Gaussian 09 GINC-KIMIK2071 CBGUSER 000252785 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.0517999999999 0 1 AuxInfo=1/0/N:16,12,4,11,10,13,7,6,15,14,8,9,5,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s5;s6;s7;s8;s9;s1s10s13;s2s11;s12s15;s4;s4;s10;s11;s12;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7570.inp" -scrdir="/scratch/" chk=000252785.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252785 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 15 16 14 15 9 24 25 6 7 17 18 6 8 9 10 8 11 12 13 14 19 15 20 16 21 14 22 16 23 1.7318 1.7279 1.3982 1.0119 1.0076 1.5112 1.5085 1.1079 1.1083 1.4267 1.4639 1.4076 1.3858 1.436 1.3818 1.3882 1.4237 1.4035 1.0857 1.407 1.0882 1.4072 1.0885 1.3856 1.0876 1.3908 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 24 6 6 6 7 7 17 6 6 8 4 4 5 4 4 8 5 5 7 3 3 5 6 6 14 7 7 15 8 8 16 9 9 14 1 1 10 2 2 11 12 12 15 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 25 7 17 18 17 18 18 8 9 9 5 10 10 8 11 11 7 12 12 5 13 13 14 19 19 15 20 20 16 21 21 14 22 22 10 13 13 11 16 16 15 23 23 118.0785 118.4005 114.3929 102.9694 111.8469 111.7574 112.0941 111.9287 106.3831 108.3462 119.6711 131.9826 110.358 127.5224 122.1187 110.071 128.6805 121.2484 108.2533 131.6821 120.0645 121.936 119.3707 118.6197 116.6482 122.1109 121.2408 117.1355 122.0545 120.8099 119.1501 121.358 119.49 119.2061 120.1959 120.5915 117.9181 118.3473 123.7337 118.1915 118.921 122.8875 119.5122 119.9545 120.5332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 24 24 25 25 7 7 17 17 18 18 6 6 17 17 18 18 8 8 9 9 6 6 9 9 6 6 8 8 4 4 5 5 4 4 11 11 4 4 8 8 5 5 7 7 3 3 5 5 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 2 2 11 11 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 5 13 5 13 5 10 5 10 5 10 8 11 8 11 8 11 4 10 4 10 7 12 7 12 3 13 3 13 14 19 14 19 5 12 5 12 15 20 15 20 16 21 16 21 14 22 14 22 1 13 1 13 2 16 2 16 15 23 15 23 1 10 1 10 12 23 12 23 18.4151 -164.7489 163.5578 -19.6062 -0.0112 179.633 -120.5535 59.0907 120.2897 -60.0662 0.2955 -179.8582 120.6682 -59.4855 -119.8876 59.9588 -0.2687 -179.9355 179.8163 0.1496 0.4545 -179.4237 -179.6449 0.4769 176.4507 -0.4083 -3.4407 179.7004 -179.6701 0.3781 -0.064 179.9842 -0.4689 179.426 179.6714 -0.4337 -179.7352 0.1877 0.096 -179.9811 -179.6632 0.8363 0.4705 -179.03 -176.3506 2.7215 0.5906 179.6628 179.9187 0.2635 -0.1291 -179.7843 -179.9006 0.1981 0.1754 -179.7258 -0.1861 179.9819 179.3238 -0.5081 179.8121 -0.5341 0.7436 -179.6025 179.9426 -0.2265 -0.1568 179.6741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6617 LenP2D= 22010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.06D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00794 0.00987 0.01353 0.01529 0.01639 0.01740 0.01822 0.01910 0.01997 0.02029 0.02061 0.02093 0.02112 0.02140 0.02145 0.02160 0.02177 0.02201 0.02223 0.04852 0.07107 0.08548 0.09289 0.14947 0.15998 0.16001 0.16001 0.16014 0.16067 0.16591 0.17245 0.22544 0.23500 0.23543 0.24307 0.24791 0.24890 0.25002 0.25033 0.25141 0.26643 0.30217 0.30505 0.31328 0.32494 0.32782 0.32834 0.34869 0.35051 0.35085 0.35239 0.36001 0.36159 0.37435 0.39192 0.41254 0.41818 0.43424 0.44100 0.45284 0.45653 0.46133 0.46472 0.46646 0.47803 0.49374 0.50024 0.50857 RFO step: Lambda=-1.24090285D-08. 1 2 0.00018646 0.00000004 0.00000042 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45495 3.45173 2.63003 1.91364 1.91995 2.87578 2.87185 2.09263 2.09263 2.69876 2.79327 2.70140 2.65424 2.70993 2.65129 2.67892 2.69753 2.66603 2.06467 2.66755 2.06766 2.67490 2.06798 2.65062 2.06880 2.66015 2.06693 2.12399 2.09850 2.06069 1.79773 1.95093 1.95100 1.95251 1.95278 1.86117 1.89498 2.08727 2.30094 1.92168 2.22199 2.13951 1.92238 2.23520 2.12561 1.88801 2.32228 2.07290 2.14145 2.07990 2.06183 2.03169 2.13552 2.11598 2.05544 2.12237 2.10538 2.09507 2.14480 2.04332 2.09320 2.09478 2.09520 2.07010 2.06021 2.15287 2.07481 2.07500 2.13338 2.08398 2.10321 2.09600 -0.00294 3.13842 -3.14114 0.00022 -0.00028 3.14123 -2.09927 1.04224 2.09906 -1.04261 -0.00002 -3.14126 2.09787 -1.04337 -2.09814 1.04381 0.00048 -3.14104 -3.14094 0.00073 -0.00048 3.14063 3.14090 -0.00116 3.14069 -0.00067 -0.00068 3.14114 3.14146 -0.00002 -0.00023 3.14148 0.00030 -3.14089 3.14157 0.00037 3.14117 -0.00033 -0.00003 -3.14153 -3.14149 -0.00063 -0.00041 3.14045 -3.14121 0.00022 0.00016 3.14158 3.14151 -0.00032 -0.00020 3.14116 3.14151 -0.00029 -0.00017 3.14122 0.00012 3.14158 -3.14079 0.00068 -3.14148 0.00036 0.00028 -3.14107 -3.14155 0.00017 0.00024 -3.14122 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00000 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00006 -0.00003 0.00002 0.00000 0.00056 0.00055 -0.00030 -0.00031 0.00000 0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00008 -0.00001 0.00010 0.00006 0.00017 0.00011 0.00012 0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00008 0.00002 -0.00007 0.00004 0.00004 0.00003 0.00003 -0.00006 0.00008 0.00006 0.00021 -0.00007 -0.00006 -0.00007 -0.00006 0.00003 0.00006 0.00001 0.00004 0.00000 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00014 -0.00012 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00007 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00006 0.00001 0.00002 0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00006 -0.00003 0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00043 -0.00011 -0.00028 0.00005 -0.00001 -0.00014 -0.00010 -0.00022 -0.00007 -0.00019 0.00007 0.00003 0.00016 0.00012 0.00012 0.00008 -0.00005 0.00007 -0.00005 0.00007 0.00010 0.00000 0.00009 -0.00001 0.00010 -0.00023 0.00010 -0.00023 0.00027 0.00004 0.00014 -0.00010 -0.00011 -0.00002 -0.00006 0.00002 -0.00001 0.00004 -0.00006 -0.00001 0.00014 0.00003 0.00003 -0.00008 -0.00013 -0.00012 0.00018 0.00019 -0.00013 -0.00019 0.00010 0.00004 0.00009 0.00005 0.00004 0.00000 -0.00004 -0.00007 0.00006 0.00002 -0.00003 0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00000 0.00004 0.00010 0.00010 0.00003 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00005 0.00001 0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00003 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00006 -0.00004 0.00007 -0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00005 -0.00006 0.00002 0.00004 -0.00001 -0.00008 0.00009 -0.00006 0.00004 0.00001 -0.00004 -0.00006 0.00010 -0.00004 -0.00007 0.00011 -0.00006 0.00005 0.00001 0.00012 0.00045 -0.00058 -0.00026 -0.00002 -0.00011 -0.00013 -0.00022 -0.00011 -0.00021 0.00007 0.00001 0.00017 0.00011 0.00014 0.00009 -0.00004 0.00005 -0.00010 -0.00001 0.00008 0.00010 0.00015 0.00017 0.00021 -0.00011 0.00013 -0.00019 0.00023 0.00002 0.00013 -0.00008 -0.00009 -0.00011 -0.00004 -0.00005 0.00003 0.00008 -0.00003 0.00001 0.00007 0.00012 0.00009 0.00013 -0.00020 -0.00018 0.00011 0.00013 -0.00010 -0.00013 0.00011 0.00008 0.00009 0.00008 0.00005 0.00004 -0.00004 -0.00005 -0.00008 -0.00010 -0.00002 0.00001 -0.00004 -0.00001 -0.00006 -0.00005 -0.00005 -0.00003 3.45505 3.45183 2.63006 1.91365 1.91995 2.87575 2.87181 2.09263 2.09264 2.69875 2.79332 2.70141 2.65428 2.70995 2.65132 2.67889 2.69755 2.66599 2.06464 2.66753 2.06763 2.67492 2.06796 2.65060 2.06878 2.66012 2.06690 2.12397 2.09855 2.06067 1.79773 1.95099 1.95096 1.95258 1.95272 1.86115 1.89495 2.08731 2.30092 1.92171 2.22198 2.13950 1.92239 2.23520 2.12559 1.88799 2.32225 2.07295 2.14145 2.07992 2.06182 2.03163 2.13552 2.11603 2.05537 2.12239 2.10542 2.09506 2.14472 2.04341 2.09314 2.09483 2.09522 2.07006 2.06015 2.15297 2.07477 2.07493 2.13349 2.08392 2.10326 2.09601 -0.00281 3.13887 3.14147 -0.00004 -0.00030 3.14111 -2.09940 1.04202 2.09895 -1.04282 0.00005 -3.14125 2.09805 -1.04325 -2.09799 1.04390 0.00044 -3.14098 -3.14104 0.00072 -0.00040 3.14073 3.14106 -0.00099 3.14089 -0.00078 -0.00055 3.14095 -3.14150 0.00000 -0.00010 3.14140 0.00021 -3.14100 3.14153 0.00032 3.14121 -0.00025 -0.00006 -3.14152 -3.14142 -0.00051 -0.00032 3.14059 -3.14141 0.00004 0.00027 -3.14147 3.14142 -0.00045 -0.00008 3.14124 -3.14159 -0.00020 -0.00013 3.14126 0.00007 3.14153 -3.14087 0.00058 -3.14150 0.00037 0.00024 -3.14108 3.14158 0.00013 0.00020 -3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001019 0.000186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.914295e-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 R26 R27 1 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 15 16 14 15 9 24 25 6 7 17 18 6 8 9 10 8 11 12 13 14 19 15 20 16 21 14 22 16 23 1.8283 1.8266 1.3918 1.0127 1.016 1.5218 1.5197 1.1074 1.1074 1.4281 1.4781 1.4295 1.4046 1.434 1.403 1.4176 1.4275 1.4108 1.0926 1.4116 1.0942 1.4155 1.0943 1.4026 1.0948 1.4077 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 24 6 6 6 7 7 17 6 6 8 4 4 5 4 4 8 5 5 7 3 3 5 6 6 14 7 7 15 8 8 16 9 9 14 1 1 10 2 2 11 12 12 15 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 25 7 17 18 17 18 18 8 9 9 5 10 10 8 11 11 7 12 12 5 13 13 14 19 19 15 20 20 16 21 21 14 22 22 10 13 13 11 16 16 15 23 23 121.6958 120.235 118.069 103.0025 111.7799 111.7839 111.8706 111.8863 106.6373 108.5743 119.5918 131.8339 110.104 127.3109 122.5851 110.1444 128.0672 121.7883 108.1748 133.0566 118.7686 122.6958 119.1697 118.1344 116.407 122.3562 121.2368 117.7678 121.6031 120.6291 120.0386 122.888 117.0734 119.9313 120.0223 120.0463 118.6082 118.0415 123.3503 118.8776 118.8887 122.2336 119.4031 120.505 120.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 24 24 25 25 7 7 17 17 18 18 6 6 17 17 18 18 8 8 9 9 6 6 9 9 6 6 8 8 4 4 5 5 4 4 11 11 4 4 8 8 5 5 7 7 3 3 5 5 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 2 2 11 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 5 13 5 13 5 10 5 10 5 10 8 11 8 11 8 11 4 10 4 10 7 12 7 12 3 13 3 13 14 19 14 19 5 12 5 12 15 20 15 20 16 21 16 21 14 22 14 22 1 13 1 13 2 16 2 16 15 23 15 23 1 10 1 10 12 23 12 -0.1682 179.8182 180.0261 0.0126 -0.0162 179.979 -120.2791 59.7161 120.2674 -59.7374 -0.0013 -179.981 120.1993 -59.7804 -120.2144 59.8058 0.0274 -179.9681 -179.9627 0.0419 -0.0278 179.9451 179.9606 -0.0666 179.9481 -0.0385 -0.0392 179.9742 -180.0079 -0.0011 -0.0132 179.9936 0.0175 -179.9599 179.9987 0.0214 179.9761 -0.019 -0.0016 -179.9966 -179.9942 -0.036 -0.0236 179.9346 -179.9782 0.0123 0.0089 -180.0006 179.9955 -0.0182 -0.0112 179.9751 -180.005 -0.0164 -0.0099 179.9787 0.0066 179.9994 -179.954 0.0388 -179.9933 0.0204 0.0162 -179.9701 180.0027 0.0099 0.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,10,13,7,6,15,14,8,9,5,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s5;s6;s7;s8;s9;s1s10s13;s2s11;s12s15;s4;s4;s10;s11;s12;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.253266 0.000000 5.115469 7.233554 0.000000 5.290451 5.300202 4.861333 0.000000 4.506028 5.934947 2.453244 2.412346 0.000000 3.963456 6.319076 3.744730 1.511219 1.426710 0.000000 6.320473 3.964797 4.492518 1.508502 2.349837 2.362756 0.000000 5.942811 4.496401 3.128691 2.413370 1.463873 2.343754 1.435965 0.000000 4.010083 7.087713 1.398184 3.739963 1.407607 2.450532 3.736369 2.623150 0.000000 2.691640 7.687053 4.257432 2.599131 2.461398 1.385836 3.722533 3.668362 2.860745 0.000000 7.686368 2.694836 5.574497 2.605876 3.664955 3.722987 1.381838 2.455637 5.005623 5.055177 0.000000 7.079322 4.001969 3.239034 3.724684 2.602459 3.709449 2.446714 1.388205 3.328606 4.989281 2.848333 0.000000 2.682867 8.353454 2.436111 4.294676 2.434808 2.795856 4.723491 3.857891 1.423746 2.459581 6.077229 4.724603 0.000000 1.731805 8.569253 3.694376 3.825658 2.774241 2.373816 4.678905 4.214154 2.423255 1.403481 6.058394 5.353491 1.385604 0.000000 8.571682 1.727884 5.588746 3.834396 4.209714 4.677436 2.379611 2.768569 5.366799 6.060000 1.406973 2.417224 6.625647 6.872013 0.000000 8.336329 2.691520 4.624218 4.285857 3.831205 4.698128 2.793110 2.410519 4.712815 6.058206 2.457439 1.407247 6.087490 6.604640 1.390809 0.000000 5.555616 5.581718 5.586656 1.107869 3.178126 2.181104 2.181774 3.183082 4.432260 2.960358 2.978320 4.426489 4.860747 4.248209 4.270245 4.867255 0.000000 5.563243 5.580802 5.561822 1.108299 3.175864 2.180319 2.180053 3.176681 4.431571 2.964776 2.978609 4.415573 4.865347 4.252926 4.266706 4.858614 1.774359 0.000000 2.841899 8.185248 5.342721 2.896857 3.454661 2.167676 4.269679 4.509232 3.946318 1.085689 5.496112 5.876793 3.437238 2.174630 6.649268 6.830444 3.003987 3.009875 0.000000 8.192183 2.842164 6.582479 2.913340 4.514103 4.282467 2.165548 3.454716 5.901093 5.505597 1.088151 3.936306 6.856153 6.656231 2.175311 3.437473 3.031829 3.036420 5.752131 0.000000 7.156565 4.853263 2.644058 4.577300 2.932725 4.257012 3.445118 2.164391 3.183012 5.393274 3.936681 1.088494 4.602142 5.481993 3.400516 2.161773 5.300211 5.283362 6.376497 5.024542 0.000000 2.823316 9.266520 2.671547 5.381814 3.424817 3.883198 5.755906 4.783166 2.183466 3.437211 7.089418 5.483317 1.087592 2.153275 7.542546 6.880611 5.932297 5.935045 4.323403 7.904920 5.177624 0.000000 9.244275 2.838646 5.124584 5.374764 4.751566 5.727926 3.882719 3.399253 5.460239 7.067549 3.439544 2.167799 6.872346 7.516118 2.159147 1.089755 5.941762 5.931124 7.877975 4.328702 2.487224 7.573043 0.000000 6.007160 6.525645 1.011875 4.934288 2.657000 4.069021 4.265269 2.833241 2.076207 4.836346 5.162164 2.546116 3.330602 4.489528 4.956789 3.857801 5.643187 5.689206 5.911406 6.220802 1.764861 3.655834 4.240208 0.000000 5.172048 8.163465 1.007624 5.741165 3.334453 4.520229 5.457065 4.105942 2.076151 4.815546 6.551188 4.164603 2.624404 3.997221 6.540581 5.523647 6.404639 6.453420 5.882593 7.556404 3.457986 2.443607 5.936954 1.697458 0.000000 1.3259509 0.1881718 0.1649709 -9.95805 -9.92283 -9.92163 -9.91949 -9.91874 -9.91764 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70538 -100.70216 -14.01895 -9.96172 -9.96024 -9.95805 -9.92283 -9.92163 -9.91949 -9.91874 -9.91764 -9.91660 -9.91608 -9.91221 -9.90914 -9.90273 -9.18661 -9.18333 -7.01183 -7.00855 -6.99853 -6.99798 -6.99530 -6.99471 -0.86164 -0.83345 -0.82289 -0.80389 -0.75933 -0.72420 -0.69970 -0.68452 -0.64294 -0.63923 -0.58119 -0.55277 -0.54412 -0.53080 -0.48905 -0.47620 -0.46019 -0.44676 -0.43247 -0.41507 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AuxInfo=1/0/N:16,12,4,11,10,13,7,6,15,14,8,9,5,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s5;s6;s7;s8;s9;s1s10s13;s2s11;s12s15;s4;s4;s10;s11;s12;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.527467 0.000000 5.204201 7.429636 0.000000 5.416118 5.424486 4.891380 0.000000 4.629899 6.092961 2.475865 2.418563 0.000000 4.082952 6.468503 3.762325 1.521797 1.428124 0.000000 6.457930 4.093613 4.526929 1.519718 2.358743 2.380355 0.000000 6.081858 4.642775 3.167961 2.422201 1.478135 2.359925 1.434032 0.000000 4.119915 7.267151 1.391752 3.768370 1.429518 2.469686 3.765792 2.654630 0.000000 2.793390 7.851321 4.282313 2.622951 2.484531 1.404565 3.757752 3.705583 2.891090 0.000000 7.842190 2.796326 5.638219 2.628174 3.699047 3.759242 1.403005 2.478830 5.060055 5.106707 0.000000 7.257538 4.115014 3.323930 3.754135 2.656262 3.758338 2.454154 1.417621 3.399550 5.062566 2.855813 0.000000 2.778696 8.528499 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2.926114 6.643400 2.925402 4.541598 4.308705 2.185062 3.476891 5.950509 5.542992 1.094158 3.949891 6.898021 6.701402 2.182572 3.456043 3.038855 3.039176 5.788513 0.000000 7.380718 4.940320 2.779660 4.633914 3.025285 4.342128 3.469245 2.211775 3.299306 5.509642 3.948970 1.094325 4.723658 5.613921 3.409943 2.147368 5.341125 5.342071 6.493284 5.042758 0.000000 2.888127 9.452103 2.666997 5.411552 3.449091 3.902394 5.789909 4.820433 2.190887 3.457402 7.147799 5.563893 1.094764 2.168787 7.628905 6.968278 5.962112 5.961751 4.350808 7.955326 5.308859 0.000000 9.438472 2.912658 5.237800 5.416511 4.820917 5.790909 3.910156 3.448390 5.549629 7.153561 3.452545 2.184438 6.962793 7.614603 2.172994 1.093770 5.969199 5.970035 7.963114 4.348787 2.468979 7.675283 0.000000 6.139611 6.734874 1.012656 5.005932 2.717537 4.130484 4.333008 2.901146 2.107945 4.907806 5.254197 2.638354 3.362436 4.549721 5.072162 3.961011 5.735816 5.734267 5.990813 6.315348 1.885470 3.678486 4.351088 0.000000 5.241252 8.400978 1.015996 5.803136 3.389438 4.564737 5.528594 4.182331 2.096012 4.855994 6.654100 4.286177 2.625116 4.020321 6.677955 5.658817 6.487689 6.486868 5.928631 7.656069 3.623290 2.422478 6.090442 1.739523 0.000000 1.3045541 0.1799670 0.1583073 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= 182 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6586 LenP2D= 21839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.31D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1474.47615139796 -1474.54613082232 -0.069979424356 -1474.71567381550 -0.169542993177 -1474.70371790439 0.011955911108 -1474.74753596094 -0.043818056547 -1474.75075838837 -0.003222427431 -1474.75082875954 -0.000070371176 -1474.75085012857 -0.000021369028 -1474.75085156084 -0.000001432274 -1474.75096097394 -0.000109413097 -1474.75096120880 -0.000000234859 -1474.75096103585 0.000000172946 -1474.75096129892 -0.000000263069 -1474.75096130691 -0.000000007988 -1474.75096130717 -0.000000000255 -1474.75096130720 -0.000000000034 -1474.75096130724 -0.000000000040 -1474.75096131 17 1.470190804024e+03 -5.828261598803e+03 1.707016101431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33703689e-02 -6.76143042e-01 3.07297527e-01 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 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.043361479 0.010563748 -0.000007029 0.045676904 0.007524435 0.000296070 0.004642333 0.003979744 0.006136714 -0.000156748 0.005910517 -0.000148777 0.002765864 0.011236550 -0.000813649 0.006275500 -0.002744525 0.000938225 -0.009907414 -0.004526659 -0.000040088 -0.011376408 0.013781824 -0.000138253 -0.007283048 -0.010707393 -0.003572227 -0.000654035 0.003332094 -0.000350564 0.003127550 0.000943551 -0.000056801 0.006759836 -0.010454527 0.000381049 0.010783070 -0.009390070 -0.000242939 0.019349823 0.000967558 0.000820177 -0.021264072 0.001668447 -0.000071368 -0.002907352 -0.012831545 -0.000077472 0.000076780 -0.000055672 -0.000150580 0.000090004 -0.000186208 0.000308804 -0.002235746 0.004502296 -0.000044972 0.001946883 0.003543019 0.000014381 0.003926838 -0.003882885 -0.000866546 -0.003428061 -0.003174488 -0.000144924 0.002981393 -0.001289588 -0.000012006 0.003468222 -0.001871380 -0.001309026 -0.009296638 -0.006838843 -0.000848198 0.045676904 0.009443462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1474.76369870202 -1474.76371912662 -0.000020424604 -1474.76376027971 -0.000041153084 -1474.76376003393 0.000000245776 -1474.76376044563 -0.000000411694 -1474.76376060891 -0.000000163284 -1474.76376065785 -0.000000048937 -1474.76376065794 -0.000000000089 -1474.76376065803 -0.000000000099 -1474.76376065800 0.000000000031 -1474.76376066 10 1.469368059225e+03 -5.788640098716e+03 1.687691023538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703470 -100.699904 -14.024393 -9.970025 -9.969449 -9.967036 -9.930410 -9.929047 -9.926921 -9.926029 -9.924950 -9.923710 -9.920275 -9.920203 -9.914775 -9.909495 -9.182492 -9.178954 -7.008205 -7.004639 -6.994535 -6.994227 -6.991032 -6.990684 -0.860155 -0.822074 -0.803723 -0.787366 -0.751408 -0.722274 -0.698205 -0.683862 -0.644089 -0.641176 -0.582052 -0.552714 -0.545852 -0.531575 -0.491491 -0.477911 -0.459908 -0.444368 -0.432026 -0.413846 -0.413444 -0.400402 -0.392025 -0.383136 -0.374554 -0.358364 -0.349112 -0.340691 -0.333254 -0.321850 -0.313986 -0.313147 -0.293518 -0.269719 -0.266964 -0.266374 -0.241412 -0.239163 -0.207603 -0.182055 -0.068095 -0.055647 -0.034227 -0.017519 -0.013971 -0.009564 0.037732 0.066898 0.075191 0.086114 0.097609 0.117151 0.126028 0.132971 0.135628 0.153177 0.160206 0.169030 0.179591 0.188317 0.196082 0.209827 0.213687 0.222861 0.245296 0.249275 0.255174 0.259107 0.265899 0.278012 0.288950 0.300872 0.305312 0.317770 0.329631 0.331947 0.334758 0.337895 0.350294 0.352582 0.367816 0.372057 0.375028 0.379174 0.384349 0.386971 0.396028 0.399774 0.416529 0.420453 0.433029 0.436878 0.451262 0.458818 0.468295 0.469640 0.500981 0.507547 0.524164 0.529953 0.539120 0.543826 0.563081 0.575388 0.576582 0.603623 0.616893 0.635971 0.641509 0.658943 0.676138 0.690924 0.699386 0.711757 0.736173 0.769352 0.774127 0.781040 0.793545 0.818851 0.829500 0.857639 0.907321 0.917588 0.938645 0.956016 0.964229 0.972567 0.993364 1.004482 1.065935 1.075879 1.093191 1.102309 1.126683 1.142532 1.165246 1.183350 1.223941 1.251419 1.290842 1.343731 1.357220 1.401493 1.443470 1.472869 5.875023 5.878885 5.907864 5.909497 5.912747 5.915046 8.804323 8.837690 22.243864 22.426473 22.508291 22.564890 22.571485 22.619095 22.644824 22.664503 22.698874 22.711610 22.737418 22.782946 22.807706 31.483049 217.705759 217.744324 137.016888 137.016881 22.046704 15.956462 15.956550 15.956549 15.953094 15.953106 15.954881 15.953321 15.954853 15.953563 15.955134 15.952305 15.953929 15.953511 21.398100 21.398067 20.479141 20.479134 20.497513 20.497507 20.497434 20.497468 1.815310 1.637542 2.006155 2.251958 2.251734 1.869603 1.888033 1.695066 1.937422 1.686312 1.598135 1.549139 1.495803 1.633652 1.339465 1.358683 1.533381 1.526669 1.474383 1.426567 0.898607 1.445249 1.744902 1.551771 1.429674 1.074145 1.119140 1.817512 1.633391 1.587194 1.540099 1.554100 1.609678 2.381537 1.644002 2.394863 1.835651 1.176721 1.505773 1.532912 1.583362 1.375204 1.540479 2.621701 2.629842 1.636893 1.442267 1.677007 1.239205 1.175429 1.083729 1.235718 1.908961 1.382843 1.393876 1.313616 1.070292 1.263011 1.435915 1.201067 1.648739 1.691578 1.283837 1.016182 1.541200 1.197335 1.764172 1.408308 1.637911 1.324089 1.140223 1.700239 1.794738 1.411660 1.657214 1.385106 1.511923 1.578863 2.127071 1.500330 2.081091 1.530710 1.971321 1.443698 2.446497 1.486776 2.293597 1.745735 2.742219 2.314509 2.559429 1.511058 2.455237 1.611241 1.561874 2.235646 2.084146 1.653735 2.352490 2.716958 1.731897 2.326099 2.188732 1.621729 2.617012 3.078076 2.988320 3.024623 2.512178 2.668122 3.491916 3.200905 3.172220 2.417251 2.615679 2.395469 2.723716 2.634138 2.716247 2.835455 2.769050 2.614423 2.684844 2.987155 2.819620 2.837676 2.922281 3.071994 3.037958 3.039803 2.940169 3.078517 2.603088 3.286419 2.768083 3.514841 3.082983 2.926563 2.998848 2.746524 2.971997 2.980746 2.984754 3.062715 3.314719 2.988147 16.519324 16.519171 16.518639 16.575754 16.545809 16.549785 34.858776 34.878162 57.411453 57.405497 57.409283 57.403520 57.413329 57.412596 57.412467 57.396964 57.385556 57.401721 57.397877 57.385836 57.382339 80.070753 561.915460 561.956842 1.469368059225D+03 PT1850S 2018-02-15T17:55:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.029542 -0.020094 -0.655439 -0.704707 0.000130 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|25 H 1S|2S 0.74383 1.22403 0.97460 1.01028 1.08707 0.92923 1.78312 1.80204 1.80244 0.22887 0.22738 0.22796 0.67290 0.91412 0.91258 0.59816 0.95003 0.98545 0.74383 1.22402 0.97460 1.01030 1.08755 0.92759 1.78249 1.80259 1.80248 0.22890 0.22733 0.22794 0.66519 0.92129 0.91338 0.58202 0.95927 0.98405 1.15902 0.83141 0.81082 0.75808 0.98689 0.95070 1.22010 0.22989 0.18879 0.56361 1.17420 0.81413 0.72045 0.69576 0.85804 0.91372 0.93428 0.18950 0.15095 0.24627 1.17424 0.81378 0.74237 0.47344 0.89108 0.90898 0.83813 -0.07542 -0.01941 0.24095 1.17440 0.81375 0.75518 0.42809 0.91902 0.90077 0.76060 -0.09615 -0.19207 0.21359 1.17439 0.81377 0.75438 0.42980 0.91882 0.89914 0.76476 -0.09399 -0.14709 0.21250 1.17435 0.81375 0.75258 0.45384 0.90692 0.91831 0.77992 -0.09023 -0.16711 0.21401 1.17440 0.81393 0.76428 0.33446 0.94123 0.83849 0.78424 -0.17551 -0.04580 0.17978 1.17427 0.81405 0.73989 0.56504 0.90204 0.93252 0.81815 0.07910 0.20696 0.24603 1.17432 0.81399 0.74601 0.57217 0.91605 0.93628 0.78300 0.05153 0.18464 0.22906 1.17435 0.81404 0.74830 0.53956 0.91073 0.92730 0.78277 0.03841 0.14723 0.26579 1.17426 0.81412 0.74044 0.54057 0.90465 0.91050 0.83584 0.10293 0.13684 0.26229 1.17452 0.81394 0.75247 0.63740 0.75445 0.94700 0.82381 -0.04702 -0.04214 0.24970 1.17450 0.81398 0.74971 0.64286 0.74964 0.94764 0.83481 -0.04461 -0.02195 0.25374 1.17437 0.81408 0.75117 0.52979 0.92632 0.91522 0.77590 0.08525 0.04930 0.23299 0.50443 0.24533 0.50443 0.24532 0.51183 0.22024 0.51185 0.22013 0.52238 0.27277 0.51082 0.24596 0.51176 0.23496 0.49736 0.18842 0.49456 0.18942 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.074081 -0.064834 -0.699319 -0.697301 0.011858 0.322824 0.273526 0.243651 0.390521 -0.478027 -0.407059 -0.348487 -0.422447 -0.064130 -0.100320 -0.254397 0.250242 0.250250 0.267932 0.268018 0.204850 0.243218 0.253284 0.314213 0.316016 0.00000 -3.11893542e-02 -8.74949296e-01 8.02693160e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0793 -2.2239 0.0204 2.2254 -127.8860 -83.7619 -111.8388 4.6910 -0.0407 -0.3567 -20.0571 24.0670 -4.0099 4.6910 -0.0407 -0.3567 -12.4196 -55.4388 -4.4107 -9.8415 -46.0934 -1.1446 0.1702 -1.6929 -0.5582 0.1587 -7294.8494 -907.1619 -129.1428 81.1358 0.2244 82.9839 2.2519 0.8355 6.5769 -1192.9287 -1184.5179 -225.9119 -0.5714 -0.4872 8.6915 0 -1474.7637607 7.089E-9 1.546E-5 -14.9119645,17.8932363,-2.9812718,3.4876604,-0.0302958,-0.2651813 C01 [X(C13H9Cl2N1)] -0.0311894 -0.8749493 0.0080269 @ -0.000010875 -0.000001901 0.000000494 0.000007940 0.000004124 0.000001461 -0.000009154 -0.000008209 0.000001112 -0.000003012 -0.000018483 0.000020768 -0.000032217 0.000004766 0.000005105 0.000030456 -0.000007437 -0.000004755 -0.000021906 0.000019313 -0.000003355 0.000034904 -0.000018886 0.000003161 0.000017389 0.000006289 -0.000022722 -0.000038053 0.000016640 -0.000007236 0.000024391 0.000024285 -0.000002185 -0.000011114 0.000000929 0.000000390 -0.000036395 -0.000008165 0.000004463 0.000048908 -0.000010146 0.000008473 -0.000042988 -0.000017783 -0.000000146 0.000035790 0.000006785 -0.000001960 -0.000002657 0.000007384 -0.000001611 -0.000000146 0.000000812 -0.000001721 0.000004518 -0.000009881 0.000004829 -0.000006016 -0.000007085 0.000001895 -0.000008854 0.000009066 -0.000004871 0.000007508 0.000005046 0.000000071 -0.000001958 0.000010256 -0.000001269 0.000004303 -0.000002484 -0.000001956 0.000009239 -0.000005235 0.000001563 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,10,13,7,6,15,14,8,9,5,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s5;s6;s7;s8;s9;s1s10s13;s2s11;s12s15;s4;s4;s10;s11;s12;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000252785 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0517999999999 0 1 AuxInfo=1/0/N:16,12,4,11,10,13,7,6,15,14,8,9,5,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s5;s6;s7;s8;s9;s1s10s13;s2s11;s12s15;s4;s4;s10;s11;s12;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8157.inp" -scrdir="/scratch/" chk=000252785-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252785 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 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 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| 0.000059 0.000016 0.008001 0.001485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.561135e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.8172795646 194 444 194 64 64 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,10,13,7,6,15,14,8,9,5,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s5;s6;s7;s8;s9;s1s10s13;s2s11;s12s15;s4;s4;s10;s11;s12;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.527466 0.000000 5.204201 7.429636 0.000000 5.416118 5.424486 4.891381 0.000000 4.629898 6.092961 2.475866 2.418563 0.000000 4.082951 6.468503 3.762325 1.521797 1.428123 0.000000 6.457930 4.093613 4.526929 1.519718 2.358742 2.380356 0.000000 6.081857 4.642775 3.167961 2.422201 1.478135 2.359924 1.434033 0.000000 4.119914 7.267151 1.391753 3.768370 1.429518 2.469685 3.765792 2.654629 0.000000 2.793390 7.851320 4.282313 2.622951 2.484530 1.404565 3.757752 3.705583 2.891089 0.000000 7.842189 2.796327 5.638219 2.628174 3.699047 3.759242 1.403005 2.478830 5.060055 5.106707 0.000000 7.257538 4.115014 3.323930 3.754135 2.656262 3.758338 2.454154 1.417621 3.399551 5.062566 2.855813 0.000000 2.778696 8.528499 2.431309 4.317158 2.450643 2.807915 4.750023 3.887045 1.427471 2.476600 6.127367 4.796236 0.000000 1.828280 8.747409 3.712234 3.853464 2.801777 2.392851 4.716676 4.255879 2.450135 1.410800 6.116268 5.436557 1.402646 0.000000 8.751576 1.826575 5.685404 3.868678 4.269457 4.732217 2.409654 2.816242 5.447263 6.132225 1.411607 2.437571 6.702061 6.954589 0.000000 8.520585 2.793273 4.720027 4.323347 3.891707 4.754599 2.816533 2.454030 4.791207 6.136180 2.468598 1.415497 6.165412 6.692324 1.407693 0.000000 5.679831 5.689427 5.601794 1.107372 3.181254 2.189223 2.188519 3.185352 4.458250 2.982902 2.993061 4.443817 4.884339 4.275806 4.292293 4.891991 0.000000 5.680013 5.689974 5.601138 1.107374 3.181218 2.189274 2.188715 3.185606 4.457914 2.983089 2.993451 4.444444 4.884112 4.275867 4.292846 4.892696 1.776161 0.000000 2.930621 8.342436 5.374560 2.925866 3.482790 2.192965 4.309983 4.550262 3.983556 1.092576 5.548568 5.951232 3.462493 2.186951 6.719446 6.908507 3.033804 3.034106 0.000000 8.332507 2.926113 6.643400 2.925402 4.541598 4.308705 2.185062 3.476891 5.950508 5.542992 1.094158 3.949890 6.898021 6.701402 2.182571 3.456042 3.038855 3.039176 5.788513 0.000000 7.380718 4.940321 2.779660 4.633914 3.025285 4.342128 3.469245 2.211775 3.299306 5.509642 3.948970 1.094326 4.723658 5.613920 3.409944 2.147369 5.341125 5.342071 6.493284 5.042759 0.000000 2.888127 9.452102 2.666997 5.411552 3.449091 3.902394 5.789909 4.820433 2.190886 3.457401 7.147798 5.563893 1.094764 2.168788 7.628905 6.968278 5.962112 5.961751 4.350809 7.955326 5.308859 0.000000 9.438472 2.912658 5.237800 5.416511 4.820917 5.790909 3.910156 3.448391 5.549630 7.153562 3.452545 2.184438 6.962793 7.614603 2.172994 1.093770 5.969199 5.970035 7.963115 4.348787 2.468980 7.675283 0.000000 6.139610 6.734874 1.012656 5.005932 2.717537 4.130483 4.333007 2.901145 2.107945 4.907806 5.254197 2.638355 3.362436 4.549721 5.072162 3.961012 5.735815 5.734266 5.990813 6.315348 1.885470 3.678486 4.351088 0.000000 5.241252 8.400978 1.015995 5.803136 3.389438 4.564737 5.528593 4.182330 2.096012 4.855994 6.654100 4.286177 2.625115 4.020321 6.677955 5.658817 6.487688 6.486868 5.928631 7.656068 3.623290 2.422478 6.090442 1.739523 0.000000 C13H9Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0517999999999 AuxInfo=1/0/N:16,12,4,11,10,13,7,6,15,14,8,9,5,2,1,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s3s5;s6;s7;s8;s9;s1s10s13;s2s11;s12s15;s4;s4;s10;s11;s12;s13;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3045540 0.1799670 0.1583073 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= 7503 NPrTT= 37489 LenC2= 6586 LenP2D= 21839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.31D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1474.51280099746 -1474.57096764353 -0.058166646073 -1474.73195189997 -0.160984256433 -1474.71832165937 0.013630240596 -1474.75867875745 -0.040357098074 -1474.76362566629 -0.004946908843 -1474.76370195440 -0.000076288115 -1474.76373019280 -0.000028238397 -1474.76373143426 -0.000001241460 -1474.76376384746 -0.000032413200 -1474.76376392051 -0.000000073052 -1474.76376379945 0.000000121062 -1474.76376413485 -0.000000335401 -1474.76376414752 -0.000000012664 -1474.76376414789 -0.000000000377 -1474.76376414789 -0.000000000003 -1474.76376414795 -0.000000000055 -1474.76376415 17 1.469368029826e+03 -5.788640043508e+03 1.687690969970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613040. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.07D-14 1.28D-09 XBig12= 7.38D+02 1.89D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.07D-14 1.28D-09 XBig12= 8.73D+01 1.80D+00. 75 vectors produced by pass 2 Test12= 1.07D-14 1.28D-09 XBig12= 8.14D-01 1.67D-01. 75 vectors produced by pass 3 Test12= 1.07D-14 1.28D-09 XBig12= 1.35D-03 5.82D-03. 64 vectors produced by pass 4 Test12= 1.07D-14 1.28D-09 XBig12= 2.36D-07 4.74D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.28D-09 XBig12= 2.31D-11 5.41D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.28D-09 XBig12= 3.64D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.568 1.431 169.795 0.001 -0.015 65.523 534.371 6.147 378.176 0.006 -0.058 99.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.400S 2018-02-15T18:01:00.000+01:00 -100.70347 -100.69991 -14.02439 -9.97003 -9.96945 -9.96704 -9.93041 -9.92905 -9.92692 -9.92603 -9.92495 -9.92371 -9.92028 -9.92020 -9.91478 -9.90950 -9.18249 -9.17896 -7.00820 -7.00464 -6.99453 -6.99423 -6.99103 -6.99069 -0.86016 -0.82207 -0.80372 -0.78737 -0.75141 -0.72227 -0.69821 -0.68386 -0.64409 -0.64118 -0.58205 -0.55271 -0.54585 -0.53158 -0.49149 -0.47791 -0.45991 -0.44437 -0.43203 -0.41385 -0.41344 -0.40040 -0.39203 -0.38314 -0.37455 -0.35836 -0.34911 -0.34069 -0.33325 -0.32185 -0.31399 -0.31315 -0.29352 -0.26972 -0.26696 -0.26637 -0.24141 -0.23916 -0.20760 -0.18206 -0.06810 -0.05565 -0.03423 -0.01752 -0.01397 -0.00956 0.03773 0.06690 0.07519 0.08611 0.09761 0.11715 0.12603 0.13297 0.13563 0.15318 0.16020 0.16903 0.17959 0.18832 0.19608 0.20983 0.21369 0.22285 0.24530 0.24927 0.25517 0.25911 0.26590 0.27800 0.28895 0.30087 0.30531 0.31777 0.32963 0.33195 0.33476 0.33789 0.35029 0.35258 0.36781 0.37206 0.37502 0.37918 0.38435 0.38697 0.39603 0.39976 0.41653 0.42045 0.43303 0.43688 0.45126 0.45882 0.46829 0.46964 0.50098 0.50755 0.52416 0.52995 0.53912 0.54382 0.56308 0.57539 0.57658 0.60362 0.61689 0.63597 0.64151 0.65894 0.67614 0.69092 0.69938 0.71176 0.73617 0.76935 0.77412 0.78104 0.79355 0.81884 0.82950 0.85764 0.90732 0.91759 0.93864 0.95602 0.96422 0.97257 0.99336 1.00448 1.06593 1.07587 1.09319 1.10231 1.12668 1.14253 1.16525 1.18335 1.22394 1.25142 1.29084 1.34373 1.35722 1.40149 1.44347 1.47287 5.87502 5.87888 5.90786 5.90950 5.91274 5.91505 8.80432 8.83769 22.24386 22.42647 22.50829 22.56489 22.57148 22.61909 22.64482 22.66450 22.69887 22.71161 22.73742 22.78294 22.80771 31.48305 217.70576 217.74432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N C C C C C C C C C C C C C H H H H H H H H H -0.074089 -0.064833 -0.699309 -0.697294 0.011873 0.322807 0.273488 0.243653 0.390507 -0.478027 -0.407060 -0.348479 -0.422451 -0.064112 -0.100313 -0.254393 0.250243 0.250252 0.267933 0.268020 0.204854 0.243220 0.253284 0.314211 0.316015 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 Cl Cl N C C C C C C C C C C C C C -0.074089 -0.064833 -0.069083 -0.196798 0.011873 0.322807 0.273488 0.243653 0.390507 -0.210094 -0.139040 -0.143625 -0.179231 -0.064112 -0.100313 -0.001109 0.00000 -2.36850041e-02 8.75197953e-01 2.56003431e-03 2.99568035e+02 1.43056830e+00 1.69795287e+02 8.93574949e-04 -1.53121708e-02 6.55233274e+01 -0.0016 0.0015 0.0028 3.6300 4.3634 14.2697 39.4233 62.4756 123.2630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4080 62.4595 123.2625 137.5730 196.9606 220.2387 228.8012 236.2838 240.4615 286.0510 308.0469 375.4563 375.9343 396.7809 410.2959 433.8126 493.4447 495.7789 540.7361 563.5544 565.4666 580.3097 589.2956 669.7527 695.5597 708.7732 747.7594 799.6789 832.0728 841.3010 845.9588 854.6382 876.5088 923.9733 956.0563 986.8767 1003.0757 1060.5535 1073.1328 1102.7041 1128.8666 1137.2284 1181.8629 1201.7818 1224.2531 1270.3994 1284.7533 1319.5991 1369.1653 1400.4868 1418.7573 1429.8703 1441.2965 1456.9028 1477.4713 1579.5133 1597.4614 1607.5004 1610.4983 1645.0070 2988.3486 3033.5146 3142.4730 3151.9910 3156.5293 3171.0867 3171.2874 3579.9128 3726.0842 7.4366 4.2983 12.8076 6.7204 3.7535 7.9759 2.6672 10.4926 3.3268 5.3930 1.3652 6.3145 3.0050 6.5251 1.5283 2.1006 6.4814 3.0672 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