Gaussian 09 GINC-KIMIK2024 CBGUSER 000227053 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.58679999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,6,13,14,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.2,14.2/rA:30ClNN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s4s12;s1s5s13;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26900.inp" -scrdir="/scratch/" chk=000227053.chk nprocshared=4 mem=7500MB #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 000227053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 15 14 6 12 27 12 15 13 28 29 14 15 7 8 16 9 17 18 10 19 20 11 21 22 11 23 24 25 26 13 14 30 1.7208 1.4507 1.3828 1.0135 1.3656 1.3466 1.4037 1.0097 1.0118 1.3492 1.3468 1.5319 1.5319 1.0977 1.5289 1.0969 1.0976 1.5289 1.0979 1.0958 1.5253 1.0962 1.0962 1.5254 1.096 1.0967 1.097 1.0958 1.3967 1.38 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 13 13 28 14 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 2 2 3 4 4 12 1 1 5 3 3 5 2 2 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 13 13 13 14 14 14 15 15 15 12 27 27 15 28 29 29 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 3 13 13 12 14 14 5 13 13 5 30 30 123.523 116.1932 116.0064 116.2358 121.3242 119.3242 119.0383 114.9528 110.0771 110.0837 109.1106 111.5354 106.9755 108.9754 112.7713 110.329 108.8755 109.2603 108.6387 106.7727 112.7731 108.5479 111.4437 108.4102 109.0829 106.3349 111.6761 110.1912 109.321 109.6349 109.3892 106.4881 111.6743 109.4595 109.812 109.4874 109.5669 106.7135 111.6654 109.4023 109.6749 109.401 109.6813 106.8968 119.0238 119.7436 121.2326 120.9475 122.1763 116.8762 113.5841 122.6637 123.7522 126.9505 116.5171 116.5324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 27 27 27 6 6 27 27 15 15 12 12 28 28 29 29 15 15 14 14 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 2 2 3 3 4 4 12 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 15 15 13 13 13 13 14 14 15 15 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 8 16 7 8 16 3 13 3 13 2 13 5 30 12 14 12 14 1 13 3 30 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 4 14 4 14 1 5 1 5 158.3206 -78.3285 41.2155 -45.8933 77.4576 -162.9984 -0.0037 -179.9989 -155.8309 24.1739 179.9965 -0.0084 0.0044 -179.979 5.8805 -174.1379 179.3902 -0.6282 -179.9991 -0.0053 0.0023 179.9857 71.0016 -51.4798 -168.3456 -51.4972 -173.9786 69.1556 -170.5721 66.9464 -49.9193 -70.9975 168.8608 52.0844 51.4976 -68.6442 174.5795 169.3763 49.2345 -67.5418 53.3467 -68.7562 174.5396 176.4254 54.3225 -62.3817 -67.4414 170.4557 53.7515 -53.3446 -174.754 68.407 66.8762 -54.5331 -171.3722 -177.7318 60.8588 -55.9802 -54.5516 66.7042 -176.3475 67.8706 -170.8737 -53.9254 -175.7049 -54.4491 62.4992 54.5499 -66.7067 176.3422 175.943 54.6865 -62.2647 -67.3431 171.4004 54.4492 -0.0167 -179.9992 179.9882 0.0057 0.0125 -179.9808 179.9948 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 7750 NPrTT= 38585 LenC2= 7062 LenP2D= 23538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.45D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00473 0.00557 0.00566 0.00678 0.01021 0.01550 0.01860 0.01908 0.02030 0.02047 0.02155 0.02284 0.02332 0.02401 0.02486 0.02956 0.03620 0.03879 0.04141 0.04387 0.04432 0.04638 0.04813 0.04873 0.05506 0.05559 0.05641 0.06126 0.06700 0.08027 0.08135 0.08165 0.08184 0.08261 0.08373 0.08789 0.12080 0.12167 0.13538 0.14235 0.15211 0.15454 0.16009 0.16066 0.17181 0.17512 0.21191 0.22241 0.23877 0.24532 0.25121 0.25620 0.25960 0.27953 0.28123 0.28234 0.29482 0.29603 0.29983 0.31198 0.33930 0.33941 0.33958 0.34011 0.34034 0.34068 0.34096 0.34118 0.34138 0.34187 0.34674 0.35723 0.37545 0.43106 0.45317 0.45542 0.45732 0.46274 0.47120 0.48617 0.51716 0.53278 0.55639 0.56485 RFO step: Lambda=-4.29555567D-07. 1 2 3 0.00091164 0.00000119 0.00000000 0.00001289 0.00001287 0.00001287 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 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 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 3.49140 2.80399 2.61170 1.93290 2.58665 2.57272 2.64643 1.92962 1.93002 2.53833 2.57312 2.92628 2.93919 2.08640 2.92978 2.09165 2.09345 2.92347 2.09621 2.08740 2.92609 2.10128 2.09151 2.92567 2.09117 2.09788 2.09699 2.09199 2.73890 2.65956 2.06487 2.14181 2.04909 2.03664 2.04641 2.06120 2.03354 2.02673 2.02403 1.91018 1.95738 1.84850 1.93417 1.92135 1.89025 1.96755 1.91436 1.88048 1.93542 1.89437 1.86803 1.96149 1.88191 1.90066 1.90661 1.94333 1.86644 1.94145 1.92920 1.91238 1.90538 1.92678 1.84640 1.94437 1.91470 1.91545 1.92321 1.91044 1.85350 1.94201 1.90056 1.92405 1.90325 1.92704 1.86500 2.08534 2.07654 2.12109 2.10569 2.18346 1.99339 2.05076 2.04811 2.18432 2.19369 2.04639 2.04298 2.75681 -1.37241 0.68611 -0.74902 1.40495 -2.81972 -0.00696 -3.12671 -2.78674 0.37671 3.11932 -0.04470 -0.02959 3.12927 0.68830 -2.49441 -3.05540 0.04508 3.13075 -0.00969 0.05699 -3.10184 1.24340 -0.92240 -2.94998 -0.92422 -3.09002 1.16559 -3.01490 1.10248 -0.92510 -1.21468 2.96624 0.94698 0.92576 -1.17651 3.08741 3.03496 0.93269 -1.08657 0.94942 -1.17031 3.08472 3.10357 0.98384 -1.04431 -1.13235 3.03111 1.00296 -0.95507 -3.08939 1.16363 1.13288 -1.00145 -3.03161 -3.09281 1.05605 -0.97411 -0.95945 1.13886 -3.10355 1.17412 -3.01075 -0.96998 -3.08641 -0.98809 1.05268 0.96595 -1.13078 3.10833 3.09536 0.99863 -1.04545 -1.15567 3.03079 0.98671 0.02356 -3.08116 -3.09572 0.08275 -0.01549 3.12496 3.08732 -0.05542 -0.00005 0.00022 -0.00009 -0.00002 -0.00006 0.00008 -0.00010 0.00003 0.00004 0.00008 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00011 0.00013 0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00005 0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00005 0.00002 0.00005 -0.00007 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00004 0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00062 0.00046 0.00005 -0.00003 0.00001 0.00017 -0.00055 -0.00016 -0.00001 0.00027 -0.00001 0.00017 0.00016 0.00002 0.00010 0.00006 0.00006 0.00005 0.00004 0.00008 0.00015 0.00015 0.00008 0.00011 0.00008 0.00009 0.00008 0.00008 0.00018 0.00048 0.00008 -0.00009 -0.00035 0.00070 0.00009 0.00057 -0.00003 -0.00006 -0.00018 -0.00008 0.00009 -0.00031 -0.00006 0.00040 -0.00004 -0.00004 -0.00003 -0.00021 0.00017 0.00000 0.00011 -0.00006 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0.00021 -0.00018 0.00006 0.00002 0.00001 -0.00006 -0.00008 -0.00001 -0.00001 0.00008 0.00008 -0.00007 -0.00017 0.00024 0.00030 -0.00002 -0.00028 0.00007 -0.00012 0.00006 0.00021 -0.00023 0.00005 0.00029 0.00008 -0.00021 0.00345 0.00324 0.00295 0.00073 0.00097 -0.00225 -0.00200 -0.00057 -0.00082 0.00076 -0.00111 -0.00101 -0.00113 0.00013 0.00001 0.00090 0.00015 -0.00042 0.00144 -0.00057 -0.00077 -0.00087 -0.00031 -0.00051 -0.00061 -0.00070 -0.00090 -0.00101 0.00077 0.00087 0.00088 0.00043 0.00054 0.00055 0.00125 0.00135 0.00136 0.00019 0.00021 0.00031 0.00033 0.00036 0.00046 0.00058 0.00060 0.00070 -0.00032 -0.00046 -0.00050 -0.00076 -0.00090 -0.00094 -0.00008 -0.00022 -0.00025 -0.00022 -0.00032 -0.00028 -0.00013 -0.00023 -0.00019 -0.00026 -0.00036 -0.00032 0.00027 0.00041 0.00027 0.00049 0.00063 0.00050 0.00055 0.00070 0.00056 0.00020 0.00030 0.00045 0.00056 -0.00085 -0.00010 -0.00095 -0.00021 3.49065 2.80476 2.61145 1.93281 2.58650 2.57292 2.64614 1.92966 1.93015 2.53870 2.57308 2.92633 2.93939 2.08644 2.92977 2.09167 2.09353 2.92334 2.09627 2.08743 2.92624 2.10143 2.09158 2.92578 2.09124 2.09795 2.09708 2.09204 2.73926 2.66000 2.06492 2.14180 2.04915 2.03753 2.04629 2.06192 2.03384 2.02646 2.02391 1.90997 1.95730 1.84816 1.93417 1.92203 1.89021 1.96733 1.91448 1.88029 1.93562 1.89434 1.86815 1.96132 1.88154 1.90038 1.90681 1.94366 1.86673 1.94142 1.92933 1.91236 1.90531 1.92691 1.84627 1.94424 1.91491 1.91528 1.92327 1.91046 1.85351 1.94195 1.90048 1.92405 1.90324 1.92713 1.86508 2.08527 2.07637 2.12133 2.10598 2.18344 1.99311 2.05082 2.04798 2.18438 2.19389 2.04617 2.04303 2.75710 -1.37233 0.68590 -0.74557 1.40819 -2.81677 -0.00623 -3.12573 -2.78898 0.37470 3.11875 -0.04552 -0.02883 3.12816 0.68729 -2.49554 -3.05527 0.04509 3.13165 -0.00954 0.05656 -3.10040 1.24283 -0.92317 -2.95085 -0.92453 -3.09053 1.16497 -3.01561 1.10158 -0.92610 -1.21391 2.96711 0.94786 0.92619 -1.17597 3.08796 3.03620 0.93404 -1.08521 0.94960 -1.17010 3.08503 3.10390 0.98420 -1.04386 -1.13177 3.03172 1.00366 -0.95539 -3.08985 1.16313 1.13211 -1.00235 -3.03255 -3.09289 1.05584 -0.97437 -0.95967 1.13854 -3.10383 1.17399 -3.01098 -0.97017 -3.08666 -0.98845 1.05236 0.96621 -1.13037 3.10860 3.09585 0.99927 -1.04495 -1.15511 3.03149 0.98728 0.02376 -3.08086 -3.09527 0.08331 -0.01634 3.12485 3.08637 -0.05562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000032 0.004252 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.773595e-07 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 15 14 6 12 27 12 15 13 28 29 14 15 7 8 16 9 17 18 10 19 20 11 21 22 11 23 24 25 26 13 14 30 1.8476 1.4838 1.3821 1.0228 1.3688 1.3614 1.4004 1.0211 1.0213 1.3432 1.3616 1.5485 1.5553 1.1041 1.5504 1.1069 1.1078 1.547 1.1093 1.1046 1.5484 1.1119 1.1068 1.5482 1.1066 1.1101 1.1097 1.107 1.4494 1.4074 1.0927 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 6 6 12 12 13 13 28 14 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 2 2 3 4 4 12 1 1 5 3 3 5 2 2 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 13 13 13 14 14 14 15 15 15 12 27 27 15 28 29 29 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 3 13 13 12 14 14 5 13 13 5 30 30 122.7168 117.4039 116.6906 117.2506 118.098 116.5134 116.1233 115.9682 109.4452 112.1498 105.911 110.8197 110.0851 108.3032 112.7322 109.6847 107.7437 110.8912 108.5396 107.0302 112.3849 107.8256 108.8998 109.2406 111.3443 106.9393 111.2371 110.5348 109.5715 109.1703 110.3965 105.7909 111.4039 109.7043 109.7473 110.1918 109.46 106.1977 111.2691 108.8939 110.2401 109.0482 110.4115 106.8567 119.4814 118.977 121.5294 120.647 125.1028 114.2128 117.4998 117.3479 125.1522 125.6891 117.2497 117.0543 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 12 12 12 27 27 27 6 6 27 27 15 15 12 12 28 28 29 29 15 15 14 14 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 2 2 3 3 4 4 12 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 15 15 13 13 13 13 14 14 15 15 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 7 8 16 7 8 16 3 13 3 13 2 13 5 30 12 14 12 14 1 13 3 30 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 4 14 4 14 1 5 1 157.9535 -78.6332 39.3114 -42.9156 80.4977 -161.5578 -0.399 -179.1471 -159.6682 21.5837 178.7237 -2.5611 -1.6952 179.294 39.4366 -142.919 -175.0616 2.5829 179.3787 -0.5555 3.265 -177.7224 71.2414 -52.8499 -169.0217 -52.9539 -177.0451 66.7831 -172.7412 63.1675 -53.0042 -69.5961 169.953 54.2577 53.042 -67.4089 176.8958 173.8902 53.4393 -62.256 54.3975 -67.0539 176.7413 177.8214 56.3701 -59.8348 -64.8787 173.67 57.4651 -54.7215 -177.0093 66.6709 64.9091 -57.3787 -173.6984 -177.2049 60.5074 -55.8124 -54.9724 65.2521 -177.8204 67.272 -172.5034 -55.576 -176.838 -56.6135 60.314 55.3447 -64.7887 178.0941 177.3509 57.2175 -59.8996 -66.2149 173.6517 56.5345 1.3497 -176.5374 -177.3718 4.7411 -0.8874 179.0468 176.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.58679999999993 AuxInfo=1/0/N:11,9,10,7,8,15,6,13,14,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.2,14.2/rA:30ClNN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s4s12;s1s5s13;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.129473 0.000000 4.447030 2.368428 0.000000 3.067335 2.804631 3.689734 0.000000 2.576724 4.146658 2.409853 3.689655 0.000000 6.458080 1.450705 2.846602 4.253183 5.090122 0.000000 7.521299 2.444826 4.294190 4.939923 6.437654 1.531931 0.000000 7.003949 2.444905 3.277345 5.001529 5.492009 1.531908 2.533070 0.000000 7.956403 3.076756 5.227989 5.116794 7.204136 2.548972 1.528858 2.954873 0.000000 7.471030 3.076840 4.433948 5.176109 6.376367 2.548976 2.954903 1.528852 2.524195 0.000000 8.421165 3.662265 5.472365 5.776403 7.497848 2.970557 2.527209 2.527235 1.525340 1.525411 0.000000 3.988128 1.382829 1.365595 2.436725 2.763841 2.496509 3.740481 3.199683 4.449268 4.007001 4.885902 0.000000 2.725621 2.404069 2.407015 1.403676 2.407038 3.760795 4.808520 4.434969 5.298940 4.963682 5.811000 1.396736 0.000000 1.720824 3.638481 2.729401 2.436767 1.349224 4.862520 6.044589 5.405428 6.626928 6.051744 7.046053 2.366012 1.380010 0.000000 3.823642 3.573280 1.346582 4.088810 1.346769 4.192328 5.626099 4.518908 6.533632 5.612075 6.746359 2.303031 2.685134 2.273181 0.000000 6.606458 2.086202 2.599465 4.758411 4.938420 1.097715 2.129257 2.155296 3.461725 3.477756 3.913248 2.688911 4.035671 4.943726 3.887117 0.000000 7.373429 2.642322 4.522364 4.762642 6.477931 2.172015 1.096928 3.482980 2.155700 3.941668 3.469021 3.850883 4.754296 5.993746 5.782219 2.510591 0.000000 8.451812 3.375743 4.869505 5.990431 7.150700 2.153977 1.097644 2.838196 2.148231 3.382525 2.815743 4.565396 5.743978 6.906948 6.200266 2.376967 1.761529 0.000000 7.966204 3.374030 3.940470 6.044310 6.257218 2.149944 2.829214 1.097942 3.373163 2.145489 2.807750 4.104785 5.415128 6.319434 5.148827 2.399800 3.834924 2.694267 0.000000 6.469284 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4.244786 4.078863 3.097962 2.518714 2.695534 3.858878 1.772675 0.000000 9.437824 4.439819 6.029908 6.843533 8.215488 3.405987 2.831595 2.830729 2.177567 2.179381 1.109681 5.640913 6.750659 7.921615 7.335269 4.181130 3.842912 2.644691 2.656167 3.845650 3.091592 2.497964 2.500782 3.094772 0.000000 9.016174 4.514729 6.405186 6.313395 8.272056 4.021214 3.518795 3.518874 2.192982 2.194980 1.107035 5.711290 6.513897 7.744655 7.641189 5.039436 4.368898 3.831541 3.842894 4.371557 2.494525 2.541034 2.537578 2.506674 1.780272 0.000000 5.266173 1.022844 3.259285 2.479398 4.710146 2.155220 2.667577 2.987399 2.798262 3.097052 3.497028 2.055774 2.599613 3.964132 4.368595 2.979337 2.818147 3.732290 3.978680 3.305414 2.216802 3.746152 4.127318 2.586573 4.388215 4.080315 0.000000 4.000148 2.663217 4.061940 1.021109 4.477533 4.058053 4.440548 5.082265 4.617249 5.230456 5.553383 2.737975 2.085871 3.321383 4.701776 4.544522 4.095440 5.517080 6.064734 5.197358 3.790462 5.320610 6.212720 4.541167 6.479346 5.976619 2.179796 0.000000 2.608045 3.849597 4.524320 1.021323 4.016360 5.332274 5.987461 6.098878 6.098611 6.200660 6.794737 3.375740 2.069126 2.676618 4.710506 5.759513 5.758285 7.054585 7.153453 5.939044 5.223429 6.880008 7.032255 5.336878 7.777501 7.122824 3.455898 1.733244 0.000000 4.837941 4.472092 2.099926 5.242799 2.097962 4.829622 6.301249 5.039569 7.317932 6.257361 7.449096 3.313754 3.843028 3.277266 1.092681 4.283804 6.495699 6.719001 5.502286 4.210575 7.284970 8.321005 6.689601 6.135276 7.843888 8.319487 5.315142 5.773077 5.786361 0.000000 1.1914351 0.2553609 0.2323818 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= 184 184 184 184 184 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 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= 7750 NPrTT= 38585 LenC2= 7037 LenP2D= 23355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.74D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1067.93425811303 -1067.97058926209 -0.036331149067 -1068.20410957716 -0.233520315064 -1068.21505110789 -0.010941530733 -1068.23109628475 -0.016045176857 -1068.23212414348 -0.001027858731 -1068.23228082122 -0.000156677746 -1068.23228461008 -0.000003788853 -1068.23227956637 0.000005043703 -1068.23227971707 -0.000000150696 -1068.23227978069 -0.000000063621 -1068.23227995579 -0.000000175096 -1068.23227997018 -0.000000014394 -1068.23227997168 -0.000000001498 -1068.23227997176 -0.000000000084 -1068.23227997178 -0.000000000022 -1068.23227997179 -0.000000000007 -1068.23227997 17 1.064890296318e+03 -4.731278322804e+03 1.486715983695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 983040000 MDV= 825088842 LenX= 825088842 LenY= 825053057 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01648558e+00 -1.36107651e+00 -5.55110794e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032822336 -0.037560966 0.007815514 0.014309725 -0.007787276 -0.003087108 -0.011425471 -0.002005394 -0.002706364 0.000841944 0.008067635 0.002141864 0.001233374 0.005502118 0.001047999 -0.004820615 0.009762178 -0.004088674 -0.002533878 -0.003508814 -0.002166889 -0.006167191 0.008392148 0.005841926 -0.005053386 -0.000225690 -0.002411842 -0.001590905 0.001199203 0.001594842 -0.002900164 -0.003152904 0.004049904 -0.024759292 0.024283020 -0.003678832 0.002043393 -0.048825505 0.002863710 -0.001666480 0.036290414 -0.002465655 0.004148378 0.013955284 -0.002480734 0.007588929 0.002594095 0.000216871 0.004067283 -0.000739173 -0.005942359 -0.003331838 0.005365074 -0.001290087 -0.004594182 0.005940509 -0.002127225 0.006867227 0.002937378 -0.002298299 0.005081657 -0.008380005 0.002455681 -0.004104849 -0.004805897 -0.003693469 -0.000664226 0.002867781 0.006324129 0.005388738 -0.005855816 0.003856102 -0.005355620 0.005182057 -0.002037322 -0.004609090 -0.004604972 0.004551645 -0.004493408 -0.005289594 0.001196590 -0.000912468 -0.003838102 -0.003958983 0.003007298 -0.003202360 0.000878295 0.001582779 0.007443572 -0.000401229 0.048825505 0.010243927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.24923770152 -1068.24926102499 -0.000023323474 -1068.24926050975 0.000000515245 -1068.24926124678 -0.000000737029 -1068.24926126255 -0.000000015777 -1068.24926127763 -0.000000015075 -1068.24926127819 -0.000000000559 -1068.24926127822 -0.000000000035 -1068.24926127826 -0.000000000035 -1068.24926128 9 1.063964663698e+03 -4.694832395896e+03 1.469115195794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 983040000 MDV= 825088842 LenX= 825088842 LenY= 825053057 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702254 -14.030253 -14.028365 -14.005501 -14.001456 -9.991263 -9.991165 -9.972372 -9.960184 -9.940826 -9.904962 -9.903526 -9.898000 -9.895866 -9.891960 -9.181126 -7.006482 -6.993361 -6.993177 -0.924402 -0.875651 -0.855739 -0.812511 -0.762204 -0.751302 -0.699702 -0.676192 -0.670003 -0.602884 -0.587327 -0.556952 -0.553840 -0.522478 -0.504244 -0.490478 -0.474633 -0.449333 -0.436716 -0.417941 -0.409064 -0.406899 -0.394921 -0.389549 -0.369775 -0.352875 -0.340770 -0.338869 -0.334607 -0.322443 -0.311558 -0.306397 -0.285184 -0.277109 -0.273662 -0.268827 -0.262572 -0.250589 -0.228684 -0.207661 -0.182533 -0.054338 -0.047324 -0.019913 0.026380 0.071496 0.080671 0.088391 0.094960 0.101109 0.106622 0.114267 0.117658 0.120723 0.145831 0.152096 0.158799 0.167414 0.172175 0.174124 0.179393 0.184214 0.192741 0.196839 0.200269 0.204075 0.209502 0.219197 0.226141 0.227073 0.244996 0.258761 0.262282 0.271624 0.278565 0.281317 0.294487 0.296676 0.300666 0.315449 0.321385 0.332920 0.336842 0.341543 0.354552 0.373499 0.378743 0.394599 0.402519 0.413693 0.417799 0.421556 0.428949 0.435198 0.452465 0.458939 0.465371 0.487055 0.489809 0.500450 0.513827 0.535421 0.562070 0.569703 0.583497 0.599330 0.628465 0.649469 0.656326 0.668291 0.681038 0.696475 0.712054 0.722133 0.726840 0.740570 0.752116 0.788247 0.819912 0.835630 0.858917 0.879317 0.899493 0.915863 0.941341 0.951804 0.958580 0.979601 1.017357 1.028521 1.065241 1.075346 1.085030 1.098498 1.102353 1.117310 1.141326 1.151486 1.185702 1.190406 1.217281 1.229831 1.276505 1.311458 1.354551 1.403133 1.423288 1.442235 1.487162 1.583084 5.878817 5.913653 5.916489 8.818443 22.320706 22.463630 22.475766 22.558423 22.589896 22.600294 22.655674 22.662226 22.673950 22.684399 31.472590 31.503013 31.515983 31.567617 217.719741 137.016882 22.045506 22.047320 22.045497 22.045472 15.955708 15.956493 15.955110 15.956137 15.959726 15.958564 15.957261 15.958572 15.958442 15.957283 21.398279 20.479765 20.497482 20.497275 1.793554 1.891728 1.924976 2.103305 2.590883 1.592372 1.842292 1.401257 1.616508 1.732133 1.783093 1.443580 1.435304 1.378615 1.466248 1.478952 1.626752 1.530445 1.099600 1.299079 1.105087 1.310130 1.170147 1.150986 1.895036 1.278825 1.184501 1.158542 1.306877 1.424558 1.387847 1.226767 1.129063 1.633005 2.358807 1.376404 1.764695 1.979209 1.780992 1.948141 1.735261 1.861484 1.847707 2.823482 1.406964 1.344997 1.850026 1.290956 1.103189 1.061212 1.245376 1.189447 1.497213 1.185409 1.279176 1.516506 1.504673 1.514083 1.652899 1.383801 1.441743 1.550875 1.697095 1.200998 1.562992 1.326212 1.136848 1.360964 1.207451 1.315765 1.448123 1.794956 1.346613 1.102030 1.427508 1.382909 1.907880 1.580553 1.633107 1.529935 1.332795 1.451583 1.547519 1.869473 1.675332 1.587380 1.747623 1.973118 2.001940 2.410421 2.392132 2.356697 2.448529 2.988008 2.100390 2.289755 2.252396 2.431150 2.190946 2.660438 2.561928 2.434853 2.770919 2.922858 2.253050 2.206103 2.412160 2.384286 2.505880 1.891526 2.444477 1.868575 2.526689 2.339119 2.517068 2.199272 2.711461 2.497088 2.765989 2.783887 2.833765 2.768073 2.811817 2.670902 2.749257 2.826731 3.055154 3.029113 3.058302 3.068736 2.799718 2.883577 2.865384 2.679584 2.674863 3.528254 2.705206 2.795082 2.747835 2.739261 2.703857 2.854226 2.881208 2.780401 3.273016 3.768558 3.210646 3.451200 3.626762 4.016192 16.518486 16.578300 16.516801 34.860763 57.409087 57.420368 57.399608 57.402794 57.412912 57.412111 57.363334 57.386024 57.387892 57.389527 80.071850 80.070149 80.071484 80.071152 561.930571 1.063964663698D+03 PT1799.400S Mon Jan 8 10:25:00 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 Cl N N N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.021766 -0.401201 -0.047564 -0.686930 0.044298 -0.065558 -0.449274 -0.433349 -0.427906 -0.428820 -0.385664 0.201554 0.303468 -0.341042 -0.414545 0.263389 0.220012 0.207622 0.199397 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-0.16333 -0.00507 -0.01577 0.02485 0.00720 0.00322 -0.00901 0.01019 0.04854 -0.04424 -0.02464 -0.03649 -0.09597 -0.02987 -0.02869 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97480 1.01015 1.08961 0.91838 1.79105 1.79495 1.80126 0.22835 0.22792 0.22802 0.77237 0.82332 0.89783 0.75870 0.80948 0.96476 1.15913 0.83113 0.81830 0.74428 0.95063 0.99646 1.16517 0.11548 0.17896 0.45634 1.15970 0.83036 0.88212 0.73729 1.05404 1.00326 0.88877 0.10258 0.09004 0.31223 1.15911 0.83130 0.81762 0.76908 1.06203 0.93855 1.13449 0.30945 0.18904 0.44306 1.15971 0.83039 0.88631 0.72000 1.11353 0.94319 0.88815 0.22104 -0.09103 0.28282 1.17438 0.81412 0.73169 0.59281 0.81127 0.86236 0.90783 0.02855 0.05318 0.07256 1.17428 0.81419 0.72091 0.65358 0.88525 0.88731 0.88889 0.11818 0.14249 0.15588 1.17429 0.81420 0.72280 0.63779 0.91618 0.88263 0.86113 0.18565 0.14559 0.08185 1.17430 0.81427 0.72263 0.62477 0.89798 0.88052 0.87297 0.18849 0.14891 0.08893 1.17430 0.81428 0.72214 0.62530 0.87703 0.88789 0.89028 0.12471 0.14201 0.14957 1.17430 0.81428 0.72314 0.62228 0.88217 0.89667 0.87362 0.14179 0.15058 0.10024 1.17435 0.81418 0.77300 0.24508 0.86816 0.88925 0.81172 0.00536 0.03365 0.20000 1.17429 0.81408 0.75590 0.29867 0.91087 0.83743 0.85169 -0.11489 0.01462 0.19562 1.17436 0.81414 0.74299 0.61221 0.82064 0.86625 0.85938 0.10241 0.04293 0.24298 1.17442 0.81430 0.77922 0.47242 0.83666 0.95621 0.77915 0.20100 0.15191 0.21455 0.51467 0.23334 0.51342 0.27337 0.51231 0.28638 0.51284 0.29219 0.51251 0.24112 0.51580 0.30802 0.51446 0.27304 0.51459 0.27708 0.51365 0.28946 0.51322 0.29135 0.51512 0.28074 0.49569 0.20307 0.49444 0.20477 0.48726 0.19610 0.51517 0.23859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.058795 -0.415879 -0.060392 -0.653736 0.045889 -0.048765 -0.440975 -0.422099 -0.413771 -0.407507 -0.379071 0.185249 0.261737 -0.278292 -0.379828 0.251997 0.213207 0.201316 0.194971 0.246377 0.176176 0.212499 0.208323 0.196889 0.195427 0.204137 0.301240 0.300792 0.316642 0.246240 0.00000 -2.04871079e+00 -1.16194671e+00 -4.10573069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2073 -2.9534 -1.0436 6.0768 -110.3063 -89.4254 -97.9878 -3.4470 -1.8146 2.1036 -11.0665 9.8144 1.2521 -3.4470 -1.8146 2.1036 -160.1451 17.6088 -20.4921 -6.9768 6.2619 -18.2088 -23.4204 12.7759 -12.4158 0.0337 -5205.3078 -839.9014 -439.3897 87.1015 -72.5395 119.1627 24.7777 -53.9163 16.4423 -930.3055 -886.3836 -231.7411 -6.2572 -19.9381 44.7816 0 -1068.2492613 7.352E-9 8.163E-5 -8.2276592,7.2967845,0.9308747,-2.5627726,-1.3491307,1.5639596 C01 [X(C10H15Cl1N4)] -2.0487108 -1.1619467 -0.4105731 @ -0.000059520 0.000015334 0.000028281 0.000289130 -0.000154692 0.000203869 -0.000088086 -0.000074458 -0.000085446 0.000011968 0.000193744 -0.000017565 0.000022746 0.000084486 -0.000026397 -0.000217579 0.000137686 -0.000132629 0.000008823 -0.000069932 -0.000003182 -0.000029046 0.000021601 0.000126357 0.000009025 0.000048943 -0.000020483 0.000016690 0.000047508 -0.000038040 -0.000011132 0.000001130 0.000021883 -0.000118251 0.000215558 -0.000003299 -0.000069147 -0.000344974 0.000019392 0.000127557 0.000008827 -0.000002636 0.000075101 -0.000017291 0.000155886 0.000057058 -0.000002337 0.000010854 0.000002922 -0.000000848 -0.000009261 -0.000009418 0.000019854 0.000001994 -0.000010771 -0.000002106 -0.000053149 0.000023256 0.000000582 -0.000038121 0.000009793 -0.000026972 0.000020338 -0.000000996 -0.000018889 -0.000013915 -0.000006645 0.000007773 0.000010676 0.000014059 0.000002231 -0.000006073 -0.000007436 0.000026346 -0.000024637 -0.000012902 0.000006300 -0.000001936 -0.000022925 -0.000012496 -0.000096020 -0.000024325 -0.000058862 0.000017302 0.000013969 -0.000054825 0.000017321 0.000006083 0.000000777 -0.000061366 211.58679999999993 AuxInfo=1/0/N:11,9,10,7,8,15,6,13,14,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.2,14.2/rA:30ClNN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s4s12;s1s5s13;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000227053 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H15ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58679999999993 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,6,13,14,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.2,14.2/rA:30ClNN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s4s12;s1s5s13;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27481.inp" -scrdir="/scratch/" chk=000227053-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000104 0.090693 0.030823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.5033258674 188 432 188 60 60 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 0 211.58679999999993 AuxInfo=1/0/N:11,9,10,7,8,15,6,13,14,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.2,14.2/rA:30ClNN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s4s12;s1s5s13;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.226943 0.000000 4.594120 2.376065 0.000000 3.101336 2.832923 3.729617 0.000000 2.740365 4.166564 2.422904 3.735182 0.000000 6.593138 1.483808 2.858250 4.314507 5.121789 0.000000 7.653091 2.475770 4.315677 4.989842 6.485851 1.548519 0.000000 7.174310 2.522111 3.336453 5.135722 5.549072 1.555350 2.555213 0.000000 8.064378 3.113456 5.265611 5.181248 7.255331 2.580118 1.550372 2.990950 0.000000 7.603630 3.142524 4.490414 5.314334 6.423669 2.577808 2.985629 1.547033 2.556116 0.000000 8.554393 3.728511 5.534955 5.896978 7.562129 3.010812 2.557423 2.557027 1.548420 1.548199 0.000000 4.110753 1.382054 1.368795 2.476118 2.784959 2.515654 3.764827 3.271646 4.485298 4.071898 4.951775 0.000000 2.789852 2.439584 2.459502 1.400429 2.441679 3.829055 4.870494 4.565068 5.366922 5.083222 5.922072 1.449365 0.000000 1.847569 3.671031 2.746716 2.491719 1.343226 4.913934 6.109972 5.492863 6.697743 6.131872 7.137788 2.398859 1.407377 0.000000 3.999347 3.600731 1.361427 4.150721 1.361636 4.219271 5.666731 4.579070 6.588936 5.673007 6.819766 2.331014 2.750752 2.293476 0.000000 6.697514 2.078193 2.538018 4.759297 4.905604 1.104073 2.188869 2.171787 3.527928 3.511840 3.981914 2.643370 4.040519 4.927436 3.840488 0.000000 7.507029 2.667656 4.525759 4.798900 6.524866 2.185799 1.106852 3.513873 2.202869 3.993574 3.523480 3.865750 4.801868 6.059697 5.809991 2.545213 0.000000 8.596603 3.410912 4.887642 6.047561 7.197008 2.161190 1.107804 2.822385 2.173265 3.384327 2.822741 4.590582 5.812359 6.972254 6.233792 2.450158 1.780614 0.000000 8.156327 3.447581 4.013341 6.173587 6.331040 2.169305 2.831136 1.109267 3.398898 2.180550 2.834188 4.180193 5.549147 6.416685 5.223114 2.433140 3.834886 2.646270 0.000000 6.638854 2.723347 2.761764 5.038506 4.820444 2.179971 3.503844 1.104606 3.993534 2.203956 3.524098 2.987437 4.243615 4.936931 3.829925 2.505600 4.339963 3.820761 1.778943 0.000000 7.364892 2.867042 5.194814 4.377966 6.905632 2.900007 2.202161 3.431008 1.111949 2.853099 2.182845 4.182550 4.795893 6.173146 6.436394 3.917109 2.532525 3.101250 4.104139 4.258625 0.000000 8.977457 4.097255 6.269687 6.002575 8.263122 3.528353 2.185913 3.990781 1.106777 3.517853 2.194789 5.479291 6.307642 7.667254 7.600757 4.351509 2.536948 2.486100 4.217683 5.037121 1.769517 0.000000 8.263214 4.136825 5.143381 6.196853 6.993811 3.529665 3.988252 2.184559 3.516268 1.106600 2.191844 4.900231 5.893937 6.813331 6.218260 4.335113 5.038852 4.206885 2.496033 2.545791 3.858416 4.360125 0.000000 6.813917 2.880859 4.339040 4.529609 5.955327 2.879630 3.411556 2.187760 2.847547 1.110150 2.185072 3.689553 4.440621 5.500799 5.418844 3.883227 4.244785 4.078863 3.097962 2.518714 2.695534 3.858877 1.772675 0.000000 9.437823 4.439820 6.029908 6.843533 8.215488 3.405987 2.831595 2.830729 2.177567 2.179381 1.109681 5.640913 6.750659 7.921615 7.335269 4.181130 3.842912 2.644691 2.656167 3.845650 3.091592 2.497964 2.500782 3.094772 0.000000 9.016173 4.514729 6.405185 6.313394 8.272055 4.021213 3.518794 3.518874 2.192982 2.194980 1.107034 5.711290 6.513897 7.744654 7.641189 5.039435 4.368898 3.831541 3.842893 4.371557 2.494524 2.541034 2.537578 2.506673 1.780272 0.000000 5.266172 1.022844 3.259285 2.479398 4.710146 2.155220 2.667577 2.987399 2.798261 3.097052 3.497028 2.055774 2.599613 3.964132 4.368594 2.979337 2.818147 3.732289 3.978680 3.305414 2.216802 3.746152 4.127317 2.586573 4.388215 4.080315 0.000000 4.000148 2.663216 4.061939 1.021108 4.477533 4.058053 4.440548 5.082265 4.617249 5.230456 5.553383 2.737974 2.085871 3.321382 4.701776 4.544522 4.095440 5.517079 6.064734 5.197358 3.790462 5.320610 6.212719 4.541167 6.479346 5.976619 2.179796 0.000000 2.608045 3.849597 4.524319 1.021323 4.016360 5.332274 5.987461 6.098878 6.098610 6.200659 6.794736 3.375739 2.069126 2.676618 4.710505 5.759512 5.758285 7.054585 7.153453 5.939044 5.223429 6.880007 7.032254 5.336877 7.777501 7.122823 3.455898 1.733243 0.000000 4.837941 4.472092 2.099927 5.242800 2.097962 4.829623 6.301250 5.039569 7.317932 6.257361 7.449097 3.313755 3.843028 3.277267 1.092682 4.283804 6.495699 6.719002 5.502287 4.210575 7.284971 8.321006 6.689601 6.135277 7.843888 8.319487 5.315142 5.773077 5.786362 0.000000 C10H15ClN4 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 0 211.58679999999993 AuxInfo=1/0/N:11,9,10,7,8,15,6,13,14,12,1,4,5,3,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,10.3,13.2,14.2/rA:30ClNN2NN2CCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s2s3;s4s12;s1s5s13;s3s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s4;s4;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1914353 0.2553609 0.2323818 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= 7750 NPrTT= 38585 LenC2= 7037 LenP2D= 23355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.74D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1067.97566223610 -1067.96284550608 0.012816730021 -1068.19948483374 -0.236639327657 -1068.22640251537 -0.026917681634 -1068.24625007078 -0.019847555405 -1068.24881844076 -0.002568369989 -1068.24915226106 -0.000333820294 -1068.24916570232 -0.000013441260 -1068.24917943721 -0.000013734888 -1068.24919778784 -0.000018350637 -1068.24919797300 -0.000000185159 -1068.24919805317 -0.000000080172 -1068.24919822787 -0.000000174696 -1068.24919826074 -0.000000032873 -1068.24919826198 -0.000000001240 -1068.24919826212 -0.000000000136 -1068.24919826211 0.000000000008 -1068.24919826211 -0.000000000001 -1068.24919826 18 1.063964844754e+03 -4.694832653581e+03 1.469115284698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 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= 8.26D-15 1.08D-09 XBig12= 3.60D+02 1.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.34D+02 1.82D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 8.58D-01 2.08D-01. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 1.55D-03 4.47D-03. 52 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 2.42D-07 4.80D-05. 7 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.81D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 2.21D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.926 0.559 149.114 10.235 -0.749 93.430 340.656 6.607 312.229 33.803 -4.723 146.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.500S Mon Jan 8 10:32:20 2018 -100.70225 -14.03024 -14.02836 -14.00550 -14.00146 -9.99126 -9.99117 -9.97237 -9.96018 -9.94082 -9.90496 -9.90353 -9.89801 -9.89587 -9.89195 -9.18113 -7.00648 -6.99336 -6.99318 -0.92440 -0.87565 -0.85574 -0.81251 -0.76220 -0.75130 -0.69970 -0.67620 -0.67000 -0.60288 -0.58733 -0.55695 -0.55384 -0.52248 -0.50424 -0.49048 -0.47463 -0.44933 -0.43672 -0.41794 -0.40906 -0.40690 -0.39492 -0.38955 -0.36977 -0.35288 -0.34078 -0.33887 -0.33461 -0.32244 -0.31156 -0.30640 -0.28519 -0.27711 -0.27365 -0.26883 -0.26257 -0.25059 -0.22868 -0.20766 -0.18253 -0.05434 -0.04732 -0.01991 0.02638 0.07149 0.08067 0.08840 0.09496 0.10111 0.10662 0.11427 0.11765 0.12072 0.14582 0.15210 0.15880 0.16741 0.17217 0.17412 0.17939 0.18421 0.19274 0.19684 0.20027 0.20407 0.20950 0.21920 0.22613 0.22707 0.24500 0.25878 0.26223 0.27161 0.27857 0.28130 0.29451 0.29667 0.30067 0.31545 0.32138 0.33292 0.33687 0.34154 0.35457 0.37351 0.37877 0.39459 0.40252 0.41371 0.41782 0.42157 0.42894 0.43520 0.45247 0.45894 0.46539 0.48705 0.48982 0.50047 0.51383 0.53542 0.56208 0.56971 0.58350 0.59934 0.62849 0.64948 0.65634 0.66828 0.68102 0.69652 0.71205 0.72219 0.72686 0.74057 0.75211 0.78825 0.81991 0.83562 0.85892 0.87931 0.89948 0.91587 0.94134 0.95181 0.95858 0.97960 1.01737 1.02853 1.06525 1.07535 1.08502 1.09849 1.10234 1.11727 1.14132 1.15148 1.18570 1.19041 1.21731 1.22983 1.27650 1.31146 1.35455 1.40310 1.42329 1.44224 1.48717 1.58309 5.87883 5.91366 5.91651 8.81842 22.32071 22.46363 22.47576 22.55843 22.58990 22.60030 22.65568 22.66222 22.67395 22.68440 31.47259 31.50302 31.51598 31.56762 217.71974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.058845 -0.415869 -0.060391 -0.653736 0.045938 -0.048738 -0.441078 -0.422073 -0.413787 -0.407484 -0.379037 0.185253 0.261796 -0.278273 -0.379822 0.252038 0.213231 0.201326 0.194936 0.246353 0.176160 0.212489 0.208328 0.196870 0.195433 0.204150 0.301198 0.300787 0.316635 0.246210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N C C C C C C C C C C -0.058845 -0.114671 -0.060391 -0.036313 0.045938 0.203300 -0.026520 0.019215 -0.025138 -0.002286 0.020546 0.185253 0.261796 -0.278273 -0.133612 0.00000 -1.95901839e+00 -1.31198744e+00 -3.97678526e-01 1.98925796e+02 5.58630497e-01 1.49113988e+02 1.02352963e+01 -7.48706285e-01 9.34295798e+01 -38.5317 -15.7814 -7.0027 -0.0024 -0.0021 -0.0018 24.2931 33.0847 71.6009 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 12.1702 30.2293 71.5119 95.7960 158.0298 191.0804 208.5247 217.8584 241.1396 287.1620 300.1715 329.5915 355.7697 369.5098 397.7933 448.8118 476.5655 497.8330 536.0982 548.3161 577.4057 588.7285 610.4584 637.5916 683.9239 756.1094 767.8066 784.4304 802.5797 821.0923 857.1456 867.8248 886.4043 898.1815 921.0428 999.3142 1005.9896 1044.2968 1049.0164 1078.7120 1084.3955 1112.6085 1127.9899 1148.6326 1167.0478 1197.9130 1242.2328 1256.6170 1270.1052 1293.5745 1306.7953 1320.4136 1326.1869 1328.5369 1331.8603 1347.7710 1352.2383 1360.5735 1393.5709 1433.4363 1451.7968 1455.1412 1459.5629 1464.9204 1472.5677 1481.4703 1539.4073 1562.3962 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