Gaussian 09 GINC-KIMIK2026 CBGUSER 000208202 EM64L-G09RevD.01 10-Nov-2017 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 249.09539999999987 0 1 AuxInfo=1/0/N:10,11,13,14,7,9,12,8,15,5,6,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSN2C3C3CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s8;s8;s3s4;s10;s11;s2s13s14;s7;s7;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5894.inp" -scrdir="/scratch/" chk=000208202.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 000208202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 9 15 5 12 6 12 6 7 8 9 16 17 10 11 18 19 13 20 14 21 22 15 23 15 24 1.7932 1.7257 1.7476 1.7757 1.4205 1.3066 1.3738 1.4773 1.4711 1.5278 1.115 1.1174 1.4057 1.4051 1.1069 1.1061 1.3964 1.0917 1.3967 1.0901 1.0838 1.3971 1.0901 1.3969 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 6 4 4 5 5 5 5 9 9 16 6 6 10 1 1 1 7 7 18 8 8 13 8 8 14 3 3 4 10 10 15 11 11 15 2 2 13 3 4 5 5 5 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 13 13 13 14 14 14 15 15 15 12 12 6 7 7 5 8 8 9 16 17 16 17 17 10 11 11 7 18 19 18 19 19 13 20 20 14 21 21 4 22 22 15 23 23 15 24 24 13 14 14 90.3793 112.4676 109.4348 119.9325 130.6254 114.9503 117.58 127.4696 111.2366 110.9016 110.3697 110.2121 109.3574 104.5542 119.7861 120.0595 120.1523 108.3135 107.6824 107.4641 111.9567 112.6496 108.5611 120.1032 119.7666 120.1274 120.1114 120.1253 119.7569 112.7618 121.3518 125.8864 118.7504 120.6278 120.6212 118.7458 120.6472 120.6064 118.9532 118.9203 122.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 12 12 6 6 3 3 7 7 3 3 3 6 6 6 4 4 5 5 5 5 5 16 16 16 17 17 17 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 10 10 23 23 11 11 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 12 12 6 6 12 12 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 7 4 22 5 8 3 22 4 8 4 8 9 16 17 9 16 17 10 11 10 11 1 18 19 1 18 19 1 18 19 13 20 13 20 14 21 14 21 15 23 15 23 15 24 15 24 2 14 2 14 2 13 2 13 0.607 -178.5088 -0.2312 179.8245 0.7148 -179.3801 -0.2092 179.732 -0.8626 179.2434 178.1278 -1.7661 70.2634 -52.774 -168.1614 -108.638 128.3246 12.9372 -52.6485 126.8247 127.243 -53.2837 178.8384 60.2575 -62.434 -57.7296 -176.3106 60.998 56.6749 -61.906 175.4025 -179.3761 1.2237 1.1512 -178.2491 179.4375 -1.4858 -1.0912 177.9855 -0.4137 179.8627 178.9843 -0.7392 0.2961 -179.9803 -178.7839 0.9396 179.8135 -0.3928 -0.4629 179.3308 -179.7544 0.4518 0.5219 -179.2719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 7260 NPrTT= 35319 LenC2= 6332 LenP2D= 20356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.39D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00373 0.00780 0.01474 0.01813 0.01934 0.02000 0.02054 0.02085 0.02110 0.02126 0.02133 0.02133 0.02134 0.02229 0.03094 0.04323 0.04575 0.05156 0.05453 0.05873 0.09444 0.13000 0.13835 0.15693 0.15956 0.16000 0.16011 0.16024 0.16228 0.17272 0.20467 0.22001 0.22300 0.22851 0.24012 0.24346 0.24981 0.24997 0.25791 0.26347 0.27397 0.28620 0.28886 0.30202 0.31257 0.32073 0.32933 0.32962 0.33455 0.34621 0.34804 0.34855 0.35013 0.35127 0.35597 0.37176 0.41632 0.41903 0.42767 0.45201 0.45778 0.46181 0.47706 0.52805 0.63550 RFO step: Lambda=-1.08058094D-08. 1 2 0.00041320 0.00000014 0.00000030 0.00000029 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 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 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 3.56874 3.44502 3.43407 3.44629 2.67636 2.48149 2.64492 2.85429 2.80043 2.90772 2.09334 2.08629 2.68769 2.68611 2.07805 2.07942 2.66281 2.06733 2.66760 2.06794 2.05864 2.66298 2.06663 2.65982 2.06660 1.52426 1.96744 1.92308 2.09198 2.26746 2.00552 2.05203 2.22564 1.96429 1.93912 1.89710 1.89709 1.89568 1.86764 2.07448 2.14002 2.06829 1.90761 1.84816 1.83721 1.96068 1.97112 1.93059 2.11382 2.07426 2.09506 2.11190 2.10183 2.06839 2.00396 2.09153 2.18770 2.07367 2.10719 2.10233 2.07452 2.10563 2.10294 2.08000 2.07940 2.12371 0.02374 -3.08261 -0.00992 3.13230 0.02688 -3.11786 -0.00688 3.13404 -0.03362 3.11149 3.06813 -0.06995 0.74189 -1.39012 2.84247 -2.35657 1.79460 -0.25599 -0.54934 2.56152 2.58865 -0.58368 3.10177 1.05575 -1.14266 -1.02581 -3.07183 1.01294 1.00038 -1.04565 3.03913 3.14125 0.01038 0.02912 -3.10175 -3.13959 -0.04826 -0.02863 3.06270 -0.00746 3.13590 3.12328 -0.01654 0.00655 3.13321 -3.08573 0.04094 3.13949 -0.01570 -0.00387 3.12412 -3.13904 0.01615 0.01746 -3.11054 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00006 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00007 -0.00002 0.00006 -0.00009 0.00009 0.00007 -0.00002 0.00008 -0.00012 0.00012 -0.00009 -0.00045 -0.00049 -0.00047 -0.00050 -0.00053 -0.00052 -0.00013 -0.00019 0.00008 0.00002 -0.00007 0.00000 -0.00007 -0.00004 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00006 0.00004 0.00001 -0.00004 -0.00005 -0.00010 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00005 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00002 0.00001 -0.00017 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00007 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 0.00000 -0.00005 -0.00006 0.00008 -0.00002 0.00007 -0.00001 0.00005 -0.00003 -0.00003 -0.00006 0.00004 -0.00006 0.00002 0.00000 0.00012 -0.00007 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00008 0.00002 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00010 -0.00013 0.00000 0.00021 -0.00019 -0.00006 0.00010 -0.00012 0.00019 0.00004 0.00022 0.00008 -0.00015 -0.00016 -0.00011 -0.00019 -0.00020 -0.00015 -0.00024 -0.00028 -0.00009 -0.00013 -0.00004 -0.00019 -0.00013 -0.00003 -0.00018 -0.00011 -0.00013 -0.00027 -0.00021 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00006 -0.00016 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00007 0.00004 -0.00001 -0.00003 -0.00006 0.00004 0.00001 0.00008 0.00000 0.00000 -0.00001 -0.00002 -0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00007 -0.00007 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00008 0.00001 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00014 -0.00020 -0.00002 0.00027 -0.00028 0.00003 0.00017 -0.00014 0.00026 -0.00009 0.00034 -0.00001 -0.00060 -0.00064 -0.00058 -0.00069 -0.00073 -0.00066 -0.00036 -0.00047 0.00000 -0.00011 -0.00011 -0.00020 -0.00020 -0.00006 -0.00015 -0.00015 -0.00015 -0.00023 -0.00023 0.00000 -0.00004 0.00010 0.00006 0.00001 -0.00001 -0.00009 -0.00011 -0.00006 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00006 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00004 3.56878 3.44508 3.43391 3.44630 2.67636 2.48148 2.64494 2.85427 2.80044 2.90764 2.09336 2.08630 2.68768 2.68611 2.07806 2.07942 2.66282 2.06733 2.66761 2.06794 2.05864 2.66297 2.06663 2.65981 2.06659 1.52430 1.96750 1.92312 2.09198 2.26743 2.00546 2.05207 2.22565 1.96436 1.93912 1.89710 1.89707 1.89565 1.86758 2.07449 2.13999 2.06831 1.90759 1.84822 1.83714 1.96070 1.97114 1.93056 2.11380 2.07424 2.09509 2.11190 2.10181 2.06841 2.00388 2.09154 2.18777 2.07365 2.10720 2.10234 2.07449 2.10566 2.10293 2.07999 2.07937 2.12375 0.02360 -3.08282 -0.00994 3.13257 0.02659 -3.11783 -0.00671 3.13390 -0.03335 3.11141 3.06847 -0.06996 0.74129 -1.39077 2.84189 -2.35725 1.79387 -0.25666 -0.54970 2.56105 2.58865 -0.58378 3.10166 1.05555 -1.14286 -1.02587 -3.07198 1.01280 1.00023 -1.04588 3.03890 3.14125 0.01034 0.02922 -3.10169 -3.13958 -0.04827 -0.02872 3.06259 -0.00752 3.13587 3.12327 -0.01653 0.00658 3.13322 -3.08567 0.04096 3.13952 -0.01570 -0.00386 3.12411 -3.13905 0.01616 0.01747 -3.11050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002210 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.527851e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 9 15 5 12 6 12 6 7 8 9 16 17 10 11 18 19 13 20 14 21 22 15 23 15 24 1.8885 1.823 1.8172 1.8237 1.4163 1.3131 1.3996 1.5104 1.4819 1.5387 1.1077 1.104 1.4223 1.4214 1.0997 1.1004 1.4091 1.094 1.4116 1.0943 1.0894 1.4092 1.0936 1.4075 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 3 3 6 4 4 5 5 5 5 9 9 16 6 6 10 1 1 1 7 7 18 8 8 13 8 8 14 3 3 4 10 10 15 11 11 15 2 2 13 3 4 5 5 5 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 13 13 13 14 14 14 15 15 15 12 12 6 7 7 5 8 8 9 16 17 16 17 17 10 11 11 7 18 19 18 19 19 13 20 20 14 21 21 4 22 22 15 23 23 15 24 24 13 14 14 87.3334 112.7258 110.1846 119.8617 129.9159 114.9076 117.5724 127.5197 112.5453 111.1034 108.6959 108.695 108.6142 107.0079 118.8591 122.6141 118.504 109.2978 105.8915 105.2641 112.3388 112.9367 110.6145 121.1128 118.8462 120.0382 121.0032 120.426 118.5099 114.8184 119.8359 125.3457 118.8123 120.7331 120.4546 118.8612 120.6437 120.4896 119.1754 119.1407 121.6794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 12 12 5 5 12 12 6 6 3 3 7 7 3 3 3 6 6 6 4 4 5 5 5 5 5 16 16 16 17 17 17 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 10 10 23 23 11 11 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 12 12 6 6 12 12 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 7 4 22 5 8 3 22 4 8 4 8 9 16 17 9 16 17 10 11 10 11 1 18 19 1 18 19 1 18 19 13 20 13 20 14 21 14 21 15 23 15 23 15 24 15 24 2 14 2 14 2 13 2 1.3602 -176.6206 -0.5686 179.4676 1.54 -178.6404 -0.3943 179.5673 -1.9261 178.2755 175.7907 -4.0077 42.5074 -79.6482 162.8615 -135.0215 102.8229 -14.6673 -31.4747 146.7642 148.319 -33.4421 177.7185 60.49 -65.4696 -58.7746 -176.0032 58.0373 57.3173 -59.9112 174.1292 179.9806 0.595 1.6686 -177.717 -179.8855 -2.7652 -1.6406 175.4796 -0.4276 179.6741 178.9507 -0.9475 0.375 179.5198 -176.7992 2.3456 179.8798 -0.8995 -0.2216 178.9991 -179.8537 0.9253 1.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.09539999999987 AuxInfo=1/0/N:10,11,13,14,7,9,12,8,15,5,6,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSN2C3C3CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s8;s8;s3s4;s10;s11;s2s13s14;s7;s7;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.172244 0.000000 4.983216 8.483787 0.000000 6.294960 6.750884 2.579874 0.000000 4.047094 6.888786 1.747583 2.356193 0.000000 5.091436 5.970131 2.557184 1.420490 1.373836 0.000000 2.696522 6.969503 2.795158 3.796891 1.477303 2.590907 0.000000 5.427075 4.499097 4.006358 2.473221 2.551555 1.471078 3.231164 0.000000 1.793170 7.662656 3.360153 4.623352 2.480246 3.552624 1.527787 4.173766 0.000000 6.222170 3.988742 4.941930 3.033462 3.649405 2.488872 4.346269 1.405679 4.965108 0.000000 5.448717 3.988591 4.771761 3.594838 3.185311 2.491775 3.407895 1.405062 4.566860 2.436038 0.000000 6.359434 8.014548 1.775745 1.306577 2.499680 2.267929 3.945853 3.615412 4.634090 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97376 1.01188 1.08274 0.91929 1.80302 1.78716 1.79843 0.22749 0.22853 0.22776 0.92483 0.72560 0.86764 0.96422 0.63358 0.86984 0.74381 1.22405 0.97430 1.01002 1.08697 0.92494 1.78385 1.80159 1.80358 0.22824 0.22762 0.22689 0.68985 0.90654 0.93808 0.53803 0.94733 0.95225 0.74105 1.22734 0.97777 1.00726 1.08685 0.85474 1.79932 1.79479 1.80304 0.20978 0.21057 0.20976 0.72283 0.66308 0.76293 0.47948 0.41880 0.73575 1.15980 0.83028 0.89118 0.74080 1.02004 1.00184 0.89435 0.00228 0.20275 0.26413 1.17433 0.81388 0.73930 0.63641 0.84753 0.91297 0.85847 -0.00958 0.06946 0.27379 1.17433 0.81383 0.75967 0.39720 0.93202 0.83417 0.83371 -0.21230 0.07750 0.21375 1.17422 0.81417 0.71936 0.67593 0.94824 0.84682 0.89934 0.19073 0.04596 0.12960 1.17430 0.81385 0.75598 0.42202 0.90049 0.80468 0.92334 -0.12228 0.19148 -0.26236 1.17438 0.81411 0.73126 0.77337 0.97147 0.75131 0.90266 0.29441 0.05049 0.15443 1.17437 0.81396 0.75506 0.54546 0.91906 0.76686 0.93581 0.06604 0.21504 0.17769 1.17436 0.81396 0.75291 0.54637 0.92433 0.77247 0.93006 0.09268 0.23474 0.15564 1.17444 0.81411 0.78221 0.58205 0.87672 0.89584 0.82858 0.09840 0.18767 0.24633 1.17435 0.81405 0.75221 0.51400 0.92804 0.78304 0.92107 0.05053 0.21153 0.06318 1.17435 0.81405 0.75175 0.51141 0.92141 0.78666 0.92522 0.02109 0.22553 0.09123 1.17438 0.81397 0.75543 0.60664 0.79535 0.83687 0.96367 -0.04946 0.23357 0.02146 0.50419 0.24610 0.50324 0.23251 0.50764 0.21273 0.50906 0.21924 0.51434 0.22501 0.51765 0.22399 0.50786 0.21467 0.51363 0.22834 0.51386 0.22770 -1.9875 0.7055 -0.2514 2.1240 -109.8462 -120.5829 -101.3895 -6.0472 1.8914 0.5955 0.7600 -9.9767 9.2167 -6.0472 1.8914 0.5955 -29.0325 121.0700 -9.5600 8.3691 50.8131 -17.0552 20.0535 26.3780 -14.7086 -2.8524 -5219.4658 -2231.4165 -459.6575 -291.0086 74.9814 -382.9776 232.7046 39.6358 204.4992 -1186.5580 -885.8145 -428.6684 45.7180 59.8838 -74.2853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.09539999999987 AuxInfo=1/0/N:10,11,13,14,7,9,12,8,15,5,6,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSN2C3C3CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s8;s8;s3s4;s10;s11;s2s13s14;s7;s7;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.857066 0.000000 5.021872 8.741417 0.000000 6.507255 6.873446 2.657182 0.000000 4.196419 7.088632 1.817229 2.373705 0.000000 5.349281 6.127544 2.648871 1.416270 1.399634 0.000000 2.802611 7.185447 2.883921 3.840991 1.510423 2.636920 0.000000 5.786944 4.646241 4.108358 2.478883 2.584865 1.481923 3.272417 0.000000 1.888496 8.377324 3.198804 4.775935 2.535969 3.784317 1.538697 4.557195 0.000000 6.941786 4.104994 5.075513 2.904287 3.776604 2.500703 4.567030 1.422264 5.697789 0.000000 5.513842 4.106231 4.891617 3.735625 3.171843 2.547000 3.279068 1.421427 4.690948 2.443938 0.000000 6.486135 8.152680 1.823698 1.313147 2.513927 2.273128 3.996383 3.630882 4.641398 4.188330 4.768450 0.000000 7.706081 2.795340 6.428929 4.288535 4.999815 3.805697 5.550593 2.465671 6.707299 1.409097 2.829261 5.585220 0.000000 6.442281 2.793478 6.285746 4.894921 4.559023 3.837861 4.544633 2.465812 5.872126 2.827773 1.411631 6.036890 2.459713 0.000000 7.463536 1.823027 6.921687 5.095428 5.292906 4.304606 5.517698 2.823228 6.758458 2.425970 2.427323 6.356521 1.409189 1.407514 0.000000 2.945930 7.519924 3.299304 4.416550 2.171022 3.254866 1.107748 3.819848 2.165035 5.212915 3.533424 4.510632 6.120317 4.763329 5.911946 0.000000 2.929816 6.286852 3.794083 4.142298 2.137583 2.775751 1.104015 2.890352 2.161226 4.107737 2.645803 4.594834 4.885233 3.733479 4.708374 1.778032 0.000000 2.431651 8.331268 3.436366 4.745484 2.830705 3.859297 2.205236 4.591148 1.099657 5.522027 4.930050 4.650769 6.532293 6.038624 6.733343 3.099842 2.528618 0.000000 2.423103 9.318678 2.902000 5.017963 2.878284 4.244690 2.213168 5.252365 1.100379 6.417886 5.475332 4.597078 7.529921 6.741202 7.646681 2.529157 3.100493 1.808905 0.000000 7.426390 4.969092 4.965292 2.577071 3.998885 2.686908 5.022273 2.172785 6.001394 1.093985 3.432066 3.797711 2.173860 3.921531 3.421639 5.758194 4.725354 5.705898 6.621541 0.000000 4.901539 4.952974 4.659958 4.073752 2.961654 2.791504 2.749143 2.189389 4.226419 3.442310 1.094306 4.886212 3.922197 2.159830 3.411863 2.703054 2.245859 4.694654 4.939252 4.344515 0.000000 7.432295 8.983680 2.547446 2.136879 3.580845 3.319657 5.038356 4.595587 5.563298 4.969000 5.779430 1.089385 6.343850 7.002448 7.222646 5.516210 5.673914 5.526126 5.393395 4.409111 5.928247 0.000000 8.658486 2.925104 7.241293 4.944811 5.926592 4.680884 6.550834 3.458508 7.632716 2.180959 3.922825 6.231277 1.093616 3.447598 2.178084 7.172593 5.892870 7.360308 8.451377 2.515660 5.015498 6.874894 0.000000 6.592252 2.923355 7.015084 5.853631 5.261572 4.726242 4.999589 3.458130 6.304807 3.921190 2.182280 6.933668 3.447974 1.093595 2.176929 5.035953 4.150185 6.578922 7.182166 5.014823 2.491748 7.921744 4.346565 0.000000 0.5604661 0.2076983 0.1566467 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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 35319 LenC2= 6280 LenP2D= 20073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.83D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1796.30787342698 -1796.23900578526 0.068867641717 -1796.45257816108 -0.213572375817 -1796.51298448009 -0.060406319014 -1796.58104224880 -0.068057768703 -1796.58167162746 -0.000629378664 -1796.58232732812 -0.000655700657 -1796.58239343772 -0.000066109601 -1796.58239640052 -0.000002962798 -1796.58263470217 -0.000238301650 -1796.58263459032 0.000000111848 -1796.58263480442 -0.000000214098 -1796.58263506657 -0.000000262153 -1796.58263508023 -0.000000013657 -1796.58263508267 -0.000000002444 -1796.58263508282 -0.000000000147 -1796.58263508282 -0.000000000007 -1796.58263508284 -0.000000000018 -1796.58263508 18 1.791406838649e+03 -6.646798416967e+03 1.857464961417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81959496e-01 2.77575346e-01 -9.89280143e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000646098 -0.033810140 0.013152968 0.044884727 -0.008630632 0.001566355 -0.046260182 -0.002687801 0.004243604 0.019109389 0.000913036 -0.003754258 0.006632539 0.001387167 0.004980987 0.010024931 0.020101787 -0.011614216 0.009273690 -0.007097570 0.016186832 -0.010326103 -0.000499189 0.001438504 -0.004570156 0.017635802 -0.017954275 -0.002600859 0.002986916 -0.005969674 -0.001957044 -0.002687583 0.003996301 0.000571351 0.002103454 -0.001469405 0.000697408 0.002151513 -0.007386426 0.000823453 -0.001492452 0.007520669 -0.021246215 0.003676630 -0.000088586 0.000019626 -0.001622192 -0.005485319 -0.006896416 0.001691762 -0.005558494 -0.001060337 0.001675041 0.003714146 0.002858365 0.001299011 0.001578771 -0.001258842 0.000418113 -0.001068322 -0.001774223 0.000523186 0.002879757 -0.001671157 0.002576768 -0.001198988 0.002087761 -0.000110899 -0.001688028 0.001992196 -0.000501728 0.001977098 0.046260182 0.010979482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1796.59795441706 -1796.59797170182 -0.000017284755 -1796.59797167481 0.000000027010 -1796.59797174717 -0.000000072366 -1796.59797177668 -0.000000029503 -1796.59797177896 -0.000000002280 -1796.59797177904 -0.000000000084 -1796.59797177904 0.000000000002 -1796.59797177907 -0.000000000027 -1796.59797178 9 1.790570662962e+03 -6.590333684036e+03 1.829700955001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 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 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 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0.01898 0.00121 -0.00581 -0.04798 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22404 0.97407 1.01200 1.08327 0.92617 1.80258 1.78658 1.79823 0.22775 0.22902 0.22812 0.91653 0.71266 0.86106 0.97614 0.66789 0.88782 0.74383 1.22402 0.97460 1.01038 1.08822 0.92830 1.78223 1.80223 1.80306 0.22888 0.22777 0.22737 0.66248 0.91212 0.92637 0.57138 0.97051 0.96939 0.74108 1.22729 0.97848 1.00708 1.08956 0.87342 1.79750 1.79521 1.80223 0.21033 0.21080 0.21012 0.69564 0.66343 0.74867 0.49518 0.48724 0.72809 1.15981 0.83027 0.89250 0.74127 1.01449 0.99400 0.90442 0.01160 0.21262 0.25852 1.17445 0.81390 0.73557 0.68630 0.81697 0.88811 0.84794 -0.01413 0.09896 0.25974 1.17436 0.81388 0.75965 0.40482 0.92243 0.83213 0.82955 -0.23411 0.06840 0.19458 1.17424 0.81418 0.72266 0.66170 0.92533 0.84241 0.91906 0.14139 0.05667 0.16410 1.17434 0.81387 0.75460 0.45071 0.89414 0.81989 0.89325 -0.11374 0.13724 -0.18581 1.17447 0.81409 0.73160 0.79654 0.94235 0.73071 0.90575 0.20298 0.08680 0.21603 1.17439 0.81399 0.75503 0.55831 0.91389 0.79416 0.89945 0.04515 0.20771 0.18982 1.17438 0.81399 0.75154 0.56322 0.92117 0.79402 0.89779 0.07867 0.22675 0.14860 1.17452 0.81409 0.78016 0.59774 0.86534 0.87654 0.82173 0.09428 0.19851 0.24252 1.17438 0.81407 0.75227 0.53430 0.92852 0.80084 0.88870 0.05661 0.18309 0.08736 1.17437 0.81408 0.75197 0.52821 0.91273 0.80661 0.89979 0.00486 0.21518 0.12443 1.17452 0.81398 0.75161 0.64640 0.75265 0.84879 0.92753 -0.04011 0.19408 0.03811 0.50648 0.24238 0.50715 0.22937 0.50939 0.21166 0.51048 0.21991 0.51133 0.22031 0.51708 0.22923 0.50600 0.22091 0.51132 0.23085 0.51142 0.23056 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 Cl Cl S N C C C C C C C C C C C H H H H H H H H H -0.057770 -0.053141 0.238664 -0.019507 -0.307814 0.234303 -0.421735 0.361488 -0.601322 -0.351905 -0.370108 -0.465423 -0.220118 -0.232228 -0.107553 0.251142 0.263480 0.278948 0.269613 0.268368 0.253687 0.273081 0.257830 0.258020 0.00000 -9.25423836e-01 4.22840713e-01 -1.83934816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3522 1.0748 -0.4675 2.6280 -112.0644 -119.5893 -104.0366 -6.4073 2.4777 -1.0328 -0.1676 -7.6926 7.8602 -6.4073 2.4777 -1.0328 -48.3679 124.8332 -11.5901 18.5460 53.2484 -24.0235 17.1901 30.6198 -24.9713 -10.4059 -5788.1856 -2296.0677 -533.3468 -477.6310 55.8423 -581.5741 384.1864 35.1317 333.3676 -1302.8639 -987.7651 -440.2327 77.2185 73.4936 -147.5678 0 -1796.5979718 4.777E-9 1.109E-5 -0.1246423,-5.7192328,5.8438751,-4.7636925,1.8421091,-0.7678339 C01 [X(C11H9Cl2N1S1)] -0.9254238 0.4228407 -0.1839348 @ 0.000002481 -0.000007430 0.000016742 0.000007914 0.000002730 -0.000003885 0.000034510 -0.000025256 0.000011305 -0.000021322 0.000001834 0.000021997 -0.000030759 0.000015930 0.000002780 0.000023735 -0.000030641 -0.000017572 -0.000013046 0.000012802 -0.000009323 -0.000003147 -0.000004598 -0.000003933 0.000015877 0.000013521 0.000003238 0.000000495 0.000007653 -0.000005059 0.000000441 0.000004836 0.000001922 -0.000006021 0.000011633 -0.000023413 0.000002198 -0.000002288 -0.000003260 0.000002850 -0.000001210 0.000000387 -0.000011268 0.000006249 -0.000006398 0.000004629 -0.000002322 0.000007626 0.000000292 -0.000007047 0.000002303 -0.000002335 0.000003744 0.000001706 0.000001380 -0.000008013 0.000007103 -0.000005965 -0.000002725 -0.000000875 0.000001479 0.000007559 0.000001036 -0.000005876 -0.000001301 0.000004099 -0.000002988 -0.000000412 -0.000004848 0.000004447 0.000004750 -0.000003676 249.09539999999987 AuxInfo=1/0/N:10,11,13,14,7,9,12,8,15,5,6,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSN2C3C3CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s8;s8;s3s4;s10;s11;s2s13s14;s7;s7;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000208202 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.09539999999987 0 1 AuxInfo=1/0/N:10,11,13,14,7,9,12,8,15,5,6,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSN2C3C3CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s8;s8;s3s4;s10;s11;s2s13s14;s7;s7;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6593.inp" -scrdir="/scratch/" chk=000208202-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 000208202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000084 0.000031 0.034759 0.010650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.299823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.4640288859 192 432 192 66 66 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 24 24 24 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 0 249.09539999999987 AuxInfo=1/0/N:10,11,13,14,7,9,12,8,15,5,6,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSN2C3C3CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s8;s8;s3s4;s10;s11;s2s13s14;s7;s7;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.857066 0.000000 5.021872 8.741418 0.000000 6.507256 6.873445 2.657183 0.000000 4.196419 7.088633 1.817229 2.373706 0.000000 5.349281 6.127545 2.648871 1.416270 1.399634 0.000000 2.802612 7.185447 2.883921 3.840991 1.510422 2.636920 0.000000 5.786944 4.646240 4.108359 2.478884 2.584865 1.481924 3.272417 0.000000 1.888497 8.377324 3.198804 4.775935 2.535969 3.784317 1.538698 4.557196 0.000000 6.941786 4.104994 5.075514 2.904287 3.776604 2.500703 4.567030 1.422265 5.697789 0.000000 5.513842 4.106230 4.891618 3.735625 3.171843 2.547001 3.279068 1.421427 4.690948 2.443938 0.000000 6.486136 8.152679 1.823699 1.313147 2.513927 2.273128 3.996383 3.630883 4.641398 4.188330 4.768450 0.000000 7.706081 2.795340 6.428929 4.288535 4.999815 3.805697 5.550592 2.465670 6.707299 1.409096 2.829261 5.585220 0.000000 6.442280 2.793478 6.285746 4.894921 4.559024 3.837862 4.544632 2.465811 5.872126 2.827773 1.411630 6.036889 2.459714 0.000000 7.463537 1.823027 6.921688 5.095428 5.292906 4.304607 5.517698 2.823227 6.758458 2.425970 2.427323 6.356520 1.409189 1.407514 0.000000 2.945931 7.519925 3.299304 4.416550 2.171022 3.254867 1.107749 3.819849 2.165036 5.212915 3.533424 4.510633 6.120317 4.763329 5.911946 0.000000 2.929816 6.286852 3.794083 4.142298 2.137583 2.775752 1.104015 2.890352 2.161226 4.107737 2.645802 4.594835 4.885233 3.733479 4.708374 1.778033 0.000000 2.431652 8.331268 3.436367 4.745485 2.830705 3.859297 2.205236 4.591148 1.099657 5.522027 4.930050 4.650769 6.532293 6.038624 6.733344 3.099843 2.528618 0.000000 2.423103 9.318678 2.901999 5.017963 2.878284 4.244690 2.213168 5.252365 1.100379 6.417886 5.475332 4.597079 7.529920 6.741201 7.646681 2.529157 3.100493 1.808905 0.000000 7.426390 4.969092 4.965293 2.577070 3.998886 2.686908 5.022273 2.172785 6.001394 1.093985 3.432066 3.797711 2.173860 3.921531 3.421639 5.758194 4.725354 5.705898 6.621541 0.000000 4.901540 4.952974 4.659958 4.073752 2.961654 2.791504 2.749143 2.189389 4.226419 3.442310 1.094306 4.886212 3.922197 2.159830 3.411863 2.703055 2.245860 4.694655 4.939252 4.344515 0.000000 7.432295 8.983679 2.547446 2.136879 3.580845 3.319656 5.038356 4.595587 5.563298 4.969000 5.779430 1.089384 6.343849 7.002447 7.222646 5.516210 5.673914 5.526126 5.393395 4.409111 5.928247 0.000000 8.658486 2.925104 7.241293 4.944810 5.926593 4.680884 6.550833 3.458507 7.632716 2.180958 3.922825 6.231276 1.093616 3.447599 2.178083 7.172593 5.892870 7.360307 8.451376 2.515659 5.015498 6.874893 0.000000 6.592252 2.923355 7.015085 5.853632 5.261573 4.726243 4.999589 3.458130 6.304807 3.921189 2.182280 6.933668 3.447974 1.093595 2.176929 5.035953 4.150186 6.578923 7.182166 5.014823 2.491748 7.921744 4.346565 0.000000 C11H9Cl2NS 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 0 249.09539999999987 AuxInfo=1/0/N:10,11,13,14,7,9,12,8,15,5,6,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSN2C3C3CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;s4s5;s5;s6;s1s7;s8;s8;s3s4;s10;s11;s2s13s14;s7;s7;s9;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5604660 0.2076983 0.1566467 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= 7260 NPrTT= 35319 LenC2= 6280 LenP2D= 20073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.83D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1796.34135805487 -1796.24085835273 0.100499702144 -1796.46521235254 -0.224353999816 -1796.53821591556 -0.073003563020 -1796.59595954259 -0.057743627025 -1796.59711838777 -0.001158845177 -1796.59777217679 -0.000653789021 -1796.59786620484 -0.000094028057 -1796.59787241902 -0.000006214174 -1796.59795817821 -0.000085759193 -1796.59795749325 0.000000684958 -1796.59795841234 -0.000000919087 -1796.59795856634 -0.000000153995 -1796.59795862390 -0.000000057568 -1796.59795862718 -0.000000003277 -1796.59795862741 -0.000000000229 -1796.59795862745 -0.000000000036 -1796.59795862742 0.000000000030 -1796.59795863 18 1.790570785109e+03 -6.590333839318e+03 1.829701066696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254458. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.11D-14 1.33D-09 XBig12= 5.36D+02 1.42D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.11D-14 1.33D-09 XBig12= 1.96D+02 3.35D+00. 72 vectors produced by pass 2 Test12= 1.11D-14 1.33D-09 XBig12= 8.74D-01 1.48D-01. 72 vectors produced by pass 3 Test12= 1.11D-14 1.33D-09 XBig12= 1.30D-03 4.75D-03. 63 vectors produced by pass 4 Test12= 1.11D-14 1.33D-09 XBig12= 2.83D-07 4.32D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.33D-09 XBig12= 3.12D-11 6.10D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.33D-09 XBig12= 4.82D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.600 -19.027 169.951 10.960 19.860 84.930 445.040 -28.743 328.966 36.417 62.025 151.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.300S 2017-11-10T12:00:59.000+01:00 -100.70780 -100.69545 -88.14067 -14.02867 -9.97774 -9.97578 -9.97178 -9.96783 -9.96466 -9.94221 -9.93994 -9.93013 -9.92981 -9.92841 -9.92422 -9.18682 -9.17413 -7.74225 -7.01255 -6.99992 -6.99891 -6.99848 -6.98628 -6.98603 -5.76369 -5.75945 -5.75438 -0.90889 -0.81805 -0.79208 -0.77455 -0.75734 -0.72308 -0.69940 -0.69094 -0.65657 -0.59786 -0.57249 -0.56390 -0.53879 -0.51892 -0.47832 -0.45292 -0.44754 -0.43140 -0.42310 -0.40573 -0.39791 -0.39515 -0.39179 -0.37891 -0.36353 -0.35762 -0.35251 -0.34725 -0.33064 -0.32244 -0.30215 -0.27343 -0.26937 -0.26417 -0.26057 -0.25138 -0.24862 -0.24280 -0.21414 -0.08827 -0.06307 -0.05802 -0.04258 -0.02525 -0.01843 0.00827 0.02685 0.07737 0.08289 0.09353 0.09763 0.11946 0.13090 0.13510 0.14160 0.14417 0.15640 0.16599 0.16855 0.18472 0.19620 0.20919 0.21894 0.22025 0.23967 0.25795 0.26336 0.26479 0.27280 0.28366 0.29292 0.29852 0.30148 0.31672 0.32101 0.33374 0.33828 0.34696 0.35693 0.36319 0.37547 0.37910 0.38948 0.39109 0.40724 0.41489 0.41697 0.42813 0.43467 0.44621 0.47383 0.48233 0.49361 0.50105 0.51517 0.53460 0.54474 0.56053 0.56839 0.59430 0.60549 0.60801 0.62920 0.63339 0.66181 0.66622 0.68183 0.68933 0.70191 0.71241 0.73962 0.75162 0.76546 0.78926 0.81040 0.83593 0.86815 0.87629 0.90444 0.92992 0.93907 0.96380 0.97381 0.97904 1.03265 1.07187 1.08408 1.09629 1.11261 1.12865 1.17756 1.18875 1.21753 1.24007 1.31316 1.35687 1.41573 1.45287 5.07358 5.10532 5.20545 5.87035 5.89635 5.90092 5.90193 5.90517 5.91729 7.38979 8.68328 8.80225 22.27439 22.43963 22.45135 22.51355 22.55346 22.56331 22.61258 22.65040 22.68306 22.71514 22.76313 31.49981 191.64430 217.56153 217.70396 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 Cl Cl S N C C C C C C C C C C C H H H H H H H H H -0.057773 -0.053168 0.238599 -0.019490 -0.307773 0.234300 -0.421711 0.361384 -0.601318 -0.351937 -0.369938 -0.465407 -0.220178 -0.232247 -0.107500 0.251133 0.263455 0.278938 0.269607 0.268411 0.253653 0.273093 0.257852 0.258017 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 Cl Cl S N C C C C C C C C C C C -0.057773 -0.053168 0.238599 -0.019490 -0.307773 0.234300 0.092876 0.361384 -0.052773 -0.083526 -0.116285 -0.192314 0.037674 0.025770 -0.107500 0.00000 7.94755462e-01 -6.60663797e-01 3.09125395e-02 2.38599730e+02 -1.90270643e+01 1.69951166e+02 1.09597246e+01 1.98602870e+01 8.49300210e+01 -7.8934 -3.0628 -0.0036 -0.0032 -0.0032 0.0591 23.1552 44.9169 62.9621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1211 44.9146 62.9509 81.8274 91.1380 105.2068 164.1416 205.6958 229.6096 255.4183 279.9905 306.4334 372.4221 412.9684 425.8172 453.9500 502.9190 513.7411 574.5883 622.7760 647.0041 663.1329 677.6663 706.8937 723.4365 746.5566 772.8760 785.4180 829.4615 838.8291 850.9773 953.8217 970.1521 991.5694 1001.2458 1041.1696 1069.1903 1081.0183 1103.1155 1125.7178 1151.2708 1187.9496 1231.7451 1252.7142 1277.5148 1291.2500 1310.5198 1329.8550 1365.8136 1397.3299 1452.3455 1456.7391 1463.8911 1472.1901 1528.2104 1577.1944 1602.7665 2990.5602 3057.3827 3064.4916 3144.8044 3151.9253 3158.0580 3173.9354 3178.4250 3225.3394 4.6584 9.5070 3.6878 4.6220 4.3794 8.9311 8.3830 5.1907 10.1876 8.8089 5.0979 5.0150 5.5957 2.9692 5.1649 9.3593 5.4936 3.5222 8.8530 7.1520 7.1573 6.4516 6.3976 5.8130 3.3242 5.1754 1.3119 1.3293 1.2779 1.6276 3.8312 1.3369 1.3690 2.1679 2.5803 4.6738 3.9069 2.1121 1.9200 1.8322 1.4769 1.1233 1.2821 1.1874 1.1922 1.3868 2.5047 1.5204 6.2163 3.4735 1.1029 4.3472 1.1486 3.2074 7.6405 7.7229 6.3063 1.0635 1.0618 1.0917 1.1117 1.0884 1.0885 1.0964 1.0977 1.0963 0.0015 0.0113 0.0086 0.0182 0.0214 0.0582 0.1331 0.1294 0.3164 0.3386 0.2355 0.2775 0.4573 0.2984 0.5518 1.1363 0.8187 0.5477 1.7221 1.6343 1.7653 1.6715 1.7310 1.7114 1.0250 1.6995 0.4617 0.4831 0.5180 0.6747 1.6346 0.7166 0.7592 1.2558 1.5240 2.9851 2.6314 1.4542 1.3765 1.3680 1.1533 0.9340 1.1461 1.0978 1.1464 1.3623 2.5345 1.5843 6.8323 3.9959 1.3707 5.4353 1.4502 4.0958 10.5133 11.3187 9.5448 5.6038 5.8478 6.0404 6.4777 6.3705 6.3964 6.5076 6.5337 6.7197 0.0564 0.2779 1.8809 1.1209 0.4582 0.9631 0.8944 0.9659 2.5879 0.2181 4.0821 2.8783 9.6275 0.1088 2.2926 29.5632 0.8541 19.0189 19.5794 0.4321 5.9082 4.5318 3.2389 38.3548 2.0317 34.8365 52.5388 5.2282 12.4502 49.4370 39.0035 0.4798 1.3749 29.8558 16.4266 2.7628 29.0663 18.8625 10.3592 2.4943 11.7598 1.2460 6.4360 10.4483 0.6432 4.2108 3.8727 22.9613 2.7089 7.9341 1.2361 19.8313 14.8995 110.5434 9.6791 2.0435 13.2267 5.9549 12.0350 4.1414 10.2437 6.7128 1.4440 6.2127 0.4064 0.1424 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.15 -0.01 0.08 -0.07 -0.07 0.02 -0.02 0.03 -0.07 -0.02 0.02 0.03 -0.02 0.04 -0.08 -0.02 0.03 -0.03 -0.02 0.04 -0.11 -0.03 0.02 -0.02 0.14 -0.01 0.09 -0.07 -0.10 0.12 0.00 0.12 -0.15 -0.02 0.02 0.02 -0.08 -0.13 0.13 -0.01 0.09 -0.14 -0.05 -0.03 0.00 -0.20 0.08 -0.08 0.05 0.04 -0.29 0.34 -0.03 0.07 0.08 -0.01 0.28 -0.09 -0.17 0.22 0.03 0.23 -0.25 -0.03 0.02 0.05 -0.11 -0.23 0.24 0.02 0.17 -0.24 0.24 -0.06 -0.06 -0.13 -0.19 0.14 -0.04 0.01 0.18 -0.03 0.10 -0.09 0.00 0.06 0.05 -0.01 0.10 -0.08 0.07 0.05 0.05 0.00 0.11 -0.12 -0.01 -0.03 -0.10 0.04 0.17 -0.23 -0.06 0.01 -0.01 -0.05 0.06 0.03 0.02 0.10 -0.17 -0.10 -0.06 0.05 -0.06 -0.03 -0.01 0.22 0.02 0.02 0.06 0.10 0.16 -0.18 0.04 -0.09 -0.01 -0.15 -0.26 0.09 0.25 -0.33 -0.09 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