 -0.000000268707 -725.395280275225 0.000000146543 -725.395280544546 -0.000000269321 -725.395280558125 -0.000000013579 -725.395280558929 -0.000000000804 -725.395280559014 -0.000000000084 -725.395280559023 -0.000000000010 -725.395280559018 0.000000000005 -725.395280559 18 7.229272609739e+02 -3.923172212010e+03 1.356317765719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54763659e+00 1.30386204e-01 2.07515237e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005792767 0.037393121 0.000001131 0.010529929 -0.009624129 0.000009341 0.008180747 -0.000594033 0.000013226 0.018695352 -0.008934453 0.000008194 -0.040964138 -0.024604378 -0.000023578 0.004893383 -0.018800115 -0.000002655 -0.008152039 -0.001956846 -0.000006661 0.021554253 0.009287693 0.000018942 0.020541601 -0.007264318 -0.000001428 -0.004640607 0.012900617 0.000011245 0.028238690 -0.009132999 0.000023376 -0.040536499 0.010247744 -0.000042933 0.007884456 -0.007417396 -0.000127967 -0.004274111 0.000859668 -0.018461455 -0.004353246 0.000866211 0.018454106 -0.003718194 0.001278185 -0.007839894 -0.003707392 0.001245052 0.007905134 -0.014784081 0.006708835 -0.000015526 0.006811142 0.000655441 0.000009509 -0.009054098 0.003520444 -0.000004541 0.004683302 -0.004812692 0.000000625 0.001383141 -0.006222121 0.000003289 0.005594050 0.000368680 -0.000004221 0.004546747 0.005152903 0.000002000 -0.001726196 0.007885769 0.000001635 0.004640569 -0.002375640 -0.003562216 0.004689601 -0.002406582 0.003638897 -0.002523752 0.001504989 -0.005945650 -0.002510925 0.001485093 0.005927491 -0.006128917 0.002785258 0.000010584 0.040964138 0.010824758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.412345298202 -725.412407772882 -0.000062474680 -725.412393338530 0.000014434352 -725.412410612562 -0.000017274032 -725.412530276087 -0.000119663524 -725.412530281650 -0.000000005563 -725.412530545020 -0.000000263371 -725.412530664272 -0.000000119251 -725.412530705097 -0.000000040825 -725.412530705324 -0.000000000227 -725.412530705511 -0.000000000187 -725.412530705525 -0.000000000015 -725.412530705550 -0.000000000025 -725.412530706 13 7.216814786314e+02 -3.877309502213e+03 1.334132015839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 2818572288 MDV= 2599801470 LenX= 2599801470 LenY= 2599759413 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008849 -14.003232 -9.956910 -9.949424 -9.946804 -9.937537 -9.935807 -9.934380 -9.927802 -9.926884 -9.926709 -9.923774 -9.919297 -9.900010 -9.900009 -9.897426 -9.897408 -9.894869 -0.878060 -0.855561 -0.786946 -0.762655 -0.747164 -0.699259 -0.694939 -0.667207 -0.661809 -0.601711 -0.586464 -0.583983 -0.541963 -0.540281 -0.506075 -0.489278 -0.472323 -0.466618 -0.452181 -0.428523 -0.415407 -0.403603 -0.401716 -0.391542 -0.382535 -0.380732 -0.375143 -0.367859 -0.366297 -0.338642 -0.326653 -0.320439 -0.318112 -0.308559 -0.307171 -0.295343 -0.269093 -0.249781 -0.243323 -0.218420 -0.215005 -0.213733 -0.181084 -0.106975 -0.068578 -0.060871 -0.030091 -0.022447 -0.001804 0.037555 0.091979 0.098024 0.104725 0.107877 0.112476 0.122412 0.123069 0.133633 0.136698 0.140709 0.147666 0.148644 0.158086 0.158665 0.178422 0.185107 0.191603 0.205160 0.209333 0.226323 0.226491 0.233117 0.244995 0.246318 0.252718 0.263448 0.263938 0.281500 0.283080 0.288149 0.289639 0.299870 0.303829 0.312681 0.322488 0.334807 0.336892 0.339962 0.346625 0.347270 0.352917 0.362366 0.364135 0.364381 0.366566 0.373293 0.382769 0.384767 0.388554 0.393286 0.393541 0.410822 0.411439 0.414104 0.422129 0.428328 0.430157 0.439851 0.447888 0.453717 0.466933 0.477581 0.492814 0.512972 0.518894 0.527128 0.528866 0.543694 0.564300 0.586790 0.595613 0.603213 0.615917 0.620697 0.631772 0.633591 0.643277 0.644097 0.655920 0.673266 0.683536 0.694404 0.705882 0.734553 0.746911 0.753019 0.792433 0.836978 0.881281 0.901368 0.910188 0.919527 0.925892 0.940314 0.955518 0.962034 0.967508 1.003895 1.009468 1.033384 1.042912 1.086860 1.106525 1.118706 1.122935 1.161838 1.165788 1.192620 1.222012 1.237036 1.285365 1.302509 1.335086 1.393138 1.435474 1.476045 1.495428 1.515915 22.257025 22.342803 22.447642 22.527317 22.539912 22.547659 22.562458 22.593149 22.614797 22.641956 22.652036 22.672608 22.713432 22.717805 22.769843 22.777905 31.534791 31.558083 22.045714 22.045677 15.953222 15.955431 15.954308 15.953478 15.954522 15.955544 15.955085 15.954349 15.953226 15.955367 15.954102 15.956029 15.956513 15.954379 15.956015 15.956388 1.806778 1.923078 1.576699 1.545269 1.633853 1.673391 1.676101 1.607367 1.718218 1.618002 1.543704 1.578196 1.557294 1.449917 1.474250 1.366330 1.267783 1.242753 1.251825 1.274429 1.411326 1.367222 1.342371 1.445619 1.015991 1.308791 1.354737 1.343487 1.183627 1.372749 1.131239 1.362772 1.311612 1.225454 1.354394 1.272783 1.361540 1.395486 1.189016 1.129912 1.402865 1.819652 1.583506 1.538281 1.613688 1.482290 1.371654 1.505299 1.643156 1.705396 1.253811 1.237313 1.342921 1.570620 1.237188 1.909069 1.265298 1.235261 1.168461 1.160390 1.133786 1.333733 1.289969 1.289014 1.471771 1.545701 1.593370 1.379928 1.129514 0.899514 1.321981 1.096203 1.290773 1.276396 1.429767 1.142330 1.438551 1.784012 1.280576 1.549598 1.323428 1.394084 1.673069 1.353848 1.928967 1.861332 2.135686 1.331452 1.395254 2.047847 1.340786 1.506653 1.592732 2.023262 1.931836 1.905387 1.523366 1.922892 1.794775 1.435908 1.497096 1.866466 1.801315 1.936297 1.761754 1.565074 2.153780 2.060588 2.369410 2.091359 2.225297 1.855757 1.984917 2.560051 1.567062 1.593938 2.400029 2.363852 2.068194 2.377512 2.115331 2.666597 2.114406 2.200042 2.491722 3.251319 2.589045 2.027627 2.755058 2.200726 2.439624 2.327811 2.545998 2.241071 1.991967 2.473407 2.157524 2.642461 2.849712 2.844463 2.750749 2.968063 2.815571 2.964947 2.904448 2.952415 2.919860 2.874244 2.815841 2.802135 3.073602 2.804857 2.663675 2.753150 2.756605 2.513828 2.584026 2.997933 2.862255 2.625105 2.695250 2.637528 2.787545 3.320313 2.859675 3.531155 3.181327 3.863006 57.412392 57.408436 57.407867 57.404374 57.407519 57.409407 57.405979 57.405113 57.400518 57.392211 57.399814 57.395282 57.395592 57.392202 57.380012 57.380857 80.068970 80.067363 7.216814786314D+02 PT896.500S Sat Sep 2 21:02:55 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 29 30 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.022439 -0.106377 -0.133452 0.420655 0.339581 -0.413917 -0.366327 -0.331585 -0.246002 -0.406325 -0.182159 -0.389519 0.344988 -0.402406 -0.402509 -0.215318 -0.215283 -0.257507 0.241504 0.290314 0.249491 0.240951 0.280305 0.241481 0.252802 0.249519 0.249593 0.229988 0.229955 0.229999 0.00000 -9.93754 -9.93581 -9.93438 -9.92780 -9.92688 -9.92671 -9.92377 -9.91930 -9.90001 -9.90001 -9.89743 -9.89741 -9.89487 -0.87806 -0.85556 -0.78695 -0.76265 -0.74716 -0.69926 -0.69494 -0.66721 -0.66181 -0.60171 -0.58646 -0.58398 -0.54196 -0.54028 -0.50608 -0.48928 -0.47232 -0.46662 -0.45218 -0.42852 -0.41541 -0.40360 -0.40172 -0.39154 -0.38254 -0.38073 -0.37514 -0.36786 -0.36630 -0.33864 -0.32665 -0.32044 -0.31811 -0.30856 -0.30717 -0.29534 -0.26909 -0.24978 -0.24332 -0.21842 -0.21501 -0.21373 -0.18108 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15975 0.83029 0.88709 0.75527 1.14354 0.95143 0.82804 0.23968 -0.04610 0.28641 1.15967 0.83043 0.87135 0.79295 0.93775 1.14568 0.85179 -0.07819 0.31997 0.28541 1.17437 0.81371 0.75871 0.46588 0.93028 0.86862 0.77619 0.07868 0.05901 0.22658 1.17434 0.81389 0.75766 0.40497 0.91392 0.92625 0.77241 -0.24366 -0.15438 0.21240 1.17436 0.81384 0.75607 0.44433 0.90752 0.92469 0.77330 -0.14068 -0.22602 0.21976 1.17439 0.81403 0.75460 0.56122 0.94486 0.91314 0.75052 0.17593 0.07007 0.24353 1.17440 0.81397 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0.51500 0.25089 0.50719 0.20624 0.51314 0.25437 0.51623 0.23928 0.51394 0.24386 0.51394 0.24387 0.51612 0.26076 0.51612 0.26077 0.51602 0.25823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.035401 -0.116794 -0.152041 0.422193 0.352835 -0.402277 -0.379605 -0.315652 -0.237604 -0.390588 -0.179175 -0.373294 0.329536 -0.389551 -0.389487 -0.204126 -0.204174 -0.256344 0.237695 0.284473 0.245335 0.234108 0.286574 0.232490 0.244493 0.242208 0.242197 0.223115 0.223112 0.225750 0.00000 1.52601164e+00 7.55914603e-02 1.74217527e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8787 0.1921 0.0004 3.8835 -81.5417 -98.6590 -102.6954 -3.1804 0.0012 0.0109 12.7570 -4.3603 -8.3967 -3.1804 0.0012 0.0109 80.4521 -10.6559 -0.0801 51.3795 31.6040 -0.0279 -32.2068 -0.2723 -0.0283 0.0229 -6244.6631 -1044.8147 -341.8106 -111.7003 0.0646 39.7323 -0.2726 -0.0827 -0.4451 -1321.5538 -1222.7770 -288.0027 0.0534 0.0024 -9.6642 0 -725.4125307 3.392E-9 2.999E-4 9.484501,-3.2417465,-6.2427545,-2.3645576,0.0008888,0.0080967 C01 [X(C16H12N2)] 1.5260116 0.0755915 0.0001742 @ 0.000303024 0.000775854 0.000000618 -0.000426620 0.000946625 -0.000018420 0.000525540 -0.001154912 0.000000993 -0.001139349 0.000380074 -0.000000814 0.000494418 0.000574902 -0.000001486 0.000272556 0.000191120 0.000001374 -0.000209293 -0.000041673 -0.000001878 0.000204221 0.000168924 0.000000408 -0.000189198 -0.000141447 0.000000173 -0.000194667 -0.000808828 0.000015078 0.000538287 -0.000238099 0.000000327 -0.000679884 -0.000265654 -0.000001331 0.000660956 -0.000443223 0.000005999 0.000007954 0.000006044 0.000052855 0.000010825 0.000018775 -0.000051634 -0.000048564 -0.000074935 -0.000073220 -0.000048876 -0.000076056 0.000073104 0.000083752 0.000150566 0.000000353 -0.000052506 -0.000029128 -0.000000576 0.000160628 -0.000084485 0.000000223 -0.000059150 -0.000069160 -0.000000148 0.000009369 0.000080178 0.000000049 -0.000091797 0.000107192 -0.000002295 -0.000201315 0.000022450 -0.000000005 0.000079672 -0.000008550 0.000000594 -0.000044366 0.000036181 0.000038106 -0.000044519 0.000036455 -0.000038650 0.000012131 -0.000007371 0.000073387 0.000011122 -0.000007757 -0.000073394 0.000055649 -0.000044061 0.000000209 220.18459999999993 AuxInfo=1/0/N:18,16,17,9,11,6,7,8,14,15,12,10,4,5,13,3,1,2/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s6s7;s2s5;s8;s1s11;s2;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000150761 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:18,16,17,9,11,6,7,8,14,15,12,10,4,5,13,3,1,2/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s6s7;s2s5;s8;s1s11;s2;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25307.inp" -scrdir="/scratch/" chk=000150761-Freq.chk nprocshared=8 mem=21GB #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 000150761 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001155 0.000300 0.016299 0.005224 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.621095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.0834712982 204 480 204 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,16,17,9,11,6,7,8,14,15,12,10,4,5,13,3,1,2/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s6s7;s2s5;s8;s1s11;s2;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154859 0.000000 1.389442 3.724941 0.000000 2.485533 4.925804 1.452370 0.000000 2.440918 2.427560 1.445692 2.499352 0.000000 3.774671 5.139578 2.491402 1.430834 2.863144 0.000000 3.718634 2.882423 2.460264 2.840861 1.406100 2.449498 0.000000 2.855495 6.175295 2.469257 1.433277 3.791746 2.514237 4.273347 0.000000 4.242290 4.305801 2.853096 2.454043 2.467079 1.398910 1.423692 3.781889 0.000000 2.847352 1.307509 2.527831 3.852568 1.478871 4.342014 2.513072 4.996999 3.825674 0.000000 2.451846 6.419165 2.798722 2.445364 4.244414 3.772887 5.081651 1.395603 4.898661 5.138497 0.000000 1.346470 5.501261 2.346357 2.793161 3.664118 4.222399 4.806493 2.433305 5.034350 4.193765 1.431870 0.000000 5.046877 1.426998 4.913048 6.218607 3.754409 6.541329 4.308836 7.381774 5.732422 2.385687 7.446882 6.358766 0.000000 5.738469 2.468935 5.702910 7.009311 4.619539 7.356929 5.170617 8.126209 6.562300 3.289789 8.127031 6.998285 1.421127 0.000000 5.736749 2.468988 5.701719 7.008347 4.618774 7.356448 5.170529 8.124984 6.562230 3.288756 8.125436 6.996454 1.421128 2.455191 0.000000 6.894916 3.757398 6.999972 8.348632 5.967252 8.744350 6.547335 9.418270 7.950413 4.573989 9.316623 8.104568 2.453096 1.411763 2.826337 0.000000 6.893526 3.757444 6.999032 8.347849 5.966682 8.743961 6.547274 9.417245 7.950364 4.573272 9.315271 8.103032 2.453110 2.826351 1.411771 2.441819 0.000000 7.414390 4.268467 7.574934 8.952795 6.547597 9.370933 7.146751 10.010924 8.570296 5.106155 9.866190 8.612709 2.842733 2.455655 2.455646 1.414889 1.414880 0.000000 4.664203 6.215043 3.481565 2.185293 3.960007 1.096865 3.448350 2.750554 2.173674 5.438877 4.136496 4.882625 7.624362 8.428154 8.427731 9.821687 9.821339 10.458609 0.000000 4.583832 2.527719 3.441710 3.936166 2.145626 3.445861 1.095386 5.368393 2.199165 2.694619 6.143652 5.764988 3.874121 4.719800 4.720225 6.054869 6.055199 6.632194 4.360505 0.000000 3.951894 7.104066 3.467769 2.190698 4.683342 2.757036 4.927759 1.096400 4.147670 5.980669 2.173637 3.440266 8.363778 9.114060 9.112962 10.432099 10.431170 11.041309 2.537865 6.011099 0.000000 5.337327 4.952271 3.948273 3.448554 3.449719 2.166294 2.182297 4.675848 1.095280 4.694241 5.883098 6.109358 6.352927 7.158073 7.158350 8.529199 8.529432 9.147675 2.507290 2.528414 4.861658 0.000000 2.422093 2.124416 2.683341 4.130503 2.194908 4.921893 3.469311 5.031556 4.661008 1.103933 4.867247 3.699102 2.673918 3.419704 3.417802 4.538869 4.537477 5.014737 5.999860 3.781935 6.091979 5.615899 0.000000 3.421485 7.480914 3.891826 3.450596 5.337377 4.683900 6.160510 2.176897 5.895291 6.189556 1.094416 2.192137 8.462560 9.110089 9.108395 10.259786 10.258324 10.796924 4.873311 7.229231 2.530721 6.835395 5.840042 0.000000 2.076732 6.055648 3.324296 3.889724 4.516721 5.318436 5.758365 3.429104 6.094060 4.771567 2.197201 1.096718 6.717498 7.272334 7.270249 8.247757 8.245970 8.701977 5.968779 6.656763 4.354116 7.177246 4.057777 2.525586 0.000000 5.616972 2.688896 5.511846 6.736030 4.476499 7.045677 4.967050 7.840946 6.278382 3.341413 7.891570 6.840756 2.177249 1.095322 3.444067 2.185200 3.921602 3.451321 8.082817 4.569469 8.791595 6.858038 3.539744 8.868250 7.165643 0.000000 5.613877 2.688994 5.509679 6.734267 4.475116 7.044798 4.966899 7.838712 6.278264 3.339628 7.888677 6.837455 2.177261 3.444075 1.095325 3.921592 2.185199 3.451310 8.082046 4.570254 8.789593 6.858559 3.536508 8.865184 7.161914 4.342592 0.000000 7.579382 4.636494 7.721630 9.049562 6.736817 9.451896 7.304804 10.084847 8.674214 5.394214 9.953056 8.740492 3.442695 2.170699 3.922585 1.096263 3.437791 2.180811 10.513195 6.817883 11.091286 9.236014 5.321674 10.867827 8.839402 2.509524 5.017821 0.000000 7.577126 4.636549 7.720104 9.048265 6.735907 9.451243 7.304693 10.083134 8.674119 5.393123 9.950798 8.737951 3.442706 3.922598 2.170705 3.437796 1.096262 2.180810 10.512602 6.818390 11.089719 9.236383 5.319555 10.865365 8.836431 5.017830 2.509515 4.347838 0.000000 8.405268 5.363761 8.631245 10.022306 7.633562 10.463111 8.241230 11.051992 9.664638 6.183715 10.852952 9.564867 3.938143 3.448123 3.448122 2.183654 2.183652 1.095410 11.551801 7.711572 12.092934 10.231791 6.032623 11.755876 9.582193 4.357615 4.357612 2.517009 2.517021 0.000000 C16H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:18,16,17,9,11,6,7,8,14,15,12,10,4,5,13,3,1,2/E:(2,3)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:30N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s4;s6s7;s2s5;s8;s1s11;s2;s13;s13;s14;s15;s16s17;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0323688 0.1872149 0.1680647 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7616 LenP2D= 25124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.217846909069 -725.288301456484 -0.070454547415 -725.387074770458 -0.098773313974 -725.396939345834 -0.009864575376 -725.410350898300 -0.013411552466 -725.412285479025 -0.001934580725 -725.412401708493 -0.000116229468 -725.412409094197 -0.000007385703 -725.412530356973 -0.000121262776 -725.412528981057 0.000001375916 -725.412530865712 -0.000001884654 -725.412530861108 0.000000004604 -725.412530894770 -0.000000033662 -725.412530896030 -0.000000001260 -725.412530896087 -0.000000000057 -725.412530896080 0.000000000007 -725.412530896077 0.000000000003 -725.412530896 17 7.216814785397e+02 -3.877309492329e+03 1.334132011595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 2818572288 MDV= 2599801134 LenX= 2599801134 LenY= 2599759077 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941000. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.38D-15 1.08D-09 XBig12= 7.66D+02 1.80D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 2.01D+02 2.97D+00. 90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 7.70D-01 1.01D-01. 90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 3.99D-04 1.97D-03. 74 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 1.09D-07 2.45D-05. 14 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 1.07D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 2.68D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.849 -4.130 180.987 -0.011 -0.019 112.847 549.274 -10.489 399.290 -0.031 -0.052 213.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1263.100S Sat Sep 2 21:05:42 2017 -14.00885 -14.00323 -9.95691 -9.94942 -9.94680 -9.93754 -9.93581 -9.93438 -9.92780 -9.92688 -9.92671 -9.92377 -9.91930 -9.90001 -9.90001 -9.89743 -9.89741 -9.89487 -0.87806 -0.85556 -0.78695 -0.76265 -0.74716 -0.69926 -0.69494 -0.66721 -0.66181 -0.60171 -0.58646 -0.58398 -0.54196 -0.54028 -0.50608 -0.48928 -0.47232 -0.46662 -0.45218 -0.42852 -0.41541 -0.40360 -0.40172 -0.39154 -0.38254 -0.38073 -0.37514 -0.36786 -0.36630 -0.33864 -0.32665 -0.32044 -0.31811 -0.30856 -0.30717 -0.29534 -0.26909 -0.24978 -0.24332 -0.21842 -0.21501 -0.21373 -0.18108 -0.10697 -0.06858 -0.06087 -0.03009 -0.02245 -0.00180 0.03755 0.09198 0.09802 0.10472 0.10788 0.11248 0.12241 0.12307 0.13363 0.13670 0.14071 0.14767 0.14864 0.15809 0.15866 0.17842 0.18511 0.19160 0.20516 0.20933 0.22632 0.22649 0.23312 0.24500 0.24632 0.25272 0.26345 0.26394 0.28150 0.28308 0.28815 0.28964 0.29987 0.30383 0.31268 0.32249 0.33481 0.33689 0.33996 0.34663 0.34727 0.35292 0.36237 0.36414 0.36438 0.36657 0.37329 0.38277 0.38477 0.38855 0.39329 0.39354 0.41082 0.41144 0.41410 0.42213 0.42833 0.43016 0.43985 0.44789 0.45372 0.46693 0.47758 0.49281 0.51297 0.51889 0.52713 0.52887 0.54369 0.56430 0.58679 0.59561 0.60321 0.61592 0.62070 0.63177 0.63359 0.64328 0.64410 0.65592 0.67327 0.68354 0.69440 0.70588 0.73455 0.74691 0.75302 0.79243 0.83698 0.88128 0.90137 0.91019 0.91953 0.92589 0.94031 0.95552 0.96203 0.96751 1.00389 1.00947 1.03338 1.04291 1.08686 1.10652 1.11871 1.12294 1.16184 1.16579 1.19262 1.22201 1.23704 1.28536 1.30251 1.33509 1.39314 1.43547 1.47604 1.49543 1.51591 22.25703 22.34280 22.44764 22.52732 22.53991 22.54766 22.56246 22.59315 22.61480 22.64196 22.65204 22.67261 22.71343 22.71781 22.76984 22.77791 31.53479 31.55808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.035403 -0.116793 -0.152039 0.422192 0.352836 -0.402276 -0.379606 -0.315651 -0.237604 -0.390589 -0.179175 -0.373293 0.329534 -0.389550 -0.389486 -0.204126 -0.204174 -0.256343 0.237695 0.284473 0.245334 0.234108 0.286574 0.232490 0.244493 0.242207 0.242197 0.223115 0.223112 0.225750 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 18 N N C C C C C C C C C C C C C C C C -0.035403 -0.116793 -0.152039 0.422192 0.352836 -0.164581 -0.095133 -0.070317 -0.003496 -0.104015 0.053315 -0.128800 0.329534 -0.147343 -0.147289 0.018988 0.018938 -0.030594 0.00000 -1.52605529e+00 -7.48301895e-02 6.85770048e-05 3.07849175e+02 -4.13044794e+00 1.80986995e+02 -1.12794406e-02 -1.90556249e-02 1.12847005e+02 -73.5531 -2.2167 -1.5960 -0.0005 -0.0002 0.0006 5.9691 47.6666 48.0830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.5525 47.6666 48.0445 60.3343 152.4276 153.9160 181.7486 210.9381 262.2386 307.0996 389.8003 406.7060 428.2375 447.8642 472.2202 492.0203 506.8307 545.2553 552.0393 564.5206 613.7115 633.8241 652.0645 695.2733 734.7138 760.7952 773.2726 801.7575 807.0580 829.0390 832.3209 853.7570 869.4268 898.0066 936.9603 951.1673 960.6750 981.6543 983.2984 988.6305 1000.4608 1014.6103 1016.6588 1023.6480 1032.8822 1075.0812 1077.9337 1141.1037 1168.4973 1168.6751 1178.5522 1192.4777 1218.6170 1241.9169 1267.8852 1306.1752 1330.8964 1349.4984 1370.8744 1378.4718 1401.7045 1425.9466 1434.6429 1454.8903 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0.5078 0.9875 1.7715 0.7471 0.6942 0.7678 0.7430 1.1301 1.3226 0.7930 0.8265 0.9253 2.2408 1.4062 1.5750 1.4365 1.0485 1.0263 1.2153 0.8461 0.9353 1.5786 1.7637 1.6105 1.9498 1.3830 1.8914 3.5658 6.6413 2.7797 2.4590 3.3831 2.9149 3.2996 3.1710 5.2946 9.7420 9.0647 8.4649 9.4037 11.4204 11.8749 5.9386 6.2285 6.2550 6.2566 6.2792 6.3032 6.3584 6.3723 6.4216 6.4719 6.5043 6.4930 1.7431 0.9653 2.5358 0.3877 1.3279 2.0490 6.4249 0.4574 14.5494 0.3667 0.7304 2.3339 12.4878 0.0020 1.0167 6.0055 3.8720 15.5894 6.2429 1.0894 0.0417 12.5543 0.0436 35.8346 28.5047 41.7476 3.1599 5.0524 70.1729 47.6103 0.0028 47.4163 21.9254 9.8618 0.0032 0.3293 0.0046 0.5818 0.0826 1.5799 0.5200 17.1063 16.7270 7.7545 3.7495 3.2576 7.7214 11.7022 40.5198 0.3666 0.4598 44.1664 2.4485 3.4120 36.9745 0.1165 13.5083 0.4859 2.7740 27.2179 0.0922 9.0318 2.0843 1.0343 59.6400 43.8182 53.4700 5.1915 5.6303 105.8812 54.9656 144.5062 7.0193 3.5386 8.6957 6.9209 6.8405 13.8120 11.3935 20.8364 32.4626 22.8203 30.8507 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