Gaussian 09 GINC-KIMIK2022 CBGUSER 000078359 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.0038 0 1 AuxInfo=1/0/N:8,9,1,2,3,4,7,5,6/E:(1,2)(3,4,5,6)(8,9)/rA:15ClClClClSiSiOCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22728.inp" -scrdir="/scratch/" chk=000078359.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 28 28 16 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 8 8 8 9 9 9 5 5 6 6 7 8 7 9 10 11 12 13 14 15 2.0455 2.0459 2.0452 2.0461 1.6559 1.8368 1.6557 1.8366 1.0946 1.0945 1.0946 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 7 3 3 3 4 4 7 5 5 5 5 10 10 11 6 6 6 13 13 14 5 5 5 5 5 5 6 6 6 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 2 7 8 7 8 8 4 7 9 7 9 9 6 10 11 12 11 12 12 13 14 15 14 15 15 105.5907 106.7778 110.32 107.5511 110.5386 115.5257 105.5398 106.7691 110.3627 107.5498 110.524 115.5507 143.3025 111.3528 111.4545 111.5738 107.3884 107.4566 107.3877 111.5762 111.3543 111.4578 107.4488 107.3846 107.3916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 8 1 1 1 2 2 2 7 7 7 3 4 9 3 3 3 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 10 11 12 10 11 12 10 11 12 5 5 5 13 14 15 13 14 15 13 14 15 176.9091 63.9686 -60.0043 62.9637 -177.142 -57.0983 179.3735 -60.7322 59.3116 -58.2308 61.6635 -178.2927 176.8522 63.9747 -59.9956 -57.0745 62.9803 -177.1181 59.29 179.3447 -60.7536 -178.309 -58.2543 61.6473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 4095 NPrTT= 17592 LenC2= 3470 LenP2D= 9703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.11D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.01148 0.01605 0.02425 0.03025 0.06354 0.06439 0.06487 0.06546 0.07638 0.08296 0.08777 0.09069 0.14134 0.15479 0.15998 0.16000 0.16003 0.16394 0.17356 0.18066 0.18836 0.19629 0.22042 0.22513 0.23334 0.23428 0.24094 0.25010 0.29816 0.29876 0.34277 0.34283 0.34295 0.34342 0.35255 0.37056 0.39607 0.41779 RFO step: Lambda=-1.76211211D-05. 1 0.00050341 0.00400815 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4.13381 4.12258 4.13352 4.12310 3.16221 3.54085 3.16219 3.54077 2.08444 2.08623 2.08309 2.08307 2.08445 2.08626 1.88405 1.87286 1.94274 1.86704 1.92716 1.96623 1.88391 1.87292 1.94290 1.86746 1.92706 1.96584 3.14159 1.92065 1.91356 1.93458 1.89947 1.89873 1.89631 1.93447 1.92054 1.91376 1.89847 1.89673 1.89932 2.61825 0.60011 -1.52066 1.03226 3.12092 -1.06882 3.12453 -1.07000 1.02345 -1.07240 1.01626 3.10971 2.59394 0.57572 -1.54498 -1.06833 1.03228 3.12082 1.02380 3.12442 -1.07023 3.11027 -1.07230 1.01624 -0.00103 0.00090 -0.00101 0.00085 0.00038 -0.00022 0.00038 -0.00022 0.00024 -0.00028 0.00001 0.00001 0.00024 -0.00029 0.00005 -0.00009 -0.00059 -0.00017 0.00040 0.00038 0.00005 -0.00011 -0.00062 -0.00022 0.00043 0.00046 0.00007 0.00010 -0.00007 0.00000 -0.00003 -0.00008 0.00007 0.00001 0.00007 -0.00006 -0.00006 0.00005 -0.00002 0.00013 0.00020 -0.00043 -0.00004 -0.00006 -0.00001 -0.00009 -0.00011 -0.00007 0.00022 0.00021 0.00025 0.00012 0.00023 -0.00044 -0.00002 -0.00004 -0.00005 -0.00008 -0.00010 -0.00011 0.00025 0.00022 0.00021 -0.00539 0.00662 -0.00492 0.00587 0.00090 0.00124 0.00092 0.00125 0.00126 0.00033 0.00019 0.00019 0.00118 0.00036 -0.00002 -0.00047 -0.00435 0.00046 0.00448 -0.00005 0.00005 -0.00025 -0.00455 0.00013 0.00451 0.00014 0.01587 -0.00223 0.00088 0.00166 0.00040 -0.00138 0.00068 0.00168 -0.00200 0.00061 -0.00110 0.00030 0.00051 -0.00098 -0.00095 -0.00681 -0.00559 -0.00594 -0.00348 -0.00552 -0.00586 -0.00340 -0.00186 -0.00220 0.00026 0.00316 0.00316 -0.00263 -0.00344 -0.00504 -0.00527 -0.00337 -0.00497 -0.00520 0.00001 -0.00159 -0.00182 -0.00018 -0.00090 -0.00029 -0.00070 0.00089 -0.00181 0.00090 -0.00180 -0.00041 -0.00092 -0.00026 -0.00023 -0.00042 -0.00092 0.00056 -0.00172 -0.00141 0.00064 -0.00016 0.00209 0.00032 -0.00220 -0.00139 0.00062 0.00013 0.00247 0.00188 0.00080 0.00074 -0.00155 -0.00063 0.00036 0.00027 -0.00150 0.00048 0.00104 0.00028 0.00033 -0.00063 -0.00328 -0.00341 -0.00492 0.00233 0.00251 0.00235 0.00201 0.00219 0.00203 0.00410 0.00428 0.00412 -0.00755 -0.00714 -0.00924 0.00228 0.00198 0.00215 0.00186 0.00156 0.00173 0.00438 0.00408 0.00425 -0.00137 0.00150 -0.00130 0.00138 0.00000 -0.00002 0.00000 -0.00001 0.00011 0.00008 -0.00002 -0.00002 0.00008 0.00008 0.00003 -0.00023 -0.00007 0.00024 0.00002 0.00001 0.00001 -0.00020 -0.00009 0.00020 0.00007 0.00001 0.00000 -0.00008 0.00009 0.00010 -0.00005 -0.00025 0.00019 0.00011 -0.00008 0.00007 -0.00020 0.00012 -0.00002 -0.00080 -0.00084 -0.00103 -0.00063 -0.00070 -0.00034 -0.00062 -0.00069 -0.00033 -0.00030 -0.00036 -0.00001 0.00128 0.00127 0.00104 -0.00035 -0.00058 -0.00061 -0.00035 -0.00058 -0.00061 -0.00004 -0.00026 -0.00030 4.13244 4.12408 4.13223 4.12448 3.16221 3.54083 3.16219 3.54076 2.08455 2.08631 2.08307 2.08305 2.08453 2.08635 1.88408 1.87263 1.94267 1.86727 1.92718 1.96624 1.88392 1.87272 1.94281 1.86767 1.92713 1.96585 3.14159 1.92056 1.91365 1.93468 1.89942 1.89848 1.89650 1.93458 1.92046 1.91383 1.89827 1.89684 1.89930 2.61745 0.59927 -1.52170 1.03162 3.12022 -1.06916 3.12390 -1.07068 1.02312 -1.07271 1.01589 3.10970 2.59522 0.57699 -1.54394 -1.06869 1.03170 3.12020 1.02345 3.12384 -1.07084 3.11023 -1.07257 1.01594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001033 0.000327 0.001429 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.091098e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 6 8 8 8 9 9 9 5 5 6 6 7 8 7 9 10 11 12 13 14 15 2.1875 2.1816 2.1874 2.1819 1.6734 1.8737 1.6734 1.8737 1.103 1.104 1.1023 1.1023 1.103 1.104 -DE/DX = -0.001|-DE/DX = 0.0009|-DE/DX = -0.001|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003 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 1 1 1 2 2 7 3 3 3 4 4 7 5 5 5 5 10 10 11 6 6 6 13 13 14 5 5 5 5 5 5 6 6 6 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 2 7 8 7 8 8 4 7 9 7 9 9 6 10 11 12 11 12 12 13 14 15 14 15 15 107.9479 107.3069 111.3106 106.9734 110.4181 112.6567 107.94 107.3103 111.3199 106.9976 110.4124 112.6344 180.0 110.0449 109.6389 110.843 108.8318 108.7891 108.6505 110.8369 110.0389 109.6505 108.7742 108.6744 108.8232 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 2 8 1 1 1 2 2 2 7 7 7 3 4 9 3 3 3 4 4 4 7 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 9 9 9 9 9 9 9 9 6 6 6 10 11 12 10 11 12 10 11 12 5 5 5 13 14 15 13 14 15 13 14 150.0145 34.3836 -87.1276 59.1439 178.8153 -61.2387 179.0221 -61.3064 58.6395 -61.4442 58.2272 178.1732 148.6216 32.9862 -88.5207 -61.2111 59.1451 178.8096 58.6596 179.0158 -61.3197 178.2054 -61.4384 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0038 AuxInfo=1/0/N:8,9,1,2,3,4,7,5,6/E:(1,2)(3,4,5,6)(8,9)/rA:15ClClClClSiSiOCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.258705 0.000000 5.499071 5.666521 0.000000 5.666382 5.152174 3.257511 0.000000 2.045510 2.045871 4.631819 4.006737 0.000000 4.632232 4.006631 2.045197 2.046064 3.143290 0.000000 2.980217 2.995144 2.979651 2.995146 1.655922 1.655740 0.000000 3.188613 3.193128 5.675752 3.962671 1.836769 4.041909 2.955858 0.000000 5.677118 3.963274 3.189046 3.192880 4.042296 1.836608 2.955974 5.025195 0.000000 3.408521 4.163748 5.619255 3.880456 2.456854 4.246746 3.219339 1.094645 5.532737 0.000000 4.160293 3.395760 5.736884 3.508347 2.458136 3.915519 3.245318 1.094547 4.678385 1.764200 0.000000 3.360734 3.385267 6.706016 5.029229 2.459788 5.064982 3.876757 1.094642 5.905681 1.765048 1.764190 0.000000 6.707293 5.029903 3.361275 3.384780 5.065332 2.459721 3.876847 5.905479 1.094708 6.333558 5.454061 6.824615 0.000000 5.621422 3.881555 3.409331 4.163567 4.247540 2.456702 3.219750 5.533217 1.094609 6.102964 5.338112 6.334328 1.764985 0.000000 5.738255 3.508980 4.160501 3.395624 3.915942 2.457994 3.245457 4.678584 1.094492 5.337903 4.183595 5.454479 1.764164 1.764163 0.000000 0.9040814 0.3789496 0.3645785 -65.57375 -18.80225 -9.91427 -9.91425 -9.20182 -9.20171 -9.19438 -9.19437 -7.02422 -7.02411 -7.01710 -7.01710 -7.01497 -7.01486 -7.01454 -7.01443 -7.00724 -7.00723 -7.00708 -7.00708 -5.19580 -5.19576 -3.60817 -3.60815 -3.60705 -3.60703 -3.60273 -3.60271 -0.96086 -0.81289 -0.80336 -0.77527 -0.77522 -0.67945 -0.67655 -0.56277 -0.47180 -0.43952 -0.42621 -0.41674 -0.40331 -0.40330 -0.38793 -0.38599 -0.37426 -0.37020 -0.32981 -0.32808 -0.32357 -0.30864 -0.30315 -0.30277 -0.29646 -0.29544 -0.29069 -0.28899 -0.03961 -0.00874 0.00079 0.00274 0.01012 0.04487 0.05553 0.07399 0.11942 0.13550 0.13660 0.14349 0.14741 0.15461 0.21648 0.22702 0.23224 0.24053 0.24630 0.25033 0.26043 0.29249 0.33155 0.35186 0.38313 0.44122 0.44524 0.51048 0.56873 0.59330 0.59802 0.60581 0.64558 0.65075 0.66823 0.67946 0.71393 0.71734 0.73261 0.73592 0.75605 0.79677 0.81722 0.82541 0.84642 0.86028 0.86426 0.90859 1.00760 1.03873 1.06093 1.06483 1.08948 1.09955 1.15948 1.44241 4.68238 4.70728 4.72926 4.77332 4.87275 4.92577 5.31164 5.43753 5.85925 5.86277 5.86742 5.87109 5.88972 5.89330 5.89926 5.90399 5.92478 5.93172 5.95313 5.95621 8.62082 8.68759 8.72090 8.75498 22.55099 22.56270 41.43039 142.64460 142.79430 217.48835 217.56061 217.61153 217.65231 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 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0.22748 0.88461 0.78926 0.86352 0.94518 0.80752 0.90493 0.74382 1.22405 0.97394 1.01194 1.07250 0.96116 1.79628 1.80073 1.79230 0.22746 0.22738 0.22771 0.84436 0.89796 0.79447 0.88363 0.95868 0.80571 0.74382 1.22405 0.97391 1.01198 1.06977 0.96418 1.79968 1.79217 1.79763 0.22746 0.22770 0.22749 0.88457 0.79283 0.85996 0.94522 0.81305 0.89950 0.74957 1.22054 0.89554 1.08494 0.88168 0.19652 1.97293 1.97727 1.97520 0.01132 0.00718 0.00801 0.39818 0.48989 0.46797 0.19275 0.17939 0.16915 0.74957 1.22054 0.89554 1.08494 0.88166 0.19647 1.97293 1.97746 1.97501 0.01132 0.00711 0.00807 0.39823 0.49175 0.46618 0.19276 0.18195 0.16669 1.13206 0.85996 0.89571 0.96033 1.06875 1.24837 1.21214 0.35385 0.57932 0.55497 1.17407 0.81444 0.70856 0.81736 0.93948 0.92924 0.93445 0.24288 0.22486 0.24047 1.17407 0.81444 0.70856 0.81736 0.93948 0.92876 0.93502 0.24286 0.22377 0.24152 0.50078 0.21684 0.50209 0.22790 0.50074 0.21595 0.50071 0.21597 0.50079 0.21685 0.50210 0.22784 -0.0001 0.0520 3.2170 3.2174 -100.6294 -96.2816 -100.9135 10.2897 -0.1531 -0.0681 -1.3545 2.9932 -1.6386 10.2897 -0.1531 -0.0681 0.0259 0.1374 28.3391 0.2999 0.4213 26.8767 -0.2921 0.3423 2.7758 10.0282 -2628.2267 -756.2008 -818.9394 140.7367 -2.0700 119.0067 -0.7251 -1.7036 -0.4120 -566.4933 -597.9190 -265.9816 -0.4994 -0.6009 39.0226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0038 AuxInfo=1/0/N:8,9,1,2,3,4,7,5,6/E:(1,2)(3,4,5,6)(8,9)/rA:15ClClClClSiSiOCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.533503 0.000000 5.113655 6.236610 0.000000 6.237390 5.168597 3.533428 0.000000 2.187518 2.181575 4.510163 4.497814 0.000000 4.510179 4.496963 2.187366 2.181851 3.346730 0.000000 3.124637 3.113014 3.124562 3.113715 1.673372 1.673358 0.000000 3.357878 3.335010 5.116300 5.026550 1.873736 4.420711 2.954094 0.000000 5.115673 5.024987 3.357902 3.335100 4.420174 1.873697 2.953668 5.906303 0.000000 3.513377 4.309037 4.680118 5.213118 2.478789 4.482344 3.212131 1.103038 6.089675 0.000000 4.325689 3.500713 5.294378 4.543779 2.473888 4.441486 3.181719 1.103983 6.018491 1.794887 0.000000 3.544509 3.494567 6.152732 6.058148 2.489142 5.440502 3.885530 1.102325 6.811814 1.793060 1.792274 0.000000 6.151947 6.056747 3.544249 3.494668 5.440031 2.489016 3.885148 6.811988 1.102314 6.923224 6.844711 7.768262 0.000000 4.679089 5.211365 3.513386 4.309133 4.481504 2.478677 3.211492 6.089294 1.103045 6.208963 6.391172 6.922709 1.792890 0.000000 5.293750 4.542120 4.325774 3.501046 4.440954 2.474025 3.181392 6.018434 1.104003 6.391478 6.060200 6.844369 1.792549 1.794813 0.000000 0.7766209 0.3719791 0.3183562 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= 144 144 144 144 144 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 17592 LenC2= 3415 LenP2D= 9536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.46D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2573.30245232563 -2573.34618651052 -0.043734184891 -2573.55037581802 -0.204189307500 -2573.57682926750 -0.026453449484 -2573.62195684096 -0.045127573459 -2573.62248758715 -0.000530746184 -2573.62261466935 -0.000127082205 -2573.62261699421 -0.000002324860 -2573.62284798091 -0.000230986704 -2573.62284840801 -0.000000427100 -2573.62284829836 0.000000109651 -2573.62284845860 -0.000000160234 -2573.62284846025 -0.000000001653 -2573.62284846038 -0.000000000133 -2573.62284846041 -0.000000000025 -2573.62284846 15 2.566780746749e+03 -8.285516136486e+03 2.058425243728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61680854e-05 2.04406454e-02 1.26567085e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 17 14 14 8 6 6 1 1 1 1 1 1 -0.025361188 -0.002774542 -0.039460540 -0.007694371 0.044108594 0.029090922 0.025439110 0.001625908 -0.039640529 0.007651018 -0.043177436 0.030369984 0.004641649 -0.027727514 0.001832716 -0.004582781 0.027585117 0.001144416 -0.000087672 0.000012014 -0.001248612 0.001021722 -0.009119102 0.007117434 -0.000949085 0.009373104 0.006840987 0.001610349 -0.004623297 -0.003746745 0.003831400 -0.000174051 0.005421786 -0.005818978 0.001698221 0.000356199 0.005775343 -0.001698132 0.000397040 -0.001613218 0.004550828 -0.003890964 -0.003863300 0.000340289 0.005415906 0.044108594 0.016473924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2573.65457613879 -2573.65458803374 -0.000011894947 -2573.65458770739 0.000000326349 -2573.65458890913 -0.000001201745 -2573.65458891606 -0.000000006930 -2573.65458891863 -0.000000002566 -2573.65458891878 -0.000000000152 -2573.65458891880 -0.000000000016 -2573.65458892 8 2.565685212144e+03 -8.179061422214e+03 2.006039841171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712951 -100.712933 -100.712845 -100.712826 -65.588671 -65.588663 -18.808427 -9.924534 -9.924515 -9.192302 -9.192290 -9.192268 -9.192260 -7.015662 -7.015642 -7.015624 -7.015601 -7.005421 -7.005397 -7.005395 -7.005376 -7.005299 -7.005288 -7.005276 -7.005268 -5.203285 -5.203234 -3.615710 -3.615687 -3.614914 -3.614899 -3.611147 -3.611136 -0.947049 -0.780801 -0.773816 -0.757039 -0.756640 -0.679421 -0.675218 -0.571474 -0.463221 -0.431950 -0.419503 -0.409902 -0.403103 -0.401419 -0.384939 -0.381770 -0.363134 -0.362067 -0.324737 -0.314805 -0.308538 -0.298463 -0.296004 -0.293713 -0.292994 -0.289804 -0.286548 -0.283646 -0.091781 -0.064599 -0.030020 -0.013702 0.005041 0.036304 0.041684 0.055757 0.103690 0.127878 0.129154 0.135842 0.138272 0.138405 0.217820 0.221544 0.233518 0.237439 0.245995 0.247893 0.270298 0.274751 0.309526 0.340914 0.393733 0.399148 0.460387 0.521826 0.562973 0.595717 0.605624 0.611511 0.621589 0.646852 0.646945 0.702828 0.704795 0.709989 0.713687 0.725790 0.758184 0.776582 0.804029 0.809406 0.820399 0.836039 0.854047 0.917607 1.024929 1.027117 1.050461 1.057172 1.063404 1.082417 1.161987 1.436607 4.646987 4.717900 4.728049 4.749541 4.843211 4.950562 5.274320 5.520485 5.853370 5.861193 5.861709 5.867425 5.887485 5.889588 5.894201 5.897255 5.908116 5.910543 5.926425 5.927618 8.593993 8.598357 8.680465 8.691644 22.538380 22.539674 41.413507 142.575753 142.786785 217.457246 217.463988 217.556975 217.574411 137.016942 137.016942 137.016916 137.016917 92.156572 92.156734 29.118538 15.954734 15.954734 21.397205 21.397318 21.397185 21.397300 20.480814 20.480816 20.480680 20.480685 20.495764 20.495784 20.495917 20.495932 20.495861 20.496001 20.495887 20.496023 13.066812 13.067180 12.104433 12.106008 12.101970 12.103309 12.106545 12.106995 2.790481 2.834427 2.970850 3.180675 3.190680 1.501056 1.428322 2.272678 2.155161 1.867670 1.442211 1.156027 1.461286 0.997099 1.509353 1.584965 1.690810 2.108888 2.347694 2.114412 2.179949 2.285007 2.230384 2.244438 2.347118 2.397482 2.428537 2.473492 3.156145 2.939933 2.197318 1.996822 2.277281 1.415199 1.394514 1.879684 1.352497 0.982876 1.036302 1.407715 1.080500 1.013048 1.371147 1.581773 1.438166 1.481399 1.630216 1.517045 1.584559 1.722074 2.103484 2.254255 2.161258 2.302649 2.451262 3.518746 3.306084 3.288938 3.301272 3.257000 3.088259 3.293044 3.328137 3.156957 3.353867 3.284249 3.239345 3.194444 3.616581 3.610932 3.114864 3.089297 3.107532 3.113491 3.422960 3.336479 2.680757 2.746626 2.649375 2.687282 2.754552 2.733795 3.158357 4.915454 9.673686 9.743736 10.098713 9.915882 10.013287 11.043248 21.451108 20.223606 16.522107 16.506587 16.520485 16.506036 16.512662 16.515038 16.501765 16.488255 16.598189 16.752328 16.479969 16.491025 34.721786 34.736587 34.764084 34.784148 57.395699 57.395444 105.852636 369.584809 369.816051 561.654450 561.661815 561.763837 561.783241 2.565685212144D+03 PT730.900S 2017-06-13T11:23:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Si Si O C C H H H H H H -0.244161 -0.254906 -0.244079 -0.254966 1.121964 1.121802 -0.865449 -1.025811 -1.025832 0.282380 0.270010 0.283310 0.283327 0.282354 0.270058 0.00000 -65.58866 -18.80843 -9.92453 -9.92451 -9.19230 -9.19229 -9.19227 -9.19226 -7.01566 -7.01564 -7.01562 -7.01560 -7.00542 -7.00540 -7.00540 -7.00538 -7.00530 -7.00529 -7.00528 -7.00527 -5.20329 -5.20323 -3.61571 -3.61569 -3.61491 -3.61490 -3.61115 -3.61114 -0.94705 -0.78080 -0.77382 -0.75704 -0.75664 -0.67942 -0.67522 -0.57147 -0.46322 -0.43195 -0.41950 -0.40990 -0.40310 -0.40142 -0.38494 -0.38177 -0.36313 -0.36207 -0.32474 -0.31481 -0.30854 -0.29846 -0.29600 -0.29371 -0.29299 -0.28980 -0.28655 -0.28365 -0.09178 -0.06460 -0.03002 -0.01370 0.00504 0.03630 0.04168 0.05576 0.10369 0.12788 0.12915 0.13584 0.13827 0.13840 0.21782 0.22154 0.23352 0.23744 0.24600 0.24789 0.27030 0.27475 0.30953 0.34091 0.39373 0.39915 0.46039 0.52183 0.56297 0.59572 0.60562 0.61151 0.62159 0.64685 0.64695 0.70283 0.70480 0.70999 0.71369 0.72579 0.75818 0.77658 0.80403 0.80941 0.82040 0.83604 0.85405 0.91761 1.02493 1.02712 1.05046 1.05717 1.06340 1.08242 1.16199 1.43661 4.64699 4.71790 4.72805 4.74954 4.84321 4.95056 5.27432 5.52049 5.85337 5.86119 5.86171 5.86743 5.88748 5.88959 5.89420 5.89726 5.90812 5.91054 5.92643 5.92762 8.59399 8.59836 8.68047 8.69164 22.53838 22.53967 41.41351 142.57575 142.78679 217.45725 217.46399 217.55697 217.57441 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 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-0.24916 -0.29531 0.34833 -0.05816 -0.77504 0.94820 -1.16390 -0.41602 -0.52033 1.36383 0.07107 -0.43007 0.17975 -0.30445 -0.03559 -0.16721 -0.15427 -0.22738 0.10674 -0.02635 0.50978 -0.40416 -0.66199 -0.02150 0.08067 -0.14687 -0.13815 -0.07480 -0.24499 -0.21476 -0.21665 -0.05528 -0.03852 0.10058 -0.10902 0.07732 0.20053 0.23396 -0.31340 -0.40925 -0.83300 0.81727 -0.46662 -0.37065 -1.03036 -0.84072 -1.31586 1.33081 -0.19968 -0.01528 0.72898 0.21209 -0.01407 0.04844 -0.03046 0.05756 -0.16609 0.15906 -0.19772 -0.10243 -0.06060 0.01120 -0.06936 0.00318 -0.02224 0.01050 0.04538 0.02445 -0.00043 -0.01962 -0.03755 -0.04063 0.01588 -0.02667 -0.00084 -0.01971 0.10273 -0.09709 0.00382 -0.03176 -0.02759 0.00213 -0.00410 0.00008 -0.00346 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22402 0.97422 1.01234 1.07477 0.96256 1.79916 1.79804 1.79033 0.22799 0.22807 0.22860 0.87222 0.85775 0.75944 0.95723 0.94480 0.82160 0.74384 1.22402 0.97419 1.01234 1.07436 0.96272 1.79919 1.79720 1.79123 0.22798 0.22809 0.22852 0.87269 0.84739 0.77117 0.95777 0.93173 0.83343 0.74384 1.22402 0.97422 1.01233 1.07477 0.96256 1.79916 1.79773 1.79065 0.22799 0.22809 0.22858 0.87223 0.85375 0.76347 0.95721 0.94033 0.82603 0.74384 1.22402 0.97419 1.01234 1.07436 0.96270 1.79919 1.79754 1.79090 0.22799 0.22807 0.22854 0.87260 0.85163 0.76693 0.95773 0.93659 0.82875 0.74961 1.22049 0.89666 1.08516 0.87069 0.26760 1.97076 1.97697 1.97034 0.01352 0.00823 0.01059 0.35295 0.47234 0.40138 0.17976 0.20611 0.15106 0.74961 1.22049 0.89666 1.08516 0.87069 0.26760 1.97076 1.97698 1.97033 0.01352 0.00822 0.01059 0.35294 0.47248 0.40123 0.17975 0.20620 0.15097 1.13202 0.86011 0.88697 0.95337 1.05090 1.24545 1.23222 0.40151 0.59101 0.58604 1.17413 0.81446 0.70985 0.82730 0.93787 0.89513 0.93917 0.24021 0.21723 0.24848 1.17413 0.81446 0.70985 0.82729 0.93789 0.89499 0.93930 0.24021 0.21715 0.24858 0.49800 0.22468 0.49750 0.22494 0.49810 0.22406 0.49811 0.22408 0.49800 0.22468 0.49749 0.22493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Si Si O C C H H H H H H -0.276973 -0.277879 -0.276950 -0.277919 1.195777 1.195810 -0.939606 -1.003827 -1.003851 0.277317 0.277564 0.277831 0.277810 0.277315 0.277582 0.00000 -7.03480099e-04 7.70436405e-04 6.81906734e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0018 0.0020 0.1733 0.1733 -99.2101 -93.4174 -105.8201 15.4807 -0.2347 -0.1828 0.2724 6.0651 -6.3375 15.4807 -0.2347 -0.1828 -0.1529 -1.8866 -144.0238 0.1898 -0.6370 -44.0017 -0.2878 -0.8549 -42.9095 7.9810 -2751.4505 -734.5593 -1224.8459 241.9889 -3.7587 169.7594 -3.2001 -3.3964 -3.9950 -577.8672 -718.6704 -317.6128 -2.0712 -0.3748 73.7447 0 -2573.6545889 5.189E-9 3.58E-4 0.2025358,4.5092744,-4.7118102,11.5094939,-0.174478,-0.135873 C01[X(C2H6Cl4O1Si2)] -0.0007035 0.0007704 0.0681907 @ 0.000319610 -0.000624299 0.000778661 -0.000258401 0.000610397 0.000633457 -0.000316728 0.000644724 0.000725044 0.000234015 -0.000590372 0.000595472 -0.000355954 -0.000399637 -0.000613983 0.000354359 0.000409978 -0.000546432 -0.000005287 -0.000028310 -0.000533951 -0.000058244 0.000279457 0.000018803 0.000065447 -0.000273618 -0.000008140 0.000059181 -0.000186058 -0.000158497 -0.000061566 0.000153905 -0.000233507 -0.000017016 -0.000005663 -0.000150639 0.000019301 0.000009006 -0.000122664 -0.000065522 0.000166510 -0.000159861 0.000086805 -0.000166021 -0.000223762 238.0038 AuxInfo=1/0/N:8,9,1,2,3,4,7,5,6/E:(1,2)(3,4,5,6)(8,9)/rA:15ClClClClSiSiOCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000078359 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C2H6Cl4OSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.0038 0 1 AuxInfo=1/0/N:8,9,1,2,3,4,7,5,6/E:(1,2)(3,4,5,6)(8,9)/rA:15ClClClClSiSiOCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23323.inp" -scrdir="/scratch/" chk=000078359-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 000078359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 28 28 16 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 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 (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| 0.000805 0.000352 0.097553 0.034374 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.915759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.6818207823 150 312 150 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0038 AuxInfo=1/0/N:8,9,1,2,3,4,7,5,6/E:(1,2)(3,4,5,6)(8,9)/rA:15ClClClClSiSiOCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.533503 0.000000 5.113656 6.236609 0.000000 6.237389 5.168596 3.533428 0.000000 2.187518 2.181575 4.510163 4.497813 0.000000 4.510179 4.496962 2.187367 2.181851 3.346730 0.000000 3.124637 3.113013 3.124562 3.113715 1.673371 1.673358 0.000000 3.357878 3.335009 5.116299 5.026549 1.873735 4.420711 2.954093 0.000000 5.115673 5.024986 3.357903 3.335100 4.420174 1.873697 2.953669 5.906302 0.000000 3.513376 4.309036 4.680118 5.213118 2.478789 4.482345 3.212130 1.103037 6.089675 0.000000 4.325689 3.500713 5.294378 4.543779 2.473888 4.441486 3.181719 1.103984 6.018491 1.794886 0.000000 3.544509 3.494567 6.152732 6.058148 2.489142 5.440502 3.885530 1.102325 6.811814 1.793059 1.792274 0.000000 6.151948 6.056747 3.544249 3.494668 5.440031 2.489016 3.885148 6.811988 1.102313 6.923224 6.844711 7.768262 0.000000 4.679090 5.211365 3.513387 4.309133 4.481504 2.478678 3.211492 6.089294 1.103045 6.208963 6.391172 6.922709 1.792890 0.000000 5.293750 4.542120 4.325775 3.501046 4.440954 2.474025 3.181393 6.018434 1.104002 6.391478 6.060200 6.844369 1.792549 1.794812 0.000000 C2H6Cl4OSi2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0038 AuxInfo=1/0/N:8,9,1,2,3,4,7,5,6/E:(1,2)(3,4,5,6)(8,9)/rA:15ClClClClSiSiOCCHHHHHH/rB:;;;s1s2;s3s4;s5s6;s5;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;; 0.7766210 0.3719791 0.3183562 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= 4095 NPrTT= 17592 LenC2= 3415 LenP2D= 9536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.46D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2573.34203292675 -2573.36531931967 -0.023286392923 -2573.57089482028 -0.205575500611 -2573.57163084180 -0.000736021515 -2573.65374679391 -0.082115952116 -2573.65410993730 -0.000363143385 -2573.65443071577 -0.000320778469 -2573.65443469460 -0.000003978837 -2573.65461174646 -0.000177051854 -2573.65461231901 -0.000000572550 -2573.65461223845 0.000000080560 -2573.65461234586 -0.000000107414 -2573.65461234698 -0.000000001120 -2573.65461234737 -0.000000000396 -2573.65461234738 -0.000000000005 -2573.65461235 15 2.565685030910e+03 -8.179060872041e+03 2.006039408001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65942995. IVT= 88120 IEndB= 88120 NGot= 939524096 MDV= 875302502 LenX= 875302502 LenY= 875279561 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859724. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.13D-14 2.08D-09 XBig12= 1.78D+02 5.73D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.13D-14 2.08D-09 XBig12= 2.60D+01 9.67D-01. 45 vectors produced by pass 2 Test12= 1.13D-14 2.08D-09 XBig12= 1.52D-01 1.11D-01. 45 vectors produced by pass 3 Test12= 1.13D-14 2.08D-09 XBig12= 8.90D-05 1.65D-03. 38 vectors produced by pass 4 Test12= 1.13D-14 2.08D-09 XBig12= 1.38D-08 1.78D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 2.08D-09 XBig12= 6.08D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 1.13D-14 2.08D-09 XBig12= 2.04D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.343 0.012 115.536 6.642 0.001 93.873 138.796 0.031 216.541 24.222 0.003 143.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT350S 2017-06-13T11:25:54.000+02:00 -100.71296 -100.71294 -100.71285 -100.71283 -65.58867 -65.58866 -18.80844 -9.92454 -9.92452 -9.19231 -9.19230 -9.19227 -9.19227 -7.01567 -7.01565 -7.01563 -7.01561 -7.00543 -7.00541 -7.00540 -7.00538 -7.00531 -7.00530 -7.00528 -7.00527 -5.20329 -5.20323 -3.61571 -3.61569 -3.61491 -3.61490 -3.61115 -3.61114 -0.94705 -0.78080 -0.77382 -0.75704 -0.75664 -0.67942 -0.67522 -0.57148 -0.46322 -0.43195 -0.41951 -0.40990 -0.40311 -0.40142 -0.38494 -0.38177 -0.36314 -0.36207 -0.32475 -0.31481 -0.30854 -0.29846 -0.29601 -0.29372 -0.29300 -0.28981 -0.28655 -0.28365 -0.09179 -0.06461 -0.03001 -0.01371 0.00504 0.03626 0.04158 0.05574 0.10365 0.12786 0.12915 0.13582 0.13826 0.13840 0.21777 0.22151 0.23351 0.23743 0.24599 0.24789 0.27028 0.27474 0.30945 0.34090 0.39374 0.39913 0.46030 0.52181 0.56294 0.59570 0.60562 0.61151 0.62158 0.64684 0.64688 0.70283 0.70478 0.70998 0.71362 0.72568 0.75819 0.77659 0.80401 0.80935 0.82040 0.83603 0.85403 0.91749 1.02492 1.02710 1.05047 1.05717 1.06340 1.08242 1.16199 1.43657 4.64699 4.71791 4.72803 4.74954 4.84317 4.95054 5.27432 5.52050 5.85334 5.86120 5.86169 5.86744 5.88750 5.88960 5.89417 5.89723 5.90812 5.91054 5.92643 5.92761 8.59399 8.59835 8.68045 8.69163 22.53838 22.53967 41.41350 142.57575 142.78678 217.45724 217.46398 217.55697 217.57440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Si Si O C C H H H H H H -0.276917 -0.277819 -0.276881 -0.277848 1.195601 1.195597 -0.939512 -1.003842 -1.003856 0.277326 0.277568 0.277847 0.277826 0.277322 0.277588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl Si Si O C C -0.276917 -0.277819 -0.276881 -0.277848 1.195601 1.195597 -0.939512 -0.171101 -0.171120 0.00000 -6.47994910e-04 6.82021417e-02 3.76626874e-04 1.00342672e+02 1.18730971e-02 1.15535770e+02 6.64236808e+00 7.62411781e-04 9.38730476e+01 -9.3446 0.0034 0.0036 0.0044 3.6751 6.9621 9.8473 19.4011 26.5242 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 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 6.9532 18.3354 25.8584 108.8460 112.6200 145.1892 146.2399 162.6558 176.4867 177.8037 193.7755 203.1845 211.4378 284.9723 295.2679 360.2495 416.7073 487.7772 508.6440 565.6688 743.7560 756.4595 886.2200 889.7609 892.1449 906.1639 1112.5175 1334.1414 1334.4401 1427.3174 1427.7028 1435.1347 1435.3015 3006.5320 3006.5927 3114.9343 3115.0415 3125.5233 3125.5789 11.3621 17.2940 5.6127 31.1529 9.2793 3.5652 13.8853 3.3471 1.0239 1.0424 4.1000 7.8777 4.7891 13.0357 12.2179 10.9141 10.6168 13.8780 11.5603 7.8539 6.2279 6.4065 1.3313 1.3226 1.3530 1.4070 17.0060 1.1844 1.1844 1.0474 1.0468 1.0465 1.0465 1.0342 1.0342 1.0994 1.0994 1.0993 1.0992 0.0003 0.0034 0.0022 0.2175 0.0693 0.0443 0.1750 0.0522 0.0188 0.0194 0.0907 0.1916 0.1261 0.6237 0.6276 0.8345 1.0862 1.9455 1.7622 1.4807 2.0298 2.1599 0.6160 0.6169 0.6345 0.6807 12.4013 1.2421 1.2426 1.2572 1.2571 1.2700 1.2702 5.5079 5.5081 6.2847 6.2851 6.3271 6.3271 1.8127 0.2778 4.6458 0.0009 0.0116 0.0051 4.9044 0.0059 0.0043 0.0056 0.0035 0.0016 30.4013 13.3815 56.2142 0.2942 123.0783 0.8092 259.5876 0.0235 114.9881 0.1749 0.3176 142.8115 180.4801 0.0660 924.7806 61.2163 0.1221 23.5359 0.1179 0.2948 16.7683 0.2567 0.1208 1.1597 1.2575 0.4571 2.3393 17 17 17 17 14 14 8 6 6 1 1 1 1 1 1 -0.11 0.09 -0.20 0.11 0.10 0.20 0.11 0.09 0.20 -0.11 0.10 -0.20 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.25 0.01 0.00 -0.25 -0.01 -0.06 -0.34 -0.09 0.06 -0.33 0.11 0.00 -0.21 0.01 0.00 -0.21 -0.01 0.06 -0.34 0.09 -0.06 -0.33 -0.11 0.28 -0.02 -0.16 -0.28 -0.02 0.15 -0.28 -0.02 0.16 0.28 -0.02 -0.15 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.33 0.00 0.00 -0.17 0.00 0.01 -0.17 0.00 0.13 -0.15 -0.08 -0.14 -0.14 0.08 -0.01 -0.35 0.01 0.02 -0.35 -0.01 -0.12 -0.15 0.08 0.15 -0.14 -0.09 0.07 0.00 -0.06 0.09 0.00 -0.06 0.07 0.00 -0.06 0.09 0.00 -0.06 -0.04 0.00 0.06 -0.04 0.00 0.06 0.00 0.00 0.28 -0.28 0.00 0.02 -0.28 0.00 0.02 -0.35 -0.01 0.07 -0.33 -0.01 0.08 -0.31 0.01 -0.12 -0.31 -0.01 -0.12 -0.36 0.01 0.07 -0.33 0.01 0.08 0.42 -0.18 0.09 0.42 0.18 0.08 -0.42 -0.18 -0.09 -0.42 0.18 -0.08 0.06 0.00 0.07 -0.06 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.05 0.08 0.00 -0.05 -0.13 -0.02 0.08 -0.10 -0.01 0.09 -0.09 0.01 -0.03 0.09 0.01 0.03 0.13 -0.02 -0.08 0.10 -0.01 -0.09 0.20 0.06 -0.07 -0.19 0.06 0.07 0.20 -0.06 -0.07 -0.19 -0.06 0.07 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.26 -0.01 -0.02 -0.26 -0.01 0.02 0.35 0.11 -0.06 0.34 -0.12 -0.02 0.25 -0.02 -0.02 -0.25 -0.02 0.02 -0.35 0.11 -0.06 -0.34 -0.12 0.04 0.04 -0.07 0.04 -0.04 -0.06 -0.04 0.04 0.07 -0.04 -0.04 0.06 0.02 0.00 0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.26 0.01 0.06 -0.26 0.01 -0.06 0.37 0.02 -0.01 0.35 0.02 -0.04 0.30 0.01 0.27 -0.30 0.01 -0.27 -0.36 0.02 0.02 -0.34 0.02 0.04 0.08 -0.22 0.12 0.08 0.22 0.11 0.07 0.22 0.13 0.08 -0.23 0.11 -0.06 0.00 -0.13 -0.06 0.00 -0.13 -0.09 0.00 -0.26 -0.17 -0.02 -0.15 -0.18 0.02 -0.16 -0.22 -0.02 -0.12 -0.23 -0.01 -0.10 -0.19 -0.03 -0.26 -0.21 0.03 -0.28 -0.24 0.02 -0.12 -0.25 0.01 -0.10 -0.02 0.02 0.07 0.02 0.01 -0.08 0.02 0.02 -0.07 -0.02 0.01 0.08 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.01 -0.23 0.01 -0.01 -0.23 -0.01 0.14 -0.26 -0.17 -0.12 -0.25 0.19 0.00 -0.44 0.03 0.00 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