Gaussian 09 GINC-KIMIK2072 CBGUSER 000218803 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.11066999999986 0 1 AuxInfo=1/0/N:6,7,8,15,14,9,11,10,12,16,17,13,1,4,5,3,2/CRV:4.3,5.3,10.3,11.3,12.3,15.2/rA:36ISONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s3s8;s4;s2s11;s3s5;s13;s14;s5;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18334.inp" -scrdir="/scratch/" chk=000218803.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 000218803 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 36 127 32 16 14 14 12 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 1 1 1 1 126.9004000 31.9720718 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 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 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 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 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 12 34 10 13 9 11 28 13 16 7 8 18 19 9 20 21 10 22 23 24 25 26 27 12 29 30 31 32 14 15 33 17 35 17 36 2.0912 1.8171 1.3485 1.4788 1.3539 1.4959 1.4975 1.0259 1.3673 1.361 1.5333 1.5326 1.1079 1.1085 1.5374 1.1101 1.1068 1.5242 1.1096 1.1093 1.1113 1.1136 1.1026 1.1026 1.5266 1.1118 1.1156 1.104 1.1124 1.4181 1.388 1.0866 1.4034 1.0935 1.3987 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 10 9 9 11 13 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 4 4 4 7 7 24 3 3 3 8 8 26 4 4 4 12 12 29 2 2 2 11 11 31 3 3 5 13 13 15 14 14 17 5 5 17 1 1 15 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 13 11 28 28 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 29 30 29 30 30 11 31 32 31 32 32 5 14 14 15 33 33 17 35 35 17 36 36 15 16 16 99.7248 117.7096 111.7614 109.7717 109.6655 117.2063 111.014 109.9957 109.8183 109.9927 109.9172 105.9805 110.9923 110.2433 110.1485 109.3236 110.3768 105.6189 110.6839 110.6464 110.7425 109.7758 109.7275 105.1228 109.0066 113.2012 107.7049 110.2754 109.8374 106.7339 102.1145 108.1054 108.093 113.8697 113.8592 110.1984 108.0468 113.008 108.2573 111.01 109.9478 106.5194 109.8815 110.9689 106.9186 112.3718 110.4866 106.013 119.801 116.1092 124.0898 117.3238 120.0514 122.6248 119.3264 120.1165 120.557 121.9595 115.7288 122.3118 120.2285 119.6774 120.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 34 13 13 13 10 10 11 11 11 28 28 28 9 9 9 28 28 28 16 16 13 13 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 29 29 29 30 30 30 3 3 5 5 13 13 33 33 14 14 35 35 5 5 36 36 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 10 10 10 13 13 9 9 9 9 9 9 11 11 11 11 11 11 13 13 16 16 7 7 7 7 7 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 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 11 31 32 8 26 27 5 14 7 24 25 7 24 25 12 29 30 12 29 30 3 14 17 36 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 24 25 4 24 25 4 24 25 3 26 27 3 26 27 3 26 27 2 31 32 2 31 32 2 31 32 15 33 15 33 17 35 17 35 1 16 1 16 1 15 1 15 72.5407 -52.3516 -167.5249 179.8744 59.5023 -59.7709 -0.2214 179.8172 -177.0688 -53.948 63.8055 -55.1617 67.9592 -174.2874 -172.9149 63.8533 -53.8812 65.1169 -58.115 -175.8494 -179.9707 -0.0125 0.0213 -179.9805 -179.8309 58.886 -57.2804 -57.8567 -179.1398 64.6938 58.4103 -62.8729 -179.0393 -179.9217 -58.0018 58.1542 58.1023 -179.9778 -63.8217 -58.2206 63.6993 179.8553 -175.756 59.3925 -57.9677 -53.9341 -178.7857 63.8542 61.8259 -63.0256 179.6142 -178.8332 -62.5663 64.9192 58.7374 175.0044 -57.5101 -56.3155 59.9514 -172.5631 175.2838 -60.6354 57.5436 -60.2794 63.8013 -178.0197 57.3287 -178.5905 -60.4115 179.9669 -0.0709 0.0073 179.9695 -0.0103 179.9844 -179.9715 0.0232 -179.988 0.0192 0.0173 -179.9755 179.9819 -0.0253 -0.0162 179.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 10296 NPrTT= 50168 LenC2= 7863 LenP2D= 24613. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.52D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00268 0.00312 0.00332 0.00348 0.00413 0.00422 0.00444 0.00641 0.01320 0.01954 0.02054 0.02069 0.02099 0.02121 0.02143 0.02162 0.02198 0.02292 0.03483 0.03496 0.03676 0.04123 0.04271 0.04369 0.04713 0.04797 0.04821 0.05048 0.05325 0.05403 0.05520 0.05706 0.08091 0.08290 0.08332 0.08670 0.08992 0.11097 0.11370 0.11814 0.12046 0.12189 0.12210 0.12448 0.12637 0.13474 0.13801 0.14878 0.15338 0.16008 0.16011 0.16159 0.19063 0.19798 0.21901 0.21921 0.21965 0.22018 0.22153 0.22385 0.23063 0.23334 0.24223 0.24711 0.25004 0.25594 0.26640 0.27620 0.28595 0.29162 0.29334 0.29681 0.29993 0.32044 0.32208 0.32278 0.32404 0.32463 0.32567 0.32626 0.32657 0.32751 0.32800 0.32854 0.32918 0.33146 0.33381 0.33397 0.33711 0.33776 0.34434 0.35274 0.37180 0.40678 0.43461 0.43687 0.45076 0.46679 0.49698 0.52170 0.54332 RFO step: Lambda=-5.40879777D-08. 1 2 0.00120815 0.00000076 0.00000049 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4.06041 3.58414 2.62056 2.81625 2.61487 2.79705 2.79265 1.94681 2.56636 2.57917 2.91910 2.92240 2.09763 2.09738 2.91205 2.09195 2.09948 2.88893 2.09174 2.09210 2.11764 2.09455 2.09035 2.08998 2.90487 2.11666 2.09012 2.08642 2.08126 2.68705 2.65616 2.06474 2.68205 2.06674 2.66312 2.06802 1.67769 2.04269 2.01144 1.94237 1.95066 2.06573 1.96601 1.91025 1.90539 1.91151 1.91125 1.85619 1.96576 1.92328 1.90565 1.89544 1.90984 1.86090 1.94438 1.91908 1.91962 1.90586 1.90654 1.86665 1.93859 1.96883 1.88108 1.90494 1.90844 1.85949 1.86328 1.89788 1.89871 1.96001 1.95871 1.88377 1.91982 1.98054 1.88950 1.91277 1.89953 1.85919 1.96585 1.89141 1.83204 1.95094 1.92496 1.89362 2.08684 2.04368 2.15266 2.05963 2.09625 2.12731 2.07507 2.09835 2.10977 2.13133 2.03206 2.11980 2.10898 2.09224 2.08196 1.10383 -1.06385 -3.08446 -3.12535 1.03944 -1.00804 -0.00378 3.13686 3.11056 -1.02748 1.02036 -0.92832 1.21683 -3.01852 -2.93466 1.19880 -0.86109 1.10833 -1.04139 -3.10129 3.13875 -0.00182 0.00033 -3.14093 -3.13350 1.03021 -1.00814 -1.00258 -3.12205 1.12277 1.02256 -1.09692 -3.13528 -3.12493 -1.00954 1.04163 1.02805 -3.13974 -1.08857 -1.00112 1.11428 -3.11774 -3.13315 0.96849 -1.05933 -0.99793 3.10372 1.07590 1.02705 -1.15449 3.10087 -3.13932 -1.06084 1.06512 1.02078 3.09926 -1.05797 -1.01508 1.06340 -3.09384 3.10368 -1.04501 1.06328 -0.99055 1.14394 -3.03096 1.03628 -3.11242 -1.00413 -3.13875 0.00159 0.00184 -3.14100 -0.00037 3.14058 -3.14069 0.00026 3.13810 -0.00099 -0.00284 3.14125 -3.13806 0.00106 0.00318 -3.14088 0.00000 -0.00007 0.00004 0.00001 -0.00006 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -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 -0.00011 -0.00034 0.00003 0.00006 -0.00015 -0.00001 0.00000 0.00002 0.00011 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-0.00051 -0.00018 -0.00024 -0.00015 0.00072 0.00077 0.00067 0.00038 0.00043 0.00033 0.00036 -0.00019 -0.00002 0.00010 -0.00024 -0.00027 -0.00028 -0.00025 -0.00028 -0.00029 -0.00026 -0.00029 -0.00030 -0.00052 -0.00052 -0.00052 -0.00047 -0.00046 -0.00047 -0.00052 -0.00051 -0.00051 -0.00026 -0.00026 -0.00027 -0.00019 -0.00019 -0.00020 -0.00022 -0.00022 -0.00023 -0.00019 -0.00025 -0.00009 -0.00025 -0.00031 -0.00015 -0.00015 -0.00021 -0.00005 -0.00004 0.00009 -0.00041 0.00002 0.00015 -0.00035 0.00001 0.00014 -0.00036 -0.00029 -0.00030 0.00025 0.00024 -0.00010 -0.00009 -0.00009 -0.00008 -0.00011 -0.00009 -0.00012 -0.00010 0.00018 0.00016 0.00005 0.00003 4.06043 3.58366 2.62069 2.81630 2.61464 2.79693 2.79251 1.94679 2.56646 2.57918 2.91908 2.92233 2.09764 2.09739 2.91208 2.09196 2.09949 2.88894 2.09174 2.09210 2.11765 2.09454 2.09034 2.08998 2.90499 2.11665 2.09008 2.08645 2.08129 2.68707 2.65613 2.06477 2.68207 2.06674 2.66310 2.06802 1.67789 2.04279 2.01172 1.94238 1.95073 2.06570 1.96589 1.91023 1.90543 1.91157 1.91130 1.85617 1.96584 1.92331 1.90561 1.89540 1.90979 1.86092 1.94451 1.91909 1.91963 1.90579 1.90646 1.86664 1.93847 1.96891 1.88114 1.90492 1.90845 1.85950 1.86313 1.89788 1.89866 1.96008 1.95880 1.88380 1.91971 1.98068 1.88951 1.91272 1.89954 1.85920 1.96613 1.89151 1.83227 1.95067 1.92483 1.89344 2.08686 2.04373 2.15260 2.05971 2.09617 2.12731 2.07504 2.09837 2.10977 2.13138 2.03202 2.11978 2.10895 2.09229 2.08194 1.10295 -1.06464 -3.08521 -3.12521 1.03960 -1.00790 -0.00428 3.13686 3.11002 -1.02808 1.01985 -0.92850 1.21659 -3.01867 -2.93394 1.19957 -0.86042 1.10871 -1.04096 -3.10095 3.13911 -0.00201 0.00031 -3.14083 -3.13374 1.02994 -1.00843 -1.00283 -3.12233 1.12248 1.02230 -1.09720 -3.13557 -3.12545 -1.01005 1.04111 1.02758 -3.14021 -1.08904 -1.00164 1.11376 -3.11825 -3.13341 0.96823 -1.05960 -0.99812 3.10353 1.07570 1.02683 -1.15471 3.10065 -3.13951 -1.06109 1.06503 1.02053 3.09895 -1.05812 -1.01523 1.06318 -3.09389 3.10364 -1.04493 1.06287 -0.99053 1.14409 -3.03130 1.03629 -3.11228 -1.00449 -3.13904 0.00130 0.00209 -3.14076 -0.00047 3.14049 -3.14078 0.00018 3.13799 -0.00108 -0.00296 3.14115 -3.13788 0.00122 0.00323 -3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.005819 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.246657e-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 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 12 34 10 13 9 11 28 13 16 7 8 18 19 9 20 21 10 22 23 24 25 26 27 12 29 30 31 32 14 15 33 17 35 17 36 2.1487 1.8966 1.3867 1.4903 1.3837 1.4801 1.4778 1.0302 1.3581 1.3648 1.5447 1.5465 1.11 1.1099 1.541 1.107 1.111 1.5288 1.1069 1.1071 1.1206 1.1084 1.1062 1.106 1.5372 1.1201 1.106 1.1041 1.1014 1.4219 1.4056 1.0926 1.4193 1.0937 1.4093 1.0943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 10 9 9 11 13 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 4 4 4 7 7 24 3 3 3 8 8 26 4 4 4 12 12 29 2 2 2 11 11 31 3 3 5 13 13 15 14 14 17 5 5 17 1 1 15 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 13 11 28 28 16 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 29 30 29 30 30 11 31 32 31 32 32 5 14 14 15 33 33 17 35 35 17 36 36 15 16 16 96.1248 117.0374 115.2472 111.2896 111.7644 118.3573 112.6443 109.449 109.1707 109.5213 109.5063 106.352 112.6296 110.1957 109.1859 108.6008 109.4256 106.6218 111.4046 109.9552 109.9863 109.1976 109.2369 106.951 111.0731 112.8055 107.7782 109.145 109.3456 106.5407 106.7581 108.7404 108.7879 112.3002 112.2259 107.9321 109.9973 113.4768 108.2605 109.5934 108.8352 106.5235 112.6351 108.3696 104.9684 111.7806 110.2922 108.4963 119.5673 117.0943 123.3384 118.008 120.1063 121.8857 118.8925 120.2268 120.8807 122.1162 116.4284 121.4555 120.8359 119.8764 119.2875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 34 34 34 13 13 13 10 10 11 11 11 28 28 28 9 9 9 28 28 28 16 16 13 13 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 4 29 29 29 30 30 30 3 3 5 5 13 13 33 33 14 14 35 35 5 5 36 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 12 10 10 10 13 13 9 9 9 9 9 9 11 11 11 11 11 11 13 13 16 16 7 7 7 7 7 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 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 11 31 32 8 26 27 5 14 7 24 25 7 24 25 12 29 30 12 29 30 3 14 17 36 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 24 25 4 24 25 4 24 25 3 26 27 3 26 27 3 26 27 2 31 32 2 31 32 2 31 32 15 33 15 33 17 35 17 35 1 16 1 16 1 15 1 63.2448 -60.9543 -176.7268 -179.0693 59.5558 -57.7565 -0.2163 179.7286 178.2218 -58.8702 58.4621 -53.1888 69.7192 -172.9485 -168.1436 68.6863 -49.3369 63.5027 -59.6674 -177.6907 179.8372 -0.1042 0.0188 -179.9623 -179.5362 59.0269 -57.7624 -57.4437 -178.8805 64.3301 58.5881 -62.8487 -179.6381 -179.0452 -57.8422 59.681 58.9031 -179.8939 -62.3707 -57.3597 63.8433 -178.6334 -179.5165 55.4906 -60.6951 -57.177 177.8302 61.6444 58.8456 -66.1472 177.667 -179.8697 -60.7816 61.0267 58.4863 177.5744 -60.6174 -58.16 60.9281 -177.2637 177.8278 -59.8749 60.9212 -56.7544 65.5428 -173.6611 59.3744 -178.3283 -57.5322 -179.837 0.0912 0.1057 -179.9661 -0.0212 179.9417 -179.948 0.0149 179.8001 -0.057 -0.1626 179.9803 -179.7977 0.0608 0.1824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 347.11066999999986 AuxInfo=1/0/N:6,7,8,15,14,9,11,10,12,16,17,13,1,4,5,3,2/CRV:4.3,5.3,10.3,11.3,12.3,15.2/rA:36ISONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s3s8;s4;s2s11;s3s5;s13;s14;s5;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.218143 0.000000 6.170890 11.361175 0.000000 13.310903 4.074325 7.328245 0.000000 4.333673 12.887466 2.354210 9.011455 0.000000 9.500436 7.735573 3.733205 3.835739 5.183431 0.000000 10.868042 6.514863 4.860525 2.469699 6.597670 1.533297 0.000000 8.386170 9.026692 2.335854 4.995561 4.198956 1.532627 2.526919 0.000000 12.021155 5.210681 6.207982 1.495914 7.694116 2.530538 1.537415 3.892364 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9.517148 7.950631 4.124516 4.163165 5.161572 1.109886 2.178075 2.183957 2.797929 2.763991 5.191242 6.476692 5.136856 6.422983 7.530080 6.447097 7.538890 1.776990 0.000000 11.229753 6.722154 5.127861 2.706348 6.921093 2.189141 1.107013 2.819967 2.165270 4.230530 4.093838 4.951968 6.438671 7.443139 8.755531 8.273278 9.125484 3.102149 2.536670 0.000000 11.239843 6.872019 5.107618 2.733998 6.923053 2.179096 1.110995 2.795808 2.178930 4.218480 4.136604 5.099597 6.428899 7.429366 8.749154 8.280336 9.128461 2.537882 3.093933 1.778599 0.000000 8.779457 9.286594 2.638817 5.190370 4.634634 2.187512 2.807349 1.106900 4.247195 2.162220 6.563911 7.536666 3.949774 4.869456 6.188335 5.960615 6.654979 3.101915 2.546300 2.601274 3.122195 0.000000 8.800861 9.389148 2.636756 5.206499 4.647725 2.188053 2.822368 1.107090 4.252549 2.162868 6.585848 7.633019 3.957363 4.876470 6.200642 5.977610 6.671723 2.537339 3.102008 3.170494 2.589596 1.779167 0.000000 12.062024 5.600432 6.511903 2.175398 7.690097 2.776270 2.182445 4.221466 1.120604 5.202732 2.811071 4.270165 7.632320 8.878955 10.045703 8.973053 10.086840 2.536092 3.095336 3.091304 2.551603 4.769541 4.431746 0.000000 12.092278 5.386826 6.547421 2.102656 7.728162 2.815948 2.175954 4.252399 1.108387 5.243540 2.724298 4.051103 7.667422 8.909958 10.076162 9.009008 10.119455 3.146463 2.589688 2.503112 3.093360 4.448100 4.799094 1.786477 0.000000 6.984570 10.621032 2.122230 6.621500 2.675826 2.827802 4.271853 2.200926 5.287535 1.106166 7.762722 9.075270 2.726187 4.062559 5.036560 3.959076 4.992521 2.607749 3.142867 4.815791 4.467537 3.102498 2.539994 5.143629 5.488652 0.000000 6.957972 10.530835 2.122695 6.609095 2.654436 2.828548 4.261910 2.199857 5.284249 1.105972 7.744925 8.994282 2.714122 4.052100 5.020059 3.934688 4.970144 3.164611 2.595201 4.458942 4.796966 2.536102 3.102147 5.440582 5.184540 1.788886 0.000000 13.612436 4.514680 7.528044 1.030206 9.240531 4.129045 2.671089 5.141245 2.087921 6.530552 2.091473 2.731176 8.840291 9.873497 11.189998 10.593836 11.519251 4.359139 4.654103 2.948267 2.475043 5.304408 5.063172 2.557049 2.975550 6.738196 6.922086 0.000000 14.814206 3.022694 9.139513 2.181139 10.432834 5.379301 4.298041 6.757402 2.894420 7.890772 1.120089 2.184570 10.324514 11.525712 12.739427 11.721399 12.828787 5.288319 5.584840 4.779562 4.455735 7.093578 6.871658 2.759937 3.249537 7.894599 8.090779 2.509142 0.000000 14.497637 3.029810 8.893508 2.105128 10.130234 5.120185 4.098258 6.525918 2.663335 7.620578 1.106043 2.164280 10.055216 11.273774 12.468855 11.407234 12.529185 5.299440 5.008630 4.280416 4.642279 6.665124 6.894825 3.017934 2.419442 7.805538 7.603709 2.982435 1.783990 0.000000 16.137423 2.477123 10.054359 2.750274 11.749933 6.580085 5.125421 7.655850 4.194487 9.042971 2.200334 1.104086 11.371878 12.397741 13.722997 13.099609 14.049850 6.804890 6.910244 5.163633 5.042584 7.700359 7.621719 4.582896 4.667845 9.269379 9.334405 2.581239 2.581236 3.098517 0.000000 15.873348 2.426789 9.879324 2.734873 11.507810 6.399453 5.006455 7.499835 4.055636 8.842586 2.179504 1.101356 11.169187 12.214893 13.517451 12.841536 13.808700 6.827984 6.470562 4.773592 5.268198 7.368249 7.698894 4.738050 4.131760 9.217314 8.941540 3.109769 3.100539 2.486595 1.789838 0.000000 5.312735 13.979870 2.615972 9.810813 3.421131 6.356235 7.355426 4.858276 8.799446 4.100438 11.201774 12.201443 2.185015 1.092616 2.189048 3.879381 3.439662 6.689831 6.683298 7.328216 7.305660 4.773668 4.775208 9.023513 9.051796 4.544595 4.540020 9.738969 11.575868 11.352686 12.229089 12.080302 0.000000 17.456182 1.386741 11.722320 4.368805 13.070025 7.975413 6.780258 9.314532 5.429031 10.505694 3.017013 2.466081 12.937276 14.111520 15.350213 14.360493 15.466175 7.939554 8.125281 7.058985 6.870609 9.542061 9.395306 5.412275 5.628995 10.544310 10.677035 4.533546 2.653216 3.395140 2.705643 3.374476 14.106903 0.000000 3.212480 16.184433 4.561209 12.038690 3.924020 8.354675 9.549697 6.981084 10.898430 5.861687 13.366833 14.467770 3.424389 2.172454 1.093674 3.439205 2.191771 8.541324 8.521563 9.595685 9.587106 7.006787 7.018555 11.016507 11.044722 6.057927 6.042504 12.038108 13.684092 13.423899 14.562126 14.368964 2.533370 16.278272 0.000000 3.189143 14.576781 4.462754 10.759618 2.095216 6.924348 8.445015 6.200132 9.347631 4.671540 11.788730 13.152848 3.311451 3.881585 3.445085 1.094349 2.189335 6.777349 6.738807 8.786198 8.799943 6.634331 6.653381 9.202370 9.239421 4.391793 4.365291 11.019872 11.935535 11.602524 13.484654 13.202289 4.972535 14.562506 4.364043 0.000000 1.9487001 0.0364269 0.0358493 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10296 NPrTT= 50168 LenC2= 7796 LenP2D= 24392. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.59D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1061.62535158176 -1061.69625977207 -0.070908190307 -1061.87892699855 -0.182667226484 -1061.87251732969 0.006409668868 -1061.89203658189 -0.019519252201 -1061.89469769679 -0.002661114906 -1061.89473374386 -0.000036047062 -1061.89474085546 -0.000007111604 -1061.89474189366 -0.000001038203 -1061.89474205310 -0.000000159434 -1061.89474206807 -0.000000014971 -1061.89474206983 -0.000000001761 -1061.89474206993 -0.000000000102 -1061.89474206996 -0.000000000026 -1061.89474207 14 1.050043410517e+03 -4.718970537509e+03 1.490579191311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086531. IVT= 162493 IEndB= 162493 NGot= 402653184 MDV= 122746661 LenX= 122746661 LenY= 122699131 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.84541094e-02 -3.56387080e-01 8.49973332e-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 31 32 33 34 35 36 53 16 8 7 7 6 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 1 1 1 1 -0.018191749 0.005329015 -0.000355537 0.029389385 0.007989903 -0.021240648 0.007087420 -0.005529005 0.000149002 0.000755987 0.020419226 -0.000363067 0.004327968 -0.008093567 0.000230617 0.000046862 -0.002794998 0.000592250 0.002559731 0.005040335 -0.004303368 0.001745638 0.003693675 -0.000398075 0.004739169 -0.012450117 -0.008342650 -0.000081373 -0.013044534 0.000334845 -0.013350654 -0.009678250 -0.008284849 -0.014037937 -0.010808383 -0.003349761 -0.012968627 0.007276011 -0.000334012 0.006788239 0.001640251 -0.000023758 -0.009380964 -0.010856958 0.000233315 0.005237672 0.008931783 -0.000158787 0.000261373 0.005032465 -0.000107588 0.000016033 0.000105089 0.001450437 0.000521920 -0.000418249 -0.000953209 0.000927961 0.002797365 0.000354700 0.000038701 0.000394094 0.003200105 -0.000680968 0.003320366 -0.000483632 -0.000747907 0.003355601 0.000664618 -0.000121503 0.001631698 0.004072524 -0.000064645 -0.002715102 0.002495823 0.002336912 0.003215073 -0.000234449 0.002356576 0.003265156 0.000202073 -0.000652062 -0.004824696 0.004006875 0.001463913 0.001242672 0.003511601 0.001032953 -0.005491218 0.003404129 -0.000455006 0.000894402 0.002082267 0.000275014 0.005660787 0.004651805 0.001237379 -0.003560948 0.000113169 -0.001197319 0.002510631 0.017098514 -0.000213197 -0.000037085 0.000000411 -0.001002895 -0.003442487 0.000084312 0.029389385 0.006586034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.90448945576 -1061.90451217769 -0.000022721926 -1061.90451204543 0.000000132255 -1061.90451240310 -0.000000357666 -1061.90451244075 -0.000000037654 -1061.90451245098 -0.000000010221 -1061.90451245108 -0.000000000103 -1061.90451245110 -0.000000000021 -1061.90451245109 0.000000000012 -1061.90451245 9 1.049557258877e+03 -4.692364527942e+03 1.477533105276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086531. IVT= 162493 IEndB= 162493 NGot= 402653184 MDV= 122746661 LenX= 122746661 LenY= 122699131 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.076567 -18.801954 -14.015029 -13.985260 -10.005221 -9.963047 -9.957270 -9.952241 -9.942982 -9.931247 -9.928076 -9.927985 -9.923161 -9.902993 -9.901079 -9.898032 -7.678384 -5.701700 -5.697086 -5.686769 -0.986934 -0.877931 -0.827446 -0.755219 -0.739997 -0.722988 -0.711224 -0.680467 -0.644204 -0.630565 -0.605303 -0.586462 -0.560179 -0.548391 -0.540544 -0.527062 -0.490057 -0.469176 -0.448318 -0.440462 -0.426673 -0.418978 -0.415475 -0.412234 -0.400244 -0.390546 -0.383017 -0.374187 -0.361007 -0.354462 -0.343440 -0.336636 -0.332237 -0.320546 -0.314856 -0.309276 -0.300600 -0.297917 -0.294818 -0.287347 -0.280262 -0.275431 -0.248300 -0.245551 -0.228482 -0.207860 -0.200670 -0.174096 -0.074608 -0.074136 -0.053623 0.003014 0.019924 0.035592 0.041700 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.03593 0.96074 0.74547 1.02400 1.06155 0.36363 0.77213 0.85616 0.01053 0.03251 0.02969 0.74103 1.22739 0.97700 1.00975 1.07113 0.88370 1.79776 1.80420 1.79416 0.21174 0.21071 0.21145 0.68276 0.76614 0.64897 0.65306 0.79561 0.54248 1.13235 0.85933 0.94698 0.90135 0.97091 1.16955 1.28840 0.16266 0.36835 0.45872 1.15935 0.83102 0.83258 0.76091 0.89254 0.99227 1.15916 0.08177 0.22479 0.35067 1.15969 0.83039 0.88345 0.73298 1.05419 1.01877 0.87409 0.11907 0.06314 0.31444 1.17429 0.81427 0.72229 0.62066 0.85495 0.88017 0.92041 0.05893 0.13699 0.17822 1.17430 0.81420 0.72411 0.62108 0.85465 0.87893 0.92404 0.06368 0.13968 0.19544 1.17427 0.81420 0.72400 0.62092 0.85156 0.88503 0.93317 0.04941 0.13177 0.21058 1.17435 0.81425 0.73131 0.62121 0.80795 0.87571 0.93741 0.03203 0.12792 0.25286 1.17444 0.81411 0.74821 0.62548 0.77141 0.82709 0.97572 0.03539 0.08872 0.22537 1.17436 0.81428 0.73378 0.59370 0.80746 0.87406 0.94031 0.00501 0.12735 0.21781 1.17437 0.81417 0.71735 0.79622 0.79443 0.87673 0.95469 0.10793 0.17226 0.29760 1.17442 0.81417 0.78533 0.25223 0.82345 0.89916 0.80467 0.00033 0.07921 0.19349 1.17435 0.81415 0.75375 0.51762 0.89876 0.94313 0.78565 -0.00787 0.19763 0.23820 1.17444 0.81414 0.76349 0.48738 0.93992 0.91703 0.74142 0.03527 -0.01532 0.21494 1.17443 0.81415 0.77012 0.48441 0.85448 0.96880 0.75944 0.07987 0.18067 0.19847 1.17451 0.81405 0.74493 0.65518 0.79282 0.91466 0.82917 0.08007 -0.01197 0.29453 0.51312 0.29606 0.51292 0.29475 0.51181 0.26704 0.51321 0.30358 0.51183 0.27411 0.51200 0.27694 0.51298 0.30755 0.51580 0.27129 0.51301 0.26426 0.51282 0.26298 0.50659 0.25188 0.51183 0.30440 0.51333 0.25728 0.51080 0.24245 0.50809 0.20901 0.50967 0.22887 0.49460 0.41487 0.51220 0.22892 0.51445 0.22914 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 31 32 33 34 35 36 I S O N N C 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 H H H H 0.107660 -0.029032 -0.258586 -0.285062 -0.050207 -0.361181 -0.390106 -0.394889 -0.374985 -0.285948 -0.288123 -0.705746 0.173548 -0.315377 -0.072701 -0.284849 -0.287959 0.190822 0.192333 0.221146 0.183215 0.214059 0.211057 0.179462 0.212908 0.222724 0.224196 0.241529 0.183777 0.229396 0.246746 0.282900 0.261458 0.090535 0.258879 0.256402 0.00000 -1.81974752e-01 -3.29956347e-01 7.74745961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4625 -0.8387 1.9692 2.1898 -156.4526 -122.9971 -125.5113 4.4379 15.4089 0.0387 -21.4656 11.9899 9.4757 4.4379 15.4089 0.0387 -272.1953 -69.4242 15.8816 0.5538 -67.3853 133.6616 54.3271 -21.7208 7.6498 7.3050 -30413.7828 -719.9495 -220.1965 233.9976 1109.3866 235.4785 18.7165 -67.9743 21.3165 -4411.3480 -4473.8649 -162.5670 104.9876 8.7573 73.0153 0 -1061.9045125 5.138E-9 2.153E-5 -15.9591419,8.9142083,7.0449336,3.2994438,11.4561059,0.0287682 C01 [X(C12H19I1N2O1S1)] -0.1819748 -0.3299563 0.774746 @ -0.000003027 0.000003623 -0.000002454 -0.000053679 -0.000071411 -0.000024216 -0.000057102 0.000003696 0.000009746 0.000013851 0.000020667 -0.000012073 -0.000016844 0.000028151 0.000004524 -0.000018187 -0.000006476 0.000000531 -0.000003177 -0.000015428 -0.000007221 0.000011049 -0.000008858 -0.000003329 0.000022267 -0.000007044 -0.000009928 0.000024415 0.000013419 0.000003828 -0.000067249 -0.000005319 0.000009248 0.000097258 0.000048720 -0.000032496 0.000074609 -0.000048912 -0.000028374 -0.000013670 0.000041613 0.000004169 -0.000011986 -0.000026563 0.000001077 0.000004470 -0.000002297 0.000008254 0.000019247 0.000030543 -0.000000983 0.000003987 0.000004054 0.000001005 0.000002600 0.000002215 -0.000000288 0.000001054 0.000001343 -0.000001479 -0.000002231 0.000001168 0.000008781 -0.000003791 0.000006526 -0.000003050 -0.000001859 0.000005131 0.000004239 -0.000001235 0.000001319 0.000005963 0.000001853 -0.000004540 0.000004408 -0.000002141 0.000005101 -0.000003896 -0.000006802 0.000006430 0.000001092 -0.000005007 -0.000007793 0.000007734 0.000008002 -0.000004691 0.000000929 0.000002577 -0.000013403 0.000007135 -0.000008986 -0.000007786 0.000009928 -0.000016260 -0.000012858 -0.000000252 -0.000000305 -0.000004961 0.000001236 0.000005416 0.000013813 0.000039011 0.000001911 0.000007763 -0.000000558 -0.000001029 0.000003044 -0.000002242 347.11066999999986 AuxInfo=1/0/N:6,7,8,15,14,9,11,10,12,16,17,13,1,4,5,3,2/CRV:4.3,5.3,10.3,11.3,12.3,15.2/rA:36ISONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s3s8;s4;s2s11;s3s5;s13;s14;s5;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000218803 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19IN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11066999999986 0 1 AuxInfo=1/0/N:6,7,8,15,14,9,11,10,12,16,17,13,1,4,5,3,2/CRV:4.3,5.3,10.3,11.3,12.3,15.2/rA:36ISONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s3s8;s4;s2s11;s3s5;s13;s14;s5;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11765.inp" -scrdir="/scratch/" chk=000218803-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 000218803 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 36 127 32 16 14 14 12 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 1 1 1 1 126.9004000 31.9720718 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 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 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 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| 0.000191 0.000046 0.093239 0.028749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.989870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.3697092992 217 491 217 68 68 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 36 36 36 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 0 0 0 0 0 0 347.11066999999986 AuxInfo=1/0/N:6,7,8,15,14,9,11,10,12,16,17,13,1,4,5,3,2/CRV:4.3,5.3,10.3,11.3,12.3,15.2/rA:36ISONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s3s8;s4;s2s11;s3s5;s13;s14;s5;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.433921 0.000000 6.290579 11.629672 0.000000 13.455498 4.187877 7.486336 0.000000 4.403194 13.041223 2.369302 9.057231 0.000000 9.586682 7.909037 3.818812 3.872289 5.185967 0.000000 11.020350 6.652075 4.995309 2.491117 6.640822 1.544721 0.000000 8.539674 9.211851 2.423200 5.063509 4.237337 1.546470 2.572392 0.000000 12.122219 5.350516 6.342110 1.480136 7.719890 2.567612 1.540989 3.948382 0.000000 7.096713 10.444655 1.490297 6.377015 2.735221 2.540529 3.924443 1.528757 5.108102 0.000000 14.610571 2.864325 8.806283 1.477808 10.210651 5.063874 3.846575 6.391014 2.498127 7.603910 0.000000 15.892609 1.896644 9.927481 2.469940 11.494830 6.316921 4.943091 7.509386 3.821810 8.828108 1.537194 0.000000 4.906864 12.865789 1.383730 8.759487 1.358061 4.978274 6.274790 3.718039 7.542028 2.451633 10.031215 11.207922 0.000000 4.438206 14.015390 2.393504 9.866446 2.447193 6.202959 7.377507 4.809731 8.735277 3.750040 11.198045 12.297797 1.421926 0.000000 3.123697 15.271606 3.670286 11.148657 2.830346 7.398634 8.658266 6.087238 9.958759 4.875302 12.442836 13.590204 2.423763 1.405581 0.000000 3.101539 14.344137 3.607409 10.398229 1.364838 6.526919 7.997130 5.600791 9.040729 4.099574 11.522762 12.827891 2.338345 2.787814 2.440754 0.000000 2.148676 15.425028 4.142624 11.390742 2.427738 7.537588 8.932499 6.420678 10.095202 5.014502 12.591595 13.836197 2.759091 2.432648 1.419282 1.409260 0.000000 9.553342 8.056223 4.130979 4.167032 5.189959 1.110019 2.181780 2.184250 2.793324 2.776574 5.205208 6.572496 5.154276 6.437376 7.551603 6.480270 7.568733 0.000000 9.517147 7.950631 4.124516 4.163165 5.161572 1.109886 2.178075 2.183957 2.797929 2.763991 5.191242 6.476692 5.136856 6.422982 7.530080 6.447097 7.538890 1.776990 0.000000 11.229753 6.722154 5.127862 2.706348 6.921093 2.189141 1.107013 2.819968 2.165270 4.230530 4.093837 4.951969 6.438671 7.443139 8.755531 8.273278 9.125484 3.102149 2.536670 0.000000 11.239842 6.872019 5.107618 2.733998 6.923053 2.179097 1.110995 2.795809 2.178930 4.218481 4.136604 5.099598 6.428899 7.429366 8.749154 8.280336 9.128461 2.537883 3.093933 1.778599 0.000000 8.779457 9.286594 2.638818 5.190371 4.634634 2.187513 2.807349 1.106900 4.247196 2.162220 6.563910 7.536666 3.949774 4.869455 6.188335 5.960615 6.654979 3.101915 2.546299 2.601274 3.122195 0.000000 8.800861 9.389148 2.636757 5.206498 4.647726 2.188053 2.822367 1.107090 4.252549 2.162869 6.585847 7.633019 3.957363 4.876471 6.200643 5.977610 6.671723 2.537339 3.102008 3.170494 2.589596 1.779167 0.000000 12.062024 5.600433 6.511903 2.175398 7.690097 2.776270 2.182446 4.221466 1.120605 5.202733 2.811070 4.270166 7.632320 8.878955 10.045702 8.973053 10.086840 2.536091 3.095336 3.091304 2.551603 4.769541 4.431746 0.000000 12.092277 5.386827 6.547420 2.102656 7.728162 2.815948 2.175954 4.252399 1.108387 5.243540 2.724298 4.051104 7.667421 8.909958 10.076161 9.009007 10.119454 3.146462 2.589688 2.503112 3.093359 4.448100 4.799094 1.786476 0.000000 6.984570 10.621031 2.122230 6.621500 2.675827 2.827801 4.271852 2.200926 5.287535 1.106166 7.762722 9.075270 2.726187 4.062558 5.036560 3.959076 4.992521 2.607749 3.142867 4.815790 4.467537 3.102498 2.539995 5.143628 5.488651 0.000000 6.957972 10.530835 2.122696 6.609095 2.654437 2.828548 4.261909 2.199856 5.284249 1.105972 7.744924 8.994282 2.714123 4.052100 5.020059 3.934688 4.970144 3.164611 2.595201 4.458942 4.796966 2.536102 3.102148 5.440581 5.184539 1.788886 0.000000 13.612436 4.514681 7.528044 1.030206 9.240531 4.129045 2.671088 5.141245 2.087921 6.530552 2.091474 2.731177 8.840290 9.873497 11.189997 10.593836 11.519250 4.359138 4.654103 2.948267 2.475043 5.304408 5.063171 2.557049 2.975549 6.738195 6.922085 0.000000 14.814206 3.022694 9.139513 2.181138 10.432834 5.379301 4.298041 6.757402 2.894419 7.890772 1.120088 2.184570 10.324513 11.525711 12.739427 11.721398 12.828787 5.288319 5.584840 4.779561 4.455734 7.093577 6.871657 2.759937 3.249537 7.894598 8.090778 2.509142 0.000000 14.497636 3.029809 8.893509 2.105127 10.130235 5.120185 4.098258 6.525918 2.663335 7.620578 1.106043 2.164279 10.055215 11.273773 12.468855 11.407235 12.529185 5.299440 5.008630 4.280416 4.642279 6.665124 6.894825 3.017934 2.419443 7.805538 7.603709 2.982435 1.783990 0.000000 16.137423 2.477123 10.054359 2.750275 11.749934 6.580085 5.125421 7.655851 4.194487 9.042971 2.200335 1.104087 11.371878 12.397741 13.722997 13.099609 14.049850 6.804890 6.910244 5.163633 5.042585 7.700360 7.621719 4.582897 4.667846 9.269379 9.334405 2.581240 2.581235 3.098517 0.000000 15.873348 2.426789 9.879324 2.734873 11.507810 6.399453 5.006455 7.499835 4.055636 8.842586 2.179504 1.101356 11.169186 12.214893 13.517451 12.841536 13.808700 6.827984 6.470561 4.773591 5.268197 7.368248 7.698893 4.738050 4.131761 9.217314 8.941540 3.109769 3.100539 2.486595 1.789838 0.000000 5.312734 13.979871 2.615972 9.810813 3.421130 6.356235 7.355426 4.858276 8.799447 4.100438 11.201774 12.201444 2.185015 1.092616 2.189047 3.879381 3.439662 6.689832 6.683298 7.328216 7.305660 4.773668 4.775208 9.023513 9.051796 4.544595 4.540020 9.738969 11.575867 11.352686 12.229090 12.080302 0.000000 17.456182 1.386742 11.722320 4.368805 13.070026 7.975414 6.780258 9.314532 5.429030 10.505694 3.017014 2.466081 12.937276 14.111520 15.350213 14.360493 15.466175 7.939554 8.125281 7.058985 6.870609 9.542061 9.395306 5.412275 5.628996 10.544310 10.677035 4.533547 2.653216 3.395141 2.705643 3.374477 14.106904 0.000000 3.212480 16.184432 4.561208 12.038690 3.924019 8.354675 9.549696 6.981084 10.898430 5.861687 13.366833 14.467770 3.424388 2.172454 1.093674 3.439204 2.191770 8.541324 8.521563 9.595685 9.587106 7.006786 7.018555 11.016507 11.044721 6.057927 6.042504 12.038107 13.684091 13.423899 14.562126 14.368963 2.533369 16.278272 0.000000 3.189142 14.576781 4.462753 10.759619 2.095216 6.924347 8.445015 6.200132 9.347632 4.671540 11.788730 13.152849 3.311451 3.881584 3.445084 1.094349 2.189334 6.777349 6.738808 8.786198 8.799944 6.634331 6.653382 9.202370 9.239421 4.391794 4.365291 11.019872 11.935534 11.602524 13.484654 13.202289 4.972534 14.562506 4.364043 0.000000 C12H19IN2OS 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 0 0 0 0 0 0 347.11066999999986 AuxInfo=1/0/N:6,7,8,15,14,9,11,10,12,16,17,13,1,4,5,3,2/CRV:4.3,5.3,10.3,11.3,12.3,15.2/rA:36ISONN2CCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s3s8;s4;s2s11;s3s5;s13;s14;s5;s1s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s11;s11;s12;s12;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9487003 0.0364269 0.0358493 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= 10296 NPrTT= 50168 LenC2= 7796 LenP2D= 24392. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 1.59D-03 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1061.64367836675 -1061.70804891197 -0.064370545224 -1061.88984090708 -0.181791995105 -1061.88847880262 0.001362104455 -1061.90286912390 -0.014390321280 -1061.90441121861 -0.001542094709 -1061.90447125961 -0.000060040997 -1061.90447698990 -0.000005730296 -1061.90447752063 -0.000000530726 -1061.90447762031 -0.000000099683 -1061.90447763675 -0.000000016437 -1061.90447763833 -0.000000001583 -1061.90447763845 -0.000000000121 -1061.90447763845 0.000000000005 -1061.90447764 14 1.049557148257e+03 -4.692364309441e+03 1.477532974246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086891. IVT= 162853 IEndB= 162853 NGot= 402653184 MDV= 122746301 LenX= 122746301 LenY= 122698771 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652603 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284934882. 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= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 4.41D+02 1.25D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.59D+02 3.06D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 6.78D-01 2.60D-01. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.88D-04 3.87D-03. 61 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 6.10D-08 2.21D-05. 7 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.71D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 9.60D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.23D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.662 -8.850 156.154 -1.590 -4.061 107.140 449.533 -20.252 300.790 -3.182 -9.698 182.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1771.200S 2017-11-28T19:04:14.000+01:00 -88.07657 -18.80196 -14.01503 -13.98527 -10.00523 -9.96305 -9.95728 -9.95224 -9.94299 -9.93125 -9.92807 -9.92798 -9.92316 -9.90299 -9.90108 -9.89803 -7.67838 -5.70170 -5.69709 -5.68677 -0.98694 -0.87794 -0.82745 -0.75522 -0.74000 -0.72299 -0.71122 -0.68047 -0.64421 -0.63057 -0.60530 -0.58646 -0.56018 -0.54839 -0.54055 -0.52706 -0.49006 -0.46918 -0.44832 -0.44046 -0.42668 -0.41898 -0.41547 -0.41224 -0.40024 -0.39055 -0.38302 -0.37419 -0.36101 -0.35446 -0.34344 -0.33664 -0.33224 -0.32055 -0.31486 -0.30928 -0.30060 -0.29792 -0.29482 -0.28735 -0.28026 -0.27543 -0.24830 -0.24553 -0.22848 -0.20786 -0.20067 -0.17410 -0.07461 -0.07414 -0.05362 0.00302 0.01992 0.03559 0.04174 0.04727 0.04898 0.06752 0.07619 0.07826 0.08845 0.09469 0.10779 0.11331 0.11896 0.13168 0.13286 0.13841 0.14109 0.14454 0.15280 0.15757 0.16378 0.16989 0.17786 0.18054 0.18498 0.19265 0.19780 0.20169 0.20264 0.21398 0.21979 0.23261 0.23397 0.23717 0.24157 0.25217 0.25649 0.26649 0.27898 0.28013 0.29106 0.29396 0.29731 0.30327 0.31267 0.31814 0.32032 0.33145 0.34383 0.34502 0.35179 0.36169 0.37213 0.37325 0.38025 0.39569 0.40050 0.40566 0.40768 0.42415 0.44017 0.44730 0.45180 0.45952 0.46901 0.47655 0.49192 0.49449 0.49759 0.52012 0.53428 0.53988 0.56369 0.57641 0.58065 0.59589 0.61130 0.62640 0.63758 0.68469 0.71185 0.73254 0.75586 0.75949 0.77698 0.79042 0.79701 0.81963 0.84130 0.85924 0.88498 0.89093 0.90089 0.91098 0.93738 0.95340 0.96100 0.96634 0.98016 0.99361 1.00064 1.01104 1.01488 1.04348 1.05328 1.07292 1.09953 1.10433 1.11500 1.14162 1.14891 1.15555 1.16023 1.17369 1.18202 1.20815 1.22346 1.28112 1.32989 1.34766 1.43400 1.47500 1.56236 1.77985 5.11862 5.15087 5.15373 7.33071 12.72080 22.28212 22.45058 22.48047 22.52155 22.53650 22.55748 22.60155 22.61105 22.61902 22.65935 22.67113 22.70821 31.50750 31.51442 41.54899 191.55548 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 31 32 33 34 35 36 I S O N N C 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 H H H H 0.107658 -0.029038 -0.258591 -0.285082 -0.050195 -0.361161 -0.390090 -0.394845 -0.374983 -0.285980 -0.288106 -0.705749 0.173508 -0.315340 -0.072745 -0.284836 -0.287933 0.190814 0.192324 0.221140 0.183205 0.214048 0.211044 0.179463 0.212919 0.222725 0.224207 0.241529 0.183771 0.229398 0.246740 0.282907 0.261449 0.090536 0.258889 0.256401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I S O N N C C C C C C C C C C C C 0.107658 0.061497 -0.258591 -0.043553 -0.050195 0.021977 0.014255 0.030247 0.017399 0.160952 0.125063 -0.176102 0.173508 -0.053891 0.186144 -0.028435 -0.287933 0.00000 1.62009737e-01 3.93775311e-01 7.48954636e-01 3.18662473e+02 -8.84984562e+00 1.56153941e+02 -1.59010187e+00 -4.06054056e+00 1.07139852e+02 -4.9669 -1.4353 0.0007 0.0017 0.0017 9.2450 11.3521 17.8415 25.9526 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1238 17.3149 25.8853 38.2714 57.2127 64.3729 80.8458 98.7545 106.1550 120.5824 132.1864 136.0595 159.2378 169.4604 192.0240 208.2091 227.6796 260.8989 291.1638 324.6153 357.2393 416.6038 448.8640 459.2857 507.1275 517.4376 615.5104 639.4197 671.1487 689.6518 735.5623 737.7328 747.4861 771.8203 812.7088 828.7383 836.8916 844.2090 912.5396 944.2639 956.1941 956.7712 965.6683 999.6598 1013.3336 1043.4036 1061.0821 1064.2946 1071.9773 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