Gaussian 09 GINC-KIMIK2077 CBGUSER 000149253 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.09539999999987 0 1 AuxInfo=1/0/N:15,10,11,12,13,8,9,5,6,7,14,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClSNCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8633.inp" -scrdir="/scratch/" chk=000149253.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149253 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 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R28 R29 R30 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 8 9 14 15 5 6 7 8 16 17 9 18 19 10 11 20 21 22 23 12 24 13 25 14 26 14 27 28 29 30 1.7813 1.7813 1.7824 1.815 1.4493 1.4496 1.4103 1.5207 1.0969 1.0984 1.5206 1.099 1.0957 1.3948 1.395 1.0926 1.0927 1.094 1.0925 1.3949 1.0842 1.395 1.084 1.3949 1.0872 1.395 1.0873 1.0934 1.093 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 14 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 10 1 1 1 5 5 20 2 2 2 6 6 22 7 7 12 7 7 13 10 10 14 11 11 14 3 3 12 3 3 3 28 28 29 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 11 11 5 20 21 20 21 21 6 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 28 29 30 29 30 30 101.7292 119.1486 120.4279 120.4204 111.0251 111.9477 109.5817 112.1992 107.9395 103.8069 111.0186 108.8802 113.2765 107.7664 112.4368 102.9606 120.006 119.9859 120.0079 111.4223 106.6028 106.9979 111.3726 112.8403 107.2676 111.4244 107.3804 106.5927 111.7447 111.5341 107.9076 119.9938 123.6739 116.3315 119.9984 123.7933 116.1949 120.0097 118.7529 121.2361 119.9925 119.0093 120.9974 119.9949 120.0071 119.9977 110.3574 110.7737 109.0922 109.4597 108.6348 108.4715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 11 11 4 4 10 10 7 7 24 24 7 7 25 25 10 10 26 26 11 11 27 27 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 28 29 30 8 16 17 8 16 17 9 18 19 9 18 19 10 11 10 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 12 59.9966 -119.7943 55.4919 -65.894 174.7729 100.4142 -133.3371 -18.7272 -80.2195 46.0292 160.6391 -90.8584 27.6234 141.5241 89.7753 -151.7429 -37.8422 -0.0093 179.8147 179.3489 -0.8271 179.6355 -61.4732 59.2376 53.5262 172.4176 -66.8717 -60.2424 58.6489 179.3597 179.6357 -60.2335 60.6481 60.4834 -179.3858 -58.5041 -52.2912 67.8395 -171.2788 179.8245 -0.5142 0.0005 179.6618 -179.8155 -1.2012 0.0085 178.6228 -0.0097 179.5702 -179.6952 -0.1153 -0.0084 179.6584 -178.7249 0.9418 -179.7811 0.0099 0.6496 -179.5594 179.7901 -0.0008 0.1301 -179.6608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7603 LenP2D= 23988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00250 0.00488 0.00493 0.00947 0.01045 0.01178 0.01808 0.01991 0.02049 0.02074 0.02144 0.02156 0.02162 0.02171 0.02247 0.02601 0.04351 0.04580 0.04844 0.05459 0.05482 0.05651 0.05838 0.05856 0.09307 0.09437 0.09836 0.10286 0.12839 0.13141 0.13934 0.14906 0.15930 0.15998 0.16002 0.16016 0.16087 0.16096 0.16107 0.16151 0.16372 0.19319 0.21056 0.22014 0.22273 0.22353 0.22620 0.23025 0.23342 0.24695 0.24817 0.25005 0.25722 0.26057 0.27518 0.27652 0.29656 0.30494 0.33836 0.34060 0.34136 0.34280 0.34432 0.34446 0.34497 0.34521 0.34554 0.34605 0.34950 0.35128 0.35211 0.35305 0.35614 0.37846 0.38754 0.41397 0.42552 0.44198 0.44963 0.46212 0.46780 0.49949 0.51634 RFO step: Lambda=-1.78417331D-08. 1 2 0.00087629 0.00000034 0.00000023 0.00000002 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 R28 R29 R30 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 A46 A47 A48 A49 A50 A51 A52 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 3.57387 3.57369 3.48463 3.58164 2.78364 2.78310 2.67515 2.91371 2.08869 2.08581 2.91396 2.08606 2.08859 2.70185 2.70175 2.07868 2.07779 2.07795 2.07875 2.66208 2.06701 2.66216 2.06701 2.67137 2.06985 2.67130 2.06985 2.08002 2.08001 2.08205 1.74218 2.06427 2.10933 2.10947 1.95314 1.93086 1.90179 1.91184 1.90310 1.86057 1.95385 1.90299 1.92923 1.90303 1.91122 1.86099 2.11658 2.11587 2.05065 1.90639 1.84406 1.84741 1.96444 1.96358 1.93009 1.90536 1.84815 1.84427 1.96378 1.96478 1.92963 2.11112 2.11149 2.06050 2.11136 2.11079 2.06097 2.11200 2.08605 2.08512 2.11176 2.08615 2.08526 2.10648 2.10690 2.06933 1.91955 1.91978 1.85539 1.92791 1.92000 1.91996 1.58343 -1.59183 1.06139 -1.06581 3.13934 1.73338 -2.41261 -0.37258 -1.42460 0.71259 2.75262 -1.71948 0.38766 2.42798 1.43851 -2.73754 -0.69722 -0.00735 -3.13490 3.11743 -0.01012 3.07620 -1.16455 1.03013 0.92820 2.97064 -1.11787 -1.10179 0.94065 3.13533 -3.07511 -1.02866 1.16583 1.10097 -3.13576 -0.94127 -0.92914 1.11731 -2.97139 -3.11083 0.01719 0.01723 -3.13794 3.11082 -0.01860 -0.01724 3.13652 -0.01154 3.12299 -3.13994 -0.00541 0.01155 -3.12376 3.14132 0.00601 3.11373 0.00510 -0.02080 -3.12944 -3.11372 -0.00510 0.02158 3.13021 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 0.00009 0.00001 0.00009 0.00001 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00006 -0.00003 0.00004 0.00002 0.00006 -0.00005 -0.00004 -0.00004 0.00003 0.00003 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00012 -0.00001 0.00005 0.00005 0.00002 0.00102 0.00096 -0.00022 -0.00021 -0.00017 -0.00019 -0.00020 -0.00016 -0.00012 -0.00013 -0.00010 -0.00011 -0.00018 -0.00014 -0.00018 -0.00025 -0.00020 0.00016 0.00011 0.00023 0.00018 -0.00007 -0.00015 -0.00002 -0.00006 -0.00014 -0.00001 -0.00008 -0.00015 -0.00003 0.00007 0.00001 0.00014 0.00012 0.00007 0.00019 0.00011 0.00005 0.00018 -0.00005 0.00005 0.00000 0.00010 0.00000 0.00004 -0.00005 0.00000 0.00003 0.00000 -0.00006 -0.00009 0.00006 0.00004 0.00001 0.00000 -0.00009 -0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00006 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00015 -0.00003 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00001 0.00005 0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00007 0.00000 -0.00002 0.00002 0.00011 -0.00011 0.00000 -0.00007 0.00011 -0.00014 0.00007 0.00001 0.00001 -0.00032 -0.00048 0.00089 0.00077 0.00078 -0.00049 -0.00046 -0.00046 -0.00034 -0.00031 -0.00031 -0.00013 -0.00018 -0.00018 -0.00028 -0.00033 -0.00033 0.00018 0.00040 0.00034 0.00055 -0.00008 -0.00011 -0.00008 -0.00009 -0.00012 -0.00009 -0.00010 -0.00013 -0.00010 0.00020 0.00019 0.00021 0.00029 0.00027 0.00030 0.00023 0.00022 0.00025 0.00016 0.00015 -0.00005 -0.00005 -0.00012 -0.00005 0.00009 0.00016 0.00002 0.00009 0.00002 0.00009 -0.00010 -0.00004 -0.00016 -0.00010 -0.00018 -0.00002 -0.00026 -0.00009 0.00022 0.00006 0.00016 0.00000 0.00010 0.00008 -0.00003 0.00013 -0.00002 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00021 -0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00005 -0.00007 0.00005 -0.00003 0.00005 0.00004 0.00004 -0.00001 -0.00004 -0.00005 -0.00008 -0.00003 0.00004 0.00003 0.00008 -0.00004 -0.00005 -0.00006 0.00002 0.00003 0.00008 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00006 0.00010 -0.00001 -0.00001 0.00003 0.00007 -0.00011 0.00003 -0.00006 -0.00001 -0.00015 0.00012 0.00006 0.00004 0.00071 0.00048 0.00067 0.00056 0.00061 -0.00067 -0.00066 -0.00062 -0.00045 -0.00044 -0.00041 -0.00024 -0.00036 -0.00032 -0.00046 -0.00058 -0.00054 0.00034 0.00051 0.00057 0.00073 -0.00016 -0.00026 -0.00010 -0.00015 -0.00026 -0.00010 -0.00018 -0.00029 -0.00013 0.00027 0.00020 0.00035 0.00041 0.00034 0.00049 0.00034 0.00027 0.00043 0.00011 0.00020 -0.00005 0.00004 -0.00011 0.00000 0.00005 0.00016 0.00005 0.00009 -0.00004 0.00000 -0.00004 0.00001 -0.00015 -0.00010 -0.00027 -0.00004 -0.00031 -0.00008 0.00026 0.00004 0.00021 -0.00001 3.57397 3.57377 3.48460 3.58177 2.78363 2.78312 2.67512 2.91375 2.08866 2.08580 2.91399 2.08603 2.08857 2.70183 2.70176 2.07866 2.07777 2.07793 2.07873 2.66209 2.06700 2.66214 2.06700 2.67131 2.06983 2.67130 2.06984 2.07999 2.07999 2.08202 1.74239 2.06422 2.10940 2.10945 1.95314 1.93085 1.90179 1.91186 1.90306 1.86060 1.95380 1.90292 1.92928 1.90300 1.91128 1.86104 2.11662 2.11586 2.05062 1.90634 1.84398 1.84738 1.96448 1.96361 1.93016 1.90533 1.84810 1.84421 1.96380 1.96481 1.92971 2.11116 2.11147 2.06048 2.11137 2.11079 2.06096 2.11197 2.08598 2.08521 2.11175 2.08613 2.08528 2.10655 2.10680 2.06936 1.91949 1.91977 1.85524 1.92803 1.92005 1.92000 1.58414 -1.59135 1.06205 -1.06525 3.13995 1.73271 -2.41327 -0.37320 -1.42506 0.71215 2.75222 -1.71972 0.38730 2.42766 1.43805 -2.73812 -0.69776 -0.00700 -3.13439 3.11799 -0.00939 3.07604 -1.16481 1.03003 0.92805 2.97038 -1.11797 -1.10197 0.94037 3.13520 -3.07484 -1.02846 1.16618 1.10138 -3.13542 -0.94078 -0.92880 1.11758 -2.97096 -3.11072 0.01739 0.01718 -3.13789 3.11071 -0.01860 -0.01719 3.13668 -0.01149 3.12308 -3.13999 -0.00541 0.01151 -3.12375 3.14117 0.00591 3.11346 0.00506 -0.02111 -3.12952 -3.11346 -0.00506 0.02180 3.13020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.003597 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.876625e-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 R28 R29 R30 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 8 9 14 15 5 6 7 8 16 17 9 18 19 10 11 20 21 22 23 12 24 13 25 14 26 14 27 28 29 30 1.8912 1.8911 1.844 1.8953 1.473 1.4728 1.4156 1.5419 1.1053 1.1038 1.542 1.1039 1.1052 1.4298 1.4297 1.1 1.0995 1.0996 1.1 1.4087 1.0938 1.4088 1.0938 1.4136 1.0953 1.4136 1.0953 1.1007 1.1007 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 14 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 10 1 1 1 5 5 20 2 2 2 6 6 22 7 7 12 7 7 13 10 10 14 11 11 14 3 3 12 3 3 3 28 28 29 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 11 11 5 20 21 20 21 21 6 22 23 22 23 23 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 28 29 30 29 30 30 99.8195 118.2737 120.8559 120.8637 111.9068 110.6299 108.9647 109.5404 109.0396 106.6027 111.9474 109.0331 110.5366 109.0359 109.505 106.6271 121.271 121.2304 117.4939 109.2281 105.6571 105.8486 112.554 112.505 110.5859 109.1694 105.8914 105.669 112.5163 112.5737 110.5594 120.9584 120.9794 118.0578 120.9718 120.9395 118.0851 121.0087 119.5217 119.4683 120.9952 119.5273 119.4765 120.6923 120.7165 118.5638 109.9823 109.9952 106.306 110.4611 110.0079 110.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 11 11 4 4 10 10 7 7 24 24 7 7 25 25 10 10 26 26 11 11 27 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 28 29 30 8 16 17 8 16 17 9 18 19 9 18 19 10 11 10 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 90.7241 -91.2051 60.813 -61.0667 179.871 99.3154 -138.2324 -21.3472 -81.6237 40.8285 157.7137 -98.5187 22.2111 139.113 82.4205 -156.8497 -39.9478 -0.4211 -179.6165 178.6154 -0.58 176.2532 -66.7235 59.0221 53.1819 170.2052 -64.0492 -63.1278 53.8955 179.6411 -176.1907 -58.9376 66.7972 63.0812 -179.6658 -53.931 -53.2359 64.0172 -170.248 -178.2372 0.985 0.9873 -179.7906 178.2371 -1.0658 -0.9877 179.7094 -0.6612 178.9341 -179.9055 -0.3102 0.6618 -178.978 179.9841 0.3443 178.4035 0.292 -1.192 -179.3036 -178.4033 -0.2922 1.2367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 249.09539999999987 AuxInfo=1/0/N:15,10,11,12,13,8,9,5,6,7,14,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClSNCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.657891 0.000000 8.503886 8.658838 0.000000 4.038473 4.038646 5.982479 0.000000 2.732058 4.875484 6.831844 1.449330 0.000000 4.942105 2.732061 6.831750 1.449574 2.499686 0.000000 4.803675 4.868718 4.572232 1.410255 2.481872 2.481992 0.000000 1.781269 5.231911 7.164913 2.448380 1.520698 3.400374 3.201035 0.000000 5.169467 1.781297 7.332202 2.448426 3.311470 1.520629 3.289253 3.586969 0.000000 4.601697 6.179761 4.058739 2.429309 2.842094 3.757174 1.394771 3.290738 4.509507 0.000000 6.125098 4.730407 4.058914 2.429231 3.757050 2.841782 1.394965 4.440578 3.452575 2.416079 0.000000 5.806680 7.165784 2.758394 3.704964 4.236886 4.897814 2.415844 4.569844 5.563647 1.394893 2.789736 0.000000 7.075308 5.961293 2.758645 3.705097 4.898027 4.236683 2.416170 5.456580 4.747613 2.789989 1.395010 2.416082 0.000000 6.939679 7.072741 1.782440 4.200050 5.089994 5.089808 2.789798 5.509621 5.661902 2.416142 2.416122 1.394891 1.394993 0.000000 8.416065 9.247563 1.815011 6.591211 7.255015 7.557740 5.248301 7.209823 7.804710 4.523818 4.974712 3.253586 3.855898 2.790463 0.000000 2.909439 5.864745 6.655049 2.119454 1.096885 3.314631 2.723773 2.185438 4.323011 2.656748 4.066861 3.977173 5.029979 4.993922 7.138271 0.000000 2.901676 4.680018 7.827128 2.091452 1.098414 2.561305 3.366558 2.132608 3.393626 3.887626 4.505348 5.278123 5.748479 6.068340 8.326891 1.727640 0.000000 4.864085 2.901409 7.780399 2.083281 2.580095 1.098995 3.336877 3.608028 2.130720 4.477817 3.847001 5.712500 5.232893 6.024945 8.538267 3.350274 2.166786 0.000000 5.952155 2.902807 6.600989 2.134702 3.363055 1.095652 2.702062 4.398961 2.187357 4.057577 2.591055 5.003982 3.910387 4.945174 7.548549 3.981330 3.446573 1.717079 0.000000 2.340703 4.537332 7.685272 2.738382 2.171936 3.263696 3.636464 1.092598 3.011390 4.018274 4.669777 5.258571 5.771806 6.019642 7.690494 3.091846 2.473023 3.462326 4.331873 0.000000 2.346250 5.726893 6.406669 2.743360 2.190088 3.879519 2.999144 1.092692 3.985154 2.778723 4.191345 3.875552 4.986643 4.857171 6.270362 2.609260 3.069776 4.332760 4.770400 1.759690 0.000000 5.564318 2.352433 6.643110 2.735015 3.774341 2.177524 3.112740 3.863773 1.093955 4.281427 3.012355 5.133992 4.135476 5.073891 7.015453 4.720298 4.125826 3.060694 2.603167 3.332287 3.963758 0.000000 4.441136 2.340488 7.898982 2.734357 3.126217 2.173770 3.740521 3.026792 1.092451 4.754966 4.202259 5.907320 5.472356 6.210115 8.182987 4.216906 3.119794 2.471965 3.093104 2.217346 3.548827 1.767804 0.000000 3.806448 6.649961 4.870606 2.719980 2.537630 4.163729 2.190427 2.827830 4.926344 1.084243 3.421806 2.112582 3.872619 3.372471 5.134059 2.100436 3.581272 4.691957 4.649346 3.757664 2.336425 4.847802 4.957864 0.000000 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7.608517 5.208636 6.816291 7.918906 4.242350 5.225522 3.006460 4.283312 3.035212 1.092951 6.724275 8.034611 8.522307 7.718433 7.399908 5.838789 7.215047 8.181877 4.642404 6.184952 2.498542 4.777349 1.785053 0.000000 9.459039 10.222515 2.405689 7.671575 8.345992 8.607543 6.317474 8.286813 8.829617 5.599298 5.965002 4.296708 4.763380 3.758955 1.093196 8.208636 9.417700 9.599019 8.552661 8.758056 7.330267 8.004114 9.226089 6.189289 6.769282 4.024735 4.866032 1.776117 1.773902 0.000000 0.4521248 0.2073266 0.1515930 -9.95760 -9.95509 -9.95421 -9.95307 -9.92220 -9.91059 -9.90969 -9.90961 -9.90667 -9.90580 -9.18075 -9.18026 -7.67470 -7.00613 -7.00565 -6.99267 -6.99239 -6.99219 -6.99191 -5.69820 -5.69258 -5.68303 -0.89824 -0.81025 -0.80704 -0.79309 -0.73773 -0.71065 -0.68891 -0.68678 -0.64293 -0.60021 -0.58646 -0.56534 -0.56046 -0.52801 -0.50436 -0.47126 -0.44437 -0.43529 -0.42880 -0.42345 -0.41375 -0.40277 -0.39133 -0.38726 -0.38539 -0.37986 -0.37297 -0.36887 -0.35946 -0.34230 -0.33508 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6.785753 3.880032 4.990843 2.739686 4.207332 2.574267 2.201935 4.977879 2.905182 3.449952 1.093812 3.908393 2.152184 3.430681 5.629643 4.662808 4.742790 3.613967 2.053180 5.096232 4.896926 2.419724 3.878883 4.379857 0.000000 6.176105 8.302477 2.962023 4.646034 4.948959 5.952691 3.457151 5.207369 6.593139 2.169057 3.910459 1.095319 3.424435 2.172899 3.701394 4.438431 5.987674 6.717361 6.073984 6.067488 4.446482 6.160703 6.923367 2.462957 5.003654 0.000000 8.292528 6.177906 2.962714 4.645647 5.953173 4.947629 3.457295 6.577394 5.213243 3.910744 2.169159 3.424498 1.095318 2.172954 3.710824 6.084862 6.721236 5.984358 4.430684 6.899593 6.138829 4.456903 6.076303 5.003918 2.463556 4.331246 0.000000 9.087624 8.387455 2.495919 6.572233 7.543052 7.243484 5.274849 7.570253 7.138416 5.008497 4.551770 3.999178 3.413570 3.037337 1.100701 7.598081 8.543721 8.320721 7.110369 7.918462 6.723299 6.175534 7.659595 5.864368 5.154194 4.301930 3.281542 0.000000 8.359207 9.125192 2.496092 6.575709 7.237111 7.555842 5.278141 7.116187 7.604647 4.549099 5.016851 3.408641 4.008522 3.039924 1.100696 7.108622 8.315775 8.553961 7.602590 7.634389 6.147896 6.764831 7.959473 5.148119 5.875241 3.269731 4.314818 1.808345 0.000000 10.048017 10.072984 2.445148 7.846334 8.676101 8.681814 6.474766 8.724928 8.748389 5.894007 5.896722 4.623972 4.627450 3.822097 1.101772 8.532404 9.718028 9.721389 8.529904 9.221553 7.814348 7.843893 9.251209 6.621831 6.626258 4.530259 4.536425 1.804247 1.804218 0.000000 0.4105664 0.2015589 0.1441359 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7555 LenP2D= 23672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1799.92698012528 -1799.99692799954 -0.069947874259 -1800.15088879570 -0.153960796151 -1800.16062593049 -0.009737134794 -1800.16368945629 -0.003063525804 -1800.16381439595 -0.000124939654 -1800.16385395834 -0.000039562396 -1800.16385887842 -0.000004920077 -1800.16412603461 -0.000267156190 -1800.16412631386 -0.000000279254 -1800.16412614619 0.000000167679 -1800.16412655940 -0.000000413215 -1800.16412657125 -0.000000011848 -1800.16412657166 -0.000000000414 -1800.16412657178 -0.000000000119 -1800.16412657176 0.000000000026 -1800.16412657 16 1.795136339863e+03 -6.792713004536e+03 1.927156035387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24296098e-01 2.88647337e-01 3.16579121e-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 26 27 28 29 30 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017634339 0.037141259 -0.004513317 -0.022661136 -0.034143968 -0.000911970 0.026578814 -0.019453085 -0.021892686 0.009006739 -0.003890672 -0.006312726 -0.008948425 -0.001044963 -0.005460829 -0.014056877 0.003897931 -0.008442951 -0.035036980 0.001142644 -0.002315745 0.013037951 -0.019962108 0.012436701 0.018125833 0.018592779 0.009670805 0.015149114 0.017445222 0.000873281 0.011858880 -0.017498880 0.002261552 -0.004566389 0.006184942 -0.002132713 -0.001604036 -0.007067810 -0.000561842 0.004385522 0.002724121 0.004015830 -0.000826286 0.011245733 0.017573507 0.006656476 0.005296728 -0.000625118 -0.004948765 -0.002960039 -0.001060067 -0.005356447 0.002722602 -0.002261119 0.007237077 -0.004380611 0.001728118 -0.003221503 -0.005011881 0.001605687 0.006208598 -0.000461809 -0.000114756 0.005299629 -0.000440485 0.001614753 -0.002405208 0.005474199 0.000570880 -0.006442819 0.003493963 -0.000945267 -0.006853914 -0.002660098 -0.000617842 0.004552582 0.003359543 -0.000546242 0.004358854 -0.003226804 0.001242687 -0.002787842 -0.001185963 0.005165757 -0.000925667 0.006265937 0.001052817 0.005820567 -0.001598426 -0.001097186 0.037141259 0.010773952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1800.18375263097 -1800.18378374603 -0.000031115060 -1800.18378410113 -0.000000355097 -1800.18383113397 -0.000047032839 -1800.18383068059 0.000000453377 -1800.18383129203 -0.000000611444 -1800.18383157730 -0.000000285271 -1800.18383160690 -0.000000029592 -1800.18383160766 -0.000000000760 -1800.18383160775 -0.000000000094 -1800.18383160774 0.000000000013 -1800.18383161 11 1.793994075908e+03 -6.731657562861e+03 1.897341965499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698630 -100.698596 -88.076053 -14.048108 -9.970211 -9.970159 -9.965984 -9.963140 -9.963120 -9.929909 -9.916859 -9.916840 -9.915174 -9.914695 -9.914664 -9.177225 -9.177188 -7.676792 -7.002940 -7.002905 -6.989429 -6.989395 -6.989172 -6.989136 -5.700422 -5.695599 -5.685146 -0.893862 -0.789518 -0.786762 -0.775527 -0.722037 -0.707265 -0.683651 -0.682883 -0.643909 -0.599209 -0.589595 -0.565215 -0.558108 -0.524816 -0.500929 -0.467336 -0.443922 -0.433947 -0.424387 -0.422072 -0.406628 -0.399098 -0.386418 -0.382550 -0.377257 -0.373700 -0.370889 -0.361221 -0.360762 -0.344401 -0.339607 -0.326597 -0.311317 -0.289077 -0.271355 -0.265304 -0.264415 -0.262994 -0.258317 -0.237010 -0.189984 -0.186998 -0.052182 -0.049596 -0.036968 -0.031584 0.021433 0.027445 0.052253 0.066139 0.079125 0.082475 0.092588 0.098297 0.106083 0.106940 0.117744 0.119714 0.138823 0.141452 0.147423 0.152970 0.163091 0.166372 0.171866 0.173950 0.186549 0.198544 0.210108 0.225416 0.225756 0.230144 0.234768 0.247430 0.255694 0.265343 0.276395 0.277551 0.285434 0.291621 0.310982 0.317663 0.325687 0.334382 0.349211 0.358958 0.359148 0.368634 0.368981 0.395683 0.397663 0.405075 0.409383 0.414198 0.424529 0.430182 0.435169 0.459200 0.470967 0.479089 0.494751 0.516339 0.532703 0.553593 0.583960 0.605368 0.606758 0.607462 0.629853 0.642453 0.652768 0.670601 0.683577 0.694568 0.705530 0.722637 0.745813 0.759409 0.780205 0.798370 0.829059 0.854035 0.878551 0.888458 0.893160 0.902455 0.929173 0.968112 0.969367 0.978840 0.990449 1.021716 1.029322 1.033084 1.064809 1.068120 1.071225 1.084864 1.085884 1.105400 1.118287 1.127557 1.218222 1.229572 1.246099 1.291790 1.368754 1.436770 1.476727 1.546340 5.149516 5.181212 5.205216 5.894470 5.894677 5.894978 5.899162 5.911939 5.916452 7.444072 8.641495 8.673346 22.289123 22.463182 22.484413 22.531470 22.555641 22.564274 22.564716 22.613385 22.631472 22.700905 22.778563 31.535529 191.691279 217.513612 217.550608 137.017147 137.017148 121.096293 22.047260 15.957606 15.957646 15.957480 15.957724 15.958482 15.956025 15.954051 15.955632 15.957093 15.954058 15.954991 21.398432 21.398433 18.393153 20.479908 20.479915 20.497465 20.497466 20.497818 20.497818 17.453232 17.460658 17.474103 1.788020 1.697977 2.234370 2.298141 1.835158 2.029596 1.717496 1.840728 1.936352 1.649873 1.725725 1.766869 1.455997 1.482312 1.148733 1.295791 1.112630 1.117370 1.284255 1.500851 1.490031 1.259837 1.231555 1.316591 1.241664 1.026938 1.627717 1.757446 1.203633 1.311601 1.337606 1.464197 1.422535 1.645820 2.174812 2.348936 2.298852 2.297707 1.736769 1.144352 1.891711 1.621446 2.135828 1.400190 1.917035 2.559393 1.898038 2.038682 1.185008 1.179383 1.548356 1.307519 1.236706 1.642368 1.241174 1.610198 1.428964 1.164291 1.521639 1.095958 1.100610 1.251287 1.143442 1.281215 1.138198 1.297680 1.306096 1.174831 1.457287 1.394255 1.241361 1.210395 1.553771 1.221423 1.438989 1.621889 1.464711 1.332548 1.878266 1.637775 1.459120 1.572018 1.479703 1.731400 1.458883 2.344699 2.194477 2.088598 1.891101 1.815107 2.138783 2.202409 1.604956 2.296293 1.662234 2.353070 1.622315 2.104531 2.041330 2.102950 2.486454 2.187846 2.294473 1.787661 2.269747 3.306287 2.901519 2.954037 2.854253 2.717033 2.268562 2.858403 2.150101 3.216655 3.197044 3.208747 2.750418 2.577929 2.718383 2.620368 2.810704 2.699419 2.867267 3.131412 2.943403 2.872307 2.930485 3.115494 2.987800 2.897415 3.199421 2.794885 2.678447 3.135499 2.891147 3.070696 2.567391 2.632920 2.890194 2.717669 2.703877 2.774986 2.740141 2.825083 2.659645 2.844192 2.760029 2.826391 2.978154 4.109447 13.883359 13.834096 13.888998 16.533067 16.522164 16.520148 16.527494 16.556670 16.563813 29.748837 34.756315 34.774385 57.408652 57.409359 57.406904 57.399776 57.388909 57.391374 57.408029 57.385237 57.391564 57.397972 57.382883 80.070068 495.226232 561.700422 561.741092 1.793994075908D+03 PT2756.400S 2017-07-30T21:27:53.000+02:00 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 26 27 28 29 30 Cl Cl S N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.005140 -0.004866 0.221741 -0.171366 -0.393508 -0.397515 0.490179 -0.655088 -0.643965 -0.366134 -0.357908 -0.228407 -0.285816 -0.246749 -0.880626 0.254835 0.244261 0.245350 0.256463 0.270155 0.305585 0.294168 0.268846 0.248775 0.243056 0.249416 0.258754 0.267287 0.256392 0.261827 0.00000 -9.97016 -9.96598 -9.96314 -9.96312 -9.92991 -9.91686 -9.91684 -9.91517 -9.91470 -9.91466 -9.17722 -9.17719 -7.67679 -7.00294 -7.00290 -6.98943 -6.98939 -6.98917 -6.98914 -5.70042 -5.69560 -5.68515 -0.89386 -0.78952 -0.78676 -0.77553 -0.72204 -0.70726 -0.68365 -0.68288 -0.64391 -0.59921 -0.58959 -0.56521 -0.55811 -0.52482 -0.50093 -0.46734 -0.44392 -0.43395 -0.42439 -0.42207 -0.40663 -0.39910 -0.38642 -0.38255 -0.37726 -0.37370 -0.37089 -0.36122 -0.36076 -0.34440 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22404 0.97401 1.01229 1.08206 0.92826 1.79893 1.78665 1.80177 0.22807 0.22899 0.22782 0.86988 0.71397 0.90593 0.89838 0.66415 0.96621 0.74383 1.22404 0.97401 1.01229 1.08207 0.92826 1.79817 1.78655 1.80262 0.22812 0.22900 0.22776 0.86030 0.71276 0.91676 0.88385 0.65776 0.98697 0.74104 1.22735 0.97777 1.00823 1.07262 0.87171 1.79073 1.81290 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-36.5572 -14.6931 76.1348 -1.9121 25.5238 11.5591 -4.4856 -19.5681 -7.7529 -6252.5701 -2860.5822 -497.6575 65.1877 318.3003 83.5727 132.5417 67.4278 125.3015 -1675.1183 -1071.4479 -539.5293 66.9731 62.0996 4.5809 0 -1800.1838316 5.526E-9 1.153E-5 -2.1972472,-3.4163165,5.6135637,0.9219485,8.0976714,0.8641256 C01[X(C11H15Cl2N1S1)] -0.2670261 0.0665165 0.4706654 @ -0.000006106 0.000012735 -0.000000902 -0.000005950 -0.000009405 -0.000006650 -0.000030186 -0.000017652 -0.000000472 0.000004761 0.000017781 -0.000013807 0.000001657 -0.000001880 -0.000014012 0.000004890 -0.000018551 0.000002888 0.000005569 0.000007104 0.000014220 0.000012515 -0.000028788 0.000012223 0.000013695 0.000029473 0.000003937 -0.000012284 -0.000014666 -0.000000918 -0.000005987 0.000010291 -0.000009129 0.000033329 -0.000014138 0.000003780 0.000011850 -0.000008739 0.000001720 -0.000002046 0.000030734 -0.000007971 0.000002721 0.000000869 0.000046065 -0.000002593 -0.000002659 0.000004935 0.000004972 0.000003418 -0.000002894 0.000005675 0.000008430 -0.000000201 -0.000005108 0.000005085 -0.000008758 -0.000004088 0.000008094 -0.000005824 -0.000006287 0.000002314 -0.000001635 -0.000008782 -0.000004152 -0.000007908 -0.000004968 -0.000010959 -0.000008808 0.000007760 -0.000002155 0.000005740 0.000003663 0.000000648 -0.000006852 -0.000011355 0.000001287 0.000009560 -0.000005136 0.000002882 0.000002805 0.000002692 -0.000001186 -0.000009364 0.000002455 -0.000003760 0.000002794 -0.000007327 -0.000002454 -0.000004562 249.09539999999987 AuxInfo=1/0/N:15,10,11,12,13,8,9,5,6,7,14,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClSNCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000149253 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.09539999999987 0 1 AuxInfo=1/0/N:15,10,11,12,13,8,9,5,6,7,14,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClSNCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23833.inp" -scrdir="/scratch/" chk=000149253-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 000149253 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 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000198 0.000041 0.038414 0.012994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.211641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.1376573861 204 456 204 69 69 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 30 30 30 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 0 0 0 0 0 249.09539999999987 AuxInfo=1/0/N:15,10,11,12,13,8,9,5,6,7,14,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClSNCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.086740 0.000000 8.761188 8.769168 0.000000 4.158664 4.157969 6.131091 0.000000 2.806189 5.076268 7.001782 1.473042 0.000000 5.080857 2.805204 7.000737 1.472751 2.528654 0.000000 4.924896 4.928644 4.716047 1.415627 2.512538 2.512381 0.000000 1.891212 5.490734 7.413465 2.498400 1.541870 3.445223 3.273201 0.000000 5.484523 1.891117 7.426804 2.498869 3.438521 1.542002 3.281159 3.744693 0.000000 4.730560 6.305234 4.158090 2.479813 2.913613 3.829867 1.429758 3.408780 4.566101 0.000000 6.297722 4.732148 4.158240 2.479273 3.829819 2.912745 1.429705 4.553311 3.413945 2.444510 0.000000 5.958483 7.267105 2.838964 3.767372 4.322026 4.981806 2.469991 4.717194 5.609940 1.408710 2.815174 0.000000 7.258724 5.962261 2.839268 3.767161 4.982380 4.321005 2.470149 5.595878 4.725558 2.815456 1.408757 2.430536 0.000000 7.131720 7.138685 1.843988 4.287936 5.199771 5.198876 2.872527 5.681676 5.694044 2.456545 2.456390 1.413629 1.413592 0.000000 9.024211 9.051278 1.895323 6.761708 7.600261 7.607248 5.402921 7.651916 7.676847 4.861516 4.865618 3.656216 3.661699 2.860880 0.000000 2.909900 6.059978 6.737882 2.130443 1.105286 3.362700 2.710144 2.176933 4.435382 2.647634 4.097232 3.978936 5.055144 5.027523 7.498867 0.000000 2.994590 4.911968 7.974752 2.108300 1.103765 2.578291 3.384728 2.169338 3.562269 3.948104 4.565995 5.347846 5.816476 6.160452 8.639858 1.771195 0.000000 4.928274 2.992911 7.970222 2.109018 2.582393 1.103897 3.383167 3.582458 2.169503 4.563599 3.945988 5.812871 5.344636 6.156615 8.644485 3.421151 2.151287 0.000000 6.066045 2.908517 6.726955 2.128984 3.365843 1.105233 2.703778 4.439341 2.176553 4.088887 2.641044 5.044805 3.970259 5.017168 7.498344 3.992956 3.427885 1.771539 0.000000 2.430953 4.877249 8.035924 2.849477 2.210971 3.359386 3.785683 1.099991 3.259471 4.203717 4.874642 5.484035 6.010986 6.285712 8.136852 3.106037 2.504344 3.433952 4.441312 0.000000 2.433392 5.955463 6.679287 2.789672 2.210004 3.927770 3.078353 1.099520 4.101259 2.904366 4.306589 4.042388 5.137659 5.046251 6.760993 2.575061 3.104114 4.319866 4.819663 1.808162 0.000000 5.940423 2.433976 6.699409 2.789945 3.919468 2.210327 3.089298 4.089844 1.099606 4.323807 2.913111 5.157658 4.056081 5.064959 6.792382 4.818964 4.300447 3.104466 2.574626 3.694407 4.156449 0.000000 4.868945 2.431063 8.055729 2.851005 3.349925 2.211360 3.796787 3.262965 1.100027 4.893417 4.210919 6.031849 5.496023 6.303789 8.167214 4.434936 3.403501 2.505000 3.105999 2.517103 3.716600 1.807972 0.000000 3.884511 6.795062 4.990165 2.741218 2.576108 4.208434 2.202408 2.908634 4.992190 1.093816 3.450202 2.151844 3.908656 3.430595 5.623282 2.055661 3.615664 4.741516 4.655733 3.881947 2.423157 4.914799 5.117604 0.000000 6.785754 3.880031 4.990843 2.739686 4.207332 2.574267 2.201935 4.977879 2.905181 3.449953 1.093813 3.908393 2.152184 3.430681 5.629644 4.662809 4.742791 3.613967 2.053180 5.096232 4.896926 2.419723 3.878882 4.379858 0.000000 6.176106 8.302477 2.962023 4.646034 4.948958 5.952691 3.457151 5.207370 6.593139 2.169058 3.910459 1.095319 3.424435 2.172900 3.701394 4.438432 5.987675 6.717362 6.073984 6.067488 4.446482 6.160703 6.923367 2.462958 5.003655 0.000000 8.292528 6.177905 2.962714 4.645646 5.953173 4.947629 3.457295 6.577393 5.213243 3.910744 2.169159 3.424498 1.095317 2.172953 3.710825 6.084862 6.721236 5.984358 4.430683 6.899593 6.138828 4.456902 6.076303 5.003918 2.463556 4.331247 0.000000 9.087624 8.387455 2.495919 6.572232 7.543051 7.243484 5.274849 7.570253 7.138416 5.008497 4.551769 3.999178 3.413570 3.037337 1.100701 7.598081 8.543721 8.320721 7.110369 7.918462 6.723299 6.175534 7.659595 5.864368 5.154194 4.301930 3.281542 0.000000 8.359207 9.125192 2.496092 6.575709 7.237111 7.555842 5.278141 7.116188 7.604647 4.549099 5.016851 3.408641 4.008522 3.039924 1.100695 7.108622 8.315775 8.553962 7.602590 7.634390 6.147896 6.764831 7.959473 5.148119 5.875241 3.269731 4.314818 1.808344 0.000000 10.048018 10.072984 2.445149 7.846334 8.676101 8.681815 6.474766 8.724928 8.748389 5.894008 5.896722 4.623972 4.627450 3.822098 1.101772 8.532405 9.718028 9.721390 8.529904 9.221554 7.814348 7.843893 9.251210 6.621832 6.626259 4.530259 4.536426 1.804248 1.804218 0.000000 C11H15Cl2NS 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 0 0 0 0 0 249.09539999999987 AuxInfo=1/0/N:15,10,11,12,13,8,9,5,6,7,14,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClSNCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s10;s11;s3s12s13;s3;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4105664 0.2015588 0.1441359 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= 8778 NPrTT= 41973 LenC2= 7555 LenP2D= 23672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1799.96302683991 -1800.01702833688 -0.054001496967 -1800.16425874541 -0.147230408529 -1800.17195735746 -0.007698612056 -1800.18235316571 -0.010395808247 -1800.18373163168 -0.001378465964 -1800.18378516773 -0.000053536053 -1800.18379440885 -0.000009241118 -1800.18385990745 -0.000065498600 -1800.18386032200 -0.000000414555 -1800.18386030870 0.000000013306 -1800.18386059290 -0.000000284208 -1800.18386060003 -0.000000007122 -1800.18386060135 -0.000000001326 -1800.18386060149 -0.000000000139 -1800.18386060151 -0.000000000016 -1800.18386060152 -0.000000000014 -1800.18386060 17 1.793994105474e+03 -6.731657706574e+03 1.897342083112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940937. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 4.10D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 8.25D+01 2.28D+00. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 3.76D-01 7.25D-02. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 2.16D-04 2.00D-03. 62 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 4.29D-08 2.55D-05. 6 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 2.09D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 6.93D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.153 0.080 174.374 13.287 -0.145 103.495 377.273 0.124 318.616 24.713 -0.581 166.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1607.500S 2017-07-30T21:34:51.000+02:00 -100.69863 -100.69860 -88.07606 -14.04809 -9.97021 -9.97016 -9.96596 -9.96314 -9.96312 -9.92991 -9.91685 -9.91684 -9.91517 -9.91469 -9.91466 -9.17723 -9.17719 -7.67679 -7.00294 -7.00291 -6.98943 -6.98940 -6.98917 -6.98914 -5.70042 -5.69560 -5.68515 -0.89385 -0.78952 -0.78677 -0.77553 -0.72203 -0.70727 -0.68365 -0.68288 -0.64391 -0.59921 -0.58959 -0.56521 -0.55810 -0.52481 -0.50092 -0.46733 -0.44392 -0.43395 -0.42439 -0.42207 -0.40662 -0.39909 -0.38642 -0.38255 -0.37726 -0.37370 -0.37089 -0.36122 -0.36076 -0.34440 -0.33960 -0.32659 -0.31131 -0.28907 -0.27136 -0.26531 -0.26442 -0.26300 -0.25831 -0.23700 -0.18999 -0.18699 -0.05217 -0.04960 -0.03694 -0.03160 0.02144 0.02745 0.05223 0.06615 0.07914 0.08247 0.09259 0.09831 0.10609 0.10697 0.11774 0.11972 0.13881 0.14145 0.14742 0.15296 0.16311 0.16637 0.17187 0.17396 0.18663 0.19855 0.21015 0.22543 0.22594 0.23022 0.23477 0.24744 0.25572 0.26535 0.27639 0.27753 0.28544 0.29164 0.31097 0.31765 0.32568 0.33434 0.34919 0.35895 0.35915 0.36862 0.36898 0.39563 0.39766 0.40504 0.40938 0.41414 0.42450 0.43021 0.43525 0.45919 0.47096 0.47906 0.49476 0.51641 0.53277 0.55356 0.58399 0.60539 0.60673 0.60745 0.62987 0.64246 0.65274 0.67061 0.68356 0.69456 0.70552 0.72262 0.74583 0.75941 0.78018 0.79838 0.82907 0.85406 0.87850 0.88846 0.89318 0.90245 0.92918 0.96812 0.96936 0.97886 0.99043 1.02173 1.02933 1.03300 1.06482 1.06813 1.07122 1.08487 1.08587 1.10539 1.11829 1.12756 1.21821 1.22957 1.24612 1.29185 1.36876 1.43675 1.47674 1.54641 5.14952 5.18119 5.20523 5.89442 5.89464 5.89495 5.89912 5.91195 5.91646 7.44407 8.64149 8.67335 22.28913 22.46318 22.48441 22.53147 22.55564 22.56428 22.56472 22.61338 22.63148 22.70091 22.77857 31.53555 191.69128 217.51361 217.55061 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 26 27 28 29 30 Cl Cl S N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.055249 -0.055119 0.176112 -0.185246 -0.369324 -0.370916 0.456476 -0.588281 -0.588183 -0.346820 -0.347211 -0.240643 -0.241649 -0.246954 -0.841609 0.249436 0.240014 0.240685 0.249923 0.263295 0.293570 0.292996 0.263343 0.234941 0.234781 0.251724 0.251780 0.262248 0.262180 0.253699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S N C C C C C C C C C C C -0.055249 -0.055119 0.176112 -0.185246 0.120125 0.119691 0.456476 -0.031416 -0.031843 -0.111878 -0.112430 0.011081 0.010131 -0.246954 -0.063482 0.00000 -2.76875429e-01 7.87191613e-03 4.70248633e-01 2.36152798e+02 8.00187897e-02 1.74374423e+02 1.32867687e+01 -1.45413033e-01 1.03495359e+02 -6.7910 -0.0030 -0.0012 0.0009 5.7102 7.1123 19.8066 36.1952 36.4677 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7561 36.1258 36.4559 42.2202 48.5140 81.7233 113.5140 124.3288 128.8487 169.7288 193.5705 205.2331 213.5712 256.5503 313.8295 324.9870 334.7363 392.2062 419.4466 467.6103 523.9557 526.8612 603.9767 630.3151 639.9833 681.7102 683.1049 717.0162 759.4730 777.3233 789.9015 813.3608 821.2074 943.0902 951.4388 960.9786 962.0596 984.7525 986.9599 996.8339 1031.6224 1039.8645 1045.0752 1088.3031 1118.4278 1127.4990 1179.7008 1203.6571 1222.6667 1253.0976 1257.6584 1279.7581 1295.7350 1300.9844 1336.9044 1346.1097 1350.2843 1362.8120 1386.6436 1415.7015 1443.0048 1454.3214 1458.7864 1462.1634 1479.9351 1490.9704 1496.3394 1559.7348 1607.8143 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0.7727 2.0246 0.8490 2.6228 0.9749 2.5364 1.8469 1.1978 0.9867 1.2851 0.9664 1.8551 1.0685 1.0864 1.3375 1.1923 1.4049 1.1914 1.6845 1.3510 5.2495 1.7194 3.9173 1.3021 1.3654 1.3226 1.3773 1.3973 3.0840 1.4943 9.9867 9.4467 5.4729 5.6567 5.6754 5.8341 5.8412 6.1166 6.1376 6.3848 6.3749 6.3209 6.3218 6.4794 6.4929 6.4472 6.4737 1.0763 1.5874 1.6479 0.4198 0.8760 1.0358 0.8607 1.9165 0.0174 0.4130 1.4311 8.4020 1.1851 1.5278 4.2136 1.2789 0.0499 21.2534 0.0206 0.3013 22.8524 17.9914 1.1378 1.0527 1.1815 64.4150 84.8383 1.6027 4.5157 4.1724 10.5180 0.1972 75.7877 8.1687 11.4943 3.9333 1.1142 29.4352 7.6216 4.5949 0.0368 0.5492 1.3116 2.8016 27.3976 17.3069 52.3632 21.5225 28.6075 14.4276 15.2730 49.3040 5.1698 7.8548 0.9504 85.9848 1.0265 0.1308 24.7195 3.2208 16.7186 6.1125 10.4572 20.1406 11.4687 188.7964 72.1469 4.7665 179.3112 37.6186 11.9720 37.6255 11.5993 26.2822 5.3768 16.9830 17.8459 17.1912 0.2622 18.8260 5.1972 21.4504 26.2729 8.2091 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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