Gaussian 09 GINC-KIMIK2025 CBGUSER 000250652 EM64L-G09RevD.01 10-Feb-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 205.62369999999993 0 1 AuxInfo=1/0/N:10,12,13,9,6,7,8,11,1,5,3,4,2/CRV:1.3,3.3,7.3,8.3,10.2,13.1/rA:23ClS1NNN2CCC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s4s6;s3s4;s3;s8;s2s4s5;s1s9;s5s10;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24109.inp" -scrdir="/scratch/" chk=000250652.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 13 12 11 6 8 9 7 8 11 11 13 7 14 15 16 17 10 12 18 19 13 20 21 22 23 1.7827 1.6426 1.5083 1.4136 1.4793 1.4926 1.4059 1.4274 1.3819 1.3363 1.5495 1.1121 1.1073 1.1124 1.1139 1.3852 1.5316 1.1185 1.1166 1.4235 1.0826 1.1061 1.1088 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 11 3 3 3 7 7 14 4 4 4 6 6 16 3 3 4 3 3 3 12 12 18 8 8 13 2 2 4 1 1 1 9 9 21 5 5 10 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 9 9 8 11 11 13 7 14 15 14 15 15 6 16 17 16 17 17 4 10 10 12 18 19 18 19 19 13 20 20 4 5 5 9 21 22 21 22 22 10 23 23 108.6511 118.0483 119.8029 111.4411 126.4846 122.0072 121.3039 105.8554 107.3238 112.5075 111.5717 111.8152 107.7267 103.4029 110.1686 110.2746 113.3187 112.6168 107.0675 110.1215 130.2579 119.4953 113.6251 107.9031 108.1685 110.2432 110.7536 105.8038 116.7862 122.2025 120.9862 117.2422 126.1191 116.6329 107.8879 108.0766 108.1253 112.6917 112.089 107.8094 123.735 116.4795 119.7854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 8 8 8 11 11 11 7 7 11 11 7 7 8 8 13 13 11 11 3 3 3 14 14 14 15 15 15 3 3 4 4 3 3 3 18 18 18 19 19 19 8 8 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 7 14 15 7 14 15 4 10 4 10 12 18 19 12 18 19 6 16 17 6 16 17 3 10 3 10 2 5 2 5 2 4 10 23 4 16 17 4 16 17 4 16 17 13 20 13 20 1 21 22 1 21 22 1 21 22 5 23 5 23 -7.4366 -126.7087 114.965 -148.1699 92.5579 -25.7683 6.748 -177.4277 146.6773 -37.4984 75.8813 -161.5587 -47.5274 -60.4019 62.1581 176.1895 -1.4687 -122.8704 119.1597 -178.5186 60.0798 -57.8901 -3.2603 -179.5999 173.9426 -2.397 -1.9763 178.8486 -178.7378 2.0871 179.8782 -1.0297 0.3084 -179.8017 5.2606 124.5144 -113.763 121.6935 -119.0527 2.67 -117.5815 1.6722 123.3949 -173.9507 4.2406 1.544 179.7353 -177.7499 -58.5169 63.3176 60.9896 -179.7774 -57.9429 -55.7644 63.4685 -174.6969 -0.5455 179.568 -178.7603 1.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 138 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 5163 LenP2D= 17296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.26D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00346 0.00408 0.00617 0.01054 0.01219 0.01564 0.01836 0.01998 0.02188 0.02365 0.03892 0.04015 0.04229 0.04720 0.05398 0.05429 0.05453 0.05784 0.05928 0.08019 0.08196 0.08630 0.09237 0.10544 0.12730 0.15008 0.16003 0.16011 0.16115 0.19893 0.21698 0.22416 0.22768 0.23416 0.24233 0.24896 0.25118 0.25775 0.26694 0.27540 0.29419 0.30890 0.31801 0.31996 0.32196 0.32367 0.32498 0.32730 0.32809 0.33012 0.33305 0.33668 0.34769 0.35830 0.38596 0.40382 0.42168 0.42809 0.44672 0.47058 0.48698 0.56464 RFO step: Lambda=-3.87974890D-07. 1 2 3 0.00146893 0.00000155 0.00000000 0.00006810 0.00006809 0.00006809 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.55911 3.23772 2.81617 2.60282 2.76531 2.80606 2.61846 2.69427 2.62867 2.55219 2.95241 2.09043 2.08834 2.08435 2.08320 2.65073 2.91388 2.08830 2.08745 2.69664 2.06043 2.07866 2.07830 2.07315 1.94490 2.15858 2.17920 1.95110 2.16787 2.16413 2.08368 1.81089 1.92184 1.93735 1.95276 1.95004 1.89078 1.80255 1.90822 1.90997 1.98374 1.98436 1.87304 1.91408 2.28724 2.08185 1.94319 1.91841 1.90346 1.91443 1.91307 1.86979 2.00982 2.14331 2.13006 2.08169 2.17098 2.03052 1.90100 1.85171 1.85423 1.96227 1.95810 1.92990 2.19629 2.01070 2.07619 0.04088 -2.05158 2.13789 -3.13351 1.05721 -1.03651 -0.01878 3.11741 -3.12711 0.00909 1.63912 -2.51909 -0.47406 -1.53968 0.58529 2.63031 0.03783 -2.07954 2.15679 -3.11694 1.04887 -0.99799 -0.01382 3.13244 3.14092 0.00399 0.00088 -3.13904 3.12771 -0.01221 -3.13084 0.00898 0.00193 3.14142 -0.04509 2.02040 -2.11299 2.02621 -2.19148 -0.04169 -2.13346 -0.06797 2.08182 -3.12899 0.00978 0.00678 -3.13764 -3.13238 -1.08524 1.10304 1.02352 3.07067 -1.02424 -1.02482 1.02232 -3.07259 -0.01013 3.13364 3.13426 -0.00515 0.00029 -0.00010 0.00006 -0.00001 0.00000 0.00005 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00006 -0.00010 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 0.00000 0.00005 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00151 0.00016 0.00038 0.00007 0.00036 0.00026 0.00017 -0.00017 -0.00008 0.00032 -0.00041 -0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00031 0.00008 -0.00005 -0.00022 0.00002 -0.00008 -0.00006 -0.00003 -0.00047 -0.00031 0.00001 -0.00033 0.00042 -0.00024 -0.00005 -0.00030 0.00010 0.00000 0.00000 -0.00010 0.00028 -0.00026 0.00002 0.00001 0.00014 -0.00020 0.00027 -0.00003 -0.00004 0.00007 0.00014 0.00009 -0.00047 0.00014 0.00007 0.00002 0.00012 -0.00031 0.00019 -0.00009 -0.00012 0.00020 -0.00062 -0.00051 -0.00051 0.00052 0.00053 0.00044 -0.00016 -0.00021 0.00037 0.00143 0.00155 0.00114 0.00070 0.00082 0.00041 -0.00109 -0.00088 -0.00032 -0.00012 0.00201 0.00233 0.00214 0.00119 0.00151 0.00132 0.00067 0.00064 0.00030 -0.00018 -0.00021 -0.00055 0.00020 0.00002 0.00106 0.00089 -0.00002 -0.00029 -0.00098 -0.00125 0.00030 0.00059 0.00039 -0.00023 -0.00119 -0.00126 -0.00095 -0.00125 -0.00132 -0.00101 -0.00096 -0.00103 -0.00071 -0.00011 -0.00052 0.00011 -0.00030 -0.00064 -0.00136 0.00007 -0.00093 -0.00165 -0.00023 -0.00109 -0.00180 -0.00038 -0.00076 -0.00012 -0.00035 0.00029 0.00047 -0.00027 -0.00001 -0.00001 -0.00014 -0.00001 0.00007 0.00013 0.00005 -0.00016 0.00004 -0.00007 -0.00007 -0.00007 -0.00010 -0.00012 -0.00025 -0.00007 0.00004 0.00015 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00021 -0.00025 0.00005 -0.00007 0.00002 0.00022 0.00002 -0.00029 -0.00001 0.00010 0.00043 -0.00025 -0.00008 -0.00012 -0.00005 0.00003 0.00033 -0.00012 -0.00006 -0.00004 0.00010 -0.00013 -0.00019 0.00008 0.00005 0.00014 0.00005 -0.00007 -0.00002 0.00009 0.00000 0.00022 -0.00021 -0.00010 -0.00007 -0.00005 0.00010 0.00015 -0.00005 -0.00005 0.00007 -0.00001 0.00135 0.00137 0.00187 -0.00003 -0.00001 0.00049 -0.00077 -0.00053 0.00063 0.00086 0.00126 0.00111 0.00112 -0.00030 -0.00045 -0.00045 0.00103 0.00110 0.00134 0.00061 0.00068 0.00092 -0.00022 -0.00042 0.00019 -0.00001 0.00052 0.00013 0.00006 -0.00034 0.00008 0.00049 -0.00034 0.00001 -0.00136 -0.00155 -0.00142 -0.00165 -0.00183 -0.00170 -0.00158 -0.00176 -0.00164 -0.00007 0.00009 0.00019 0.00035 0.00032 0.00022 0.00035 0.00061 0.00051 0.00064 0.00043 0.00033 0.00047 -0.00002 -0.00038 -0.00017 -0.00054 0.00198 -0.00011 0.00037 -0.00001 0.00022 0.00028 0.00020 -0.00003 -0.00003 0.00014 -0.00029 -0.00008 -0.00010 -0.00006 -0.00008 -0.00014 -0.00056 0.00001 -0.00001 -0.00009 0.00006 -0.00007 -0.00008 -0.00005 -0.00009 0.00008 -0.00006 -0.00006 0.00027 -0.00022 0.00017 0.00002 -0.00028 -0.00011 0.00002 0.00025 0.00008 -0.00001 -0.00021 -0.00015 0.00009 0.00004 0.00020 -0.00002 -0.00014 0.00016 0.00000 -0.00010 -0.00038 0.00019 0.00022 0.00008 0.00007 -0.00034 0.00027 -0.00010 0.00009 0.00002 -0.00073 -0.00058 -0.00056 0.00061 0.00068 0.00039 -0.00022 -0.00014 0.00036 0.00279 0.00289 0.00304 0.00068 0.00078 0.00093 -0.00184 -0.00140 0.00030 0.00074 0.00328 0.00345 0.00326 0.00089 0.00106 0.00087 0.00170 0.00170 0.00167 0.00043 0.00044 0.00040 -0.00001 -0.00039 0.00125 0.00087 0.00050 -0.00016 -0.00092 -0.00158 0.00038 0.00108 0.00005 -0.00021 -0.00257 -0.00278 -0.00241 -0.00288 -0.00309 -0.00271 -0.00257 -0.00279 -0.00241 -0.00018 -0.00043 0.00030 0.00005 -0.00032 -0.00114 0.00042 -0.00032 -0.00114 0.00042 -0.00065 -0.00147 0.00009 -0.00078 -0.00050 -0.00052 -0.00025 3.56109 3.23761 2.81654 2.60280 2.76553 2.80634 2.61866 2.69424 2.62864 2.55233 2.95212 2.09036 2.08824 2.08430 2.08312 2.65059 2.91332 2.08831 2.08744 2.69655 2.06049 2.07859 2.07822 2.07310 1.94482 2.15865 2.17914 1.95104 2.16814 2.16391 2.08385 1.81091 1.92156 1.93723 1.95278 1.95029 1.89087 1.80254 1.90801 1.90982 1.98382 1.98440 1.87324 1.91407 2.28710 2.08201 1.94319 1.91831 1.90308 1.91462 1.91328 1.86986 2.00988 2.14297 2.13033 2.08159 2.17107 2.03053 1.90028 1.85113 1.85367 1.96288 1.95878 1.93029 2.19608 2.01056 2.07655 0.04367 -2.04869 2.14093 -3.13284 1.05798 -1.03558 -0.02062 3.11601 -3.12681 0.00983 1.64240 -2.51564 -0.47080 -1.53880 0.58634 2.63118 0.03953 -2.07783 2.15846 -3.11651 1.04931 -0.99759 -0.01383 3.13205 -3.14101 0.00487 0.00138 -3.13920 3.12679 -0.01379 -3.13046 0.01006 0.00198 3.14120 -0.04766 2.01762 -2.11540 2.02334 -2.19457 -0.04440 -2.13604 -0.07076 2.07941 -3.12916 0.00935 0.00708 -3.13759 -3.13271 -1.08638 1.10346 1.02320 3.06952 -1.02382 -1.02548 1.02085 -3.07250 -0.01091 3.13313 3.13374 -0.00540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000035 0.006476 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.361450e-07 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 13 12 11 6 8 9 7 8 11 11 13 7 14 15 16 17 10 12 18 19 13 20 21 22 23 1.8834 1.7133 1.4903 1.3774 1.4633 1.4849 1.3856 1.4257 1.391 1.3506 1.5623 1.1062 1.1051 1.103 1.1024 1.4027 1.542 1.1051 1.1046 1.427 1.0903 1.1 1.0998 1.0971 -DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 6 8 7 7 8 11 3 3 3 7 7 14 4 4 4 6 6 16 3 3 4 3 3 3 12 12 18 8 8 13 2 2 4 1 1 1 9 9 21 5 5 10 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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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 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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 8 8 8 11 11 11 7 7 11 11 7 7 8 8 13 13 11 11 3 3 3 14 14 14 15 15 15 3 3 4 4 3 3 3 18 18 18 19 19 19 8 8 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 7 14 15 7 14 15 4 10 4 10 12 18 19 12 18 19 6 16 17 6 16 17 3 10 3 10 2 5 2 5 2 4 10 23 4 16 17 4 16 17 4 16 17 13 20 13 20 1 21 22 1 21 22 1 21 22 5 23 5 2.3424 -117.5471 122.4919 -179.5371 60.5734 -59.3876 -1.0763 178.6145 -179.1701 0.5207 93.9148 -144.3333 -27.1619 -88.2174 33.5345 150.7059 2.1676 -119.1488 123.5747 -178.5876 60.096 -57.1805 -0.7918 179.4756 -180.0385 0.2289 0.0503 -179.8538 179.2045 -0.6996 -179.3841 0.5146 0.1106 179.99 -2.5834 115.7605 -121.0657 116.0935 -125.5627 -2.3888 -122.2383 -3.8944 119.2794 -179.2778 0.5603 0.3884 -179.7735 -179.4723 -62.1796 63.1995 58.6435 175.9362 -58.6847 -58.718 58.5747 -176.0462 -0.5805 179.5442 179.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.62369999999993 AuxInfo=1/0/N:10,12,13,9,6,7,8,11,1,5,3,4,2/CRV:1.3,3.3,7.3,8.3,10.2,13.1/rA:23ClS1NNN2CCC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s4s6;s3s4;s3;s8;s2s4s5;s1s9;s5s10;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.228016 0.000000 4.055789 4.909981 0.000000 5.804048 2.623375 2.311360 0.000000 7.055460 2.698898 4.186185 2.390744 0.000000 4.820745 4.575517 1.508270 2.387620 4.727128 0.000000 5.951087 3.078146 2.439824 1.492556 3.813233 1.549472 0.000000 4.747308 3.948144 1.413646 1.405906 2.792718 2.374241 2.395498 0.000000 2.683429 6.232079 1.479324 3.626664 5.220506 2.561560 3.759667 2.503111 0.000000 4.990675 4.483741 2.539281 2.411003 2.434132 3.737428 3.697137 1.385179 3.142976 0.000000 6.927217 1.642606 3.665823 1.427384 1.381937 3.786797 2.607433 2.478160 4.910091 2.844906 0.000000 1.782657 6.452335 2.519930 4.044146 5.444992 3.268422 4.229042 3.096672 1.531568 3.573613 5.187288 0.000000 6.234343 3.919625 3.761677 2.719515 1.336327 4.699389 4.204559 2.392139 4.525898 1.423506 2.369503 4.788579 0.000000 5.412289 5.181357 2.123830 3.172605 5.465845 1.112126 2.214682 3.142012 3.062972 4.447974 4.509331 4.055498 5.433867 0.000000 4.401134 5.176032 2.186224 3.141464 5.440409 1.107281 2.214067 3.111518 2.692682 4.410957 4.491669 2.975772 5.401922 1.792424 0.000000 6.206221 3.021716 3.255337 2.147100 4.208797 2.236707 1.112393 3.161989 4.376216 4.383533 2.938810 4.499826 4.753879 2.982115 2.401483 0.000000 6.925501 3.023436 3.174289 2.149549 4.193260 2.229117 1.113852 3.140124 4.575441 4.362540 2.927792 5.241346 4.733095 2.387203 2.997704 1.790363 0.000000 2.886927 6.727207 2.111107 4.123236 5.310761 3.464929 4.534979 2.792414 1.118513 2.969501 5.261677 2.186834 4.387692 3.846140 3.768591 5.259140 5.268958 0.000000 2.845990 6.945110 2.113104 4.379465 6.192590 2.724905 4.178946 3.410077 1.116569 4.180984 5.747795 2.191888 5.563890 2.887236 2.688144 4.785633 4.872566 1.782710 0.000000 4.566458 5.566062 2.881215 3.409432 3.402018 4.294543 4.560940 2.165462 3.008245 1.082648 3.926445 3.468049 2.187547 4.921575 4.889555 5.274108 5.244472 2.478167 4.030840 0.000000 2.371719 6.253775 2.818139 4.044940 5.694825 3.030661 3.924734 3.443741 2.208231 4.188496 5.211004 1.106124 5.276766 3.883553 2.411147 3.957180 4.969285 3.128095 2.592432 4.313351 0.000000 2.374279 6.089111 2.846145 3.835218 4.788479 3.751341 4.364809 2.887111 2.202819 3.022954 4.743606 1.108820 4.071145 4.667266 3.617302 4.591394 5.415089 2.543057 3.126880 2.930869 1.789761 0.000000 6.747500 4.774651 4.700502 3.819842 2.075906 5.748772 5.305340 3.396525 5.284191 2.189750 3.342138 5.480676 1.100817 6.463234 6.430101 5.834923 5.812687 4.967240 6.344457 2.527965 6.074441 4.660967 0.000000 1.3079069 0.3087365 0.2736059 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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|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 -100.71597 -88.02001 -14.07879 -14.07084 -13.99754 -10.02019 -9.99511 -9.97996 -9.97878 -9.97686 -9.97247 -9.95996 -9.92540 -9.19637 -7.62448 -7.02202 -7.00817 -7.00788 -5.64732 -5.64155 -5.63447 -0.96501 -0.89739 -0.84469 -0.81963 -0.76002 -0.73512 -0.68944 -0.66809 -0.62011 -0.61467 -0.58816 -0.55518 -0.50439 -0.49113 -0.47804 -0.46210 -0.45663 -0.44066 -0.42303 -0.40911 -0.39932 -0.39589 -0.38672 -0.38155 -0.36449 -0.35450 -0.32197 -0.31813 -0.28720 -0.28425 -0.27676 -0.22592 -0.20833 -0.18518 -0.16834 -0.08713 -0.05107 -0.02306 0.02769 0.04948 0.05369 0.05627 0.06286 0.07548 0.08586 0.09057 0.10204 0.12065 0.12121 0.13831 0.13874 0.14978 0.16471 0.17048 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74382 1.22405 0.97383 1.01190 1.08369 0.92241 1.78362 1.80193 1.80294 0.22865 0.22743 0.22732 0.68296 0.91267 0.92554 0.53882 0.92990 0.96702 0.74101 1.22741 0.97687 1.00939 1.06188 0.86327 1.79896 1.80235 1.79669 0.21151 0.21077 0.21243 0.69798 0.74442 0.65904 0.58106 0.66206 0.70317 1.15930 0.83091 0.82518 0.76565 0.93238 0.91351 1.19295 0.07307 0.06380 0.42475 1.15928 0.83091 0.83278 0.71950 0.99668 0.95399 1.10964 0.08896 0.13997 0.37259 1.15972 0.83035 0.88837 0.71847 1.11001 0.94844 0.88463 0.20206 -0.08103 0.25476 1.17433 0.81420 0.73258 0.65339 0.89320 0.79279 0.94488 0.10681 0.08674 0.22319 1.17434 0.81422 0.73553 0.63387 0.88068 0.77184 0.97452 0.10138 0.06508 0.23211 1.17446 0.81406 0.78156 0.22222 0.81096 0.93503 0.79144 -0.08082 -0.09112 0.13258 1.17435 0.81423 0.73368 0.63623 0.78476 0.95284 0.88912 0.11765 0.20185 0.07605 1.17419 0.81426 0.74050 0.48207 0.92501 0.89229 0.87018 0.12194 0.03247 0.26945 1.17448 0.81419 0.78543 0.51253 0.85305 0.89916 0.80578 0.16559 0.16920 0.24206 1.17433 0.81416 0.72986 0.76777 0.76028 0.96340 0.92003 0.07022 0.28796 0.12850 1.17446 0.81410 0.77500 0.49508 0.87470 0.95767 0.73895 0.13235 0.14426 0.19803 0.51156 0.23085 0.51435 0.25254 0.50496 0.22700 0.50412 0.22088 0.50597 0.24406 0.50627 0.24160 0.51375 0.23639 0.50951 0.22224 0.50652 0.20042 0.51284 0.24213 -6.8160 1.9755 1.9152 7.3504 -123.9557 -81.2747 -92.6220 -2.5735 3.4126 -1.1812 -24.6716 18.0095 6.6621 -2.5735 3.4126 -1.1812 -17.5548 -13.7388 43.3664 2.9085 8.4324 51.3333 5.6511 -1.1109 23.4103 3.7844 -4380.9913 -834.0584 -352.8387 -137.5964 -1.6943 -129.6674 3.3562 -3.8936 9.8380 -814.5831 -716.4755 -205.8206 -2.9696 3.4926 -38.8361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.62369999999993 AuxInfo=1/0/N:10,12,13,9,6,7,8,11,1,5,3,4,2/CRV:1.3,3.3,7.3,8.3,10.2,13.1/rA:23ClS1NNN2CCC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s4s6;s3s4;s3;s8;s2s4s5;s1s9;s5s10;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.896528 0.000000 4.135022 4.941902 0.000000 6.229556 2.712393 2.258719 0.000000 7.533406 2.750021 4.175329 2.393256 0.000000 5.095492 4.631322 1.490252 2.389886 4.741523 0.000000 6.393152 3.109787 2.401894 1.484903 3.795441 1.562348 0.000000 5.008702 4.027140 1.377352 1.385630 2.819428 2.370265 2.377486 0.000000 2.794297 6.376011 1.463338 3.668846 5.285095 2.603980 3.824621 2.518420 0.000000 5.179595 4.579962 2.530264 2.405993 2.473287 3.749748 3.694773 1.402708 3.138176 0.000000 7.433162 1.713329 3.626172 1.425748 1.391035 3.779528 2.572599 2.482321 4.966454 2.869168 0.000000 1.883401 7.074993 2.482126 4.455264 5.912462 3.459878 4.618047 3.338319 1.541957 3.757359 5.674417 0.000000 6.556316 3.980001 3.731036 2.688259 1.350560 4.689231 4.168384 2.388627 4.538745 1.427000 2.366998 5.107429 0.000000 5.403203 5.203340 2.139705 3.132077 5.427513 1.106210 2.225543 3.096839 2.917636 4.409457 4.459539 4.021591 5.369199 0.000000 4.935068 5.239483 2.150020 3.173819 5.491066 1.105103 2.222742 3.136826 2.923301 4.460395 4.510452 3.326978 5.433097 1.792769 0.000000 6.855426 3.030895 3.154939 2.122726 4.155290 2.245134 1.102992 3.103807 4.522181 4.337423 2.877690 5.021341 4.677377 3.020602 2.415159 0.000000 7.236489 2.990573 3.192274 2.123538 4.147301 2.245099 1.102381 3.132668 4.561211 4.366043 2.860429 5.541912 4.687510 2.418130 2.986008 1.776428 0.000000 2.950078 6.681070 2.112890 4.004024 5.205754 3.437941 4.459659 2.701939 1.105080 2.864201 5.140903 2.178765 4.266259 3.647790 3.942667 5.261847 5.102731 0.000000 2.949435 6.957437 2.101743 4.318208 6.147311 2.710876 4.154057 3.353296 1.104632 4.122052 5.685218 2.177426 5.492217 2.636322 2.941032 4.884449 4.735163 1.777794 0.000000 4.550191 5.670056 2.900501 3.413299 3.448998 4.318138 4.571374 2.193974 2.972683 1.090333 3.958618 3.444348 2.208203 4.900747 4.945369 5.233682 5.271721 2.414623 3.986324 0.000000 2.430197 7.136314 2.796166 4.653219 6.353071 3.319709 4.519409 3.786624 2.209503 4.460495 5.918386 1.099982 5.730584 3.930070 2.840870 4.732195 5.474002 3.110358 2.540354 4.339788 0.000000 2.432130 6.858410 2.800377 4.353729 5.426437 3.941808 4.802433 3.208985 2.206390 3.306186 5.384105 1.099788 4.542803 4.677500 3.880473 5.123346 5.796274 2.538789 3.107076 2.929310 1.808256 0.000000 7.023063 4.820913 4.673553 3.784825 2.071105 5.736692 5.265443 3.390550 5.286574 2.180770 3.333485 5.755111 1.097061 6.393999 6.462768 5.752975 5.762644 4.850741 6.271750 2.536889 6.472462 5.077802 0.000000 1.5168893 0.2764118 0.2413551 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= 157 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 27796 LenC2= 5128 LenP2D= 17113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.21D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1332.27252745263 -1332.31541558915 -0.042888136518 -1332.32775333422 -0.012337745067 -1332.13918933656 0.188563997663 -1332.39794235150 -0.258753014947 -1332.41198220642 -0.014039854915 -1332.41427791820 -0.002295711783 -1332.41445927424 -0.000181356038 -1332.41447349928 -0.000014225041 -1332.41447587755 -0.000002378274 -1332.41452994686 -0.000054069310 -1332.41453033840 -0.000000391539 -1332.41453014219 0.000000196209 -1332.41453042808 -0.000000285886 -1332.41453043707 -0.000000008993 -1332.41453043789 -0.000000000821 -1332.41453043799 -0.000000000095 -1332.41453043800 -0.000000000015 -1332.41453044 18 1.328096737904e+03 -5.069745242601e+03 1.445408706003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68162311e+00 7.77213315e-01 7.53498595e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.036500808 -0.010201484 -0.004295986 0.039831573 0.025099866 -0.015682086 0.010281859 -0.004520068 -0.022242081 -0.023294407 -0.010178653 0.011490985 0.012025604 -0.007474183 -0.001848780 -0.004236001 0.003738283 0.013120354 0.009060089 0.001557026 -0.001821873 0.001269683 0.027106964 0.002977277 0.001254370 -0.001764927 0.021275796 -0.004430813 -0.010898254 0.002102196 -0.029525074 -0.009206552 0.008887445 0.031662938 0.005708860 -0.007272200 -0.002857453 0.000780014 -0.000999760 0.000860430 -0.000612693 -0.005509238 -0.000525966 -0.003510586 -0.000023692 0.000800009 -0.003483370 0.005029923 -0.002270543 -0.005471492 -0.004192351 -0.000668043 0.005477731 -0.006101713 0.004561789 -0.004795081 -0.004135667 -0.004884478 -0.002647605 0.002472755 -0.000347142 -0.000733363 0.003249807 -0.001915693 0.003271103 0.003725095 -0.000151921 0.002758468 -0.000206205 0.039831573 0.011818966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1332.42830659499 -1332.42840271562 -0.000096120629 -1332.42840116974 0.000001545877 -1332.42840363425 -0.000002464514 -1332.42861577495 -0.000212140700 -1332.42861576589 0.000000009066 -1332.42861583015 -0.000000064262 -1332.42861619485 -0.000000364699 -1332.42861621657 -0.000000021725 -1332.42861621713 -0.000000000561 -1332.42861621731 -0.000000000176 -1332.42861621730 0.000000000007 -1332.42861621732 -0.000000000017 -1332.42861622 13 1.327853558737e+03 -5.035119531668e+03 1.428202988887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -100.712436 -88.020726 -14.080666 -14.077271 -13.998196 -10.025806 -9.997748 -9.985837 -9.985297 -9.984175 -9.972234 -9.958193 -9.928426 -9.191033 -7.622550 -7.016910 -7.003155 -7.002864 -5.646183 -5.639488 -5.632832 -0.976252 -0.900336 -0.843264 -0.798123 -0.761016 -0.735301 -0.694371 -0.659765 -0.628125 -0.618318 -0.585868 -0.560345 -0.504249 -0.497417 -0.484928 -0.463317 -0.461422 -0.444312 -0.423730 -0.410210 -0.404633 -0.393736 -0.384700 -0.377648 -0.369131 -0.363906 -0.322445 -0.314801 -0.282747 -0.280355 -0.276182 -0.225930 -0.209872 -0.180733 -0.164381 -0.083683 -0.058187 -0.045069 0.024183 0.044082 0.048650 0.055287 0.065178 0.072182 0.082303 0.088808 0.105578 0.109366 0.116969 0.127228 0.142938 0.150419 0.158429 0.165732 0.177882 0.188613 0.197779 0.214245 0.218600 0.228515 0.232097 0.245220 0.254941 0.263192 0.267525 0.278720 0.287015 0.297974 0.303538 0.320767 0.333003 0.340028 0.350394 0.353165 0.373776 0.389448 0.401951 0.404608 0.428752 0.434882 0.445127 0.470381 0.492208 0.519419 0.526156 0.538047 0.567440 0.595497 0.599020 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22403 0.97406 1.01221 1.08403 0.92706 1.78424 1.80127 1.80177 0.22911 0.22780 0.22773 0.68420 0.90067 0.90702 0.61039 0.93900 0.96038 0.74104 1.22737 0.97744 1.00924 1.06595 0.86887 1.79670 1.80176 1.79749 0.21200 0.21101 0.21257 0.66729 0.73426 0.66426 0.56522 0.69104 0.76451 1.15909 0.83115 0.81116 0.71353 0.95405 0.93484 1.21069 0.09037 0.06784 0.42716 1.15923 0.83095 0.83065 0.71423 0.98690 0.95929 1.13328 0.04758 0.12977 0.39712 1.15979 0.83028 0.89289 0.74088 1.10968 0.94101 0.86823 0.18928 -0.07683 0.27755 1.17433 0.81422 0.73338 0.64679 0.88497 0.78092 0.96547 0.10981 0.07000 0.22584 1.17432 0.81420 0.73698 0.63553 0.87323 0.77445 0.98767 0.09554 0.06380 0.24632 1.17442 0.81413 0.78281 0.18089 0.81210 0.94142 0.79919 -0.09196 -0.09451 0.16089 1.17431 0.81427 0.73445 0.62955 0.77930 0.96280 0.90118 0.07108 0.18289 0.09933 1.17421 0.81430 0.73892 0.48741 0.92765 0.87885 0.86792 0.09804 0.03879 0.29439 1.17456 0.81421 0.77804 0.54791 0.84185 0.89074 0.77751 0.15079 0.16177 0.25678 1.17447 0.81411 0.73610 0.76507 0.71645 0.95358 0.91396 0.09568 0.27236 0.13514 1.17448 0.81410 0.77530 0.49487 0.88365 0.95783 0.72378 0.12248 0.14458 0.21060 0.51389 0.23553 0.51486 0.24214 0.50840 0.21294 0.50773 0.21029 0.51009 0.23855 0.51059 0.24114 0.51016 0.24562 0.51058 0.21931 0.50976 0.20452 0.51466 0.24124 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 Cl S N N N C C C C C C C C H H H H H H H H H H -0.038787 -0.008032 -0.199881 -0.188976 0.067233 -0.405730 -0.402058 0.520609 -0.349136 -0.320491 -0.394171 -0.576912 -0.301676 0.250579 0.242995 0.278662 0.281984 0.251368 0.248274 0.244216 0.270113 0.285717 0.244100 0.00000 -2.90746409e+00 8.74060832e-01 3.67958974e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3900 2.2216 0.9353 7.7732 -131.4794 -81.8346 -90.4157 -4.0489 1.6471 -0.3559 -30.2361 19.4086 10.8275 -4.0489 1.6471 -0.3559 -20.0242 -13.7917 12.3775 0.7684 10.6515 21.0047 4.0148 0.5368 9.2008 2.6061 -5201.0157 -859.5445 -200.6208 -235.4261 -28.8484 -197.3185 7.7759 -17.8050 14.7390 -922.2343 -765.5004 -186.2380 -1.3997 -3.5020 -61.2884 0 -1332.4286162 3.907E-9 7.932E-5 -22.4798248,14.4298152,8.0500096,-3.0102347,1.2245875,-0.2646137 C01 [X(C8H10Cl1N3S1)] -2.9074641 0.8740608 0.367959 @ -0.000267973 -0.000069267 0.000071137 -0.000081614 -0.000053043 0.000038487 -0.000015242 -0.000018665 0.000011731 0.000044692 0.000030890 -0.000006353 -0.000059993 0.000015720 0.000025774 0.000077119 0.000072260 -0.000022005 -0.000033837 0.000068343 0.000001249 -0.000035299 -0.000125154 0.000055344 -0.000138339 -0.000081255 -0.000098199 0.000011118 0.000069274 -0.000017305 0.000120474 0.000015424 -0.000091986 0.000442030 0.000133037 -0.000008857 0.000000580 -0.000060857 0.000054029 -0.000007635 -0.000019642 -0.000036678 -0.000011182 0.000002838 0.000032522 0.000015287 -0.000014835 0.000027797 0.000011817 -0.000018410 -0.000020667 0.000019516 0.000018596 0.000004791 0.000021768 0.000028327 0.000000619 -0.000038250 0.000010914 -0.000003212 -0.000036317 -0.000013244 -0.000010975 -0.000042126 0.000001230 -0.000001577 0.000003403 0.000007518 -0.000005666 205.62369999999993 AuxInfo=1/0/N:10,12,13,9,6,7,8,11,1,5,3,4,2/CRV:1.3,3.3,7.3,8.3,10.2,13.1/rA:23ClS1NNN2CCC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s4s6;s3s4;s3;s8;s2s4s5;s1s9;s5s10;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000250652 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.62369999999993 0 1 AuxInfo=1/0/N:10,12,13,9,6,7,8,11,1,5,3,4,2/CRV:1.3,3.3,7.3,8.3,10.2,13.1/rA:23ClS1NNN2CCC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s4s6;s3s4;s3;s8;s2s4s5;s1s9;s5s10;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24748.inp" -scrdir="/scratch/" chk=000250652-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000525 0.000097 0.079211 0.028397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.152513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.6343293441 166 376 166 56 56 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 23 23 23 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 0 205.62369999999993 AuxInfo=1/0/N:10,12,13,9,6,7,8,11,1,5,3,4,2/CRV:1.3,3.3,7.3,8.3,10.2,13.1/rA:23ClS1NNN2CCC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s4s6;s3s4;s3;s8;s2s4s5;s1s9;s5s10;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.896529 0.000000 4.135022 4.941903 0.000000 6.229556 2.712394 2.258719 0.000000 7.533407 2.750021 4.175329 2.393256 0.000000 5.095492 4.631322 1.490252 2.389886 4.741523 0.000000 6.393152 3.109787 2.401895 1.484903 3.795441 1.562349 0.000000 5.008702 4.027141 1.377352 1.385630 2.819428 2.370266 2.377487 0.000000 2.794298 6.376011 1.463337 3.668846 5.285095 2.603980 3.824621 2.518420 0.000000 5.179595 4.579962 2.530264 2.405993 2.473287 3.749748 3.694773 1.402707 3.138176 0.000000 7.433162 1.713330 3.626172 1.425748 1.391035 3.779527 2.572599 2.482321 4.966453 2.869168 0.000000 1.883402 7.074993 2.482125 4.455263 5.912462 3.459877 4.618047 3.338318 1.541957 3.757359 5.674416 0.000000 6.556316 3.980001 3.731036 2.688259 1.350559 4.689231 4.168384 2.388627 4.538745 1.427000 2.366998 5.107428 0.000000 5.403203 5.203341 2.139706 3.132077 5.427513 1.106210 2.225543 3.096839 2.917636 4.409457 4.459539 4.021591 5.369199 0.000000 4.935068 5.239483 2.150019 3.173819 5.491066 1.105102 2.222743 3.136826 2.923301 4.460395 4.510451 3.326978 5.433096 1.792769 0.000000 6.855426 3.030895 3.154939 2.122726 4.155290 2.245134 1.102992 3.103807 4.522181 4.337423 2.877689 5.021340 4.677376 3.020602 2.415159 0.000000 7.236490 2.990573 3.192275 2.123538 4.147301 2.245100 1.102381 3.132668 4.561211 4.366043 2.860428 5.541912 4.687509 2.418130 2.986009 1.776429 0.000000 2.950078 6.681070 2.112891 4.004024 5.205754 3.437941 4.459660 2.701939 1.105081 2.864200 5.140903 2.178765 4.266259 3.647790 3.942667 5.261847 5.102731 0.000000 2.949436 6.957437 2.101742 4.318207 6.147310 2.710876 4.154058 3.353295 1.104631 4.122052 5.685217 2.177426 5.492217 2.636322 2.941032 4.884448 4.735163 1.777794 0.000000 4.550192 5.670056 2.900501 3.413299 3.448998 4.318138 4.571374 2.193974 2.972683 1.090333 3.958618 3.444347 2.208202 4.900748 4.945368 5.233682 5.271720 2.414623 3.986324 0.000000 2.430197 7.136314 2.796166 4.653219 6.353071 3.319708 4.519409 3.786624 2.209504 4.460495 5.918385 1.099982 5.730584 3.930070 2.840870 4.732195 5.474002 3.110358 2.540354 4.339788 0.000000 2.432131 6.858410 2.800376 4.353729 5.426437 3.941808 4.802434 3.208984 2.206390 3.306185 5.384105 1.099788 4.542803 4.677500 3.880473 5.123346 5.796274 2.538790 3.107077 2.929310 1.808256 0.000000 7.023064 4.820914 4.673554 3.784825 2.071105 5.736693 5.265444 3.390550 5.286575 2.180771 3.333486 5.755111 1.097062 6.394000 6.462768 5.752976 5.762644 4.850741 6.271750 2.536889 6.472462 5.077801 0.000000 C8H10ClN3S 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 0 205.62369999999993 AuxInfo=1/0/N:10,12,13,9,6,7,8,11,1,5,3,4,2/CRV:1.3,3.3,7.3,8.3,10.2,13.1/rA:23ClS1NNN2CCC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s4s6;s3s4;s3;s8;s2s4s5;s1s9;s5s10;s6;s6;s7;s7;s9;s9;s10;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5168894 0.2764118 0.2413551 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= 5671 NPrTT= 27796 LenC2= 5128 LenP2D= 17113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.21D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1332.28499352559 -1332.32625150885 -0.041257983267 -1332.33726694232 -0.011015433461 -1332.14513357479 0.192133367522 -1332.41147005770 -0.266336482909 -1332.42462133251 -0.013151274813 -1332.42827680031 -0.003655467794 -1332.42863395914 -0.000357158836 -1332.42865250710 -0.000018547951 -1332.42865464775 -0.000002140654 -1332.42858168808 0.000072959671 -1332.42858202974 -0.000000341659 -1332.42858191115 0.000000118585 -1332.42858216433 -0.000000253181 -1332.42858216803 -0.000000003693 -1332.42858216829 -0.000000000260 -1332.42858216843 -0.000000000139 -1332.42858216844 -0.000000000009 -1332.42858216842 0.000000000016 -1332.42858217 19 1.327853716526e+03 -5.035119717537e+03 1.428203089498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 6.33D+02 1.77D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 2.41D+02 3.84D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 1.49D+00 1.91D-01. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 1.89D-03 7.27D-03. 52 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 3.04D-07 4.83D-05. 8 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 3.13D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 4.88D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.679 10.160 134.688 14.692 3.456 70.444 428.891 52.261 277.306 48.624 14.164 114.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1026.700S 2018-02-10T08:13:35.000+01:00 -100.71243 -88.02073 -14.08066 -14.07726 -13.99819 -10.02580 -9.99774 -9.98583 -9.98529 -9.98418 -9.97224 -9.95819 -9.92843 -9.19103 -7.62256 -7.01690 -7.00315 -7.00286 -5.64619 -5.63950 -5.63284 -0.97625 -0.90033 -0.84326 -0.79812 -0.76102 -0.73530 -0.69437 -0.65977 -0.62813 -0.61832 -0.58587 -0.56034 -0.50425 -0.49741 -0.48492 -0.46331 -0.46142 -0.44431 -0.42373 -0.41021 -0.40463 -0.39374 -0.38470 -0.37765 -0.36913 -0.36390 -0.32244 -0.31480 -0.28275 -0.28035 -0.27618 -0.22593 -0.20987 -0.18073 -0.16440 -0.08368 -0.05819 -0.04506 0.02418 0.04409 0.04865 0.05529 0.06518 0.07219 0.08231 0.08880 0.10558 0.10938 0.11698 0.12723 0.14294 0.15042 0.15843 0.16573 0.17789 0.18862 0.19783 0.21427 0.21859 0.22850 0.23209 0.24522 0.25493 0.26321 0.26752 0.27875 0.28699 0.29798 0.30354 0.32076 0.33300 0.34004 0.35040 0.35317 0.37377 0.38946 0.40198 0.40463 0.42876 0.43493 0.44506 0.47041 0.49223 0.51945 0.52616 0.53806 0.56745 0.59552 0.59904 0.60323 0.61539 0.64677 0.66431 0.68627 0.69309 0.70579 0.72992 0.74722 0.76226 0.82110 0.84137 0.85063 0.87432 0.88030 0.89359 0.92848 0.93647 0.95230 0.96415 0.98861 1.00958 1.03206 1.05645 1.07546 1.11118 1.13719 1.14102 1.17809 1.25431 1.29056 1.34433 1.39513 1.46656 1.54793 5.15562 5.20515 5.21689 5.88180 5.88322 5.89904 7.43869 8.64259 22.33126 22.42399 22.45942 22.47887 22.51402 22.56223 22.58334 22.66976 31.44648 31.50049 31.54505 191.68008 217.51720 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 Cl S N N N C C C C C C C C H H H H H H H H H H -0.038797 -0.008075 -0.200028 -0.188924 0.067282 -0.405680 -0.402239 0.520556 -0.348891 -0.320424 -0.394158 -0.576948 -0.301663 0.250576 0.243004 0.278716 0.282002 0.251329 0.248218 0.244235 0.270106 0.285712 0.244092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S N N N C C C C C C C C -0.038797 -0.008075 -0.200028 -0.188924 0.067282 0.087900 0.158479 0.520556 0.150656 -0.076189 -0.394158 -0.021130 -0.057571 0.00000 2.79144662e+00 -1.16950501e+00 4.37712062e-01 2.10679115e+02 1.01600754e+01 1.34688144e+02 1.46918211e+01 3.45616750e+00 7.04443695e+01 -9.6554 -0.0027 -0.0020 -0.0010 2.8070 5.9049 31.4165 36.4910 47.2869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3761 36.4781 47.2717 80.9288 107.6664 181.4832 201.2079 210.0226 223.2181 283.8091 326.4821 434.8789 445.5369 491.6672 535.7760 619.1894 624.8733 655.5069 711.8688 721.2060 762.2165 777.4261 820.0770 839.1915 866.2282 934.5826 966.3257 983.1706 1016.1752 1038.0050 1048.5339 1101.7134 1122.6953 1155.4846 1185.0009 1194.8483 1207.6101 1212.0919 1254.4577 1259.6111 1297.9310 1300.8442 1315.6424 1353.4623 1359.2729 1393.7247 1424.4613 1456.8890 1473.5243 1481.7840 1500.2991 1524.6498 1618.5208 2990.3003 3013.1131 3031.0923 3040.3067 3062.2682 3074.1895 3089.1105 3125.0190 3147.0537 3197.5103 7.8168 7.2196 2.5252 2.2813 3.5760 6.2043 10.2987 3.7826 4.7178 4.0484 4.4497 11.1353 3.5855 4.3894 7.9131 5.5785 6.4665 6.8595 5.2397 4.5730 1.4084 1.1557 4.7027 1.2491 6.4099 1.4195 2.1926 3.0632 2.8093 4.3046 1.7940 1.6349 2.2084 3.4445 1.2049 1.8822 1.0885 4.4130 2.2328 1.1943 1.6209 1.3245 1.6010 1.7953 1.7277 1.7788 3.2199 1.0994 1.1462 1.2195 1.1125 3.3646 6.7483 1.0585 1.0603 1.0622 1.1055 1.0564 1.1050 1.1063 1.0910 1.1122 1.0953 0.0045 0.0057 0.0033 0.0088 0.0244 0.1204 0.2457 0.0983 0.1385 0.1921 0.2794 1.2408 0.4193 0.6252 1.3383 1.2601 1.4877 1.7366 1.5644 1.4014 0.4821 0.4115 1.8634 0.5183 2.8338 0.7305 1.2063 1.7446 1.7092 2.7326 1.1621 1.1692 1.6400 2.7096 0.9969 1.5832 0.9353 3.8199 2.0702 1.1164 1.6089 1.3206 1.6327 1.9377 1.8808 2.0358 3.8494 1.3749 1.4663 1.5776 1.4754 4.6082 10.4155 5.5765 5.6716 5.7500 6.0207 5.8369 6.1527 6.2201 6.2773 6.4902 6.5978 3.8737 3.7682 1.5258 1.5755 0.1773 0.1981 3.7726 5.3637 3.4555 11.3645 5.1735 6.7770 1.5591 2.5189 2.6584 25.9741 1.3341 20.6955 28.1771 2.9199 62.7708 8.4695 13.4688 1.6740 9.8713 0.7149 10.3770 13.9628 2.7575 7.2964 24.0881 0.6491 43.4733 59.6259 2.0288 7.6432 0.2688 146.5069 1.0102 16.2520 59.6153 11.3799 5.3630 157.8582 58.9603 35.7332 17.4117 4.6801 33.5222 48.6389 24.9282 555.8932 406.6533 51.7744 21.6395 6.7202 15.2385 17.1172 5.0531 11.4150 24.5658 9.8941 3.9166 17 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.14 -0.16 0.15 -0.05 -0.08 0.15 0.01 0.13 -0.24 -0.03 0.03 -0.05 -0.14 -0.02 0.10 0.04 0.10 -0.08 0.04 0.04 -0.14 -0.04 0.09 -0.14 -0.01 0.15 -0.11 -0.10 0.09 -0.12 -0.07 -0.02 0.06 0.16 -0.04 -0.04 -0.15 0.03 0.01 0.03 0.22 -0.01 0.07 0.01 0.00 0.11 0.09 -0.18 0.03 -0.04 -0.20 -0.08 0.24 -0.22 -0.08 0.22 0.06 -0.11 0.13 -0.20 0.16 -0.11 0.05 0.30 -0.07 -0.17 -0.20 0.03 0.04 -0.02 0.16 0.15 -0.06 0.07 0.22 -0.01 -0.12 -0.11 0.00 -0.03 -0.08 0.09 0.02 -0.09 -0.05 -0.10 -0.18 -0.08 -0.04 0.01 0.03 -0.08 -0.12 -0.01 -0.15 -0.04 0.10 -0.09 -0.16 0.01 0.02 0.00 0.03 0.05 0.01 0.12 -0.03 -0.16 0.05 -0.20 -0.26 -0.15 -0.03 -0.29 -0.23 -0.10 0.08 0.00 0.05 0.13 -0.04 -0.24 0.09 -0.03 -0.23 -0.15 0.13 -0.12 -0.19 0.14 0.11 -0.08 -0.01 0.08 0.09 0.18 -0.03 -0.22 0.00 0.08 0.01 -0.01 0.03 -0.03 0.01 -0.04 -0.11 -0.01 -0.01 0.04 0.01 0.00 0.09 -0.07 -0.03 0.22 -0.01 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