Gaussian 09 GINC-KIMIK2073 CBGUSER 000132797 EM64L-G09RevD.01 9-Jul-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 160.1311 0 1 AuxInfo=1/0/N:13,11,12,5,4,10,8,7,3,9,6,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.3,11.3/rA:25NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s1s6;s1s7;s8;s9;s11s12;s3;s4;s4;s5;s5;s10;s1;s11;s2;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13780.inp" -scrdir="/scratch/" chk=000132797.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132797 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 14 14 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 10 11 11 12 12 13 9 10 20 3 22 23 4 5 14 7 15 16 8 17 18 7 8 9 10 11 12 19 13 21 13 24 25 1.3784 1.3819 1.0104 1.4621 1.0191 1.019 1.5662 1.5671 1.0995 1.4922 1.0975 1.0965 1.5076 1.0967 1.0973 1.4103 1.3992 1.3808 1.375 1.3967 1.3954 1.0809 1.404 1.0868 1.4072 1.084 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 3 3 22 2 2 2 4 4 5 3 3 3 7 7 15 3 3 3 8 8 17 7 7 8 4 4 6 5 5 6 1 1 6 1 1 7 8 8 13 9 9 13 11 11 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 20 20 22 23 23 4 5 14 5 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 9 9 6 10 10 6 11 11 6 12 12 7 19 19 13 21 21 13 24 24 12 25 25 110.3434 124.9726 124.6836 109.6779 109.6786 106.4757 109.59 109.6286 108.035 114.559 107.4114 107.3857 110.1821 110.0247 109.9483 108.6442 110.2791 107.7172 111.1816 109.3848 110.2275 109.7217 108.2766 107.9856 127.7102 109.5949 122.6939 119.3345 134.0814 106.5823 117.3078 125.6782 116.9521 105.7133 133.1218 121.1648 107.7658 120.2531 131.9811 120.4391 120.1422 119.4186 116.6645 121.9702 121.3643 122.0709 119.0341 118.8948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 10 10 20 20 9 9 20 20 22 22 22 23 23 23 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 1 1 6 6 8 8 21 21 9 9 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 12 6 12 7 19 7 19 4 5 14 4 5 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 6 10 6 10 6 10 6 11 6 11 6 11 4 10 4 10 5 11 5 11 1 12 1 12 1 19 1 19 13 21 13 21 13 24 13 24 12 25 12 25 11 25 11 25 0.1674 -179.7098 179.9398 0.0626 -0.1679 179.7635 -179.941 -0.0097 175.0202 -58.4451 58.2827 58.4192 -175.046 -58.3182 171.4378 51.6701 -66.81 47.7507 -72.017 169.5029 -71.4325 168.7998 50.3197 -172.8555 65.8124 -52.775 -49.1891 -170.5212 70.8914 70.0085 -51.3236 -169.9109 -23.481 157.0813 97.1195 -82.3182 -145.0367 35.5257 25.4133 -157.5453 146.548 -36.4105 -95.817 81.2245 0.7946 -179.6269 -179.573 0.0055 -1.7521 -179.0563 178.6593 1.3552 -0.1047 179.7905 179.5497 -0.555 179.5853 -0.3349 0.0968 -179.8234 -178.3789 1.7435 -1.328 178.7944 179.5766 -0.0633 -0.2853 -179.9252 0.5498 -179.623 -179.5718 0.2555 0.2829 -179.5447 179.9251 0.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5008 LenP2D= 17759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.57D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.00858 0.00867 0.01110 0.01513 0.01672 0.01958 0.02015 0.02035 0.02051 0.02087 0.02111 0.02120 0.02209 0.02295 0.03201 0.03381 0.03853 0.04571 0.05220 0.05536 0.05798 0.06061 0.08741 0.09052 0.09283 0.10450 0.14796 0.15550 0.15944 0.15999 0.16000 0.16003 0.16018 0.16035 0.18715 0.20948 0.22177 0.23307 0.24485 0.24803 0.25218 0.25470 0.25959 0.30800 0.32687 0.33828 0.33956 0.34017 0.34060 0.34224 0.34897 0.35110 0.35173 0.35311 0.35605 0.36098 0.40650 0.41560 0.43627 0.44108 0.44488 0.44649 0.45262 0.45937 0.46488 0.46847 0.49554 0.51002 RFO step: Lambda=-6.00608886D-07. 1 2 0.00090911 0.00000085 0.00000515 0.00000510 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64975 2.67853 1.92217 2.79419 1.93874 1.93891 2.95345 2.94948 2.11345 2.85383 2.09570 2.09431 2.87749 2.09479 2.09678 2.72060 2.66881 2.69412 2.63152 2.66079 2.67494 2.05758 2.70569 2.07241 2.67263 2.07030 2.07182 1.91035 2.19502 2.17773 1.98601 1.98501 1.94635 1.89715 1.89708 1.97492 1.96158 1.86620 1.86815 1.91359 1.87127 1.91265 1.94279 1.95563 1.86548 1.95308 1.91273 1.86977 1.93609 1.92668 1.86215 2.22619 1.90999 2.14697 2.06663 2.36344 1.85311 2.01483 2.22971 2.03854 1.84797 2.33581 2.09940 1.90330 2.10156 2.27832 2.10304 2.10098 2.07916 2.03786 2.13910 2.10621 2.14048 2.07156 2.07114 -0.00689 3.13261 -3.13492 0.00458 0.00924 -3.13331 3.13744 -0.00512 -3.08206 -0.94194 1.13079 0.94659 3.08671 -1.12374 3.02105 0.90971 -1.10890 0.92040 -1.19095 3.07363 -1.12456 3.04728 1.02867 -3.05898 1.06892 -0.94498 -0.95829 -3.11357 1.15571 1.08551 -1.06977 -3.08367 -0.45698 2.68880 1.61057 -1.52684 -2.58469 0.56109 0.49471 -2.66334 2.63678 -0.52128 -1.58603 1.53910 0.01496 -3.12969 -3.13526 0.00327 -0.03023 3.12594 3.12107 -0.00594 0.00223 -3.13761 3.13566 -0.00418 3.13025 -0.01025 -0.00751 3.13517 -3.11349 0.02450 0.01144 -3.13375 -3.13088 0.00628 0.00838 -3.13765 -0.00741 3.13629 3.13773 -0.00175 -0.00282 3.13667 -3.14007 -0.00058 0.00014 0.00003 0.00003 0.00007 0.00006 0.00006 -0.00008 -0.00004 0.00007 0.00000 -0.00001 0.00005 0.00000 0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00011 0.00004 0.00001 0.00001 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00008 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00007 0.00004 0.00001 -0.00002 -0.00010 -0.00006 -0.00005 0.00000 -0.00002 0.00005 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00004 0.00006 -0.00002 -0.00001 -0.00007 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00007 0.00002 0.00009 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00006 -0.00002 0.00026 0.00011 0.00012 0.00001 0.00014 -0.00002 0.00008 -0.00002 -0.00007 0.00008 -0.00009 -0.00002 -0.00010 -0.00006 0.00000 0.00014 0.00007 0.00004 -0.00001 0.00005 -0.00002 0.00006 -0.00001 -0.00001 -0.00005 -0.00003 0.00009 -0.00046 -0.00039 -0.00067 -0.00022 -0.00013 -0.00015 0.00027 0.00011 0.00013 0.00030 0.00018 0.00000 -0.00034 -0.00011 -0.00004 0.00024 -0.00016 0.00031 -0.00021 -0.00023 0.00004 -0.00008 0.00008 0.00001 0.00016 -0.00005 -0.00011 0.00020 -0.00013 -0.00007 0.00002 -0.00010 0.00009 0.00008 -0.00007 -0.00001 0.00010 -0.00013 0.00003 -0.00006 0.00001 0.00005 -0.00006 0.00010 -0.00004 0.00145 0.00116 0.00035 0.00007 -0.00208 -0.00078 -0.00100 0.00030 -0.00094 -0.00083 -0.00084 0.00070 0.00081 0.00080 -0.00132 -0.00120 -0.00125 -0.00118 -0.00106 -0.00111 -0.00155 -0.00143 -0.00149 0.00139 0.00160 0.00147 0.00120 0.00141 0.00128 0.00156 0.00177 0.00164 0.00063 0.00140 0.00084 0.00161 0.00049 0.00126 -0.00060 -0.00061 -0.00078 -0.00079 -0.00100 -0.00101 -0.00020 -0.00076 -0.00035 -0.00091 0.00016 0.00017 0.00033 0.00034 -0.00033 -0.00009 -0.00048 -0.00024 0.00110 -0.00038 0.00180 0.00032 -0.00023 -0.00005 -0.00023 -0.00005 0.00034 0.00006 0.00002 -0.00026 0.00003 0.00038 -0.00015 0.00021 0.00008 -0.00028 0.00035 0.00000 0.00024 0.00003 0.00007 -0.00019 -0.00001 -0.00003 -0.00030 -0.00024 0.00017 -0.00010 -0.00003 0.00016 -0.00005 0.00016 -0.00007 -0.00008 0.00004 -0.00005 0.00013 0.00002 -0.00004 0.00002 -0.00007 0.00010 0.00003 0.00002 0.00002 0.00007 -0.00013 0.00007 0.00095 0.00074 0.00055 0.00045 0.00023 0.00024 0.00066 -0.00067 -0.00092 -0.00043 0.00000 -0.00034 0.00044 -0.00003 0.00038 -0.00042 -0.00051 0.00013 -0.00008 0.00044 0.00049 -0.00006 0.00007 -0.00001 0.00009 -0.00018 0.00009 0.00023 -0.00030 0.00006 -0.00009 0.00011 -0.00002 -0.00013 0.00011 0.00002 -0.00011 0.00003 0.00007 0.00000 -0.00011 0.00011 0.00008 -0.00007 -0.00001 0.00077 -0.00009 -0.00008 -0.00094 -0.00089 -0.00138 -0.00005 -0.00054 0.00087 0.00210 0.00126 -0.00148 -0.00025 -0.00109 0.00135 0.00106 0.00079 0.00033 0.00005 -0.00022 0.00149 0.00121 0.00094 -0.00098 -0.00022 -0.00061 0.00016 0.00092 0.00053 -0.00086 -0.00010 -0.00049 -0.00037 -0.00022 -0.00038 -0.00022 0.00039 0.00054 -0.00049 -0.00043 -0.00151 -0.00145 -0.00067 -0.00062 0.00058 0.00046 -0.00003 -0.00014 -0.00012 -0.00017 0.00055 0.00050 -0.00039 0.00033 -0.00096 -0.00024 0.00048 0.00103 0.00062 0.00117 -0.00038 0.00000 -0.00032 0.00006 0.00075 0.00100 -0.00021 0.00004 -0.00012 -0.00014 -0.00049 -0.00051 0.00039 0.00040 0.00014 0.00016 0.00020 -0.00003 0.00006 0.00007 0.00010 0.00009 -0.00029 -0.00010 0.00014 -0.00002 -0.00005 0.00010 0.00003 0.00007 -0.00009 -0.00018 -0.00003 -0.00005 0.00027 0.00009 0.00001 0.00001 -0.00002 0.00008 0.00009 0.00001 0.00001 0.00002 -0.00017 0.00017 0.00052 0.00037 -0.00009 0.00023 0.00010 0.00010 0.00094 -0.00057 -0.00078 -0.00011 0.00018 -0.00035 0.00010 -0.00015 0.00035 -0.00016 -0.00067 0.00044 -0.00030 0.00021 0.00053 -0.00014 0.00014 0.00000 0.00026 -0.00024 -0.00002 0.00044 -0.00043 -0.00001 -0.00007 0.00000 0.00007 -0.00005 0.00004 0.00001 0.00000 -0.00010 0.00010 -0.00006 -0.00010 0.00017 0.00001 0.00003 -0.00005 0.00222 0.00108 0.00027 -0.00087 -0.00298 -0.00216 -0.00105 -0.00023 -0.00008 0.00127 0.00042 -0.00078 0.00057 -0.00028 0.00003 -0.00013 -0.00046 -0.00084 -0.00101 -0.00133 -0.00006 -0.00023 -0.00055 0.00040 0.00138 0.00086 0.00135 0.00232 0.00181 0.00070 0.00167 0.00115 0.00026 0.00118 0.00047 0.00139 0.00088 0.00180 -0.00109 -0.00104 -0.00229 -0.00224 -0.00168 -0.00163 0.00038 -0.00029 -0.00038 -0.00105 0.00003 -0.00001 0.00088 0.00084 -0.00072 0.00023 -0.00144 -0.00048 0.00158 0.00065 0.00242 0.00149 -0.00061 -0.00005 -0.00055 0.00000 0.00109 0.00106 -0.00019 -0.00021 -0.00009 0.00025 -0.00064 -0.00030 0.00047 0.00013 0.00049 0.00016 2.64995 2.67850 1.92222 2.79425 1.93884 1.93900 2.95316 2.94938 2.11360 2.85381 2.09565 2.09441 2.87752 2.09486 2.09669 2.72042 2.66879 2.69407 2.63179 2.66088 2.67495 2.05758 2.70566 2.07249 2.67272 2.07031 2.07183 1.91038 2.19485 2.17789 1.98652 1.98538 1.94627 1.89738 1.89718 1.97501 1.96252 1.86563 1.86737 1.91347 1.87145 1.91230 1.94289 1.95548 1.86583 1.95292 1.91206 1.87020 1.93579 1.92690 1.86268 2.22605 1.91013 2.14696 2.06688 2.36321 1.85309 2.01527 2.22928 2.03853 1.84790 2.33580 2.09947 1.90326 2.10160 2.27833 2.10304 2.10088 2.07926 2.03780 2.13900 2.10638 2.14049 2.07159 2.07110 -0.00467 3.13368 -3.13465 0.00370 0.00626 -3.13548 3.13638 -0.00535 -3.08214 -0.94067 1.13121 0.94581 3.08729 -1.12402 3.02109 0.90957 -1.10936 0.91956 -1.19196 3.07230 -1.12462 3.04705 1.02812 -3.05858 1.07029 -0.94413 -0.95693 -3.11125 1.15752 1.08621 -1.06810 -3.08252 -0.45672 2.68998 1.61104 -1.52545 -2.58381 0.56289 0.49362 -2.66439 2.63449 -0.52352 -1.58770 1.53748 0.01534 -3.12998 -3.13564 0.00222 -0.03020 3.12594 3.12195 -0.00510 0.00151 -3.13738 3.13423 -0.00466 3.13182 -0.00960 -0.00509 3.13667 -3.11410 0.02445 0.01089 -3.13374 -3.12979 0.00734 0.00820 -3.13786 -0.00750 3.13653 3.13710 -0.00205 -0.00236 3.13679 -3.13958 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000035 0.005101 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347433e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 10 11 11 12 12 13 9 10 20 3 22 23 4 5 14 7 15 16 8 17 18 7 8 9 10 11 12 19 13 21 13 24 25 1.4022 1.4174 1.0172 1.4786 1.0259 1.026 1.5629 1.5608 1.1184 1.5102 1.109 1.1083 1.5227 1.1085 1.1096 1.4397 1.4123 1.4257 1.3925 1.408 1.4155 1.0888 1.4318 1.0967 1.4143 1.0956 1.0964 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 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 9 9 10 3 3 22 2 2 2 4 4 5 3 3 3 7 7 15 3 3 3 8 8 17 7 7 8 4 4 6 5 5 6 1 1 6 1 1 7 8 8 13 9 9 13 11 11 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 20 20 22 23 23 4 5 14 5 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 9 9 6 10 10 6 11 11 6 12 12 7 19 19 13 21 21 13 24 24 12 25 25 109.4552 125.7652 124.7747 113.7898 113.7326 111.5179 108.6989 108.6948 113.1544 112.3902 106.9254 107.0371 109.6404 107.216 109.5867 111.3136 112.0492 106.8841 111.9031 109.5915 107.1297 110.9297 110.3909 106.6932 127.5514 109.4345 123.0122 118.4089 135.4153 106.1754 115.4411 127.7528 116.7999 105.8811 133.8318 120.287 109.0513 120.4106 130.538 120.4955 120.3773 119.1269 116.761 122.5614 120.6772 122.6405 118.6916 118.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 20 20 9 9 20 20 22 22 22 23 23 23 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 3 3 17 17 18 18 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 1 1 6 6 8 8 21 21 9 9 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 12 6 12 7 19 7 19 4 5 14 4 5 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 6 10 6 10 6 10 6 11 6 11 6 11 4 10 4 10 5 11 5 11 1 12 1 12 1 19 1 19 13 21 13 21 13 24 13 24 12 25 12 25 11 25 11 -0.3949 179.4851 -179.6178 0.2622 0.5294 -179.5257 179.7618 -0.2933 -176.589 -53.969 64.7896 54.2357 176.8556 -64.3858 173.0937 52.1223 -63.5352 52.7349 -68.2365 176.106 -64.4326 174.596 58.9385 -175.2668 61.2444 -54.1436 -54.9057 -178.3944 66.2175 62.1952 -61.2935 -176.6815 -26.1829 154.0571 92.2788 -87.4813 -148.0921 32.1479 28.3448 -152.5984 151.0761 -29.8672 -90.8726 88.1842 0.8574 -179.318 -179.637 0.1876 -1.7321 179.1035 178.8239 -0.3406 0.1277 -179.7721 179.6603 -0.2395 179.3499 -0.5875 -0.4303 179.6323 -178.39 1.4039 0.6557 -179.5504 -179.3862 0.3597 0.4802 -179.7739 -0.4246 179.696 179.779 -0.1005 -0.1618 179.7177 -179.9128 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 0 160.1311 AuxInfo=1/0/N:13,11,12,5,4,10,8,7,3,9,6,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.3,11.3/rA:25NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s1s6;s1s7;s8;s9;s11s12;s3;s4;s4;s5;s5;s10;s1;s11;s2;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.966683 0.000000 4.604661 1.462063 0.000000 3.706523 2.475071 1.566159 0.000000 4.655125 2.476438 1.567096 2.636062 0.000000 2.199467 4.193940 2.788251 2.505493 2.483150 0.000000 2.227109 3.779609 2.508413 1.492213 2.962142 1.410267 0.000000 3.545625 3.806539 2.536928 3.003455 1.507614 1.399167 2.521984 0.000000 1.378394 5.562894 4.142548 3.681296 3.782101 1.380847 2.280736 2.439588 0.000000 1.381915 5.064476 3.840083 2.640509 4.296870 2.233032 1.375038 3.598205 2.265848 0.000000 4.125164 5.032078 3.850941 4.392728 2.584546 2.383258 3.735301 1.396699 2.779463 4.574873 0.000000 2.544911 6.489226 5.082876 4.906715 4.362274 2.418290 3.605398 2.858797 1.395392 3.642318 2.459548 0.000000 3.733565 6.229568 4.927251 5.157806 3.853873 2.742543 4.138670 2.430804 2.385310 4.581804 1.403972 1.407197 0.000000 4.689360 2.083720 1.099493 2.166166 2.166646 3.026274 2.816833 2.832657 4.244733 4.001556 4.015690 5.133860 5.003770 0.000000 4.172102 2.667271 2.198751 1.097495 2.985384 3.054640 2.116201 3.472028 4.180913 3.101699 4.815274 5.376208 5.602168 3.073042 0.000000 4.138422 2.783632 2.197001 1.096459 3.563566 3.348359 2.136137 3.961533 4.374699 2.895189 5.336869 5.669375 6.037902 2.435480 1.771758 0.000000 5.511250 2.768845 2.190760 3.559980 1.096707 3.331901 3.928392 2.142793 4.528979 5.240384 2.777809 4.895659 4.144606 2.433201 3.980185 4.356449 0.000000 5.102057 2.680121 2.202030 2.979200 1.097300 3.018617 3.413409 2.124750 4.262312 4.714581 3.020178 4.810674 4.269196 3.076373 2.917216 3.982855 1.774827 0.000000 2.140808 5.599826 4.529424 3.147592 5.205340 3.301049 2.246611 4.642754 3.277606 1.080873 5.654662 4.613580 5.633557 4.669960 3.494768 3.074078 6.159891 5.579039 0.000000 1.010430 6.958382 5.603029 4.652347 5.649566 3.176410 3.198223 4.477730 2.125457 2.125982 4.894178 2.917607 4.265991 5.642450 5.078409 4.988755 6.483943 6.080526 2.503570 0.000000 5.210250 5.254562 4.282017 5.093727 2.836250 3.379580 4.658358 2.157866 3.865985 5.603658 1.086809 3.432908 2.156675 4.451303 5.461042 6.048760 2.658820 3.150167 6.678129 5.977838 0.000000 6.644836 1.019117 2.044431 3.368909 2.655874 4.727247 4.538421 4.084014 6.090631 5.858368 5.138103 6.867812 6.426321 2.358544 3.637655 3.684020 2.523213 2.925843 6.464192 7.644809 5.168867 0.000000 6.263701 1.019006 2.044357 2.654295 3.370118 4.734126 4.066795 4.566837 6.051722 5.215203 5.848955 7.091165 6.969154 2.358726 2.908210 2.540048 3.670516 3.648546 5.579844 7.216044 6.148335 1.632795 0.000000 2.912830 7.542172 6.122801 5.840162 5.446038 3.408560 4.453627 3.942757 2.173459 4.209638 3.443229 1.083991 2.177866 6.131705 6.294843 6.535592 5.964259 5.872549 5.053267 2.909089 4.327033 7.937999 8.109074 0.000000 4.665888 7.163373 5.911382 6.229817 4.733375 3.830477 5.225654 3.407852 3.374461 5.616839 2.153498 2.154882 1.087992 5.955838 6.652966 7.115283 4.866366 5.092049 6.650222 5.065581 2.465841 7.272508 7.939972 2.497256 0.000000 1.4020794 0.7431001 0.4941062 -9.89318 -9.89103 -9.88782 -9.88751 -9.88679 -9.88144 -9.87919 -9.87392 -0.90313 -0.81327 -0.76865 -0.72821 -0.68605 -0.65761 -0.65592 -0.60355 -0.56122 -0.53599 -0.52950 -0.48211 -0.46854 -0.43018 -0.42648 -0.42102 -0.41526 -0.40054 -0.37518 -0.36421 -0.35860 -0.35487 -0.33695 -0.32736 -0.31347 -0.31134 -0.28484 -0.28165 -0.27092 -0.22689 -0.19540 -0.17408 -0.16450 -0.03052 0.00493 0.04131 0.05877 0.06961 0.10843 0.11547 0.12037 0.12273 0.12971 0.13908 0.14365 0.15659 0.16459 0.17069 0.18701 0.19136 0.20180 0.20617 0.20789 0.22655 0.23304 0.23521 0.24143 0.25692 0.27147 0.27388 0.28956 0.29468 0.30797 0.31272 0.32441 0.33561 0.36322 0.37068 0.37304 0.37598 0.38482 0.39135 0.39317 0.40089 0.40906 0.41989 0.42785 0.43200 0.44465 0.45419 0.46674 0.48714 0.49325 0.51052 0.51688 0.53321 0.55113 0.56234 0.57769 0.59324 0.59987 0.60899 0.62336 0.66489 0.68891 0.69968 0.72840 0.75342 0.77920 0.79414 0.80524 0.82858 0.84913 0.87533 0.90447 0.93635 0.96344 0.97840 0.98407 0.99261 1.01446 1.03569 1.04886 1.09247 1.10633 1.13468 1.15125 1.17586 1.18937 1.19848 1.22505 1.26731 1.31220 1.38512 1.42263 1.46269 1.48637 1.54245 22.32596 22.53228 22.58176 22.59854 22.61979 22.66976 22.67896 22.71423 22.73226 22.79693 22.86150 31.50779 31.51490 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 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1.696310 0.000000 2.977538 7.624661 6.187279 5.938482 5.520098 3.473123 4.546519 4.004514 2.207533 4.296104 3.485871 1.095555 2.186669 6.082165 6.413542 6.683451 6.078359 5.983866 5.158499 2.997262 4.367581 8.052578 8.244892 0.000000 4.723030 7.220205 5.953996 6.291781 4.806436 3.867717 5.291898 3.445836 3.405670 5.678736 2.181578 2.165630 1.096360 5.897118 6.702351 7.218864 4.962333 5.250876 6.724977 5.143133 2.491949 7.348442 8.048187 2.499283 0.000000 1.3766845 0.7247613 0.4836882 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5003 LenP2D= 17669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.91D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.908102674513 -534.964448235923 -0.056345561409 -535.106309842415 -0.141861606492 -535.115404621040 -0.009094778625 -535.147332209265 -0.031927588225 -535.148210089077 -0.000877879812 -535.148240976053 -0.000030886976 -535.148263386930 -0.000022410877 -535.148257258234 0.000006128697 -535.148257180487 0.000000077746 -535.148257485489 -0.000000305002 -535.148257538607 -0.000000053119 -535.148257549036 -0.000000010429 -535.148257549160 -0.000000000124 -535.148257549209 -0.000000000049 -535.148257549222 -0.000000000013 -535.148257549 16 5.332341028102e+02 -2.778352708316e+03 9.432069666677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97945559e-01 6.73037292e-01 -6.21952309e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029285028 0.013818565 -0.001244230 -0.010322537 -0.001874697 0.006667527 0.008633685 0.001137762 0.006834147 0.001022042 -0.006945548 -0.000910866 -0.000190349 0.013077341 -0.004995284 -0.023449139 -0.020837182 0.000464425 -0.020622448 0.005876727 -0.001403362 -0.002231580 -0.006898955 0.001629971 0.025463545 0.004400294 -0.001606317 -0.009300845 0.013476798 -0.000308334 -0.011035136 -0.006118430 -0.001002008 0.008329471 -0.006741492 0.000019306 0.016795427 0.003597865 -0.000470116 0.012298474 0.002030267 -0.010567007 -0.007351787 -0.002815285 0.005561125 -0.006916781 0.003849323 -0.002907746 -0.004028248 -0.006368542 -0.002031794 -0.006955685 0.000325228 0.005908521 -0.003149525 0.004662797 -0.000050627 0.005045848 0.003771908 -0.000263461 -0.001645294 -0.006663875 -0.000254974 -0.004090284 -0.012196790 0.000963091 -0.008036260 0.010269013 0.000750125 0.008066261 0.000742185 -0.000594520 0.004386116 -0.003575277 -0.000187590 0.029285028 0.008727311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.159670327898 -535.159697885150 -0.000027557252 -535.159696678938 0.000001206212 -535.159699024605 -0.000002345667 -535.159699030106 -0.000000005500 -535.159699037595 -0.000000007489 -535.159699037648 -0.000000000053 -535.159699037691 -0.000000000043 -535.159699037686 0.000000000006 -535.159699038 9 5.324221760512e+02 -2.760145699772e+03 9.346228805129e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -14.034862 -13.967481 -9.927892 -9.925591 -9.923699 -9.898739 -9.896882 -9.892764 -9.892647 -9.890305 -9.889908 -9.885660 -9.882529 -0.885703 -0.801420 -0.759945 -0.722072 -0.680248 -0.654269 -0.649574 -0.601697 -0.555274 -0.531115 -0.526005 -0.481152 -0.465513 -0.428965 -0.427414 -0.417586 -0.413473 -0.397729 -0.365326 -0.361550 -0.354516 -0.352038 -0.339447 -0.326752 -0.313892 -0.304231 -0.283846 -0.277342 -0.271460 -0.226630 -0.191501 -0.171980 -0.167495 -0.033322 -0.002224 0.033470 0.055936 0.069778 0.104998 0.113645 0.116475 0.119770 0.121964 0.134238 0.139183 0.152678 0.158655 0.166379 0.178929 0.187620 0.191979 0.200030 0.207639 0.220876 0.225821 0.231833 0.235642 0.245723 0.267009 0.275755 0.285226 0.291147 0.302064 0.310061 0.321828 0.330954 0.359894 0.361305 0.363812 0.373665 0.379394 0.383241 0.390082 0.398847 0.408578 0.415234 0.421936 0.430546 0.433547 0.439956 0.460022 0.470939 0.485870 0.501609 0.513301 0.528522 0.544700 0.548607 0.572582 0.575805 0.589498 0.603976 0.617064 0.638413 0.677705 0.684235 0.714663 0.740203 0.766320 0.798705 0.807874 0.817621 0.842684 0.869390 0.894498 0.932142 0.959884 0.969678 0.982025 0.988626 1.006663 1.035488 1.055464 1.093292 1.110609 1.131212 1.141971 1.166548 1.190953 1.202977 1.214451 1.261226 1.303841 1.353271 1.432798 1.459612 1.482358 1.495110 22.322568 22.526356 22.570629 22.592899 22.609408 22.665557 22.674491 22.696040 22.720618 22.777028 22.828241 31.501331 31.507305 22.045890 22.049149 15.953867 15.961345 15.956176 15.954022 15.955863 15.956911 15.956896 15.953424 15.956449 15.955251 15.949491 1.808300 1.693376 1.583963 1.558957 1.609541 1.581976 1.659601 1.560064 1.486268 1.475510 1.493480 1.442602 1.286780 1.331927 1.348064 1.110174 1.446313 1.233773 1.162023 1.330045 1.326025 1.038593 1.515660 1.407324 1.385605 1.186100 1.505426 1.101606 1.474574 1.209452 1.268842 1.615846 1.368564 1.446387 1.562016 1.548945 1.244776 1.202809 1.251181 1.194001 1.357900 1.313553 1.190742 1.332863 1.241153 1.262375 1.261835 1.237695 1.363714 1.309291 1.657763 1.344251 1.330930 1.348810 1.462198 1.453777 1.154834 1.552520 1.456506 1.346065 1.496194 1.425376 1.769537 1.295272 1.401502 1.751104 1.969035 1.757421 1.786725 1.386260 1.841550 1.711615 1.485439 1.868710 1.961762 1.964872 1.974043 1.905298 2.559787 1.906946 1.900651 2.072775 2.001292 1.946830 1.994548 2.376792 2.121290 2.170167 1.905052 2.065758 2.005660 1.953846 1.983007 3.319990 2.361004 3.043759 2.221051 2.551110 2.541170 2.069156 2.567543 2.572629 3.034057 2.374367 2.977809 2.896203 2.955372 3.236825 2.963598 2.877152 2.987788 2.907251 2.696738 2.557932 2.721052 2.736173 2.698129 2.651080 2.858217 2.755274 2.961655 2.777455 2.969404 3.058900 2.862770 3.009326 3.711891 3.293421 57.410293 57.410422 57.409424 57.406810 57.406890 57.395211 57.394293 57.398889 57.394280 57.393755 57.388302 80.072212 80.072328 5.324221760512D+02 PT821S Sun Jul 9 15:45:56 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.380665 -0.547032 -0.133242 -0.547677 -0.575159 -0.175564 0.362112 0.411139 0.242181 -0.458259 -0.472958 -0.390437 -0.205985 0.213813 0.246168 0.199379 0.201521 0.252952 0.265469 0.301350 0.236121 0.252535 0.252762 0.229862 0.219620 0.00000 -9.89874 -9.89688 -9.89276 -9.89265 -9.89031 -9.88991 -9.88566 -9.88253 -0.88570 -0.80142 -0.75994 -0.72207 -0.68025 -0.65427 -0.64957 -0.60170 -0.55527 -0.53112 -0.52600 -0.48115 -0.46551 -0.42897 -0.42741 -0.41759 -0.41347 -0.39773 -0.36533 -0.36155 -0.35452 -0.35204 -0.33945 -0.32675 -0.31389 -0.30423 -0.28385 -0.27734 -0.27146 -0.22663 -0.19150 -0.17198 -0.16750 -0.03332 -0.00222 0.03347 0.05594 0.06978 0.10500 0.11365 0.11648 0.11977 0.12196 0.13424 0.13918 0.15268 0.15866 0.16638 0.17893 0.18762 0.19198 0.20003 0.20764 0.22088 0.22582 0.23183 0.23564 0.24572 0.26701 0.27576 0.28523 0.29115 0.30206 0.31006 0.32183 0.33095 0.35989 0.36131 0.36381 0.37367 0.37939 0.38324 0.39008 0.39885 0.40858 0.41523 0.42194 0.43055 0.43355 0.43996 0.46002 0.47094 0.48587 0.50161 0.51330 0.52852 0.54470 0.54861 0.57258 0.57581 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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 -14.03486 -13.96748 -9.92789 -9.92559 -9.92370 -9.89874 -9.89688 -9.89276 -9.89265 -9.89031 -9.88991 -9.88566 -9.88253 -0.88570 -0.80142 -0.75994 -0.72207 -0.68025 -0.65427 -0.64957 -0.60170 -0.55527 -0.53112 -0.52600 -0.48115 -0.46551 -0.42897 -0.42741 -0.41759 -0.41347 -0.39773 -0.36533 -0.36155 -0.35452 -0.35204 -0.33945 -0.32675 -0.31389 -0.30423 -0.28385 -0.27734 -0.27146 -0.22663 -0.19150 -0.17198 -0.16750 -0.03332 -0.00222 0.03347 0.05594 0.06978 0.10500 0.11365 0.11648 0.11977 0.12196 0.13424 0.13918 0.15268 0.15866 0.16638 0.17893 0.18762 0.19198 0.20003 0.20764 0.22088 0.22582 0.23183 0.23564 0.24572 0.26701 0.27576 0.28523 0.29115 0.30206 0.31006 0.32183 0.33095 0.35989 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15913 0.83117 0.82551 0.72624 0.98278 0.97282 1.15990 0.14592 0.13585 0.47071 1.15932 0.83111 0.83015 0.80716 0.90672 0.94375 1.22218 0.19068 0.14349 0.56871 1.17442 0.81419 0.73024 0.55791 0.78361 0.86570 0.91017 0.00006 0.06924 0.18073 1.17426 0.81416 0.72236 0.65783 0.87347 0.88034 0.92219 0.14521 0.15233 0.20107 1.17426 0.81413 0.72197 0.66491 0.86615 0.89086 0.91833 0.12304 0.18381 0.21265 1.17424 0.81371 0.74381 0.51041 0.90354 0.93282 0.81743 -0.02342 0.05635 0.24479 1.17427 0.81393 0.74586 0.37031 0.90404 0.89844 0.82149 -0.12906 -0.17502 0.21702 1.17436 0.81384 0.75523 0.38661 0.90561 0.92221 0.76453 -0.10820 -0.22398 0.18585 1.17431 0.81394 0.75949 0.29891 0.95680 0.81446 0.82871 -0.05249 -0.03782 0.20313 1.17434 0.81418 0.74661 0.54136 0.79287 0.96100 0.84312 0.08781 0.20778 0.27047 1.17435 0.81408 0.74495 0.57165 0.90388 0.92986 0.78854 0.07374 0.21041 0.27149 1.17433 0.81418 0.74447 0.53623 0.92272 0.90512 0.80133 0.14703 0.05611 0.26688 1.17442 0.81418 0.75399 0.51442 0.91767 0.91367 0.76658 0.05609 0.02700 0.25971 0.51556 0.27137 0.50778 0.25390 0.51302 0.28717 0.51261 0.28631 0.50659 0.25133 0.51535 0.22225 0.49514 0.20386 0.51644 0.25309 0.50360 0.23385 0.50368 0.23376 0.51513 0.25978 0.51656 0.26984 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.410037 -0.603275 -0.086264 -0.543211 -0.570132 -0.173683 0.358720 0.423937 0.240574 -0.439548 -0.482960 -0.368416 -0.197738 0.213076 0.238323 0.199810 0.201083 0.242073 0.262399 0.301004 0.230475 0.262550 0.262552 0.225085 0.213602 0.00000 8.47524841e-02 6.46583593e-01 -5.12951913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2154 1.6435 -1.3038 2.1088 -64.8689 -64.6670 -81.9266 5.3714 4.8168 0.3272 5.6186 5.8205 -11.4391 5.3714 4.8168 0.3272 24.7802 19.4051 4.4465 14.7098 14.5502 -26.4519 -1.3468 1.5008 -2.2871 -3.9020 -1675.6483 -912.5793 -123.1321 34.8001 92.0068 43.9919 -2.4932 -9.8941 -2.1226 -404.4186 -366.7908 -217.5794 10.7650 1.0018 2.9163 0 -535.159699 5.397E-9 7.297E-5 4.1773204,4.3273802,-8.5047006,3.9935337,3.5811522,0.2432905 C01 [X(C11H12N2)] 0.0847525 0.6465836 -0.5129519 @ -0.000052776 0.000121292 -0.000256718 0.000030108 -0.000013511 0.000009694 0.000108910 0.000084897 0.000193414 -0.000042832 0.000011768 -0.000015945 -0.000052057 -0.000076061 0.000089218 0.000003766 0.000056799 0.000057066 -0.000057561 -0.000211194 -0.000153259 -0.000038551 0.000131429 -0.000050334 0.000072028 -0.000137615 0.000147778 0.000041180 0.000106250 0.000180621 0.000027677 -0.000036882 0.000041073 0.000012451 -0.000003122 -0.000008719 -0.000042392 -0.000006598 0.000003442 0.000074690 0.000003861 -0.000054898 0.000013719 -0.000002165 -0.000011165 -0.000029997 0.000009653 -0.000069336 -0.000021108 0.000001692 -0.000095965 0.000012542 -0.000010245 -0.000018753 -0.000005692 0.000007214 0.000068986 0.000042301 -0.000000889 -0.000024876 -0.000018702 -0.000031714 -0.000015639 -0.000046903 -0.000050974 -0.000000571 -0.000048535 0.000036976 -0.000010123 0.000009353 0.000016462 -0.000002111 0.000008379 -0.000007322 -0.000002879 160.1311 AuxInfo=1/0/N:13,11,12,5,4,10,8,7,3,9,6,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.3,11.3/rA:25NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s1s6;s1s7;s8;s9;s11s12;s3;s4;s4;s5;s5;s10;s1;s11;s2;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000132797 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:13,11,12,5,4,10,8,7,3,9,6,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.3,11.3/rA:25NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s1s6;s1s7;s8;s9;s11s12;s3;s4;s4;s5;s5;s10;s1;s11;s2;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14257.inp" -scrdir="/scratch/" chk=000132797-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132797 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 14 14 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 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 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 (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| 0.000260 0.000078 0.005262 0.001562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.9409844662 154 360 154 46 46 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 25 25 25 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 0 160.1311 AuxInfo=1/0/N:13,11,12,5,4,10,8,7,3,9,6,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.3,11.3/rA:25NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s1s6;s1s7;s8;s9;s11s12;s3;s4;s4;s5;s5;s10;s1;s11;s2;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.039663 0.000000 4.657833 1.478621 0.000000 3.787964 2.471988 1.562900 0.000000 4.706716 2.470191 1.560796 2.595594 0.000000 2.256702 4.219192 2.797433 2.534189 2.482085 0.000000 2.288405 3.796642 2.511963 1.510183 2.953347 1.439679 0.000000 3.614678 3.830932 2.554965 3.026167 1.522700 1.412274 2.558433 0.000000 1.402188 5.629395 4.189906 3.751498 3.832800 1.425666 2.339028 2.494182 0.000000 1.417416 5.099007 3.856739 2.686146 4.305075 2.264695 1.392540 3.642013 2.301987 0.000000 4.190730 5.064233 3.873264 4.427409 2.631827 2.402127 3.782059 1.408028 2.824522 4.625246 0.000000 2.592100 6.556721 5.132727 4.982130 4.424664 2.464094 3.676024 2.909242 1.415519 3.702285 2.496929 0.000000 3.783304 6.283247 4.965675 5.213546 3.917513 2.771543 4.196203 2.465496 2.409725 4.633350 1.431788 1.414296 0.000000 4.640740 2.176603 1.118391 2.170529 2.170200 2.948597 2.755993 2.786471 4.185743 3.937114 3.956154 5.073964 4.941025 0.000000 4.307712 2.618385 2.167610 1.108996 2.872220 3.086373 2.174398 3.455156 4.275128 3.220797 4.818862 5.462913 5.647302 3.072059 0.000000 4.257527 2.747564 2.198231 1.108262 3.546141 3.418380 2.183004 4.021608 4.486658 2.970721 5.407784 5.790623 6.135286 2.487945 1.781024 0.000000 5.614516 2.726887 2.196628 3.547658 1.108514 3.374525 3.965018 2.180219 4.626155 5.297490 2.836348 4.998217 4.236722 2.503932 3.863285 4.373753 0.000000 5.133584 2.631171 2.165036 2.853364 1.109567 3.013092 3.353727 2.174191 4.319235 4.677123 3.150902 4.910653 4.402988 3.072314 2.683637 3.858098 1.779481 0.000000 2.181064 5.621766 4.536791 3.184319 5.206476 3.337848 2.257357 4.689316 3.323379 1.088823 5.711911 4.687311 5.696507 4.607136 3.626984 3.128475 6.208244 5.522637 0.000000 1.017168 7.034240 5.659273 4.737662 5.711605 3.243741 3.262347 4.559202 2.160547 2.165250 4.976963 2.983430 4.334494 5.592945 5.227568 5.109814 6.600140 6.125783 2.550820 0.000000 5.286249 5.295675 4.316637 5.135845 2.906464 3.409710 4.715568 2.178752 3.920532 5.665186 1.096672 3.473055 2.186615 4.417084 5.460298 6.121202 2.718707 3.333862 6.745356 6.069929 0.000000 6.763375 1.025935 2.112510 3.402410 2.675724 4.788218 4.599508 4.131518 6.196450 5.939263 5.185415 6.967924 6.503913 2.560392 3.574759 3.713775 2.498291 2.885062 6.534014 7.768548 5.212297 0.000000 6.375226 1.026026 2.111924 2.678265 3.400299 4.806038 4.116514 4.640992 6.163897 5.279992 5.930614 7.209704 7.073561 2.557266 2.863680 2.524068 3.695707 3.584602 5.621818 7.328054 6.235782 1.696310 0.000000 2.977538 7.624661 6.187278 5.938481 5.520097 3.473122 4.546519 4.004514 2.207533 4.296104 3.485872 1.095555 2.186669 6.082165 6.413542 6.683451 6.078360 5.983866 5.158499 2.997261 4.367581 8.052578 8.244892 0.000000 4.723030 7.220205 5.953996 6.291781 4.806436 3.867717 5.291898 3.445837 3.405670 5.678737 2.181578 2.165631 1.096361 5.897118 6.702351 7.218864 4.962333 5.250877 6.724977 5.143133 2.491949 7.348443 8.048188 2.499283 0.000000 C11H12N2 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 0 160.1311 AuxInfo=1/0/N:13,11,12,5,4,10,8,7,3,9,6,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,10.3,11.3/rA:25NNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s3;;s4s6;s5s6;s1s6;s1s7;s8;s9;s11s12;s3;s4;s4;s5;s5;s10;s1;s11;s2;s2;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3766847 0.7247615 0.4836883 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= 5253 NPrTT= 26874 LenC2= 5003 LenP2D= 17669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.91D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.937471754946 -534.983557292830 -0.046085537884 -535.113008427987 -0.129451135157 -534.785217651997 0.327790775990 -535.122173091411 -0.336955439414 -535.159464187441 -0.037291096030 -535.159637406743 -0.000173219302 -535.159656053675 -0.000018646932 -535.159659965859 -0.000003912184 -535.159708355697 -0.000048389838 -535.159708473824 -0.000000118127 -535.159708520691 -0.000000046867 -535.159708653063 -0.000000132372 -535.159708660437 -0.000000007374 -535.159708661152 -0.000000000715 -535.159708661173 -0.000000000021 -535.159708661172 0.000000000000 -535.159708661 17 5.324221345007e+02 -2.760145681338e+03 9.346228537096e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 3.72D+02 1.00D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 7.66D+01 1.58D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 4.59D-01 5.70D-02. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 1.36D-04 1.05D-03. 50 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 1.43D-08 1.67D-05. 4 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 1.31D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 9.34D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.777 -4.403 156.154 -4.672 -0.655 65.879 282.138 -0.140 330.688 -15.047 -3.210 107.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.800S Sun Jul 9 15:50:21 2017 -14.03487 -13.96748 -9.92789 -9.92559 -9.92370 -9.89874 -9.89688 -9.89276 -9.89265 -9.89031 -9.88990 -9.88566 -9.88253 -0.88570 -0.80142 -0.75995 -0.72207 -0.68025 -0.65427 -0.64957 -0.60170 -0.55528 -0.53112 -0.52601 -0.48115 -0.46551 -0.42897 -0.42741 -0.41759 -0.41347 -0.39773 -0.36533 -0.36155 -0.35451 -0.35204 -0.33945 -0.32675 -0.31389 -0.30423 -0.28385 -0.27734 -0.27146 -0.22663 -0.19150 -0.17198 -0.16750 -0.03332 -0.00223 0.03347 0.05593 0.06978 0.10500 0.11365 0.11648 0.11977 0.12196 0.13424 0.13918 0.15268 0.15866 0.16638 0.17893 0.18762 0.19198 0.20003 0.20764 0.22088 0.22582 0.23183 0.23564 0.24572 0.26701 0.27575 0.28523 0.29115 0.30206 0.31007 0.32182 0.33095 0.35989 0.36130 0.36381 0.37367 0.37940 0.38324 0.39008 0.39885 0.40857 0.41523 0.42194 0.43054 0.43355 0.43996 0.46002 0.47093 0.48587 0.50162 0.51331 0.52852 0.54470 0.54861 0.57259 0.57581 0.58950 0.60397 0.61706 0.63841 0.67770 0.68423 0.71466 0.74020 0.76633 0.79870 0.80787 0.81762 0.84268 0.86939 0.89450 0.93214 0.95989 0.96968 0.98203 0.98863 1.00666 1.03549 1.05547 1.09329 1.11062 1.13121 1.14197 1.16656 1.19094 1.20298 1.21445 1.26123 1.30384 1.35327 1.43280 1.45961 1.48236 1.49511 22.32257 22.52635 22.57063 22.59290 22.60941 22.66555 22.67449 22.69604 22.72062 22.77703 22.82824 31.50133 31.50731 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.410036 -0.603265 -0.086309 -0.543204 -0.570004 -0.173834 0.358768 0.424018 0.240541 -0.439573 -0.482958 -0.368387 -0.197733 0.213071 0.238325 0.199813 0.201059 0.242036 0.262401 0.301006 0.230481 0.262555 0.262552 0.225080 0.213600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.109030 -0.078158 0.126762 -0.105067 -0.126910 -0.173834 0.358768 0.424018 0.240541 -0.177173 -0.252477 -0.143307 0.015868 0.00000 1.01582963e-01 6.42087516e-01 -5.15594858e-01 1.57777407e+02 -4.40308685e+00 1.56153579e+02 -4.67169026e+00 -6.54970290e-01 6.58785445e+01 -10.9397 -0.0006 0.0003 0.0005 4.6915 6.2208 107.7067 139.8895 204.1730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 107.7045 139.8782 204.1696 216.8036 253.3751 293.5194 319.3572 381.6801 397.1215 409.6158 481.0067 489.5426 505.7821 540.8835 584.7802 597.0576 614.2569 619.0068 687.7319 738.1828 753.7330 773.5856 785.6354 833.3066 858.3873 860.8268 887.1799 951.8376 984.4610 1020.1383 1036.4298 1041.7696 1077.7760 1099.3341 1108.1514 1133.5226 1175.2874 1189.7264 1225.5510 1230.9053 1234.4014 1270.1868 1283.1984 1303.9652 1344.0913 1366.6557 1366.7546 1405.5206 1418.0286 1446.4684 1456.1713 1464.9986 1503.2588 1568.2384 1618.7577 1628.5761 1639.3265 2875.4959 2966.7203 2969.7769 3018.6690 3024.5685 3118.1835 3133.2237 3153.8273 3218.0554 3438.4849 3564.5035 3614.1962 4.0087 2.4960 3.9588 1.2092 2.8664 2.5105 3.7534 3.9460 3.9806 2.8339 2.9087 1.4254 2.4204 4.5746 3.4246 3.9100 1.8119 2.3768 4.2396 3.8283 1.6010 2.3740 1.6222 4.0137 3.3744 1.4936 1.4135 1.3183 1.9621 2.7051 2.3442 2.4125 3.0035 1.9725 2.3664 1.2272 1.2293 1.4895 1.8563 1.2964 1.4053 1.5046 1.7312 1.8468 2.3377 1.5173 1.5126 2.6744 3.5452 1.3938 2.2369 1.1736 3.4901 6.9260 7.4821 6.3884 1.1321 1.0821 1.0592 1.0598 1.1012 1.1012 1.0860 1.0913 1.0984 1.0982 1.0448 1.0970 1.0807 0.0274 0.0288 0.0972 0.0335 0.1084 0.1274 0.2255 0.3387 0.3699 0.2801 0.3965 0.2013 0.3648 0.7885 0.6900 0.8212 0.4028 0.5366 1.1814 1.2291 0.5359 0.8370 0.5899 1.6421 1.4649 0.6521 0.6555 0.7037 1.1204 1.6587 1.4836 1.5426 2.0556 1.4045 1.7121 0.9290 1.0005 1.2422 1.6427 1.1573 1.2616 1.4302 1.6795 1.8501 2.4883 1.6697 1.6647 3.1128 4.2001 1.7182 2.7946 1.4840 4.6468 10.0360 11.5514 9.9829 1.7926 5.2716 5.4925 5.5068 5.9119 5.9354 6.2211 6.3123 6.4369 6.7004 7.2781 8.2122 8.3175 3.5949 0.4049 11.8550 31.0706 5.5243 11.9780 0.5960 4.2698 0.6375 12.9260 15.4527 79.1482 14.3844 1.6249 14.9233 12.3506 120.0277 62.1495 5.7991 6.7143 63.3311 46.4626 6.0637 2.4074 2.6340 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