Gaussian 09 GINC-KIMIK2026 CBGUSER 000274890 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,10,11,9,17,8,19,20,18,6,7,4,5,3,1,2/E:(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s7;s17;s1s18;s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6054.inp" -scrdir="/scratch/" chk=000274890.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274890 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 R32 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 4 5 9 6 10 7 11 8 12 8 17 21 13 22 15 23 14 24 16 25 14 26 27 16 28 29 18 30 19 20 1.1555 1.1556 1.4578 1.416 1.4215 1.4142 1.4212 1.4567 1.4211 1.443 1.4216 1.3651 1.469 1.0926 1.3804 1.092 1.3809 1.0914 1.381 1.0893 1.3802 1.0901 1.4135 1.0894 1.0897 1.415 1.0898 1.0894 1.3512 1.101 1.436 1.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 7 7 18 17 17 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 7 21 21 13 22 22 15 23 23 14 24 24 16 25 25 14 26 26 13 27 27 16 28 28 15 29 29 18 30 30 19 20 20 119.9439 121.2179 118.8372 119.2769 122.1097 118.6128 119.1601 119.2714 121.5635 119.7169 119.8844 120.3986 120.6075 118.7557 120.6023 121.2815 117.5141 121.1998 121.0218 118.9691 120.0089 120.7934 119.1247 120.0818 120.7486 119.7324 119.5165 120.3441 119.1455 120.5099 120.0125 120.6059 119.3812 120.1009 120.5444 119.3544 120.3629 120.4562 119.1808 120.0013 120.6643 119.3344 125.3194 114.7975 119.8823 120.9688 124.1299 114.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 1 2 1 2 19 20 19 20 18 18 18 18 27 3 27 3 -1 -1 -2 -2 179.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1844 180.2459 180.0117 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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 5 5 8 8 3 3 22 22 4 4 23 23 5 5 24 24 6 6 25 25 9 9 26 26 10 10 28 28 7 7 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 6 10 6 10 7 11 7 11 13 22 13 22 8 12 8 12 15 23 15 23 8 17 8 17 14 24 14 24 7 21 7 21 16 25 16 25 6 21 6 21 18 30 18 30 14 26 14 26 16 28 16 28 13 27 13 27 15 29 15 29 11 27 11 27 12 29 12 29 19 20 19 20 -0.4495 179.8312 179.1755 -0.5438 -0.5478 178.6466 179.8183 -0.9874 -179.1909 0.6273 0.4382 -179.7437 0.7656 -179.3567 -179.5053 0.3724 179.4835 -0.403 -0.2376 179.876 1.2717 -176.6023 -177.9035 4.2225 0.8978 -178.5297 -179.9279 0.6446 -0.0541 179.1746 -179.9311 -0.7025 -0.2398 179.5067 179.6371 -0.6165 -0.9736 179.8261 176.861 -2.3393 -131.6932 48.6259 50.4326 -129.2482 0.2282 179.9911 -179.588 0.1748 -0.0355 -179.9295 179.8499 -0.0441 -0.2322 179.975 179.1965 -0.5963 -0.0368 179.8707 -179.7797 0.1278 -0.3356 179.4597 179.8986 -0.3061 0.1755 -179.7332 -179.9292 0.1621 -179.0414 1.527 0.6245 -178.8072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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= 9870 NPrTT= 51810 LenC2= 8830 LenP2D= 29389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.01398 0.01537 0.01678 0.01690 0.01728 0.01736 0.01770 0.01954 0.01979 0.01986 0.01991 0.02018 0.02033 0.02069 0.02075 0.02110 0.02113 0.02136 0.02149 0.02171 0.02216 0.02222 0.02501 0.03523 0.06134 0.07090 0.07382 0.08235 0.15158 0.15695 0.15966 0.15994 0.16000 0.16000 0.16000 0.16005 0.16048 0.16151 0.21846 0.21965 0.22141 0.22493 0.22829 0.23183 0.24084 0.24418 0.24738 0.24922 0.25268 0.25428 0.31455 0.33573 0.34525 0.34604 0.34736 0.34809 0.34821 0.34847 0.34865 0.34878 0.34893 0.35667 0.36631 0.38121 0.38549 0.39172 0.39551 0.39949 0.40422 0.40609 0.40889 0.42121 0.42900 0.43668 0.44286 0.47248 0.47262 0.48391 0.48523 0.50051 0.55240 1.06796 1.30811 RFO step: Lambda=-1.54405880D-06. 1 2 3 0.00132356 0.00000405 0.00000000 0.00000335 0.00000018 0.00000018 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 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.26178 2.26262 2.77149 2.73109 2.70038 2.72468 2.69752 2.78567 2.70288 2.70663 2.70683 2.64442 2.75630 2.06637 2.64429 2.06596 2.65081 2.06623 2.64587 2.06630 2.64033 2.07096 2.68441 2.06908 2.06919 2.69364 2.06999 2.06852 2.62905 2.07061 2.72357 2.71777 2.09700 2.11575 2.07040 2.07293 2.15496 2.05530 2.08647 2.06670 2.12986 2.09329 2.09818 2.09167 2.07474 2.08599 2.12159 2.14166 2.04376 2.09725 2.12449 2.09009 2.06860 2.11612 2.09999 2.06708 2.12362 2.10101 2.05836 2.10606 2.07274 2.10437 2.08905 2.09705 2.09705 2.09176 2.09403 2.09737 2.10672 2.08826 2.08820 2.08399 2.10385 2.09535 2.27868 2.02664 1.97784 2.08119 2.19239 2.00950 3.13518 3.17064 3.14713 3.14804 -0.00186 -3.14048 3.12992 -0.00870 -0.01728 3.10568 3.13388 -0.02635 -3.12346 0.01382 0.00847 -3.13744 0.01334 -3.13812 -3.13105 0.00067 3.13650 -0.00442 -0.00215 3.14011 0.02514 -3.07251 -3.09711 0.08842 0.02680 -3.09268 -3.13391 0.02979 -0.00536 3.10152 -3.13711 -0.03024 0.00225 3.13947 3.13398 -0.01199 -0.01402 -3.11987 3.08270 -0.02314 -2.87135 0.27811 0.31540 -2.81833 0.01017 -3.14103 -3.12716 0.00483 0.00077 -3.14094 -3.14149 -0.00001 -0.00844 3.14077 3.11157 -0.02241 -0.00367 3.13853 -3.14081 0.00138 -0.01036 3.12361 3.14084 -0.00838 0.00219 -3.14000 -3.13929 0.00171 -3.10892 0.04906 0.02499 -3.10022 0.00008 0.00011 -0.00008 0.00003 -0.00004 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00007 0.00005 0.00004 0.00004 0.00005 0.00006 0.00004 0.00006 0.00002 0.00007 0.00002 0.00002 0.00007 0.00001 0.00002 -0.00009 0.00000 0.00005 0.00008 0.00002 -0.00006 0.00004 0.00001 -0.00007 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00010 -0.00010 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00019 0.00014 0.00005 -0.00001 -0.00010 0.00011 0.00026 -0.00017 -0.00044 -0.00022 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 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 0.00006 0.00000 0.00004 -0.00002 0.00019 0.00019 -0.00004 -0.00005 0.00004 0.00013 0.00002 -0.00011 0.00000 0.00005 0.00003 0.00004 0.00018 0.00013 0.00015 0.00007 0.00009 0.00009 0.00015 0.00014 0.00013 0.00007 0.00019 0.00006 0.00007 0.00017 0.00006 0.00007 -0.00006 0.00009 0.00017 0.00012 -0.00002 0.00001 0.00001 -0.00006 -0.00004 0.00011 0.00013 0.00016 -0.00029 0.00003 -0.00001 -0.00002 -0.00006 -0.00002 0.00006 -0.00003 0.00016 -0.00014 -0.00007 -0.00005 0.00012 -0.00010 0.00003 0.00007 -0.00012 -0.00011 0.00023 -0.00005 -0.00003 0.00008 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00066 0.00046 0.00020 0.00005 -0.00053 0.00049 0.00294 -0.00163 -0.00625 -0.00260 0.00034 0.00047 0.00021 0.00035 -0.00046 -0.00054 -0.00034 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0.00000 -0.00001 -0.00005 0.00005 0.00006 0.00010 -0.00015 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00006 0.00001 -0.00004 0.00003 0.00030 -0.00008 -0.00022 -0.00003 0.00028 -0.00025 0.00046 -0.00005 0.00012 -0.00038 -0.00023 -0.00028 -0.00025 -0.00030 0.00040 0.00033 0.00042 0.00035 -0.00022 -0.00026 -0.00024 -0.00028 0.00011 0.00007 0.00016 0.00012 0.00001 -0.00006 -0.00004 -0.00011 -0.00044 -0.00060 -0.00037 -0.00052 -0.00022 -0.00031 -0.00029 -0.00038 -0.00016 0.00021 -0.00012 0.00025 -0.00014 -0.00007 -0.00019 -0.00012 0.00032 -0.00005 0.00049 0.00012 -0.00201 -0.00209 -0.00218 -0.00225 -0.00001 -0.00006 0.00003 -0.00002 0.00000 0.00000 0.00007 0.00007 -0.00004 -0.00009 0.00005 0.00000 0.00010 0.00011 0.00002 0.00003 0.00016 0.00021 0.00021 0.00026 -0.00002 -0.00003 -0.00002 -0.00003 0.00060 -0.00006 0.00067 0.00001 0.00008 0.00009 -0.00017 0.00002 -0.00005 0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00008 0.00018 0.00012 0.00009 0.00009 0.00007 0.00011 0.00011 0.00009 0.00011 0.00005 0.00014 0.00004 0.00005 0.00015 0.00003 0.00005 -0.00005 0.00000 0.00011 0.00013 0.00004 -0.00016 0.00012 0.00001 -0.00016 0.00015 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00007 -0.00007 0.00018 -0.00012 0.00003 0.00007 -0.00009 -0.00009 -0.00003 0.00013 -0.00010 -0.00002 0.00012 -0.00006 -0.00001 0.00008 -0.00004 -0.00001 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00004 0.00002 -0.00036 0.00037 -0.00002 0.00002 -0.00025 0.00024 0.00341 -0.00168 -0.00613 -0.00299 0.00011 0.00019 -0.00004 0.00004 -0.00007 -0.00021 0.00008 -0.00006 0.00011 0.00010 -0.00003 -0.00005 0.00005 0.00011 -0.00003 0.00003 -0.00010 -0.00009 -0.00002 -0.00001 -0.00013 0.00007 0.00001 0.00021 0.00010 0.00015 -0.00004 0.00000 -0.00026 -0.00008 -0.00032 -0.00014 -0.00003 -0.00006 0.00003 0.00000 0.00030 0.00011 0.00010 -0.00009 0.00092 0.00155 0.00113 0.00175 0.00009 0.00002 0.00010 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 0.00010 -0.00009 0.00005 0.00001 -0.00006 0.00004 -0.00003 -0.00005 -0.00020 0.00002 -0.00013 0.00001 0.00008 0.00002 0.00009 0.00125 0.00020 0.00064 -0.00042 2.26186 2.26271 2.77132 2.73111 2.70033 2.72473 2.69748 2.78566 2.70288 2.70665 2.70683 2.64450 2.75649 2.06649 2.64438 2.06605 2.65088 2.06634 2.64598 2.06640 2.64044 2.07102 2.68456 2.06912 2.06924 2.69379 2.07003 2.06857 2.62900 2.07061 2.72367 2.71790 2.09704 2.11559 2.07051 2.07293 2.15480 2.05545 2.08650 2.06671 2.12982 2.09326 2.09814 2.09174 2.07467 2.08617 2.12147 2.14169 2.04382 2.09716 2.12440 2.09005 2.06872 2.11601 2.09998 2.06720 2.12355 2.10099 2.05843 2.10601 2.07274 2.10443 2.08906 2.09701 2.09707 2.09177 2.09400 2.09739 2.10673 2.08821 2.08825 2.08402 2.10381 2.09536 2.27832 2.02702 1.97782 2.08121 2.19214 2.00974 3.13859 3.16896 3.14100 3.14506 -0.00175 -3.14029 3.12988 -0.00866 -0.01734 3.10548 3.13396 -0.02641 -3.12335 0.01392 0.00843 -3.13749 0.01339 -3.13801 -3.13108 0.00070 3.13640 -0.00451 -0.00217 3.14011 0.02501 -3.07244 -3.09710 0.08863 0.02691 -3.09253 -3.13395 0.02979 -0.00561 3.10144 -3.13743 -0.03038 0.00223 3.13941 3.13401 -0.01199 -0.01372 -3.11975 3.08280 -0.02323 -2.87043 0.27965 0.31652 -2.81658 0.01026 -3.14101 -3.12706 0.00486 0.00076 -3.14096 -3.14150 -0.00003 -0.00849 3.14086 3.11148 -0.02236 -0.00366 3.13846 -3.14077 0.00136 -0.01041 3.12341 3.14086 -0.00851 0.00220 -3.13992 -3.13927 0.00180 -3.10767 0.04926 0.02563 -3.10064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000059 0.008913 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.505105e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 4 5 9 6 10 7 11 8 12 8 17 21 13 22 15 23 14 24 16 25 14 26 27 16 28 29 18 30 19 20 1.1969 1.1973 1.4666 1.4452 1.429 1.4418 1.4275 1.4741 1.4303 1.4323 1.4324 1.3994 1.4586 1.0935 1.3993 1.0933 1.4028 1.0934 1.4001 1.0934 1.3972 1.0959 1.4205 1.0949 1.095 1.4254 1.0954 1.0946 1.3912 1.0957 1.4412 1.4382 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 4 4 15 5 5 14 6 6 16 9 9 14 11 11 13 10 10 16 12 12 15 7 7 18 17 17 19 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 6 10 10 7 11 11 8 12 12 8 17 17 7 21 21 13 22 22 15 23 23 14 24 24 16 25 25 14 26 26 13 27 27 16 28 28 15 29 29 18 30 30 19 20 20 120.1494 121.2233 118.625 118.7699 123.47 117.7599 119.5461 118.4129 122.032 119.9368 120.2169 119.8438 118.8741 119.5182 121.5583 122.7078 117.0985 120.1637 121.7246 119.7531 118.5219 121.2445 120.3207 118.4348 121.6743 120.3788 117.9352 120.6683 118.7595 120.5717 119.6937 120.152 120.1519 119.8489 119.9793 120.1703 120.7063 119.6485 119.6452 119.4037 120.5417 120.0546 130.5587 116.1182 113.3218 119.2434 125.6148 115.1357 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A49 A50 A51 1 2 1 19 20 19 18 18 18 27 3 27 -1 -1 -2 179.6328 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004 181.6646 180.3175 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 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 8 8 5 5 17 17 5 5 8 8 3 3 22 22 4 4 23 23 5 5 24 24 6 6 25 25 9 9 26 26 10 10 28 28 7 7 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 6 10 6 10 7 11 7 11 13 22 13 22 8 12 8 12 15 23 15 23 8 17 8 17 14 24 14 24 7 21 7 21 16 25 16 25 6 21 6 21 18 30 18 30 14 26 14 26 16 28 16 28 13 27 13 27 15 29 15 29 11 27 11 27 12 29 12 29 19 20 19 -0.1065 -179.9361 179.3311 -0.4985 -0.9898 177.9424 179.5581 -1.5097 -178.9608 0.792 0.4852 -179.762 0.7646 -179.8012 -179.396 0.0383 179.708 -0.2534 -0.1233 179.9153 1.4407 -176.0419 -177.4515 5.0659 1.5358 -177.1975 -179.56 1.7067 -0.307 177.7039 -179.7433 -1.7324 0.1291 179.8785 179.5638 -0.6867 -0.8033 -178.7552 176.6258 -1.326 -164.516 15.9344 18.0711 -161.4785 0.5826 -179.9675 -179.1732 0.2767 0.0439 -179.9627 -179.994 -0.0006 -0.4834 179.9527 178.2797 -1.2842 -0.2102 179.8243 -179.9551 0.0793 -0.5935 178.9696 179.9566 -0.4803 0.1255 -179.9088 -179.8679 0.0978 -178.128 2.8109 1.4316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 244.2059999999999 AuxInfo=1/0/N:16,15,14,13,12,10,11,9,17,8,19,20,18,6,7,4,5,3,1,2/E:(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s7;s17;s1s18;s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.368722 0.000000 7.243089 5.693603 0.000000 7.751179 5.562158 1.457776 0.000000 5.888041 4.914765 1.415993 2.488141 0.000000 7.033444 4.595001 2.478178 1.414184 2.856175 0.000000 4.916614 3.776431 2.477328 2.853469 1.456714 2.447687 0.000000 5.598236 3.579932 2.842489 2.470867 2.451614 1.442964 1.365084 0.000000 8.287141 6.936949 1.421470 2.508723 2.442794 3.785204 3.773676 4.263584 0.000000 9.163141 6.715517 2.519378 1.421168 3.799321 2.438149 4.273822 3.761695 2.949971 0.000000 5.788792 5.626971 2.447925 3.784214 1.421098 4.276959 2.511719 3.751602 2.796529 4.967007 0.000000 7.923008 5.054466 3.782871 2.454445 4.277738 1.421615 3.737506 2.485787 4.962587 2.803139 5.698449 0.000000 8.205094 7.438271 2.438971 3.774388 2.816447 4.917028 4.273056 5.095513 1.380401 4.330315 2.421347 6.196784 0.000000 7.038602 6.854551 2.819983 4.277653 2.435860 5.116210 3.774338 4.887218 2.419763 5.178620 1.380988 6.508375 1.413460 0.000000 9.831364 7.018475 3.780005 2.436387 4.924405 2.805897 5.092790 4.248845 4.330640 1.380902 6.197503 2.420778 5.710872 6.522465 0.000000 9.273510 6.277419 4.281203 2.823712 5.121100 2.430705 4.877786 3.748267 5.178228 2.425804 6.509748 1.380176 6.523631 7.100512 1.415008 0.000000 3.482821 3.530871 3.809050 4.321368 2.517758 3.798109 1.469048 2.462383 4.959867 5.741501 2.909777 4.947118 5.153999 4.290176 6.527094 6.192502 0.000000 2.591435 2.589659 4.893260 5.245602 3.664435 4.508142 2.505821 3.101579 6.077149 6.639966 4.015291 5.453352 6.278526 5.375175 7.285641 6.772398 1.351229 0.000000 1.155464 3.448196 6.172865 6.626724 4.853300 5.900846 3.813730 4.472209 7.272291 8.033537 4.911076 6.810691 7.297301 6.221104 8.693387 8.151435 2.425849 1.435981 0.000000 3.452259 1.155609 5.192184 5.266160 4.206704 4.368885 3.005331 3.117880 6.437893 6.554695 4.801811 5.073746 6.822656 6.102160 7.019935 6.372441 2.461045 1.434053 2.419204 0.000000 5.280661 3.116889 3.934685 3.441435 3.454358 2.175462 2.145355 1.092618 5.355965 4.611907 4.652872 2.679472 6.167582 5.871667 4.851559 4.055311 2.699539 2.936250 4.199562 2.749882 0.000000 9.308834 7.666549 2.171820 2.721601 3.428713 4.126493 4.646078 4.901945 1.092039 2.591199 3.888563 5.080612 2.146139 3.412140 3.915052 4.998559 5.928666 7.021417 8.268248 7.270607 5.973556 0.000000 9.824545 7.548833 2.741726 2.172729 4.148481 3.425256 4.921148 4.639381 2.602397 1.091410 5.091453 3.894544 3.921908 5.005653 2.146840 3.416902 6.368674 7.346197 8.712385 7.345114 5.570032 1.881923 0.000000 4.909334 5.431628 3.434870 4.661774 2.177504 4.914057 2.739829 4.097296 3.885697 5.931031 1.089291 6.313866 3.407445 2.139145 7.097587 7.264665 2.544236 3.506781 4.147122 4.489820 4.820868 4.977705 6.135822 0.000000 7.658342 4.701100 4.648524 3.435818 4.897343 2.172264 4.059742 2.698600 5.917851 3.893188 6.298211 1.090079 7.086719 7.250039 3.414802 2.149602 5.033445 5.320595 6.592253 4.816545 2.429901 6.120106 4.984595 6.770060 0.000000 9.170567 8.464809 3.429836 4.657002 3.905792 5.890565 5.362441 6.162092 2.150263 4.978288 3.401383 7.108839 1.089417 2.166945 6.343907 7.298634 6.213245 7.327089 8.301340 7.870943 7.240625 2.481237 4.363122 4.296567 8.045485 0.000000 7.271458 7.548558 3.909548 5.367194 3.427425 6.181592 4.659564 5.858674 3.400094 6.241112 2.150341 7.582357 2.166850 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0.54336 -0.17036 0.36773 -0.95536 -0.62237 -2.03613 3.19173 -2.30247 0.78616 0.02293 -0.96175 0.22915 -0.11113 -0.06422 0.01591 -0.03857 -0.00840 0.01326 0.00322 -0.00598 -0.00420 0.18505 -0.02537 -0.01087 0.04891 0.03100 0.02352 -0.00212 -0.00613 -0.00011 0.00529 -0.09754 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16038 0.82963 0.95110 0.74277 1.07353 0.82163 0.83901 0.14226 0.20329 0.19759 1.16038 0.82961 0.95062 0.75145 0.82958 0.92275 0.98132 0.19272 0.18226 0.16668 1.17430 0.81370 0.75196 0.45205 0.92060 0.92506 0.78028 -0.16629 -0.09054 0.20777 1.17430 0.81369 0.75320 0.46271 0.92705 0.92124 0.77574 -0.10164 -0.10705 0.20317 1.17430 0.81373 0.75039 0.47632 0.92327 0.91490 0.78842 -0.22806 -0.03236 0.20258 1.17430 0.81374 0.75402 0.43717 0.91847 0.93154 0.78065 -0.15399 -0.29857 0.20190 1.17426 0.81376 0.75058 0.41048 0.89709 0.93719 0.80438 -0.13454 -0.17726 0.19294 1.17435 0.81379 0.75194 0.59793 0.92275 0.95289 0.74994 0.26711 0.23042 0.24086 1.17433 0.81396 0.75140 0.54138 0.94601 0.92370 0.76476 0.18217 0.04988 0.23724 1.17433 0.81397 0.75157 0.53093 0.91902 0.95011 0.76681 0.06624 0.13810 0.23733 1.17433 0.81395 0.75112 0.54848 0.94385 0.92446 0.76847 0.18605 0.02561 0.24607 1.17435 0.81394 0.75396 0.55112 0.93622 0.93476 0.75832 0.13935 0.15107 0.23742 1.17437 0.81407 0.75392 0.53374 0.91981 0.94800 0.75600 0.01080 0.12276 0.23364 1.17438 0.81408 0.75470 0.53381 0.92221 0.94593 0.75525 0.02609 0.10352 0.22988 1.17438 0.81407 0.75508 0.53201 0.94641 0.92209 0.75176 0.15712 -0.02702 0.23423 1.17437 0.81410 0.75473 0.53078 0.93053 0.93649 0.75764 0.01739 0.09729 0.23139 1.17442 0.81378 0.75803 0.61571 0.92826 0.81929 0.84415 0.07378 0.19557 0.18160 1.17421 0.81415 0.75053 0.34678 0.89354 0.89324 0.88232 -0.08808 0.02985 -0.01425 1.17451 0.81359 0.77892 0.32297 0.94834 0.80934 0.81749 0.16158 0.22312 0.22438 1.17451 0.81355 0.77806 0.32458 0.81430 0.86622 0.89523 0.23227 0.18895 0.17280 0.51566 0.21899 0.52030 0.25269 0.52050 0.25450 0.52033 0.22960 0.51822 0.22617 0.51818 0.24343 0.51801 0.24359 0.51810 0.24420 0.51802 0.24264 0.50898 0.21496 -5.6706 -2.7469 -1.7824 6.5481 -127.4538 -103.4488 -123.6709 -10.0702 -3.6415 -5.4882 -9.2626 14.7424 -5.4797 -10.0702 -3.6415 -5.4882 -244.3340 -58.4747 -2.5940 -33.8033 -41.4437 31.9311 3.3514 -19.4945 -14.2692 -6.1952 -5859.3590 -2366.6751 -388.3784 -397.8365 194.7754 -240.9501 -174.3626 42.3302 -147.7580 -1204.5798 -975.6059 -588.2366 -28.8487 -32.9130 -87.3340 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 0 244.2059999999999 AuxInfo=1/0/N:16,15,14,13,12,10,11,9,17,8,19,20,18,6,7,4,5,3,1,2/E:(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s7;s17;s1s18;s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.436756 0.000000 7.346362 6.275676 0.000000 7.874410 5.954616 1.466608 0.000000 5.957481 5.466925 1.445230 2.523644 0.000000 7.145252 4.683249 2.503062 1.441836 2.886464 0.000000 4.976326 4.032786 2.522466 2.908881 1.474113 2.485102 0.000000 5.718812 3.561276 2.862873 2.488276 2.474561 1.432288 1.399365 0.000000 8.384761 7.664261 1.428979 2.523031 2.471730 3.820575 3.820459 4.291489 0.000000 9.291578 7.102416 2.549073 1.427467 3.851587 2.456382 4.334440 3.772586 2.994784 0.000000 5.864973 6.342928 2.470146 3.817475 1.430304 4.315964 2.540742 3.794711 2.810588 5.018622 0.000000 8.038890 4.888616 3.820474 2.491874 4.318654 1.432391 3.777992 2.478930 5.013697 2.827705 5.748187 0.000000 8.302519 8.288415 2.470405 3.811876 2.858248 4.973312 4.332294 5.148087 1.399297 4.394012 2.440927 6.267507 0.000000 7.125954 7.701840 2.854473 4.320886 2.471690 5.173099 3.827087 4.945994 2.438289 5.243591 1.400134 6.577596 1.420531 0.000000 9.967402 7.221078 3.828074 2.466295 4.988972 2.827661 5.159395 4.259860 4.397120 1.402751 6.265115 2.437122 5.796244 6.606976 0.000000 9.409328 6.232362 4.336839 2.871040 5.186433 2.458772 4.942566 3.760426 5.249526 2.457957 6.581086 1.397203 6.614490 7.190349 1.425413 0.000000 3.529801 3.637114 3.849325 4.366101 2.533604 3.822535 1.458572 2.494416 5.004406 5.791252 2.953955 4.971418 5.215684 4.353088 6.579230 6.240008 0.000000 2.638108 2.635221 5.097307 5.386606 3.862760 4.548523 2.588795 3.118530 6.325103 6.778597 4.301055 5.432479 6.583616 5.697610 7.375159 6.797685 1.391233 0.000000 1.196881 3.486585 6.291029 6.733196 4.945753 5.963540 3.854771 4.534498 7.407781 8.143200 5.049170 6.853575 7.459694 6.386679 8.788916 8.222706 2.443729 1.441249 0.000000 3.503490 1.197326 5.602388 5.531949 4.607997 4.413130 3.178214 3.082351 6.948876 6.813263 5.340627 4.953684 7.433342 6.726561 7.153141 6.342451 2.516786 1.438181 2.430318 0.000000 5.412057 2.638967 3.955551 3.458536 3.475530 2.161942 2.166022 1.093476 5.384354 4.617019 4.698525 2.657063 6.221284 5.932870 4.850147 4.050645 2.728550 2.839347 4.234757 2.377056 0.000000 9.417041 8.394054 2.188097 2.748795 3.466212 4.179406 4.705882 4.941306 1.093259 2.654652 3.903649 5.153463 2.148065 3.421480 4.003819 5.091960 5.981271 7.266249 8.409562 7.775073 6.013522 0.000000 9.980260 8.078491 2.802280 2.192965 4.235634 3.457616 5.010800 4.672948 2.685330 1.093403 5.179616 3.920604 4.021781 5.107055 2.150319 3.436912 6.451458 7.549480 8.864658 7.713331 5.594634 1.981405 0.000000 4.994942 6.136966 3.469133 4.712440 2.196181 4.972501 2.782242 4.167800 3.903226 5.994850 1.093441 6.382240 3.419342 2.142526 7.178253 7.352156 2.615417 3.827795 4.310937 5.041146 4.898096 4.995979 6.231924 0.000000 7.761133 4.216907 4.684200 3.475658 4.928764 2.182498 4.085232 2.687260 5.967195 3.923504 6.340657 1.095907 7.154187 7.313851 3.438279 2.170433 5.041480 5.220433 6.598519 4.494837 2.397485 6.193293 5.016493 6.831910 0.000000 9.277287 9.375663 3.459609 4.688843 3.953150 5.945211 5.427184 6.215941 2.167025 5.034783 3.432993 7.177282 1.094909 2.186144 6.423411 7.384838 6.284314 7.652571 8.480659 8.521811 7.296013 2.471334 4.452698 4.318813 8.112448 0.000000 7.338915 8.440419 3.949390 5.415713 3.459950 6.240259 4.705221 5.917488 3.430968 6.314832 2.165981 7.653672 2.186391 1.094968 7.687765 8.284893 4.984681 6.264971 6.749633 7.406122 6.856390 4.323541 6.116057 2.459679 8.361081 2.520812 0.000000 11.061372 8.255266 4.711364 3.453805 5.966355 3.923054 6.231713 5.355246 5.045890 2.165134 7.178599 3.427099 6.427960 7.381368 1.095394 2.185476 7.660919 8.470340 9.883749 8.230689 5.926636 4.445764 2.465268 8.136400 4.342470 6.916563 8.437968 0.000000 10.158638 6.681095 5.431448 3.965584 6.253391 3.454551 5.910255 4.645816 6.320153 3.445769 7.658040 2.169039 7.694182 8.284844 2.189254 1.094614 7.139111 7.566476 8.979258 6.956461 4.747773 6.100148 4.331271 8.402480 2.510844 8.439625 9.379317 2.515441 0.000000 3.367360 4.610614 4.127872 4.935230 2.701936 4.641321 2.176040 3.429448 5.054375 6.349080 2.576167 5.886597 4.978724 3.902445 7.280506 7.089665 1.095719 2.084019 2.541720 3.437910 3.780813 6.103218 6.873085 1.923459 6.045571 5.984225 4.342344 8.335941 8.036941 0.000000 0.4764129 0.2563505 0.1683615 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= 213 213 213 213 213 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 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= 9870 NPrTT= 51810 LenC2= 8773 LenP2D= 29109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.41D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -800.059433122509 -800.128089352312 -0.068656229803 -800.158435671269 -0.030346318957 -799.825548976269 0.332886695001 -800.266605348666 -0.441056372398 -800.288722323733 -0.022116975067 -800.289404502057 -0.000682178324 -800.289513666343 -0.000109164285 -800.289523058026 -0.000009391683 -800.289525011672 -0.000001953647 -800.289296894232 0.000228117440 -800.289296844625 0.000000049607 -800.289297336132 -0.000000491506 -800.289297551880 -0.000000215748 -800.289297588565 -0.000000036685 -800.289297590796 -0.000000002231 -800.289297591321 -0.000000000525 -800.289297591420 -0.000000000099 -800.289297591415 0.000000000005 -800.289297591 19 7.970749384977e+02 -4.439536787687e+03 1.551416791424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23097942e+00 -1.08072182e+00 -7.01246553e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.087153111 -0.001761844 -0.023486429 -0.018577427 0.054939532 0.068436178 -0.012505194 0.000578442 0.001329663 -0.005279731 -0.012485406 0.001014831 0.008713305 0.003849858 -0.004473408 0.012275894 0.010636662 -0.001847993 0.013936255 -0.014957549 -0.001003103 -0.016044107 0.016934821 0.004670509 -0.009505933 0.008588319 0.001063563 0.003951082 -0.012577795 -0.000229529 0.007829259 0.007694367 -0.001895515 0.009970699 0.003589413 -0.001916210 0.000937475 -0.012503980 0.000309690 0.000461218 -0.013190401 0.000369909 -0.011026320 0.006500229 0.001327498 -0.010909423 0.006974189 0.001602509 -0.021267716 -0.016549314 -0.013210714 0.020460671 0.012519466 0.005929742 -0.080174481 0.001524896 0.020084444 0.014768247 -0.051013173 -0.062084787 0.001583508 0.001230033 -0.001176212 0.000078122 -0.002873580 0.000253553 -0.002900468 0.000981174 0.000403981 0.003781158 -0.000128215 0.000333127 0.002190758 0.003257972 -0.000440561 -0.002305539 -0.003168784 0.000539335 0.002574600 -0.002837192 -0.000201357 -0.003747002 -0.000692085 0.000530825 -0.001515167 0.003634000 0.000163092 0.005093148 0.001305945 0.003603369 0.087153111 0.019529118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.304151274250 -800.304291041608 -0.000139767358 -800.304291227276 -0.000000185668 -800.304291681683 -0.000000454408 -800.304168364297 0.000123317387 -800.304168619005 -0.000000254709 -800.304168478729 0.000000140276 -800.304168783522 -0.000000304793 -800.304168806370 -0.000000022848 -800.304168807096 -0.000000000726 -800.304168807273 -0.000000000177 -800.304168807264 0.000000000009 -800.304168807311 -0.000000000046 -800.304168807 13 7.960922961464e+02 -4.399506833400e+03 1.531891721894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -14.038409 -14.032373 -9.996339 -9.973621 -9.969280 -9.967396 -9.953793 -9.947548 -9.946611 -9.944651 -9.942451 -9.939184 -9.933168 -9.930415 -9.930107 -9.929343 -9.929241 -9.928768 -9.928253 -9.927812 -0.862952 -0.850479 -0.831381 -0.797486 -0.789124 -0.755894 -0.729518 -0.714297 -0.684332 -0.679297 -0.640431 -0.595549 -0.585531 -0.577969 -0.549969 -0.547212 -0.508240 -0.499979 -0.475380 -0.456200 -0.451202 -0.436906 -0.413347 -0.410101 -0.401279 -0.398802 -0.392439 -0.383430 -0.379506 -0.377067 -0.346924 -0.343994 -0.341326 -0.330787 -0.324083 -0.320471 -0.319868 -0.317508 -0.314030 -0.309276 -0.303785 -0.281185 -0.271075 -0.254752 -0.227587 -0.217185 -0.138264 -0.087598 -0.080131 -0.055834 -0.050745 -0.026184 -0.019149 -0.007989 0.014003 0.056810 0.062569 0.068681 0.076794 0.085157 0.089125 0.092585 0.113846 0.114637 0.117328 0.130224 0.132220 0.147232 0.158889 0.176161 0.181320 0.187606 0.198032 0.201778 0.208725 0.211141 0.213601 0.223781 0.227980 0.237745 0.245817 0.248036 0.256819 0.261840 0.264455 0.266858 0.280907 0.290468 0.291428 0.301644 0.305819 0.307701 0.314261 0.316361 0.328055 0.328977 0.337309 0.341733 0.347775 0.350370 0.353174 0.354582 0.359746 0.362106 0.368447 0.376926 0.383512 0.393146 0.397723 0.400146 0.405463 0.409814 0.416347 0.421699 0.423964 0.441795 0.448241 0.452327 0.455200 0.464408 0.479155 0.492446 0.502004 0.512924 0.521160 0.533410 0.542013 0.551052 0.568439 0.581559 0.591563 0.593365 0.600742 0.603066 0.608713 0.617221 0.622100 0.631750 0.644606 0.649499 0.669887 0.688098 0.703114 0.757682 0.798464 0.800562 0.813915 0.815629 0.835812 0.872325 0.878689 0.922596 0.939996 0.955293 0.958174 0.971574 0.973473 0.984069 0.992334 1.007707 1.019975 1.067239 1.073471 1.106317 1.126221 1.135909 1.140109 1.166670 1.182102 1.218026 1.235171 1.257224 1.273959 1.285119 1.344412 1.354281 1.383207 1.393456 1.423489 1.492052 22.218890 22.416360 22.440160 22.484128 22.544009 22.564474 22.578534 22.609973 22.612910 22.623263 22.654486 22.666527 22.706874 22.710571 22.739124 22.756238 22.766460 22.795314 31.457945 31.476859 22.047862 22.048167 15.955972 15.947085 15.953537 15.947756 15.953352 15.953649 15.953227 15.953253 15.952527 15.951758 15.955368 15.953658 15.954056 15.955507 15.953676 15.955145 15.954734 15.954454 2.132356 2.247466 1.493201 1.530692 1.608383 1.604844 1.591287 1.616661 1.656322 1.672605 1.583543 1.474241 1.518745 1.462551 1.524756 1.497619 1.424902 1.223270 1.309072 1.204014 1.409235 1.321685 1.342826 1.385933 1.358196 1.322988 1.077337 1.314068 1.313497 1.100216 1.413264 0.990392 1.368448 1.723370 1.685239 1.384977 1.310344 1.713650 1.608002 1.550114 1.614814 1.109602 1.200367 1.258012 1.223632 1.314671 1.487043 1.384956 1.465011 1.820464 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3.180365 3.053005 2.703302 2.877200 2.894765 2.972495 2.623621 2.765660 2.955689 3.062858 2.839518 3.158215 3.426399 3.780797 3.110344 3.058427 2.877496 2.875625 2.881668 57.415135 57.410342 57.406624 57.411777 57.401443 57.399442 57.409360 57.413426 57.411452 57.401458 57.402429 57.404574 57.397913 57.398598 57.399338 57.384099 57.393420 57.377648 80.060796 80.058362 7.960922961464D+02 PT3492.900S Fri Mar 9 12:50:20 2018 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.038798 0.032627 0.231114 0.177595 0.216533 0.440761 0.331125 -0.701968 -0.384833 -0.348404 -0.382388 -0.450523 -0.267126 -0.259846 -0.260120 -0.244719 -0.404582 0.317720 -0.274243 -0.260462 0.265349 0.227009 0.224995 0.250073 0.255605 0.238389 0.238407 0.237707 0.239341 0.276065 0.00000 -9.96740 -9.95379 -9.94755 -9.94661 -9.94465 -9.94245 -9.93918 -9.93317 -9.93042 -9.93011 -9.92934 -9.92924 -9.92877 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-0.02789 0.02435 -0.00407 0.07428 -0.04080 0.01237 -0.09193 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16048 0.82959 0.95752 0.76494 1.04188 0.81012 0.84075 0.15403 0.21214 0.22258 1.16047 0.82958 0.95550 0.77621 0.82099 1.01436 0.85950 0.21002 0.16302 0.21496 1.17433 0.81374 0.74940 0.48523 0.91091 0.91790 0.77654 -0.19516 -0.09013 0.21567 1.17435 0.81372 0.75239 0.49080 0.92354 0.91267 0.76364 -0.11095 -0.09667 0.20745 1.17435 0.81375 0.74868 0.50205 0.91353 0.91127 0.77473 -0.22230 -0.06311 0.21572 1.17432 0.81376 0.75279 0.45236 0.92066 0.92183 0.77524 -0.16318 -0.30214 0.21170 1.17430 0.81378 0.74781 0.44643 0.89551 0.92435 0.79794 -0.13541 -0.26171 0.21760 1.17437 0.81373 0.75271 0.63244 0.92760 0.95638 0.72566 0.25966 0.21782 0.23331 1.17435 0.81398 0.75097 0.55619 0.94517 0.91623 0.75857 0.18699 0.04730 0.24225 1.17435 0.81399 0.75096 0.54873 0.91669 0.94209 0.76188 0.06422 0.13605 0.24184 1.17435 0.81398 0.75007 0.55707 0.94236 0.91580 0.76372 0.17168 0.03360 0.24997 1.17439 0.81396 0.75441 0.56976 0.93454 0.92995 0.74565 0.13951 0.14784 0.23677 1.17440 0.81409 0.75416 0.54256 0.91798 0.94033 0.74913 0.01230 0.11525 0.23893 1.17441 0.81409 0.75461 0.54646 0.91995 0.93901 0.74698 0.02441 0.10922 0.23735 1.17443 0.81408 0.75645 0.54390 0.94507 0.91385 0.73903 0.15017 -0.02676 0.23656 1.17440 0.81412 0.75438 0.54359 0.92463 0.93251 0.75131 0.01571 0.09729 0.23799 1.17444 0.81377 0.75862 0.61553 0.92585 0.91822 0.73659 0.04808 0.14721 0.20532 1.17421 0.81416 0.74360 0.37691 0.88270 0.88667 0.88450 -0.09128 -0.12197 0.16177 1.17457 0.81364 0.78155 0.35359 0.93503 0.79545 0.80187 0.14403 0.24692 0.21209 1.17457 0.81353 0.78345 0.36598 0.79334 0.91810 0.81955 0.24740 0.15366 0.19621 0.51366 0.23138 0.51916 0.25098 0.51859 0.25240 0.51895 0.25660 0.51493 0.22225 0.51537 0.24823 0.51528 0.24804 0.51523 0.24936 0.51489 0.24489 0.51435 0.24722 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.005972 -0.004608 0.241576 0.169057 0.231329 0.442639 0.379400 -0.693684 -0.392016 -0.350795 -0.372599 -0.446769 -0.259131 -0.266492 -0.246780 -0.245928 -0.343631 0.288745 -0.258726 -0.265793 0.254959 0.229859 0.229014 0.224444 0.262823 0.236403 0.236677 0.235411 0.240217 0.238428 0.00000 -2.68989364e+00 -1.41047509e+00 -1.89772590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8370 -3.5851 -0.4824 7.7350 -128.6894 -108.9069 -121.8575 -12.3326 0.1319 -2.1773 -8.8715 10.9111 -2.0396 -12.3326 0.1319 -2.1773 -275.9238 -114.2744 22.4792 -53.7086 -45.8745 36.9507 8.1034 -11.3796 -10.8850 -7.6974 -6080.1732 -2896.1527 -219.6779 -466.7960 275.7681 -429.7663 -169.5009 132.7994 -142.1044 -1311.1095 -972.4069 -604.5164 -28.1268 -11.5984 -93.1759 0 -800.3041688 4.663E-9 7.294E-5 -6.5957456,8.1121053,-1.5163596,-9.1689748,0.0980938,-1.6188041 C01 [X(C18H10N2)] -2.6898936 -1.4104751 -0.1897726 @ 0.000137324 0.000077624 0.000197876 -0.000114726 0.000120945 -0.000054036 -0.000047338 0.000011988 0.000001860 -0.000008534 -0.000044930 -0.000005163 0.000004015 0.000020624 0.000000620 0.000026657 0.000048227 0.000007899 -0.000015604 -0.000021918 -0.000020934 -0.000058796 -0.000019332 -0.000013157 -0.000027251 0.000076691 0.000012471 0.000036321 -0.000048798 -0.000001708 0.000006708 0.000052214 0.000005719 0.000037958 -0.000014156 -0.000002258 -0.000007894 -0.000029600 -0.000000562 0.000017854 -0.000025686 -0.000005006 -0.000027265 -0.000008245 0.000005148 -0.000018558 0.000024983 -0.000001860 0.000109669 -0.000033388 0.000019857 -0.000068202 0.000039471 0.000130171 -0.000157053 -0.000178695 -0.000453320 0.000092322 -0.000078847 0.000149983 0.000055982 0.000051577 0.000000726 -0.000040427 0.000010811 0.000010920 -0.000013212 -0.000050236 -0.000002015 0.000040954 0.000003962 -0.000005331 0.000013413 0.000017798 -0.000001039 -0.000013335 -0.000010839 0.000005533 0.000019161 -0.000013095 0.000006044 -0.000013839 -0.000015274 -0.000000882 -0.000003964 0.000019880 0.000002796 0.000037660 0.000016243 0.000009648 244.2059999999999 AuxInfo=1/0/N:16,15,14,13,12,10,11,9,17,8,19,20,18,6,7,4,5,3,1,2/E:(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s7;s17;s1s18;s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000274890 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C18H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,10,11,9,17,8,19,20,18,6,7,4,5,3,1,2/E:(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s7;s17;s1s18;s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12194.inp" -scrdir="/scratch/" chk=000274890-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 000274890 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000452 0.000077 0.140229 0.023222 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.411407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.2186303869 220 520 220 66 66 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 0 244.2059999999999 AuxInfo=1/0/N:16,15,14,13,12,10,11,9,17,8,19,20,18,6,7,4,5,3,1,2/E:(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s7;s17;s1s18;s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.436756 0.000000 7.346362 6.275676 0.000000 7.874410 5.954616 1.466608 0.000000 5.957482 5.466925 1.445230 2.523644 0.000000 7.145253 4.683249 2.503063 1.441836 2.886465 0.000000 4.976326 4.032785 2.522467 2.908881 1.474114 2.485103 0.000000 5.718813 3.561275 2.862874 2.488276 2.474562 1.432288 1.399366 0.000000 8.384761 7.664261 1.428979 2.523032 2.471730 3.820575 3.820460 4.291489 0.000000 9.291579 7.102416 2.549073 1.427468 3.851588 2.456383 4.334441 3.772586 2.994785 0.000000 5.864974 6.342929 2.470146 3.817475 1.430303 4.315964 2.540743 3.794711 2.810587 5.018622 0.000000 8.038890 4.888616 3.820474 2.491874 4.318655 1.432390 3.777992 2.478930 5.013698 2.827705 5.748187 0.000000 8.302519 8.288414 2.470405 3.811876 2.858248 4.973312 4.332294 5.148087 1.399296 4.394012 2.440927 6.267507 0.000000 7.125955 7.701840 2.854473 4.320887 2.471690 5.173100 3.827088 4.945995 2.438289 5.243592 1.400134 6.577596 1.420531 0.000000 9.967402 7.221077 3.828074 2.466294 4.988972 2.827660 5.159395 4.259859 4.397120 1.402751 6.265114 2.437121 5.796244 6.606976 0.000000 9.409328 6.232361 4.336838 2.871039 5.186433 2.458771 4.942566 3.760425 5.249526 2.457956 6.581085 1.397203 6.614490 7.190349 1.425412 0.000000 3.529801 3.637114 3.849326 4.366101 2.533604 3.822536 1.458572 2.494416 5.004407 5.791253 2.953955 4.971419 5.215684 4.353088 6.579230 6.240008 0.000000 2.638109 2.635221 5.097306 5.386605 3.862760 4.548523 2.588795 3.118530 6.325103 6.778597 4.301055 5.432479 6.583615 5.697610 7.375159 6.797685 1.391233 0.000000 1.196881 3.486585 6.291029 6.733196 4.945753 5.963541 3.854771 4.534499 7.407781 8.143200 5.049170 6.853575 7.459694 6.386680 8.788916 8.222706 2.443728 1.441249 0.000000 3.503490 1.197326 5.602388 5.531949 4.607997 4.413129 3.178214 3.082351 6.948876 6.813263 5.340627 4.953684 7.433342 6.726561 7.153140 6.342451 2.516787 1.438181 2.430318 0.000000 5.412057 2.638967 3.955551 3.458536 3.475530 2.161942 2.166022 1.093476 5.384355 4.617020 4.698525 2.657063 6.221284 5.932870 4.850147 4.050645 2.728550 2.839347 4.234757 2.377055 0.000000 9.417042 8.394054 2.188097 2.748795 3.466212 4.179407 4.705882 4.941306 1.093260 2.654652 3.903649 5.153463 2.148065 3.421480 4.003820 5.091960 5.981272 7.266249 8.409563 7.775073 6.013522 0.000000 9.980260 8.078491 2.802280 2.192965 4.235633 3.457616 5.010800 4.672948 2.685330 1.093402 5.179615 3.920604 4.021781 5.107055 2.150320 3.436912 6.451458 7.549479 8.864657 7.713331 5.594634 1.981404 0.000000 4.994942 6.136966 3.469133 4.712441 2.196181 4.972502 2.782242 4.167800 3.903227 5.994851 1.093442 6.382240 3.419342 2.142527 7.178253 7.352156 2.615417 3.827794 4.310937 5.041146 4.898096 4.995980 6.231923 0.000000 7.761133 4.216906 4.684200 3.475658 4.928765 2.182497 4.085232 2.687260 5.967195 3.923505 6.340657 1.095908 7.154187 7.313851 3.438279 2.170434 5.041480 5.220432 6.598519 4.494836 2.397485 6.193293 5.016493 6.831910 0.000000 9.277287 9.375663 3.459608 4.688843 3.953150 5.945211 5.427185 6.215941 2.167024 5.034782 3.432992 7.177282 1.094909 2.186144 6.423411 7.384837 6.284314 7.652570 8.480659 8.521811 7.296013 2.471333 4.452697 4.318814 8.112448 0.000000 7.338916 8.440419 3.949390 5.415713 3.459950 6.240260 4.705222 5.917488 3.430968 6.314833 2.165981 7.653672 2.186391 1.094968 7.687765 8.284893 4.984681 6.264970 6.749633 7.406122 6.856391 4.323542 6.116057 2.459679 8.361081 2.520812 0.000000 11.061372 8.255266 4.711364 3.453805 5.966356 3.923054 6.231713 5.355245 5.045891 2.165134 7.178598 3.427099 6.427960 7.381369 1.095394 2.185475 7.660919 8.470340 9.883749 8.230688 5.926636 4.445764 2.465268 8.136401 4.342470 6.916563 8.437969 0.000000 10.158638 6.681095 5.431448 3.965584 6.253391 3.454550 5.910255 4.645815 6.320153 3.445769 7.658039 2.169039 7.694182 8.284844 2.189253 1.094614 7.139112 7.566475 8.979258 6.956460 4.747773 6.100148 4.331271 8.402480 2.510844 8.439624 9.379318 2.515440 0.000000 3.367360 4.610614 4.127873 4.935230 2.701935 4.641321 2.176040 3.429448 5.054375 6.349081 2.576167 5.886597 4.978724 3.902446 7.280506 7.089664 1.095719 2.084019 2.541720 3.437910 3.780813 6.103218 6.873085 1.923458 6.045571 5.984225 4.342345 8.335941 8.036941 0.000000 C18H10N2 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 0 244.2059999999999 AuxInfo=1/0/N:16,15,14,13,12,10,11,9,17,8,19,20,18,6,7,4,5,3,1,2/E:(11,12)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:30N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s5;s6;s9;s11s13;s10;s12s15;s7;s17;s1s18;s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764129 0.2563505 0.1683615 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= 9870 NPrTT= 51810 LenC2= 8773 LenP2D= 29109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.41D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -800.096446102550 -800.153036846481 -0.056590743931 -800.162501667235 -0.009464820754 -799.899833052280 0.262668614955 -800.287179095139 -0.387346042859 -800.302745218261 -0.015566123122 -800.303893112344 -0.001147894083 -800.304188424362 -0.000295312018 -800.304210089750 -0.000021665388 -800.304211745771 -0.000001656020 -800.304206891834 0.000004853936 -800.304205111575 0.000001780259 -800.304207224195 -0.000002112620 -800.304207218821 0.000000005374 -800.304207246543 -0.000000027721 -800.304207251864 -0.000000005321 -800.304207252117 -0.000000000253 -800.304207252145 -0.000000000028 -800.304207252191 -0.000000000045 -800.304207252 19 7.960920406606e+02 -4.399506168958e+03 1.531891290659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906085. 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= 24310 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= 1.09D-14 1.08D-09 XBig12= 1.65D+03 3.19D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.09D-14 1.08D-09 XBig12= 3.27D+02 3.35D+00. 90 vectors produced by pass 2 Test12= 1.09D-14 1.08D-09 XBig12= 3.34D+00 2.03D-01. 90 vectors produced by pass 3 Test12= 1.09D-14 1.08D-09 XBig12= 2.28D-03 4.72D-03. 75 vectors produced by pass 4 Test12= 1.09D-14 1.08D-09 XBig12= 7.02D-07 1.24D-04. 17 vectors produced by pass 5 Test12= 1.09D-14 1.08D-09 XBig12= 1.04D-10 9.53D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.08D-09 XBig12= 1.99D-14 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.633 -19.286 279.898 0.888 -1.541 79.963 812.508 -76.041 634.879 0.343 -10.163 126.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2215S Fri Mar 9 12:59:46 2018 -14.03841 -14.03237 -9.99634 -9.97363 -9.96928 -9.96739 -9.95379 -9.94755 -9.94662 -9.94465 -9.94246 -9.93919 -9.93318 -9.93043 -9.93012 -9.92935 -9.92924 -9.92877 -9.92826 -9.92781 -0.86295 -0.85048 -0.83138 -0.79749 -0.78913 -0.75590 -0.72952 -0.71430 -0.68433 -0.67930 -0.64043 -0.59555 -0.58553 -0.57797 -0.54997 -0.54721 -0.50824 -0.49998 -0.47538 -0.45620 -0.45121 -0.43691 -0.41335 -0.41010 -0.40128 -0.39880 -0.39244 -0.38343 -0.37951 -0.37707 -0.34693 -0.34400 -0.34133 -0.33079 -0.32409 -0.32047 -0.31987 -0.31751 -0.31403 -0.30928 -0.30379 -0.28119 -0.27108 -0.25475 -0.22759 -0.21719 -0.13826 -0.08760 -0.08013 -0.05584 -0.05075 -0.02619 -0.01915 -0.00799 0.01400 0.05681 0.06256 0.06867 0.07679 0.08515 0.08910 0.09258 0.11383 0.11463 0.11732 0.13022 0.13221 0.14720 0.15887 0.17615 0.18130 0.18760 0.19798 0.20178 0.20871 0.21113 0.21357 0.22377 0.22797 0.23773 0.24579 0.24795 0.25680 0.26184 0.26440 0.26681 0.28088 0.29046 0.29141 0.30161 0.30584 0.30769 0.31425 0.31634 0.32806 0.32898 0.33729 0.34173 0.34776 0.35038 0.35317 0.35457 0.35973 0.36210 0.36844 0.37688 0.38348 0.39313 0.39770 0.40013 0.40545 0.40982 0.41635 0.42171 0.42396 0.44179 0.44824 0.45234 0.45522 0.46441 0.47919 0.49247 0.50201 0.51292 0.52118 0.53341 0.54204 0.55107 0.56846 0.58156 0.59157 0.59339 0.60075 0.60307 0.60874 0.61722 0.62210 0.63175 0.64461 0.64951 0.66987 0.68811 0.70312 0.75771 0.79847 0.80060 0.81395 0.81564 0.83582 0.87234 0.87869 0.92259 0.93998 0.95530 0.95813 0.97153 0.97342 0.98402 0.99230 1.00767 1.01998 1.06723 1.07345 1.10627 1.12620 1.13580 1.14011 1.16662 1.18206 1.21803 1.23509 1.25717 1.27399 1.28511 1.34444 1.35430 1.38321 1.39347 1.42350 1.49206 22.21888 22.41635 22.44015 22.48412 22.54400 22.56447 22.57853 22.60997 22.61290 22.62326 22.65448 22.66652 22.70687 22.71056 22.73912 22.75623 22.76646 22.79531 31.45795 31.47686 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.005954 -0.004552 0.241723 0.168998 0.231368 0.442480 0.379183 -0.693588 -0.392042 -0.350808 -0.372589 -0.446654 -0.259153 -0.266491 -0.246783 -0.245905 -0.343569 0.288747 -0.258709 -0.265875 0.254980 0.229868 0.229020 0.224437 0.262808 0.236404 0.236665 0.235434 0.240225 0.238424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C C C C C C C C C C C 0.005954 -0.004552 0.241723 0.168998 0.231368 0.442480 0.379183 -0.438608 -0.162174 -0.121789 -0.148152 -0.183846 -0.022749 -0.029826 -0.011348 -0.005680 -0.105146 0.288747 -0.258709 -0.265875 0.00000 2.91994717e+00 8.30787586e-01 -2.09518231e-01 3.62632609e+02 -1.92863712e+01 2.79898059e+02 8.87590240e-01 -1.54126917e+00 7.99627006e+01 -7.0735 -0.0007 -0.0002 0.0001 1.6191 7.8315 13.2345 47.6671 77.9689 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 12.9638 47.6509 77.9658 93.6699 98.4003 127.5585 157.8497 189.6469 234.8638 241.5050 264.7285 301.3173 326.6502 401.7420 412.4593 418.0679 430.0549 467.6181 472.4614 505.5303 527.9417 560.0117 581.6096 597.0044 613.9024 629.0099 649.2020 679.0776 703.2105 736.5491 764.3642 773.0229 789.8698 798.5222 810.0990 873.4802 886.2083 890.5811 923.2747 947.5679 958.7719 972.6645 991.4721 994.4978 999.4819 1040.7577 1047.6118 1067.8883 1111.4514 1149.8912 1157.1428 1181.7555 1190.1839 1231.8202 1263.2654 1269.4067 1288.7830 1323.0946 1366.2352 1379.9771 1398.2363 1412.6235 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