Gaussian 09 GINC-KIMIK2080 CBGUSER 000290288 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.64829999999984 0 1 AuxInfo=1/0/N:13,14,10,11,16,17,18,19,4,15,12,6,20,7,5,9,8,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:31ClN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s3s5;s6;s7;s9;s10;s11s13;s2s3;s12;s12;s16;s17;s1s18s19;s4;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8270.inp" -scrdir="/scratch/" chk=000290288.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290288 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 35 14 14 12 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 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 8 15 9 15 5 6 21 22 8 9 7 10 8 11 12 13 23 14 24 16 17 14 25 26 27 18 28 19 29 20 30 20 31 1.7257 1.3442 1.3805 1.377 1.355 1.5035 1.5138 1.1083 1.1083 1.442 1.3898 1.4286 1.3853 1.4694 1.3876 1.4825 1.4072 1.087 1.4053 1.0907 1.4031 1.403 1.3963 1.0905 1.0892 1.1025 1.3971 1.0905 1.3971 1.0905 1.3971 1.0901 1.3971 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 9 5 5 5 6 6 21 4 4 8 4 4 7 6 6 8 2 2 5 3 3 5 6 6 13 7 7 14 9 9 16 10 10 14 11 11 13 2 2 3 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 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 19 19 19 20 20 20 15 15 6 21 22 21 22 22 8 9 9 7 10 10 8 11 11 5 7 7 5 12 12 13 23 23 14 24 24 16 17 17 14 25 25 13 26 26 3 27 27 18 28 28 19 29 29 20 30 30 20 31 31 18 19 19 115.2183 118.2782 102.9935 111.8817 111.8823 111.9192 111.92 106.3833 110.0972 132.0823 117.8204 110.7058 129.0055 120.2887 107.8612 121.2149 130.9239 122.7597 128.898 108.3423 119.9587 117.239 122.8023 118.3276 121.3175 120.3549 118.0966 120.6219 121.2815 119.7063 119.7067 120.5868 121.2891 119.0813 119.6296 120.7832 119.3647 119.8521 125.9647 116.5195 117.5159 119.8844 120.0767 120.0364 119.8844 120.0766 120.0364 118.7248 120.6355 120.6387 118.7247 120.6354 120.6389 118.9053 118.9052 122.1894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 15 15 8 8 15 15 9 9 6 6 21 21 22 22 5 5 21 21 22 22 4 4 9 9 4 4 8 8 4 4 10 10 4 4 7 7 6 6 11 11 6 6 8 8 3 3 5 5 6 6 23 23 7 7 24 24 9 9 17 17 9 9 16 16 10 10 25 25 12 12 28 28 12 12 29 29 16 16 30 30 17 17 31 31 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 15 15 9 9 15 15 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 7 3 27 5 12 2 27 8 9 8 9 8 9 7 10 7 10 7 10 2 7 2 7 3 12 3 12 8 11 8 11 13 23 13 23 2 5 2 5 14 24 14 24 16 17 16 17 14 25 14 25 13 26 13 26 18 28 18 28 19 29 19 29 11 26 11 26 20 30 20 30 20 31 20 31 1 19 1 19 1 18 1 18 0.0007 -179.9994 -0.0012 -179.9989 -0.0003 180.0 0.001 179.9987 0.0004 180.0 -120.3659 59.6337 120.3679 -59.6325 -0.0003 179.9997 120.3402 -59.6598 -120.3419 59.6581 179.9996 -0.0004 -0.0001 180.0 -179.9997 0.0001 -0.0001 179.9996 0.0001 -179.9999 -179.9999 0.0001 179.9999 -0.0001 -0.0001 179.9999 -179.9998 0.0002 0.0003 -179.9998 0.0001 179.9998 -180.0 -0.0002 -90.0901 90.049 89.9101 -89.9507 0.0 -180.0 -180.0 0.0 -0.0002 179.9999 -179.9999 0.0002 -179.0757 1.5105 0.7839 -178.6299 179.0755 -1.5107 -0.7841 178.6297 0.0001 -180.0 -179.9999 0.0001 -0.2299 -179.8712 179.1841 -0.4572 0.2304 179.8715 -179.1837 0.4574 179.7394 -0.3277 -0.6193 179.3136 -179.7397 0.3274 0.6193 -179.3136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9270 LenP2D= 30383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.48D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00893 0.00997 0.01292 0.01461 0.01529 0.01630 0.01727 0.01744 0.01821 0.02046 0.02061 0.02079 0.02081 0.02084 0.02092 0.02093 0.02111 0.02127 0.02127 0.02128 0.02129 0.02137 0.02139 0.02159 0.02179 0.02207 0.04943 0.07110 0.08509 0.09358 0.13987 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16247 0.17802 0.22000 0.22004 0.22620 0.23163 0.23504 0.23828 0.24582 0.24941 0.24999 0.25000 0.25002 0.25041 0.25242 0.27300 0.30161 0.31033 0.32777 0.32778 0.33431 0.34444 0.34741 0.34755 0.34757 0.34763 0.34804 0.34840 0.34909 0.35124 0.35190 0.35791 0.38585 0.41671 0.41746 0.41772 0.43639 0.44707 0.45321 0.45322 0.45722 0.46106 0.46733 0.47291 0.47995 0.48292 0.50070 0.51929 0.54982 RFO step: Lambda=-2.10258113D-06. 1 2 0.00120167 0.00000079 0.00000053 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D77 D78 D79 D80 D81 D82 D83 D84 3.44749 2.57959 2.58950 2.61342 2.57736 2.86877 2.88812 2.09267 2.09267 2.70552 2.65973 2.69781 2.65783 2.77749 2.66727 2.83324 2.67857 2.07102 2.66904 2.06816 2.67808 2.67808 2.68309 2.07085 2.07003 2.06870 2.66991 2.06989 2.66991 2.06988 2.66071 2.06701 2.66072 2.06701 1.98962 2.04896 1.79093 1.95325 1.95326 1.95836 1.95835 1.85269 1.91966 2.30817 2.05535 1.92633 2.26308 2.09378 1.88681 2.12083 2.27555 2.15347 2.22867 1.90105 2.09147 2.05620 2.13552 2.07271 2.11289 2.09759 2.06308 2.09831 2.12179 2.10246 2.10247 2.07822 2.11184 2.08691 2.08444 2.10414 2.09308 2.08597 2.22751 2.02924 2.02644 2.10879 2.09223 2.08207 2.10878 2.09222 2.08209 2.07211 2.10821 2.10286 2.07211 2.10821 2.10286 2.07841 2.07841 2.12636 -0.00003 3.14155 0.00006 3.14155 0.00000 -3.14156 -0.00004 -3.14154 0.00002 3.14158 -2.10299 1.03857 2.10303 -1.03860 -0.00001 3.14157 2.09947 -1.04213 -2.09950 1.04208 3.14156 -0.00002 -0.00001 -3.14159 -3.14153 0.00003 0.00003 3.14159 -0.00001 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 -3.14156 0.00002 0.00003 -3.14158 0.00000 3.14159 3.14159 0.00000 -1.57693 1.57334 1.56470 -1.56822 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.13302 0.02348 0.00002 -3.12667 3.13299 -0.02348 -0.00005 3.12666 0.00000 3.14159 -3.14159 0.00000 0.00167 -3.13603 3.12845 -0.00925 -0.00162 3.13608 -3.12841 0.00928 3.14138 -0.00343 -0.00409 3.13428 -3.14141 0.00340 0.00407 -3.13430 -0.00003 -0.00004 -0.00037 -0.00047 0.00040 -0.00004 -0.00016 0.00001 0.00001 0.00001 0.00009 0.00022 -0.00012 0.00001 -0.00018 0.00003 0.00002 -0.00006 0.00005 0.00000 -0.00009 -0.00009 -0.00013 -0.00001 -0.00004 -0.00003 0.00013 -0.00002 0.00013 -0.00002 -0.00006 -0.00008 -0.00006 -0.00008 0.00017 0.00005 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00008 -0.00002 0.00010 -0.00013 0.00013 0.00000 0.00002 0.00007 -0.00008 -0.00006 0.00000 0.00006 -0.00001 -0.00003 0.00004 -0.00012 -0.00012 0.00023 0.00005 0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00013 0.00014 -0.00002 -0.00011 -0.00001 0.00012 -0.00011 -0.00001 0.00012 -0.00013 0.00005 0.00008 -0.00013 0.00005 0.00008 -0.00012 -0.00012 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00128 0.00039 -0.00026 -0.00020 0.00039 0.00007 0.00005 -0.00002 -0.00002 -0.00033 0.00012 -0.00019 0.00005 -0.00010 0.00007 -0.00010 -0.00020 -0.00004 -0.00021 -0.00004 -0.00007 -0.00007 0.00009 -0.00003 -0.00002 0.00007 0.00006 -0.00001 0.00006 -0.00001 -0.00028 -0.00010 -0.00028 -0.00010 -0.00008 -0.00011 -0.00004 -0.00005 -0.00005 0.00000 0.00000 0.00013 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0.00008 0.00008 -0.00002 -0.00001 0.00005 0.00007 0.00006 0.00007 -0.00005 -0.00007 -0.00006 -0.00007 -0.00051 -0.00022 -0.00066 -0.00087 0.00059 -0.00014 -0.00053 0.00005 0.00005 0.00015 0.00017 0.00069 -0.00024 0.00008 -0.00038 0.00016 0.00015 -0.00013 0.00021 0.00002 -0.00012 -0.00012 -0.00030 -0.00001 -0.00008 -0.00014 0.00023 -0.00005 0.00023 -0.00005 0.00003 -0.00017 0.00004 -0.00017 0.00076 0.00023 0.00007 0.00017 0.00018 -0.00022 -0.00022 0.00003 0.00011 -0.00015 0.00004 0.00011 -0.00025 0.00014 -0.00024 -0.00012 0.00036 -0.00052 0.00057 -0.00005 0.00007 0.00024 -0.00031 -0.00024 -0.00004 0.00028 -0.00003 -0.00011 0.00014 -0.00049 -0.00048 0.00097 0.00018 0.00008 -0.00026 0.00006 0.00007 -0.00013 -0.00058 0.00073 -0.00016 -0.00049 -0.00015 0.00063 -0.00050 -0.00016 0.00064 -0.00038 0.00012 0.00026 -0.00038 0.00011 0.00026 -0.00039 -0.00039 0.00078 0.00002 0.00002 -0.00009 0.00016 -0.00006 -0.00005 0.00011 -0.00014 0.00001 -0.00002 0.00014 0.00011 -0.00012 -0.00016 -0.00001 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-0.00047 -0.00080 -0.00062 0.00063 0.00044 0.00079 0.00060 3.44826 2.57976 2.58857 2.61236 2.57833 2.86870 2.88765 2.09270 2.09269 2.70533 2.66002 2.69831 2.65764 2.77746 2.66696 2.83330 2.67851 2.07085 2.66904 2.06814 2.67789 2.67789 2.68288 2.07082 2.06993 2.06863 2.67020 2.06983 2.67020 2.06982 2.66047 2.06674 2.66048 2.06674 1.99030 2.04908 1.79096 1.95336 1.95339 1.95814 1.95813 1.85284 1.91971 2.30801 2.05547 1.92642 2.26288 2.09389 1.88654 2.12079 2.27586 2.15293 2.22911 1.90114 2.09158 2.05652 2.13508 2.07245 2.11280 2.09793 2.06299 2.09806 2.12214 2.10196 2.10197 2.07922 2.11205 2.08708 2.08405 2.10421 2.09331 2.08566 2.22702 2.03014 2.02603 2.10835 2.09208 2.08265 2.10834 2.09206 2.08268 2.07134 2.10848 2.10335 2.07135 2.10847 2.10335 2.07772 2.07772 2.12775 -0.00001 3.14156 -0.00002 -3.14148 -0.00006 3.14158 0.00006 3.14151 0.00003 3.14156 -2.10280 1.03872 2.10286 -1.03880 -0.00002 3.14156 2.09952 -1.04209 -2.09957 1.04201 3.14154 -0.00003 0.00000 -3.14157 -3.14149 0.00006 0.00003 3.14158 0.00000 3.14159 -3.14159 0.00001 -3.14158 0.00001 0.00000 3.14159 -3.14155 0.00002 0.00004 -3.14157 -0.00001 -3.14159 3.14158 0.00000 -1.57816 1.57184 1.56347 -1.56971 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.13313 0.02387 0.00016 -3.12602 3.13308 -0.02389 -0.00021 3.12601 0.00000 3.14159 -3.14159 0.00000 0.00184 -3.13571 3.12810 -0.00945 -0.00174 3.13580 -3.12804 0.00950 3.14073 -0.00390 -0.00490 3.13366 -3.14078 0.00385 0.00486 -3.13370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000083 0.005877 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.019168e-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 R33 R34 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 8 15 9 15 5 6 21 22 8 9 7 10 8 11 12 13 23 14 24 16 17 14 25 26 27 18 28 19 29 20 30 20 31 1.8243 1.3651 1.3703 1.383 1.3639 1.5181 1.5283 1.1074 1.1074 1.4317 1.4075 1.4276 1.4065 1.4698 1.4115 1.4993 1.4174 1.0959 1.4124 1.0944 1.4172 1.4172 1.4198 1.0958 1.0954 1.0947 1.4129 1.0953 1.4129 1.0953 1.408 1.0938 1.408 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 9 5 5 5 6 6 21 4 4 8 4 4 7 6 6 8 2 2 5 3 3 5 6 6 13 7 7 14 9 9 16 10 10 14 11 11 13 2 2 3 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 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 19 19 19 20 20 20 15 15 6 21 22 21 22 22 8 9 9 7 10 10 8 11 11 5 7 7 5 12 12 13 23 23 14 24 24 16 17 17 14 25 25 13 26 26 3 27 27 18 28 28 19 29 29 20 30 30 20 31 31 18 19 19 113.9968 117.3966 102.6126 111.9128 111.9136 112.2058 112.2052 106.1511 109.9885 132.2483 117.7632 110.3706 129.6648 119.9645 108.1062 121.5145 130.3793 123.3845 127.6934 108.9221 119.8322 117.8116 122.3562 118.7576 121.0595 120.183 118.2059 120.2244 121.5698 120.4623 120.4624 119.0734 120.9993 119.5714 119.4294 120.5582 119.9247 119.5171 127.6268 116.2668 116.1063 120.8246 119.876 119.294 120.8243 119.8754 119.2949 118.7229 120.7916 120.4851 118.7232 120.7914 120.485 119.0843 119.0843 121.8312 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 D77 D78 D79 D80 D81 D82 D83 15 15 8 8 15 15 9 9 6 6 21 21 22 22 5 5 21 21 22 22 4 4 9 9 4 4 8 8 4 4 10 10 4 4 7 7 6 6 11 11 6 6 8 8 3 3 5 5 6 6 23 23 7 7 24 24 9 9 17 17 9 9 16 16 10 10 25 25 12 12 28 28 12 12 29 29 16 16 30 30 17 17 31 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 15 15 9 9 15 15 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 7 3 27 5 12 2 27 8 9 8 9 8 9 7 10 7 10 7 10 2 7 2 7 3 12 3 12 8 11 8 11 13 23 13 23 2 5 2 5 14 24 14 24 16 17 16 17 14 25 14 25 13 26 13 26 18 28 18 28 19 29 19 29 11 26 11 26 20 30 20 30 20 31 20 31 1 19 1 19 1 18 1 -0.0018 179.9974 0.0035 -180.0023 -0.0002 180.0017 -0.0026 180.0033 0.0012 179.9993 -120.4927 59.5054 120.4947 -59.5071 -0.0005 179.999 120.2909 -59.7096 -120.2926 59.7069 179.9979 -0.0014 -0.0005 -179.9998 -179.9965 0.0016 0.0016 179.9996 -0.0003 179.9998 -179.9998 0.0003 -179.9996 0.0004 -0.0001 179.9998 -179.9982 0.0011 0.0017 -179.9991 -0.0002 -180.0 179.9999 0.0001 -90.3511 90.1458 89.6508 -89.8523 0.0 180.0 -180.0 0.0 0.0001 -179.9998 179.9999 0.0 -179.5087 1.345 0.0012 -179.145 179.5072 -1.3455 -0.0028 179.1446 0.0 179.9999 -180.0 0.0 0.0956 -179.6812 179.2468 -0.53 -0.0926 179.684 -179.2448 0.5318 179.9879 -0.1965 -0.2345 179.5811 -179.9894 0.195 0.2332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.64829999999984 AuxInfo=1/0/N:13,14,10,11,16,17,18,19,4,15,12,6,20,7,5,9,8,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:31ClN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s3s5;s6;s7;s9;s10;s11s13;s2s3;s12;s12;s16;s17;s1s18s19;s4;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.793817 0.000000 6.730222 2.437025 0.000000 6.831825 3.698477 3.853401 0.000000 6.818081 2.446269 2.395597 1.503532 0.000000 8.338537 3.655081 4.680199 1.513845 2.361325 0.000000 9.050906 2.538997 4.202725 2.421119 2.360511 1.428569 0.000000 8.223175 1.344234 2.751630 2.414551 1.442027 2.342526 1.469353 0.000000 5.975687 2.819746 1.377005 2.644401 1.389759 3.739669 3.660927 2.425176 0.000000 9.184736 4.915097 6.064667 2.617375 3.725387 1.385305 2.440518 3.657645 5.085297 0.000000 10.437153 3.222391 5.318495 3.737982 3.723382 2.453732 1.387583 2.599135 4.966463 2.846387 0.000000 4.493338 4.300901 2.441827 3.203184 2.522183 4.605617 4.880227 3.817174 1.482466 5.819216 6.245118 0.000000 10.561414 5.283441 6.878540 3.855847 4.697486 2.397756 2.773544 4.220712 6.087244 1.407181 2.435815 7.002726 0.000000 11.120080 4.603065 6.571822 4.288329 4.700155 2.789841 2.395208 3.820193 6.042141 2.443532 1.405313 7.183474 1.396329 0.000000 8.068066 1.380523 1.355013 4.195682 2.712979 4.590891 3.724992 2.300904 2.345232 5.942179 4.575577 3.685560 6.498197 5.934017 0.000000 3.988826 5.142389 3.297525 3.844758 3.381409 5.252388 5.629488 4.652043 2.495543 6.371664 6.979516 1.403051 7.591991 7.852717 4.514258 0.000000 3.988826 5.142363 3.297205 3.845349 3.381712 5.252941 5.629858 4.652239 2.495548 6.372306 6.979867 1.403050 7.592578 7.853182 4.514023 2.437308 0.000000 2.694592 6.508785 4.552954 4.871842 4.640985 6.343740 6.883829 5.980372 3.778191 7.343843 8.251575 2.423575 8.643305 9.038876 5.832695 1.397083 2.813134 0.000000 2.694591 6.508766 4.552725 4.872309 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7.533172 7.534368 8.881938 8.882950 9.461777 5.320856 5.320860 5.058134 0.000000 11.523076 6.399140 8.012603 4.819794 5.781067 3.423702 3.897239 5.345388 7.186839 2.177874 3.445968 8.038586 1.095848 2.178487 7.610701 8.592213 8.595326 9.595939 9.598724 10.041793 5.152037 5.152010 2.509247 4.360453 0.000000 12.427345 5.358164 7.512404 5.431354 5.771140 3.920638 3.421396 4.771933 7.096955 3.454682 2.176788 8.301067 2.179078 1.095411 6.717207 8.989453 8.991638 10.215298 10.217218 10.754920 5.996396 5.996383 4.354619 2.531877 2.497966 0.000000 8.920240 2.098534 2.091063 5.300037 3.805299 5.620085 4.622687 3.282534 3.323869 6.959568 5.278931 4.559181 7.405215 6.684101 1.094707 5.345188 5.343402 6.630188 6.628747 7.164085 5.870835 5.870886 7.796445 4.916657 8.495914 7.368304 0.000000 4.964533 5.010978 3.403754 3.989098 3.472667 5.247575 5.510999 4.557179 2.744476 6.383049 6.808543 2.180510 7.525532 7.709523 4.444467 1.095338 3.437864 2.170329 3.925159 3.418896 4.459831 3.492013 6.566860 7.253159 8.442692 8.728925 5.187813 0.000000 4.964540 5.010760 3.400942 3.994143 3.475278 5.252458 5.514346 4.558966 2.744466 6.388712 6.811717 2.180501 7.530766 7.713699 4.442295 3.437857 1.095335 3.925162 2.170335 3.418902 3.498331 4.464774 6.573224 7.255360 8.448327 8.732924 5.184526 4.346603 0.000000 2.923268 7.352404 5.439972 5.676934 5.520559 7.112124 7.669617 6.808195 4.715434 8.070855 9.031215 3.454768 9.370348 9.795962 6.678570 2.185138 3.923684 1.093817 3.448814 2.177494 5.754875 5.042001 7.964813 9.585276 10.177295 10.858570 7.366803 2.508800 5.018908 0.000000 2.923267 7.352262 5.438236 5.680443 5.522187 7.115691 7.672000 6.809383 4.715432 8.075288 9.033587 3.454764 9.374509 9.799217 6.677145 3.923678 2.185135 3.448813 1.093817 2.177494 5.046323 5.758673 7.970005 9.586929 10.181922 10.861755 7.364519 5.018905 2.508809 4.347146 0.000000 0.7204674 0.1422338 0.1241999 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= 215 216 217 217 217 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9239 LenP2D= 30218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.76D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 215 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1222.60884355522 -1222.68453519893 -0.075691643710 -1222.83418764789 -0.149652448962 -1222.83556571472 -0.001378066834 -1222.85597506406 -0.020409349337 -1222.85805664152 -0.002081577461 -1222.85822676437 -0.000170122851 -1222.85823322509 -0.000006460719 -1222.85823618567 -0.000002960578 -1222.85831620644 -0.000080020774 -1222.85831677266 -0.000000566220 -1222.85831660253 0.000000170133 -1222.85831689623 -0.000000293698 -1222.85831690444 -0.000000008210 -1222.85831690486 -0.000000000423 -1222.85831690501 -0.000000000151 -1222.85831690505 -0.000000000034 -1222.85831691 17 1.218510063410e+03 -5.757041666840e+03 1.869891015805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23836812e-01 1.24431374e+00 -1.19322672e-04 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 17 7 7 6 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 -0.040928339 0.021122305 -0.000004020 0.001485186 -0.019800688 0.000001138 -0.004200001 -0.009866199 0.000002756 -0.005116893 0.005681961 0.000000845 0.012156686 -0.001544371 -0.000002358 -0.006066619 -0.009642117 0.000000843 -0.016524154 0.001294317 -0.000000391 -0.008910220 0.013728315 -0.000002525 -0.001860767 -0.006161510 0.000000783 0.002640147 0.007413246 -0.000001029 0.011878770 -0.007687566 0.000001938 0.008518244 -0.004152270 -0.000000451 0.002988754 0.014373243 -0.000002117 0.009656511 -0.009690209 0.000001573 0.008278256 0.003254380 0.000004209 0.003012887 -0.000693000 -0.004623697 0.003008255 -0.000698758 0.004627713 -0.001624288 0.000282293 -0.007581046 -0.001624826 0.000278385 0.007579892 0.019903525 -0.010068171 0.000001911 -0.000477356 0.000265048 -0.000848737 -0.000476826 0.000265600 0.000847874 -0.002111290 0.005482429 -0.000000854 0.000797837 -0.002445863 0.000000233 0.002837917 0.002601419 -0.000000256 0.004266516 0.000052655 0.000000081 -0.000423284 0.005705167 -0.000002238 0.001386170 -0.000672408 -0.002492163 0.001384681 -0.000673156 0.002490421 -0.001927407 0.000997851 -0.001826125 -0.001928073 0.000997672 0.001825799 0.040928339 0.007483762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.86644058765 -1222.86649769145 -0.000057103796 -1222.86648600169 0.000011689752 -1222.86650332859 -0.000017326893 -1222.86650388779 -0.000000559206 -1222.86650392920 -0.000000041403 -1222.86650393624 -0.000000007043 -1222.86650393705 -0.000000000807 -1222.86650393718 -0.000000000134 -1222.86650393720 -0.000000000025 -1222.86650394 10 1.217769000554e+03 -5.723526147534e+03 1.853544336161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -100.708215 -14.014617 -14.012240 -9.976821 -9.969832 -9.968308 -9.963652 -9.939404 -9.936221 -9.932806 -9.931478 -9.930730 -9.930710 -9.929745 -9.929729 -9.926642 -9.923204 -9.921758 -9.920117 -9.919782 -9.187233 -7.012985 -6.999288 -6.998912 -0.914497 -0.832630 -0.818835 -0.809644 -0.772866 -0.760736 -0.707746 -0.700254 -0.698519 -0.673767 -0.652203 -0.612076 -0.578072 -0.574035 -0.563384 -0.546849 -0.531401 -0.493468 -0.485598 -0.456528 -0.439941 -0.439787 -0.425541 -0.421815 -0.414769 -0.410466 -0.398042 -0.389656 -0.386208 -0.379727 -0.374800 -0.367991 -0.357195 -0.339703 -0.334384 -0.331123 -0.325057 -0.310697 -0.295660 -0.294004 -0.274096 -0.265175 -0.248952 -0.247795 -0.237233 -0.229367 -0.226776 -0.206446 -0.096350 -0.073597 -0.060063 -0.057302 -0.048612 -0.025312 -0.020443 0.049738 0.069592 0.079395 0.082844 0.092189 0.106599 0.108934 0.117774 0.126839 0.130483 0.136074 0.138503 0.140810 0.152788 0.153772 0.160330 0.170899 0.171684 0.186315 0.187784 0.195812 0.207365 0.219635 0.230410 0.236940 0.243039 0.247591 0.252403 0.264952 0.268782 0.275163 0.285159 0.287636 0.293326 0.296122 0.303882 0.313999 0.316071 0.318037 0.321600 0.330017 0.333398 0.337676 0.340860 0.351926 0.361628 0.363580 0.367263 0.372422 0.376533 0.383321 0.390082 0.391649 0.394224 0.400427 0.403551 0.407848 0.408069 0.413431 0.423920 0.435259 0.439076 0.441781 0.467757 0.478118 0.482418 0.490532 0.502867 0.507762 0.525627 0.533270 0.550787 0.563126 0.570050 0.584001 0.597173 0.599547 0.603736 0.617353 0.621931 0.626589 0.646289 0.649425 0.664688 0.679469 0.687560 0.701398 0.707924 0.710977 0.714923 0.730634 0.744733 0.789227 0.800461 0.813488 0.862439 0.870178 0.879617 0.893732 0.917949 0.929354 0.941056 0.950557 0.959736 0.976693 0.993517 1.027471 1.030194 1.047781 1.089181 1.089295 1.113807 1.141079 1.147416 1.163810 1.172836 1.179687 1.200941 1.215002 1.243990 1.295411 1.330507 1.414595 1.431356 1.456236 1.470260 1.510253 5.870151 5.900429 5.905073 8.802298 22.252509 22.383492 22.467234 22.482203 22.522357 22.551250 22.560229 22.568481 22.614655 22.637888 22.647712 22.668586 22.693880 22.705218 22.757737 22.763674 22.785382 31.521471 31.527856 217.704041 137.016890 22.045644 22.045613 15.956646 15.953536 15.954966 15.952131 15.952006 15.953389 15.953436 15.955284 15.953678 15.955679 15.954505 15.955219 15.951918 15.956092 15.954614 15.954738 15.955963 21.398085 20.479074 20.497511 20.497591 1.790182 1.888018 1.763164 1.774990 2.119071 1.693053 1.799079 1.616777 1.703521 1.864336 1.628491 1.724590 1.685423 1.461246 1.616859 1.478689 1.522610 1.193554 1.479390 1.408640 1.452322 1.264624 1.441669 1.016797 1.408271 1.348103 1.182143 1.376931 1.501408 1.670809 1.176711 1.380194 1.163331 1.080693 1.751983 1.293252 1.507376 1.431568 1.777721 1.333498 2.365390 1.340291 1.139426 1.963463 1.167541 1.709270 1.304846 1.918977 1.656774 1.567737 1.382924 1.597228 1.477056 1.649477 2.648238 1.851296 1.420106 1.303559 1.259704 1.205987 1.212424 1.893169 1.095151 1.425058 1.197935 1.293303 1.422158 1.297797 1.420583 1.445418 1.509994 1.530744 1.096043 1.247632 1.277993 1.193109 1.162385 1.575069 1.765606 1.248980 1.196225 1.406737 1.203296 1.874114 1.276312 1.622402 2.041032 1.223333 1.363911 1.542547 2.387992 1.323298 1.291784 1.684628 1.334021 1.384140 2.089710 1.553388 1.907492 1.812568 1.451110 1.931283 1.398810 1.889991 1.858144 1.566415 2.323898 1.588543 2.269579 2.172892 1.925135 2.193353 2.297540 2.063099 2.241031 2.111437 1.423043 1.893342 1.519885 1.949835 2.307215 1.720418 2.145313 2.518346 1.647458 2.464582 2.833339 1.900376 2.681739 2.734461 2.591380 2.072183 3.319072 3.318105 2.886495 2.039923 1.858603 2.206418 2.290420 2.574322 2.960694 2.181063 2.639097 2.252611 2.250945 2.554653 2.463021 2.853870 2.630409 2.374198 2.548678 2.573165 2.668264 2.668035 2.912164 2.863685 2.899954 3.117839 2.776058 2.978733 2.994329 3.077409 2.888084 3.025693 2.826452 2.792800 2.891132 2.672564 2.888339 2.506790 2.721775 2.878259 2.970945 2.943483 3.038894 2.786536 2.697090 3.214377 3.762173 3.226056 3.372110 3.302836 16.519026 16.515378 16.580600 34.860479 57.411053 57.406447 57.410617 57.401965 57.410432 57.408113 57.405218 57.404403 57.411141 57.406312 57.395885 57.395306 57.391027 57.398613 57.387747 57.386940 57.382742 80.070196 80.068791 561.920275 1.217769000554D+03 PT1260.800S 2018-04-12T13:19:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N C 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 -0.009620 0.015344 0.008502 -0.678043 0.192778 0.333281 0.286407 -0.176761 -0.117875 -0.432315 -0.418753 0.399831 -0.224970 -0.235527 -0.401912 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0.51903 1.27718 0.47910 -1.02945 -0.00050 1.34583 1.22114 -0.35046 -0.26922 -0.44603 -2.14531 0.38687 -0.06331 -0.54110 0.17094 0.64936 -0.12254 -0.70750 1.02450 -0.51419 0.07145 0.66725 -0.31501 0.18601 -0.19445 0.08687 -0.37445 -0.26558 0.31926 -0.83193 -0.60652 -1.33300 -0.04868 0.04752 0.24645 -1.50036 0.15539 0.55466 0.22931 -1.02922 -0.69194 0.21351 -0.04835 1.91253 -0.23294 0.37690 -2.06579 0.29551 -0.61475 -0.37623 2.33438 1.34677 -0.40811 1.27212 1.65651 0.39874 0.00006 0.08964 -0.03541 -0.23796 -0.04365 -0.05610 -0.01572 0.03694 -0.05490 0.14419 -0.05481 -0.00224 0.01000 0.00177 0.01968 -0.01641 -0.00766 -0.01768 0.03750 0.08263 0.00945 0.00099 0.00803 -0.04873 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97460 1.01037 1.08810 0.92802 1.78594 1.79823 1.80336 0.22872 0.22810 0.22723 0.70826 0.86098 0.93143 0.64705 0.89626 0.97025 1.15981 0.83023 0.89256 0.75398 1.09645 0.98362 0.83217 0.14658 0.01109 0.28213 1.15983 0.83022 0.89368 0.75912 1.09560 0.98280 0.82889 0.15326 0.00520 0.28848 1.17420 0.81410 0.71918 0.70442 0.88289 0.88424 0.93734 0.14363 0.16757 0.24270 1.17436 0.81377 0.75408 0.39814 0.92529 0.90172 0.76846 -0.12640 -0.03302 0.22552 1.17440 0.81377 0.75448 0.43196 0.89382 0.92849 0.75701 -0.11420 -0.16198 0.20722 1.17434 0.81376 0.75332 0.45367 0.92722 0.90338 0.78659 -0.08355 -0.22127 0.21973 1.17441 0.81371 0.76721 0.41276 0.93170 0.88933 0.75064 0.18262 0.02033 0.21873 1.17438 0.81379 0.75770 0.49779 0.93642 0.87478 0.75869 0.02029 0.02607 0.25288 1.17436 0.81403 0.74863 0.56897 0.91653 0.94051 0.76570 0.05870 0.18774 0.24269 1.17438 0.81402 0.75363 0.55851 0.91582 0.95291 0.74326 0.07638 0.19215 0.22447 1.17433 0.81384 0.75268 0.44585 0.87784 0.80925 0.91839 -0.08647 0.12995 -0.22346 1.17444 0.81413 0.75816 0.52458 0.92075 0.92980 0.74383 0.04514 0.06865 0.24357 1.17442 0.81414 0.75535 0.52825 0.94168 0.90749 0.75315 0.15571 -0.04546 0.24628 1.17446 0.81413 0.78439 0.48140 0.84623 0.96837 0.74347 0.20885 0.18095 0.20480 1.17440 0.81400 0.75393 0.55532 0.88199 0.78983 0.93502 0.10135 0.20795 0.16340 1.17440 0.81400 0.75394 0.55531 0.88191 0.78985 0.93505 0.10100 0.20808 0.16348 1.17438 0.81408 0.75341 0.52173 0.88807 0.80030 0.92754 0.06655 0.18845 0.07449 1.17438 0.81408 0.75341 0.52173 0.88813 0.80025 0.92752 0.06689 0.18821 0.07437 1.17452 0.81398 0.75111 0.64951 0.76356 0.80920 0.95633 0.01428 0.18975 -0.01503 0.50381 0.23631 0.50382 0.23630 0.51563 0.23696 0.51239 0.21133 0.51538 0.25447 0.51525 0.25098 0.51541 0.23316 0.51379 0.23610 0.51379 0.23608 0.51119 0.23080 0.51119 0.23081 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N C 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 -0.054732 0.011389 0.002920 -0.670280 0.198090 0.315031 0.272807 -0.161424 -0.112781 -0.417859 -0.405538 0.387808 -0.223052 -0.230995 -0.407053 -0.377185 -0.377013 -0.208994 -0.208980 -0.107203 0.259871 0.259875 0.247414 0.276289 0.230150 0.233766 0.251427 0.250110 0.250136 0.258004 0.258002 0.00000 8.81011319e-01 1.20641646e+00 -3.26712230e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2393 3.0664 -0.0008 3.7970 -126.7235 -123.6893 -116.4706 5.8886 -0.0114 -0.0129 -4.4290 -1.3948 5.8238 5.8886 -0.0114 -0.0129 287.5440 -23.9032 -0.0190 75.7949 -0.3024 0.0436 2.3017 -13.8619 -0.0238 0.0250 -8902.2405 -1654.6413 -352.0138 428.4965 -0.3508 303.1724 0.4237 0.0209 0.4153 -1816.1166 -1519.7838 -374.4104 0.0044 0.0215 44.3400 0 -1222.8665039 7.757E-9 1.882E-4 -3.2928761,-1.0370121,4.3298882,4.3779964,-0.0084421,-0.0096025 C01 [X(C17H11Cl1N2)] 0.8810113 1.2064165 -0.0003267 @ 0.000036205 -0.000000446 -0.000000110 -0.000574854 0.000027875 0.000002051 -0.000309167 0.000704556 0.000013813 0.000090606 -0.000055267 -0.000000325 0.000059416 0.000055064 -0.000012016 -0.000149755 0.000262260 0.000000062 0.000290703 -0.000287379 0.000000409 0.000189581 0.000007898 0.000000194 -0.000090165 -0.000588627 0.000001289 -0.000116674 0.000064405 -0.000000172 -0.000153754 0.000039778 -0.000000020 -0.000335533 0.000230695 -0.000000437 0.000022823 -0.000156907 0.000000068 0.000012017 0.000154957 -0.000000010 0.000823465 -0.000248880 -0.000008148 0.000259759 -0.000091106 -0.000078121 0.000248374 -0.000110913 0.000081518 -0.000353817 0.000177701 -0.000104882 -0.000352740 0.000176907 0.000103296 0.000356070 -0.000196547 -0.000000485 0.000018240 0.000013380 0.000017436 0.000019347 0.000014152 -0.000016623 -0.000007191 -0.000065568 0.000000136 -0.000029972 -0.000003964 0.000000016 0.000016777 -0.000026082 0.000000090 -0.000031331 0.000037012 0.000000012 -0.000074824 0.000027561 0.000003182 0.000029740 -0.000037269 0.000051040 0.000029944 -0.000038168 -0.000053276 0.000038027 -0.000044081 0.000066359 0.000038685 -0.000042997 -0.000066346 267.64829999999984 AuxInfo=1/0/N:13,14,10,11,16,17,18,19,4,15,12,6,20,7,5,9,8,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:31ClN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s3s5;s6;s7;s9;s10;s11s13;s2s3;s12;s12;s16;s17;s1s18s19;s4;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290288 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64829999999984 0 1 AuxInfo=1/0/N:13,14,10,11,16,17,18,19,4,15,12,6,20,7,5,9,8,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:31ClN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s3s5;s6;s7;s9;s10;s11s13;s2s3;s12;s12;s16;s17;s1s18s19;s4;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8718.inp" -scrdir="/scratch/" chk=000290288-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 000290288 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 35 14 14 12 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 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000832 0.000184 0.022025 0.004826 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.729165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.3462912241 230 536 230 72 72 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.64829999999984 AuxInfo=1/0/N:13,14,10,11,16,17,18,19,4,15,12,6,20,7,5,9,8,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:31ClN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s3s5;s6;s7;s9;s10;s11s13;s2s3;s12;s12;s16;s17;s1s18s19;s4;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.978408 0.000000 6.900449 2.453552 0.000000 6.996818 3.726422 3.886978 0.000000 6.988107 2.462507 2.414572 1.518085 0.000000 8.518149 3.673078 4.712907 1.528329 2.377732 0.000000 9.219890 2.545026 4.217657 2.427523 2.361098 1.427620 0.000000 8.384012 1.365063 2.763168 2.416659 1.431698 2.345755 1.469782 0.000000 6.139317 2.840419 1.382965 2.675574 1.407470 3.774533 3.677126 2.430647 0.000000 9.390195 4.944048 6.119104 2.656691 3.765487 1.406464 2.453973 3.678669 5.145476 0.000000 10.630698 3.218842 5.338301 3.771560 3.743850 2.477274 1.411460 2.615423 4.997148 2.867929 0.000000 4.640066 4.338800 2.468859 3.233692 2.547060 4.646638 4.905663 3.833257 1.499287 5.888309 6.290160 0.000000 10.775966 5.310183 6.932290 3.903808 4.742222 2.430123 2.801449 4.251019 6.149615 1.417437 2.459649 7.076469 0.000000 11.333356 4.609427 6.606909 4.336811 4.735974 2.825389 2.423124 3.844244 6.090639 2.469424 1.412393 7.247304 1.419831 0.000000 8.243623 1.370304 1.363878 4.206767 2.710730 4.594023 3.713473 2.294031 2.347044 5.961094 4.561378 3.712259 6.514923 5.930847 0.000000 4.107422 5.202653 3.347169 3.883733 3.422714 5.305288 5.671681 4.687611 2.531925 6.450957 7.042968 1.417180 7.678513 7.933423 4.566054 0.000000 4.107424 5.202540 3.345569 3.886648 3.424207 5.308004 5.673512 4.688592 2.531925 6.454108 7.044696 1.417178 7.681398 7.935707 4.564872 2.443086 0.000000 2.794250 6.585820 4.619175 4.929704 4.701377 6.415786 6.944029 6.032947 3.833421 7.443469 8.334451 2.461000 8.750385 9.140829 5.902162 1.412854 2.829904 0.000000 2.794250 6.585729 4.618014 4.931998 4.702462 6.418030 6.945522 6.033707 3.833418 7.446198 8.335910 2.460996 8.752914 9.142809 5.901246 2.829898 1.412854 2.460897 0.000000 1.824333 7.154192 5.114297 5.355272 5.200593 6.883245 7.477067 6.579829 4.314988 7.873834 8.887908 2.815733 9.220169 9.667110 6.443707 2.427053 2.427057 1.407989 1.407990 0.000000 6.602619 4.427406 4.325710 1.107393 2.187618 2.200314 3.193528 3.182559 3.055420 3.032373 4.468976 3.285956 4.338136 4.916810 4.792195 4.086953 3.521701 4.919540 4.457522 5.055636 0.000000 6.602629 4.427443 4.325757 1.107391 2.187626 2.200307 3.193533 3.182579 3.055441 3.032349 4.468976 3.285967 4.338115 4.916798 4.792255 3.518187 4.089998 4.454750 4.922067 5.055646 1.770560 0.000000 9.126899 5.853276 6.735511 2.956980 4.323180 2.183966 3.455740 4.529049 5.616200 1.095934 3.963788 6.109295 2.184536 3.460187 6.755737 6.564913 6.568491 7.389029 7.392205 7.751143 3.083544 3.083511 0.000000 11.246655 3.034574 5.405456 4.603827 4.261413 3.466106 2.178343 2.919758 5.343255 3.962234 1.094423 6.748966 3.460269 2.193429 4.399544 7.533172 7.534367 8.881938 8.882950 9.461777 5.320855 5.320860 5.058133 0.000000 11.523076 6.399140 8.012603 4.819794 5.781067 3.423702 3.897239 5.345388 7.186839 2.177874 3.445968 8.038586 1.095848 2.178487 7.610701 8.592213 8.595326 9.595939 9.598724 10.041792 5.152037 5.152010 2.509247 4.360453 0.000000 12.427344 5.358164 7.512404 5.431354 5.771139 3.920638 3.421395 4.771932 7.096955 3.454682 2.176787 8.301067 2.179079 1.095411 6.717207 8.989452 8.991637 10.215297 10.217219 10.754920 5.996396 5.996383 4.354620 2.531877 2.497967 0.000000 8.920239 2.098534 2.091063 5.300036 3.805299 5.620085 4.622687 3.282535 3.323870 6.959568 5.278931 4.559181 7.405215 6.684102 1.094707 5.345188 5.343402 6.630188 6.628747 7.164085 5.870836 5.870886 7.796445 4.916657 8.495914 7.368304 0.000000 4.964533 5.010978 3.403754 3.989098 3.472667 5.247574 5.510999 4.557178 2.744475 6.383048 6.808542 2.180510 7.525531 7.709523 4.444467 1.095337 3.437864 2.170329 3.925159 3.418896 4.459830 3.492012 6.566860 7.253158 8.442691 8.728924 5.187813 0.000000 4.964539 5.010760 3.400942 3.994144 3.475278 5.252458 5.514346 4.558967 2.744466 6.388712 6.811718 2.180501 7.530766 7.713700 4.442295 3.437858 1.095335 3.925162 2.170336 3.418902 3.498332 4.464774 6.573225 7.255360 8.448327 8.732924 5.184527 4.346603 0.000000 2.923269 7.352405 5.439972 5.676935 5.520559 7.112125 7.669618 6.808195 4.715435 8.070855 9.031216 3.454769 9.370348 9.795963 6.678571 2.185138 3.923685 1.093817 3.448814 2.177494 5.754875 5.042001 7.964813 9.585276 10.177295 10.858571 7.366804 2.508801 5.018908 0.000000 2.923267 7.352262 5.438235 5.680444 5.522187 7.115691 7.672000 6.809383 4.715431 8.075288 9.033587 3.454763 9.374509 9.799218 6.677145 3.923678 2.185135 3.448813 1.093816 2.177493 5.046324 5.758672 7.970005 9.586928 10.181921 10.861755 7.364519 5.018904 2.508809 4.347146 0.000000 C17H11ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.64829999999984 AuxInfo=1/0/N:13,14,10,11,16,17,18,19,4,15,12,6,20,7,5,9,8,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:31ClN2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s2s5s7;s3s5;s6;s7;s9;s10;s11s13;s2s3;s12;s12;s16;s17;s1s18s19;s4;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7204674 0.1422338 0.1241999 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= 10731 NPrTT= 55067 LenC2= 9239 LenP2D= 30218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.76D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 215 215 217 217 217 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1222.63924557936 -1222.70600383092 -0.066758251568 -1222.84742093826 -0.141417107340 -1222.85138604950 -0.003965111238 -1222.86466691595 -0.013280866442 -1222.86629182772 -0.001624911777 -1222.86644914133 -0.000157313611 -1222.86645560063 -0.000006459299 -1222.86645869638 -0.000003095746 -1222.86652790661 -0.000069210237 -1222.86652835214 -0.000000445531 -1222.86652814300 0.000000209143 -1222.86652851339 -0.000000370392 -1222.86652852517 -0.000000011773 -1222.86652852588 -0.000000000713 -1222.86652852602 -0.000000000145 -1222.86652852602 0.000000000001 -1222.86652852605 -0.000000000030 -1222.86652853 18 1.217768902927e+03 -5.723525944934e+03 1.853544222256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035388. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 6.25D+02 1.40D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 1.56D+02 2.82D+00. 93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 6.42D-01 1.02D-01. 93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 8.06D-04 3.57D-03. 84 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 2.06D-07 8.01D-05. 20 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 3.19D-11 7.47D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 4.64D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.443 -0.875 196.179 0.024 -0.036 119.623 534.914 12.601 408.708 0.070 -0.117 233.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2317.600S 2018-04-12T13:29:20.000+02:00 -100.70821 -14.01462 -14.01224 -9.97682 -9.96983 -9.96831 -9.96366 -9.93941 -9.93622 -9.93281 -9.93149 -9.93073 -9.93071 -9.92974 -9.92973 -9.92664 -9.92320 -9.92176 -9.92012 -9.91978 -9.18723 -7.01298 -6.99929 -6.99891 -0.91450 -0.83263 -0.81883 -0.80965 -0.77287 -0.76074 -0.70775 -0.70025 -0.69852 -0.67377 -0.65220 -0.61208 -0.57807 -0.57403 -0.56338 -0.54685 -0.53140 -0.49347 -0.48560 -0.45653 -0.43994 -0.43979 -0.42554 -0.42182 -0.41477 -0.41047 -0.39804 -0.38965 -0.38621 -0.37973 -0.37480 -0.36799 -0.35720 -0.33970 -0.33438 -0.33112 -0.32506 -0.31070 -0.29566 -0.29401 -0.27410 -0.26518 -0.24895 -0.24780 -0.23723 -0.22937 -0.22677 -0.20645 -0.09635 -0.07360 -0.06007 -0.05730 -0.04861 -0.02531 -0.02044 0.04974 0.06958 0.07939 0.08283 0.09217 0.10658 0.10893 0.11777 0.12683 0.13048 0.13607 0.13850 0.14080 0.15278 0.15377 0.16032 0.17090 0.17168 0.18632 0.18778 0.19581 0.20736 0.21963 0.23040 0.23694 0.24301 0.24759 0.25242 0.26495 0.26879 0.27514 0.28516 0.28763 0.29332 0.29610 0.30388 0.31400 0.31606 0.31803 0.32162 0.32998 0.33338 0.33765 0.34085 0.35191 0.36163 0.36358 0.36726 0.37241 0.37653 0.38333 0.39008 0.39164 0.39421 0.40042 0.40353 0.40786 0.40806 0.41345 0.42392 0.43525 0.43911 0.44177 0.46777 0.47808 0.48240 0.49053 0.50287 0.50774 0.52561 0.53326 0.55077 0.56314 0.57003 0.58400 0.59716 0.59954 0.60373 0.61735 0.62196 0.62655 0.64630 0.64938 0.66468 0.67946 0.68754 0.70141 0.70792 0.71100 0.71493 0.73063 0.74472 0.78923 0.80045 0.81350 0.86243 0.87020 0.87961 0.89372 0.91794 0.92935 0.94105 0.95055 0.95972 0.97669 0.99356 1.02748 1.03015 1.04780 1.08919 1.08930 1.11372 1.14106 1.14743 1.16381 1.17284 1.17968 1.20094 1.21500 1.24394 1.29543 1.33051 1.41459 1.43136 1.45622 1.47025 1.51026 5.87012 5.90043 5.90507 8.80230 22.25251 22.38349 22.46723 22.48220 22.52235 22.55125 22.56023 22.56848 22.61465 22.63788 22.64771 22.66859 22.69388 22.70522 22.75773 22.76367 22.78538 31.52147 31.52786 217.70404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N C 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 -0.054724 0.011345 0.002912 -0.670237 0.198058 0.314916 0.272720 -0.161339 -0.112832 -0.417671 -0.405541 0.387910 -0.223050 -0.231007 -0.407026 -0.377279 -0.377107 -0.208992 -0.208979 -0.107203 0.259895 0.259899 0.247394 0.276283 0.230158 0.233764 0.251428 0.250132 0.250158 0.258008 0.258007 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 19 20 Cl N N C C C C C C C C C C C C C C C C C -0.054724 0.011345 0.002912 -0.150443 0.198058 0.314916 0.272720 -0.161339 -0.112832 -0.170277 -0.129258 0.387910 0.007108 0.002758 -0.155598 -0.127147 -0.126949 0.049016 0.049028 -0.107203 0.00000 7.95821600e-01 -1.26416651e+00 -6.16467117e-04 3.06443242e+02 -8.74648001e-01 1.96179081e+02 2.35384374e-02 -3.57411620e-02 1.19623211e+02 -54.3991 -2.0426 -0.0019 -0.0017 -0.0012 6.4264 9.3832 35.6662 42.4082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.3712 35.6592 42.3649 95.3082 124.6479 127.0728 210.4503 216.2944 235.2658 251.6014 272.3793 333.0393 333.0694 400.4274 424.3013 427.0170 446.0728 463.6072 497.6649 544.5841 552.1015 576.6723 616.6808 624.4061 664.0264 667.0901 709.6820 724.5419 725.8733 773.7978 787.6740 815.5322 819.8818 828.4871 831.4968 855.3206 881.5159 934.8002 948.5716 952.5282 967.0138 969.5679 997.7664 998.6899 1013.8465 1034.8859 1071.8730 1082.6398 1091.9930 1105.8030 1126.0718 1129.9397 1166.2944 1184.7925 1190.9772 1192.9255 1242.4928 1274.5307 1290.6566 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