Gaussian 09 GINC-KIMIK2025 CBGUSER 000198976 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 429.1692999999999 0 1 AuxInfo=1/0/N:16,14,15,13,12,11,17,18,5,3,4,2,1,6,7,8,9,10/E:(2,3)(4,5)(10,11)(12,13)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.2/rA:18ClClClClClClClClClN2C3C3C3C3C3C3C3C/rB:;;;;;;;;;s10;s1s11;s2s11;s3s13;s4s12;s5s14s15;s6s10;s7s8s9s17;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24710.inp" -scrdir="/scratch/" chk=000198976.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 000198976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 35 35 14 12 12 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 2 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 15 17 12 13 14 15 16 17 18 18 18 11 17 12 13 15 14 16 16 18 1.7017 1.7015 1.701 1.701 1.7003 1.7381 1.7527 1.7535 1.7588 1.4175 1.2728 1.4111 1.4109 1.401 1.4011 1.4023 1.4023 1.5223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 12 1 1 11 2 2 11 3 3 13 4 4 12 5 5 14 6 6 10 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 12 13 13 11 15 15 11 14 14 13 16 16 12 16 16 14 15 15 10 18 18 8 9 17 9 17 17 127.433 120.1023 120.2356 119.3187 120.0565 119.7656 120.1779 120.0768 119.7549 120.1683 119.8405 119.9257 120.2337 119.8491 119.9261 120.2247 120.0644 120.0608 119.8748 125.968 114.2363 119.7893 108.1118 108.6253 110.8692 108.4158 111.4982 109.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 10 10 13 13 10 10 12 12 1 1 11 11 2 2 11 11 3 3 13 13 4 4 12 12 6 6 6 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 11 11 17 17 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 12 13 6 18 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 14 7 8 9 7 8 9 -93.3881 93.385 -0.1385 -179.1576 7.179 -172.798 -179.532 0.4909 -7.1862 172.7813 179.534 -0.4985 -0.0963 179.8105 179.8808 -0.2123 0.0947 -179.8047 -179.8729 0.2276 0.1121 -179.8435 -179.9885 0.0559 -0.1124 179.8432 179.9808 -0.0636 142.2353 21.7219 -98.0875 -38.6353 -159.1487 81.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 10440 NPrTT= 47340 LenC2= 7767 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.57D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00325 0.01897 0.01988 0.02020 0.02048 0.02058 0.02066 0.02067 0.02082 0.02126 0.03360 0.04192 0.08019 0.12141 0.14222 0.17046 0.21110 0.21716 0.23113 0.24665 0.24950 0.24998 0.25006 0.25014 0.25033 0.25101 0.25622 0.26783 0.27546 0.27931 0.28767 0.29838 0.32487 0.32631 0.35403 0.35704 0.35775 0.35854 0.38737 0.41653 0.42005 0.42640 0.45007 0.45338 0.46669 0.47849 0.84489 RFO step: Lambda=-3.71039401D-08. 1 2 3 0.00188488 0.00000207 0.00000000 0.00000168 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.40018 3.39778 3.39182 3.39303 3.39242 3.51844 3.48406 3.51819 3.51690 2.65591 2.39415 2.68329 2.68133 2.66784 2.66520 2.67605 2.67535 2.89377 2.27773 2.12003 2.08568 2.07321 2.07218 2.10568 2.10514 2.05958 2.11411 2.10943 2.09249 2.09826 2.09244 2.09256 2.09532 2.09531 2.09528 2.09712 2.09078 2.16001 1.97396 2.14921 1.90199 1.90186 1.94449 1.90960 1.90068 1.90499 -1.36717 1.87474 -0.03891 3.10809 0.07439 -3.04647 3.11636 -0.00450 -0.09805 3.05619 3.14116 0.01222 0.01781 -3.12491 3.13827 -0.00444 0.00274 -3.13948 3.13128 -0.01094 0.00539 -3.14043 -3.13557 0.00180 0.00048 -3.13689 -3.13999 0.00583 -3.13251 1.05229 -1.03147 0.00420 -2.09418 2.10524 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00006 0.00003 -0.00014 0.00009 0.00004 0.00004 0.00004 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00002 -0.00015 0.00014 0.00001 -0.00005 0.00005 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00007 0.00002 0.00004 -0.00004 -0.00004 0.00000 0.00009 -0.00005 -0.00213 -0.00217 0.00045 0.00054 0.00027 0.00001 0.00031 0.00006 -0.00008 -0.00008 -0.00011 -0.00011 -0.00021 -0.00023 0.00005 0.00003 -0.00003 0.00008 -0.00002 0.00008 0.00007 0.00011 -0.00004 0.00001 -0.00004 -0.00009 -0.00002 -0.00006 -0.00026 -0.00034 -0.00037 -0.00034 -0.00042 -0.00045 0.00000 0.00007 0.00000 -0.00002 -0.00001 0.00002 0.00008 -0.00021 0.00008 -0.00005 0.00000 0.00001 0.00002 -0.00006 -0.00001 0.00000 0.00008 -0.00007 -0.00008 -0.00008 0.00008 -0.00001 -0.00006 0.00004 0.00001 0.00007 -0.00007 0.00000 -0.00010 0.00009 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00006 -0.00006 0.00012 0.00008 -0.00006 -0.00004 0.00008 0.00012 -0.00019 -0.00045 -0.00035 0.00033 0.00054 0.00004 0.00036 -0.00005 0.00026 0.00003 -0.00018 0.00013 -0.00008 -0.00003 0.00009 -0.00035 -0.00023 0.00009 -0.00035 0.00031 -0.00013 -0.00001 -0.00028 0.00043 0.00016 -0.00013 0.00014 -0.00025 0.00002 -0.00040 -0.00056 -0.00062 -0.00059 -0.00075 -0.00081 0.00001 0.00011 0.00002 -0.00002 0.00000 0.00008 0.00011 -0.00035 0.00017 -0.00001 0.00003 0.00004 -0.00004 -0.00008 0.00002 -0.00003 0.00009 -0.00002 -0.00010 -0.00023 0.00021 0.00001 -0.00011 0.00009 0.00002 0.00007 -0.00005 -0.00002 -0.00011 0.00008 0.00003 -0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00015 0.00001 0.00013 0.00012 -0.00010 -0.00009 0.00008 0.00022 -0.00023 -0.00258 -0.00253 0.00078 0.00108 0.00031 0.00037 0.00026 0.00032 -0.00005 -0.00027 0.00002 -0.00020 -0.00023 -0.00014 -0.00030 -0.00020 0.00006 -0.00028 0.00029 -0.00005 0.00005 -0.00017 0.00039 0.00017 -0.00017 0.00005 -0.00027 -0.00005 -0.00066 -0.00090 -0.00099 -0.00094 -0.00117 -0.00126 3.40019 3.39789 3.39184 3.39301 3.39242 3.51852 3.48417 3.51784 3.51707 2.65589 2.39418 2.68333 2.68129 2.66777 2.66522 2.67603 2.67543 2.89375 2.27763 2.11980 2.08590 2.07322 2.07207 2.10577 2.10516 2.05964 2.11407 2.10941 2.09238 2.09834 2.09246 2.09253 2.09536 2.09530 2.09531 2.09711 2.09076 2.15986 1.97397 2.14934 1.90211 1.90176 1.94441 1.90968 1.90090 1.90476 -1.36975 1.87222 -0.03812 3.10917 0.07470 -3.04611 3.11662 -0.00418 -0.09810 3.05593 3.14118 0.01202 0.01757 -3.12504 3.13797 -0.00465 0.00280 -3.13976 3.13157 -0.01099 0.00544 -3.14059 -3.13518 0.00197 0.00031 -3.13684 -3.14026 0.00578 -3.13318 1.05139 -1.03246 0.00326 -2.09535 2.10398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000015 0.006460 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.742055e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 15 17 12 13 14 15 16 17 18 18 18 11 17 12 13 15 14 16 16 18 1.7993 1.798 1.7949 1.7955 1.7952 1.8619 1.8437 1.8617 1.8611 1.4054 1.2669 1.4199 1.4189 1.4118 1.4104 1.4161 1.4157 1.5313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 10 12 1 1 11 2 2 11 3 3 13 4 4 12 5 5 14 6 6 10 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 12 13 13 11 15 15 11 14 14 13 16 16 12 16 16 14 15 15 10 18 18 8 9 17 9 17 17 130.5043 121.4687 119.5008 118.7862 118.727 120.6464 120.6159 118.005 121.1298 120.8612 119.8908 120.2215 119.8877 119.8949 120.0529 120.0522 120.0507 120.1561 119.7928 123.7592 113.0996 123.1406 108.9761 108.9686 111.4113 109.4121 108.901 109.1479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 10 10 13 13 10 10 12 12 1 1 11 11 2 2 11 11 3 3 13 13 4 4 12 12 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 11 11 17 17 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 12 13 6 18 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 14 7 8 9 7 8 -78.333 107.4148 -2.2291 178.0803 4.2623 -174.55 178.5545 -0.2578 -5.6179 175.107 179.9753 0.7002 1.0203 -179.0439 179.8096 -0.2546 0.1569 -179.8791 179.4093 -0.6267 0.3087 -179.9333 -179.6551 0.1029 0.0273 -179.7304 -179.9083 0.3339 -179.4796 60.292 -59.0987 0.2407 -119.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 429.1692999999999 AuxInfo=1/0/N:16,14,15,13,12,11,17,18,5,3,4,2,1,6,7,8,9,10/E:(2,3)(4,5)(10,11)(12,13)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.2/rA:18ClClClClClClClClClN2C3C3C3C3C3C3C3C/rB:;;;;;;;;;s10;s1s11;s2s11;s3s13;s4s12;s5s14s15;s6s10;s7s8s9s17;/rC:;;;;;;;;;;;;;;;;;; 0.000000 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0.88846 0.81615 0.74124 0.81265 0.68180 0.74387 1.22397 0.97475 1.01089 1.09514 0.89784 1.80160 1.78319 1.80306 0.22697 0.22883 0.22665 0.91410 0.67591 0.93499 0.89088 0.45292 0.89318 1.15959 0.83048 0.87197 0.73122 0.94928 0.89643 1.12335 -0.14663 0.25816 0.24207 1.17427 0.81397 0.75801 0.27066 0.83198 0.92435 0.85411 -0.11257 -0.45145 0.17176 1.17424 0.81390 0.73588 0.68367 0.90644 0.84309 0.88349 0.10424 0.02340 0.25218 1.17424 0.81390 0.73596 0.68255 0.90446 0.84332 0.88523 0.10265 0.01794 0.25828 1.17425 0.81390 0.73889 0.61103 0.90881 0.84740 0.87472 -0.02943 -0.05947 0.23416 1.17425 0.81390 0.73883 0.61078 0.90670 0.84782 0.87651 -0.02847 -0.06228 0.23590 1.17424 0.81391 0.73559 0.65066 0.81784 0.93413 0.88106 -0.05163 -0.02074 0.23053 1.17455 0.81397 0.77785 0.48944 0.90747 0.79318 0.82810 -0.05172 0.21730 0.10094 1.17443 0.81371 0.69483 1.03680 0.89420 0.82902 0.83918 0.21418 0.17636 0.21108 -0.0495 0.1034 0.7062 0.7155 -165.3950 -162.3471 -163.0150 -0.2239 -1.6288 -0.0352 -1.8093 1.2386 0.5707 -0.2239 -1.6288 -0.0352 77.2075 -4.7900 -15.9196 17.2119 0.1077 -1.9293 19.9958 2.7044 -7.2035 -0.4269 -8879.5345 -2694.1733 -800.1418 20.8086 49.3565 41.2293 99.4737 65.7615 106.0075 -1898.0372 -1603.1544 -600.6687 39.6948 28.1550 -5.7167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.1692999999999 AuxInfo=1/0/N:16,14,15,13,12,11,17,18,5,3,4,2,1,6,7,8,9,10/E:(2,3)(4,5)(10,11)(12,13)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.2/rA:18ClClClClClClClClClN2C3C3C3C3C3C3C3C/rB:;;;;;;;;;s10;s1s11;s2s11;s3s13;s4s12;s5s14s15;s6s10;s7s8s9s17;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.525831 0.000000 6.420212 3.234428 0.000000 3.223964 6.415459 5.566763 0.000000 5.573894 5.578229 3.218530 3.216751 0.000000 3.790017 4.549787 6.518563 5.996117 7.078920 0.000000 5.099684 4.813995 7.677281 7.853382 8.840978 4.513469 0.000000 4.509002 6.355645 8.890013 7.658183 9.385500 3.354555 3.016217 0.000000 6.083973 4.937450 7.963110 8.715036 9.445390 3.343810 3.015521 3.038552 0.000000 3.043862 2.980746 5.215143 5.243404 6.040952 2.773690 2.970260 3.753352 3.761655 0.000000 2.776621 2.764420 4.110064 4.111004 4.639087 3.250346 4.316792 4.953019 4.983807 1.405445 0.000000 1.799296 4.087090 4.621214 2.782754 4.104162 3.732384 5.211871 5.347566 6.021648 2.464765 1.419935 0.000000 4.094880 1.798030 2.780966 4.617825 4.100898 4.108757 5.094750 6.131617 5.552335 2.439786 1.418897 2.443328 0.000000 4.625407 2.800719 1.794876 4.105727 2.788214 5.135593 6.447442 7.377222 6.918704 3.734592 2.460778 2.826359 1.410365 0.000000 2.796460 4.620044 4.106606 1.795514 2.789354 4.843638 6.539057 6.739401 7.304024 3.750287 2.459899 1.411762 2.822327 2.449880 0.000000 4.113413 4.114733 2.790282 2.788225 1.795189 5.449659 7.072749 7.641002 7.694012 4.246240 2.843898 2.449328 2.446411 1.416106 1.415733 0.000000 3.411290 3.697679 6.147360 5.967773 6.981965 1.861877 2.793821 2.767317 2.770933 1.266929 2.427633 3.277386 3.425300 4.717186 4.612060 5.201728 0.000000 4.466574 4.645472 7.442256 7.320896 8.448169 2.837021 1.843685 1.861745 1.861065 2.464001 3.824515 4.660412 4.748072 6.106574 6.039447 6.656351 1.531318 0.000000 0.3080003 0.1159423 0.0944367 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= 234 234 234 234 234 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 10440 NPrTT= 47340 LenC2= 7693 LenP2D= 21856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 233 233 233 233 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -4498.58685463228 -4498.61225575192 -0.025401119638 -4498.58149671145 0.030759040472 -4498.49232274784 0.089173963612 -4498.79268094675 -0.300358198916 -4498.79393466128 -0.001253714527 -4498.79748502234 -0.003550361063 -4498.79770074052 -0.000215718179 -4498.79772271401 -0.000021973488 -4498.79772841748 -0.000005703465 -4498.79813033384 -0.000401916366 -4498.79813093454 -0.000000600698 -4498.79813049115 0.000000443395 -4498.79813111571 -0.000000624563 -4498.79813116876 -0.000000053053 -4498.79813117180 -0.000000003036 -4498.79813117206 -0.000000000267 -4498.79813117208 -0.000000000020 -4498.79813117195 0.000000000131 -4498.79813117 19 4.487458273168e+03 -1.605760302822e+04 4.378786741665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428515. IVT= 212122 IEndB= 212122 NGot= 939524096 MDV= 431192594 LenX= 431192594 LenY= 431128649 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94792094e-02 4.06810091e-02 2.77852993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 17 17 17 17 7 6 6 6 6 6 6 6 6 -0.028772035 0.041462434 -0.006746901 -0.029838637 -0.041250230 0.002261961 0.025244562 -0.043801815 0.006687901 0.026094813 0.043684724 -0.002823854 0.051164466 -0.000135759 0.003422978 0.016859597 0.000638149 0.043293169 -0.000287810 0.026062068 -0.045354600 -0.036953575 0.024157127 0.033897562 -0.007612335 -0.052919748 -0.003862532 0.007035797 -0.000316370 -0.001462307 -0.007125627 -0.000803435 -0.002264963 0.013573967 -0.034112640 0.004647167 0.014563545 0.034208679 -0.002616633 -0.016336151 0.028830763 -0.004142938 -0.016924083 -0.028754598 0.002237853 -0.033263611 0.000089809 -0.002319619 0.004062418 -0.001690532 -0.029044284 0.018514700 0.004651373 0.004190040 0.052919748 0.024091288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4498.84458106636 -4498.84459576944 -0.000014703088 -4498.84459565196 0.000000117479 -4498.84459590319 -0.000000251224 -4498.84459595705 -0.000000053858 -4498.84459596397 -0.000000006925 -4498.84459596401 -0.000000000038 -4498.84459596426 -0.000000000251 -4498.84459596419 0.000000000075 -4498.84459596 9 4.485632943745e+03 -1.590714773980e+04 4.304662174506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428515. IVT= 212122 IEndB= 212122 NGot= 939524096 MDV= 431192594 LenX= 431192594 LenY= 431128649 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.747750 -100.747646 -100.746711 -100.746666 -100.745706 -100.744010 -100.743833 -100.743448 -100.742541 -14.086569 -10.115090 -10.073157 -10.022873 -10.022780 -10.022680 -10.022245 -10.021951 -10.021068 -9.226246 -9.226147 -9.225451 -9.225311 -9.224427 -9.222807 -9.222634 -9.222236 -9.221009 -7.053269 -7.053172 -7.052547 -7.051972 -7.050950 -7.049454 -7.049284 -7.048889 -7.046765 -7.037861 -7.037766 -7.037521 -7.037420 -7.037211 -7.036747 -7.036546 -7.036413 -7.036269 -7.035460 -7.034639 -7.034469 -7.034077 -7.033691 -7.033586 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74386 1.22398 0.97521 1.00922 1.09871 0.92182 1.79729 1.78704 1.80262 0.22733 0.22835 0.22736 0.85877 0.72581 0.92125 0.80654 0.63564 0.95044 0.74386 1.22398 0.97518 1.00930 1.09951 0.91977 1.79821 1.78637 1.80235 0.22725 0.22838 0.22743 0.87056 0.71758 0.91722 0.82208 0.62121 0.94771 0.74386 1.22398 0.97516 1.00938 1.09977 0.91651 1.79789 1.78655 1.80250 0.22728 0.22840 0.22748 0.86666 0.71979 0.91867 0.81225 0.62300 0.95368 0.74386 1.22398 0.97516 1.00937 1.09975 0.91649 1.79899 1.78561 1.80234 0.22718 0.22849 0.22750 0.88091 0.70757 0.91647 0.83043 0.60786 0.95118 0.74386 1.22398 0.97514 1.00943 1.09971 0.91539 1.78011 1.80442 1.80241 0.22904 0.22663 0.22750 0.63620 0.95147 0.91737 0.51407 0.91797 0.95206 0.74388 1.22395 0.97533 1.00980 1.10017 0.91097 1.80296 1.80088 1.78252 0.22693 0.22766 0.22917 0.93027 0.89686 0.66176 0.92572 0.93593 0.57630 0.74389 1.22394 0.97521 1.01043 1.10330 0.89999 1.80352 1.80272 1.78000 0.22679 0.22699 0.22947 0.93830 0.92688 0.63010 0.93340 0.91416 0.47138 0.74389 1.22394 0.97506 1.01111 1.09928 0.90781 1.79876 1.78499 1.80241 0.22758 0.22900 0.22707 0.87329 0.69437 0.92234 0.86277 0.56408 0.90664 0.74389 1.22394 0.97506 1.01112 1.09912 0.90771 1.79820 1.79019 1.79778 0.22764 0.22842 0.22758 0.86584 0.76262 0.86170 0.85242 0.66371 0.81673 1.15954 0.83053 0.87154 0.70324 0.95857 0.90529 1.11894 -0.13658 0.26709 0.24191 1.17428 0.81402 0.76028 0.27996 0.83228 0.92091 0.85313 -0.09123 -0.44050 0.18880 1.17437 0.81392 0.73162 0.72860 0.88272 0.81305 0.87034 0.05268 0.00742 0.25280 1.17437 0.81392 0.73190 0.73541 0.89002 0.80895 0.86836 0.06307 0.01593 0.24775 1.17438 0.81396 0.73462 0.66295 0.88529 0.82135 0.85911 -0.05206 -0.06159 0.23605 1.17438 0.81396 0.73476 0.66367 0.89038 0.81590 0.85836 -0.05525 -0.05857 0.23625 1.17437 0.81396 0.73136 0.70435 0.78483 0.91583 0.86436 -0.03313 -0.05604 0.23313 1.17470 0.81400 0.77433 0.53264 0.89533 0.77004 0.79575 -0.07309 0.20339 0.10144 1.17479 0.81372 0.70355 1.03594 0.85557 0.76921 0.77843 0.15674 0.17640 0.19562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl Cl N C C C C C C C C 0.058768 0.062049 0.067200 0.066862 0.073248 0.038954 0.159531 0.145613 0.146325 0.079938 0.708082 -0.327518 -0.349675 -0.074055 -0.073824 -0.133014 0.011480 -0.659964 0.00000 2.36981550e-02 1.67748516e-03 2.10224408e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0602 0.0043 0.0534 0.0806 -166.1357 -163.0816 -164.3161 -0.0296 -0.1175 -0.3289 -1.6246 1.4295 0.1950 -0.0296 -0.1175 -0.3289 78.5419 -3.2647 -23.7571 15.3828 -1.5338 -5.9422 20.8011 -2.7804 -4.9416 0.9816 -9149.3069 -2879.0536 -850.8331 34.0242 121.7266 27.4503 -97.5975 145.9133 -98.0677 -1957.4292 -1671.3009 -648.7306 -36.7917 32.6259 20.0823 0 -4498.844596 6.001E-9 2.749E-5 -1.2078161,1.0628077,0.1450084,-0.0219703,-0.0873266,-0.2445123 C01 [X(C8Cl9N1)] 0.0236982 0.0016775 0.0210224 @ 0.000001871 -0.000000155 -0.000009663 -0.000013482 -0.000028578 0.000009997 -0.000017083 -0.000018246 0.000009296 -0.000002756 -0.000007506 -0.000013218 0.000000332 -0.000008171 -0.000002083 0.000010784 0.000020089 0.000026555 0.000002889 -0.000013217 -0.000025711 0.000029809 -0.000028089 -0.000018502 -0.000006853 -0.000003559 -0.000002316 0.000062503 0.000040782 -0.000013427 -0.000028285 -0.000077823 -0.000006305 0.000044969 0.000037722 0.000009620 0.000007641 0.000020611 0.000008843 0.000012692 0.000013816 0.000019658 -0.000036212 0.000023306 -0.000011106 0.000014738 -0.000042130 0.000005947 -0.000051880 0.000011757 -0.000046277 -0.000031677 0.000059391 0.000058694 429.1692999999999 AuxInfo=1/0/N:16,14,15,13,12,11,17,18,5,3,4,2,1,6,7,8,9,10/E:(2,3)(4,5)(10,11)(12,13)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.2/rA:18ClClClClClClClClClN2C3C3C3C3C3C3C3C/rB:;;;;;;;;;s10;s1s11;s2s11;s3s13;s4s12;s5s14s15;s6s10;s7s8s9s17;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000198976 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8Cl9N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 429.1692999999999 0 1 AuxInfo=1/0/N:16,14,15,13,12,11,17,18,5,3,4,2,1,6,7,8,9,10/E:(2,3)(4,5)(10,11)(12,13)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.2/rA:18ClClClClClClClClClN2C3C3C3C3C3C3C3C/rB:;;;;;;;;;s10;s1s11;s2s11;s3s13;s4s12;s5s14s15;s6s10;s7s8s9s17;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27541.inp" -scrdir="/scratch/" chk=000198976-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 000198976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 35 35 14 12 12 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 2 0 0 0 0 0 0 0 0 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| 0.000143 0.000049 0.055102 0.016321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.222495e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2618.0080541035 252 540 252 104 104 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.1692999999999 AuxInfo=1/0/N:16,14,15,13,12,11,17,18,5,3,4,2,1,6,7,8,9,10/E:(2,3)(4,5)(10,11)(12,13)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.2/rA:18ClClClClClClClClClN2C3C3C3C3C3C3C3C/rB:;;;;;;;;;s10;s1s11;s2s11;s3s13;s4s12;s5s14s15;s6s10;s7s8s9s17;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.525832 0.000000 6.420211 3.234428 0.000000 3.223964 6.415460 5.566763 0.000000 5.573894 5.578229 3.218530 3.216752 0.000000 3.790017 4.549788 6.518563 5.996117 7.078920 0.000000 5.099684 4.813996 7.677281 7.853382 8.840978 4.513469 0.000000 4.509002 6.355645 8.890012 7.658182 9.385499 3.354554 3.016217 0.000000 6.083973 4.937450 7.963109 8.715036 9.445390 3.343810 3.015521 3.038552 0.000000 3.043862 2.980746 5.215142 5.243404 6.040952 2.773690 2.970261 3.753352 3.761655 0.000000 2.776621 2.764420 4.110064 4.111005 4.639087 3.250346 4.316792 4.953018 4.983806 1.405444 0.000000 1.799296 4.087090 4.621214 2.782754 4.104163 3.732385 5.211871 5.347565 6.021648 2.464765 1.419936 0.000000 4.094880 1.798030 2.780966 4.617825 4.100898 4.108758 5.094750 6.131617 5.552334 2.439786 1.418897 2.443329 0.000000 4.625407 2.800720 1.794876 4.105727 2.788214 5.135594 6.447442 7.377221 6.918703 3.734592 2.460778 2.826359 1.410365 0.000000 2.796460 4.620044 4.106606 1.795514 2.789354 4.843639 6.539057 6.739400 7.304023 3.750287 2.459899 1.411762 2.822328 2.449880 0.000000 4.113413 4.114734 2.790282 2.788225 1.795189 5.449659 7.072750 7.641001 7.694012 4.246241 2.843898 2.449328 2.446412 1.416106 1.415733 0.000000 3.411290 3.697679 6.147359 5.967773 6.981965 1.861877 2.793822 2.767317 2.770932 1.266929 2.427633 3.277386 3.425300 4.717186 4.612059 5.201728 0.000000 4.466574 4.645472 7.442255 7.320896 8.448169 2.837022 1.843685 1.861745 1.861065 2.464000 3.824515 4.660412 4.748071 6.106574 6.039446 6.656352 1.531318 0.000000 C8Cl9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.1692999999999 AuxInfo=1/0/N:16,14,15,13,12,11,17,18,5,3,4,2,1,6,7,8,9,10/E:(2,3)(4,5)(10,11)(12,13)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,18.2/rA:18ClClClClClClClClClN2C3C3C3C3C3C3C3C/rB:;;;;;;;;;s10;s1s11;s2s11;s3s13;s4s12;s5s14s15;s6s10;s7s8s9s17;/rC:;;;;;;;;;;;;;;;;;; 0.3080003 0.1159423 0.0944367 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= 10440 NPrTT= 47340 LenC2= 7693 LenP2D= 21856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 233 233 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -4498.65353689179 -4498.22029560086 0.433241290924 -4498.73428500409 -0.513989403225 -4498.76855900490 -0.034274000805 -4498.83047744125 -0.061918436351 -4498.84262828133 -0.012150840081 -4498.84400238312 -0.001374101794 -4498.84411942180 -0.000117038679 -4498.84414061467 -0.000021192867 -4498.84414202970 -0.000001415030 -4498.84459773073 -0.000455701036 -4498.84459838465 -0.000000653912 -4498.84459807951 0.000000305137 -4498.84459852547 -0.000000445963 -4498.84459855716 -0.000000031685 -4498.84459856151 -0.000000004355 -4498.84459856196 -0.000000000444 -4498.84459856198 -0.000000000029 -4498.84459856207 -0.000000000082 -4498.84459856 19 4.485632824308e+03 -1.590714758532e+04 4.304662108347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428911. IVT= 212518 IEndB= 212518 NGot= 939524096 MDV= 431192198 LenX= 431192198 LenY= 431128253 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= 31878 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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=516222529. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.70D-14 1.75D-09 XBig12= 4.95D+02 1.04D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.70D-14 1.75D-09 XBig12= 1.18D+02 2.34D+00. 54 vectors produced by pass 2 Test12= 2.70D-14 1.75D-09 XBig12= 1.64D+00 2.02D-01. 54 vectors produced by pass 3 Test12= 2.70D-14 1.75D-09 XBig12= 5.03D-03 8.58D-03. 54 vectors produced by pass 4 Test12= 2.70D-14 1.75D-09 XBig12= 7.49D-06 3.44D-04. 37 vectors produced by pass 5 Test12= 2.70D-14 1.75D-09 XBig12= 6.03D-09 7.55D-06. 3 vectors produced by pass 6 Test12= 2.70D-14 1.75D-09 XBig12= 2.10D-12 1.27D-07. 2 vectors produced by pass 7 Test12= 2.70D-14 1.75D-09 XBig12= 3.36D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 312 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.845 -2.452 206.619 4.978 -1.398 114.758 424.378 -8.618 421.742 18.877 -11.577 236.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.800S Fri Nov 3 01:15:19 2017 -100.74775 -100.74764 -100.74671 -100.74667 -100.74570 -100.74401 -100.74383 -100.74344 -100.74256 -14.08657 -10.11509 -10.07316 -10.02287 -10.02278 -10.02268 -10.02224 -10.02195 -10.02107 -9.22625 -9.22614 -9.22545 -9.22531 -9.22442 -9.22281 -9.22263 -9.22223 -9.22103 -7.05327 -7.05317 -7.05255 -7.05197 -7.05095 -7.04945 -7.04928 -7.04888 -7.04678 -7.03786 -7.03776 -7.03752 -7.03742 -7.03721 -7.03675 -7.03655 -7.03641 -7.03627 -7.03546 -7.03464 -7.03447 -7.03407 -7.03369 -7.03360 -7.03351 -7.03312 -7.03253 -0.95763 -0.89663 -0.88029 -0.85359 -0.83797 -0.81277 -0.80544 -0.79890 -0.78841 -0.78578 -0.77848 -0.72783 -0.69537 -0.66775 -0.61481 -0.59131 -0.54864 -0.52385 -0.50970 -0.48013 -0.47782 -0.46410 -0.44624 -0.43790 -0.43766 -0.42957 -0.41184 -0.40774 -0.38013 -0.37147 -0.36808 -0.33068 -0.32840 -0.32478 -0.32405 -0.32058 -0.32041 -0.31648 -0.31377 -0.31068 -0.30799 -0.30381 -0.29785 -0.29643 -0.29355 -0.28628 -0.28200 -0.27944 -0.25015 -0.24277 -0.13912 -0.11501 -0.11269 -0.10140 -0.09459 -0.08459 -0.05737 -0.04085 -0.03487 -0.03230 -0.01104 0.01094 0.04204 0.09911 0.14135 0.16725 0.19680 0.20324 0.21257 0.22110 0.24328 0.25343 0.27478 0.29603 0.29855 0.31001 0.31143 0.32143 0.32339 0.32816 0.33250 0.33639 0.34723 0.36093 0.37103 0.37955 0.38774 0.39954 0.43343 0.44824 0.45664 0.46836 0.48262 0.49002 0.49336 0.51202 0.52125 0.52798 0.53934 0.57116 0.57754 0.58232 0.59799 0.60426 0.61363 0.62490 0.62872 0.63761 0.64489 0.65086 0.65352 0.66318 0.67093 0.68562 0.69180 0.70159 0.70679 0.71919 0.72500 0.73786 0.74352 0.75548 0.76514 0.77247 0.80035 0.80348 0.82995 0.86850 0.89021 0.89924 0.91979 0.93349 0.94054 0.95721 0.97459 1.00051 1.01044 1.07498 1.11543 1.14387 1.15957 1.21667 1.25878 1.37995 5.79989 5.80464 5.80981 5.81371 5.82390 5.82559 5.83144 5.83569 5.83746 5.84085 5.85475 5.85684 5.86025 5.86560 5.86797 5.86997 5.87301 5.87421 5.87677 5.87953 5.88808 5.89237 5.89355 5.90241 5.92131 5.93148 5.98195 8.49973 8.62576 8.66179 8.70421 8.75607 8.79491 8.84678 8.90918 8.93596 22.18277 22.33692 22.47234 22.49235 22.50125 22.59983 22.61566 22.73954 31.46740 217.36810 217.50902 217.53925 217.59001 217.64963 217.69903 217.76195 217.83062 217.85120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl Cl N C C C C C C C C 0.058778 0.061995 0.067180 0.066846 0.073258 0.039064 0.159559 0.145651 0.146329 0.079966 0.708109 -0.327550 -0.349629 -0.073991 -0.073759 -0.133107 0.011321 -0.660020 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl Cl N C C C C C C C C 0.058778 0.061995 0.067180 0.066846 0.073258 0.039064 0.159559 0.145651 0.146329 0.079966 0.708109 -0.327550 -0.349629 -0.073991 -0.073759 -0.133107 0.011321 -0.660020 0.00000 -2.28898908e-02 -4.14786891e-03 2.14367325e-02 2.52844884e+02 -2.45218237e+00 2.06618835e+02 4.97763703e+00 -1.39750335e+00 1.14758454e+02 -2.0162 -0.0026 -0.0010 0.0024 2.6677 4.1721 11.6408 24.0738 31.0872 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 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