Gaussian 09 GINC-KIMIK2120 CBGUSER 000116002 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.1291999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:30ON2N2N2NNCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4s5;s3s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21998.inp" -scrdir="/scratch/" chk=000116002.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116002 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 2 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 1 2 2 3 3 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 7 13 13 14 13 15 14 15 14 27 28 15 29 30 8 9 16 10 17 18 11 19 20 12 21 22 12 23 24 25 26 1.4235 1.3695 1.3453 1.3428 1.3453 1.3428 1.3428 1.3428 1.4118 1.0106 1.0106 1.4118 1.0106 1.0107 1.528 1.5281 1.1003 1.5252 1.0982 1.0942 1.5252 1.0979 1.0966 1.527 1.097 1.0958 1.5269 1.0958 1.097 1.0957 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 14 14 14 27 15 15 29 1 1 1 8 8 9 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 1 1 2 2 2 4 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 14 15 15 27 28 28 29 30 30 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 2 3 3 4 5 5 4 6 6 116.7268 113.5847 113.5828 113.3671 119.4461 119.4722 121.0816 119.4623 119.4594 121.0782 109.6168 109.6126 110.0688 111.6102 109.3283 106.559 111.5904 109.2822 111.9268 109.6125 108.9535 105.2706 111.5963 109.6148 109.7803 109.899 110.1003 105.6796 111.5955 109.4337 109.6927 109.4524 109.59 106.9636 111.5936 109.681 109.4363 109.6679 109.4068 106.9412 111.7474 109.6544 109.3566 109.6552 109.3545 106.952 116.8978 116.9009 126.2014 126.6329 116.6852 116.682 126.6311 116.6799 116.6891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 14 14 13 13 15 15 13 13 15 15 14 14 27 27 28 28 29 29 30 30 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 7 7 7 13 13 13 13 14 14 13 13 15 15 14 14 15 15 14 14 14 14 15 15 15 15 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 9 16 2 3 1 3 4 5 1 2 4 6 2 5 3 6 2 4 2 4 3 4 3 4 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 -88.5858 148.5899 31.6989 29.9883 -149.9889 -179.9757 -0.0009 -0.0065 179.9807 179.9695 -0.0053 0.0201 179.9921 0.0186 -179.9686 -0.0261 -179.9981 0.0609 -179.9506 179.9691 -0.0424 -179.9762 -0.0015 0.0146 179.9894 -176.0152 -54.6236 61.5835 -54.3827 67.0089 -176.784 63.2501 -175.3583 -59.1512 176.0155 54.0314 -61.6305 54.3806 -67.6035 176.7346 -64.9068 173.1091 57.4472 54.2764 -67.0198 175.9226 -66.9233 171.7805 54.7229 178.3683 57.0722 -59.9854 -54.2678 -176.0033 66.9714 67.5523 -54.1832 -171.2085 -176.4379 61.8266 -55.1986 -54.2593 -176.0628 66.9605 67.0259 -54.7776 -171.7543 -175.965 62.2315 -54.7452 54.253 176.056 -66.968 175.9961 -62.2009 54.7751 -67.0034 54.7996 171.7756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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= 7260 NPrTT= 36945 LenC2= 6604 LenP2D= 22028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.73D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.00591 0.00642 0.00723 0.01500 0.01536 0.01536 0.01540 0.01718 0.01978 0.02027 0.02060 0.02366 0.02432 0.02458 0.02669 0.03782 0.04049 0.04075 0.04390 0.04798 0.04868 0.04941 0.05542 0.05615 0.06008 0.06091 0.06239 0.07300 0.07953 0.07997 0.08099 0.08138 0.08183 0.08321 0.08576 0.12034 0.12054 0.13899 0.15840 0.16000 0.16004 0.16016 0.16053 0.17440 0.21426 0.24728 0.24915 0.24978 0.25008 0.25348 0.25822 0.27673 0.28167 0.28568 0.29010 0.29705 0.29919 0.32232 0.33781 0.33859 0.33937 0.34016 0.34022 0.34045 0.34104 0.34156 0.34182 0.34240 0.34659 0.38720 0.43101 0.43735 0.45859 0.45871 0.45880 0.45921 0.51588 0.51752 0.53339 0.55982 0.56351 0.57434 0.58234 RFO step: Lambda=-2.13681460D-07. 1 2 3 0.00112922 0.00000101 0.00000000 0.00000064 0.00000048 0.00000048 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 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 2.84004 2.59469 2.58034 2.60278 2.57227 2.59769 2.58648 2.59820 2.59176 1.92038 1.92076 2.58962 1.92044 1.92127 2.90798 2.89956 2.09073 2.92846 2.09393 2.08792 2.92767 2.09319 2.08931 2.92538 2.09774 2.09139 2.92509 2.09104 2.09752 2.09233 2.09692 2.06956 1.99168 1.98727 1.98759 2.08005 2.07856 2.12456 2.08320 2.07276 2.12723 1.91549 1.84024 1.88335 1.96066 1.91729 1.94379 1.92560 1.89381 1.91238 1.91585 1.93268 1.88261 1.92649 1.89709 1.91441 1.91784 1.93636 1.87045 1.94393 1.90965 1.91251 1.90590 1.92832 1.86162 1.94273 1.91212 1.91148 1.92746 1.90596 1.86230 1.93869 1.92354 1.90520 1.92387 1.90466 1.86627 2.08218 1.99456 2.20640 2.19382 2.04012 2.04924 2.19957 2.03777 2.04585 -1.47148 2.69631 0.61740 -0.01934 3.13102 -3.12514 0.00652 -0.00956 3.13419 3.13255 0.00046 -0.00577 3.13765 0.00513 -3.13863 0.00319 -3.14024 -0.00521 3.13836 -3.14091 0.00266 3.13957 -0.00036 -0.00090 -3.14083 -3.02394 -0.92446 1.12699 -0.98268 1.11680 -3.11493 1.19123 -2.99247 -0.94102 3.07114 0.96662 -1.07325 0.98542 -1.11910 3.12421 -1.17380 3.00487 0.96500 0.96326 -1.14556 3.10225 -1.12292 3.05144 1.01607 3.08351 0.97469 -1.06069 -0.96862 -3.10545 1.14071 1.12343 -1.01339 -3.05042 -3.09449 1.05187 -0.98516 -0.96435 -3.10178 1.13666 1.14667 -0.99076 -3.03551 -3.09422 1.05154 -0.99321 0.96593 3.10317 -1.13539 3.09389 -1.05206 0.99256 -1.14664 0.99060 3.03522 -0.00020 0.00003 -0.00001 0.00009 -0.00001 0.00007 0.00005 0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00004 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00007 0.00009 0.00012 0.00001 0.00007 0.00001 0.00005 0.00002 0.00005 0.00007 0.00006 0.00001 0.00005 0.00003 0.00003 0.00001 0.00006 -0.00011 0.00012 0.00008 0.00005 -0.00006 0.00003 0.00003 0.00002 -0.00004 0.00003 0.00012 0.00006 -0.00003 -0.00003 0.00003 -0.00014 0.00009 -0.00011 -0.00008 0.00009 0.00004 -0.00005 0.00014 0.00006 -0.00006 -0.00003 -0.00001 -0.00011 0.00003 0.00005 -0.00011 0.00004 0.00001 -0.00001 0.00003 0.00001 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-0.00003 -0.00013 -0.00001 -0.00005 -0.00010 -0.00008 0.00002 -0.00009 0.00000 -0.00006 0.00001 -0.00010 0.00028 -0.00020 -0.00006 -0.00009 0.00003 -0.00005 0.00001 -0.00009 0.00007 0.00002 0.00047 -0.00013 0.00021 -0.00016 -0.00020 -0.00015 -0.00023 0.00023 0.00028 -0.00021 -0.00012 0.00006 -0.00015 -0.00014 -0.00004 0.00012 0.00008 0.00013 0.00010 -0.00006 0.00005 0.00000 -0.00008 -0.00002 0.00002 0.00002 0.00008 -0.00016 0.00003 0.00001 0.00003 -0.00007 -0.00004 -0.00005 0.00001 0.00012 0.00003 -0.00026 0.00023 0.00012 -0.00015 0.00003 0.00000 -0.00002 0.00003 0.00128 0.00129 0.00143 -0.00040 -0.00082 -0.00058 -0.00010 0.00054 -0.00102 0.00014 -0.00032 0.00039 -0.00085 -0.00048 0.00108 -0.00002 0.00122 0.00003 -0.00139 0.00096 -0.00046 0.00052 -0.00060 0.00023 -0.00090 -0.00051 -0.00076 -0.00039 -0.00046 -0.00072 -0.00035 -0.00093 -0.00118 -0.00081 0.00096 0.00098 0.00093 0.00056 0.00058 0.00053 0.00106 0.00108 0.00103 0.00015 0.00012 0.00015 0.00014 0.00011 0.00014 0.00027 0.00024 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0.00036 -0.00025 -0.00070 -0.00002 0.00070 -0.00116 0.00008 -0.00058 0.00061 -0.00087 -0.00068 0.00119 -0.00003 0.00145 0.00014 -0.00157 0.00119 -0.00052 0.00072 -0.00063 0.00033 -0.00101 -0.00055 -0.00070 -0.00049 -0.00037 -0.00052 -0.00031 -0.00102 -0.00118 -0.00097 0.00096 0.00090 0.00097 0.00039 0.00033 0.00040 0.00099 0.00093 0.00100 0.00014 0.00001 0.00010 0.00015 0.00002 0.00010 0.00025 0.00012 0.00021 0.00000 0.00007 0.00005 -0.00005 0.00003 0.00001 0.00008 0.00016 0.00014 0.00026 0.00031 0.00030 0.00035 0.00040 0.00040 0.00030 0.00036 0.00035 -0.00035 -0.00043 -0.00039 -0.00035 -0.00043 -0.00038 -0.00041 -0.00049 -0.00044 2.83942 2.59472 2.58030 2.60284 2.57221 2.59769 2.58654 2.59830 2.59170 1.92038 1.92076 2.58957 1.92045 1.92126 2.90789 2.89980 2.09077 2.92851 2.09395 2.08791 2.92760 2.09320 2.08931 2.92535 2.09771 2.09142 2.92505 2.09107 2.09749 2.09235 2.09688 2.06972 1.99160 1.98729 1.98755 2.08002 2.07854 2.12460 2.08312 2.07279 2.12727 1.91608 1.84017 1.88353 1.96046 1.91711 1.94349 1.92546 1.89393 1.91258 1.91573 1.93260 1.88263 1.92648 1.89701 1.91431 1.91793 1.93643 1.87048 1.94406 1.90963 1.91244 1.90595 1.92825 1.86159 1.94277 1.91216 1.91149 1.92735 1.90598 1.86230 1.93875 1.92347 1.90518 1.92384 1.90468 1.86632 2.08215 1.99451 2.20649 2.19386 2.04008 2.04924 2.19954 2.03783 2.04582 -1.47001 2.69772 0.61910 -0.01898 3.13077 -3.12584 0.00651 -0.00886 3.13303 3.13263 -0.00012 -0.00516 3.13678 0.00446 -3.13744 0.00315 -3.13879 -0.00507 3.13679 -3.13972 0.00214 3.14028 -0.00099 -0.00057 3.14135 -3.02449 -0.92516 1.12650 -0.98305 1.11628 -3.11525 1.19021 -2.99365 -0.94199 3.07209 0.96751 -1.07229 0.98581 -1.11877 3.12461 -1.17281 3.00579 0.96600 0.96341 -1.14555 3.10235 -1.12277 3.05146 1.01617 3.08376 0.97481 -1.06048 -0.96863 -3.10537 1.14077 1.12338 -1.01336 -3.05041 -3.09441 1.05203 -0.98502 -0.96410 -3.10147 1.13696 1.14701 -0.99036 -3.03511 -3.09392 1.05189 -0.99286 0.96557 3.10273 -1.13578 3.09354 -1.05249 0.99218 -1.14705 0.99011 3.03478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000023 0.003915 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.179151e-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 1 2 2 3 3 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 7 13 13 14 13 15 14 15 14 27 28 15 29 30 8 9 16 10 17 18 11 19 20 12 21 22 12 23 24 25 26 1.5029 1.3731 1.3655 1.3773 1.3612 1.3746 1.3687 1.3749 1.3715 1.0162 1.0164 1.3704 1.0163 1.0167 1.5388 1.5344 1.1064 1.5497 1.1081 1.1049 1.5493 1.1077 1.1056 1.548 1.1101 1.1067 1.5479 1.1065 1.11 1.1072 1.1096 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 13 13 14 14 14 27 15 15 29 1 1 1 8 8 9 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 1 1 2 2 2 4 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 14 15 15 27 28 28 29 30 30 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 2 3 3 4 5 5 4 6 6 118.577 114.1148 113.8622 113.8805 119.178 119.0928 121.7284 119.3583 118.7606 121.881 109.7494 105.438 107.908 112.3374 109.8526 111.3707 110.329 108.5071 109.5713 109.77 110.7343 107.8658 110.3795 108.6952 109.6874 109.8839 110.9455 107.169 111.3793 109.4149 109.5785 109.2003 110.4845 106.6632 111.3101 109.5567 109.5197 110.4351 109.2035 106.7022 111.0788 110.2108 109.1597 110.2297 109.1292 106.9295 119.3003 114.2798 126.4177 125.6964 116.8904 117.4131 126.026 116.7554 117.2185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 14 14 13 13 15 15 13 13 15 15 14 14 27 27 28 28 29 29 30 30 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 7 7 7 13 13 13 13 14 14 13 13 15 15 14 14 15 15 14 14 14 14 15 15 15 15 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 9 16 2 3 1 3 4 5 1 2 4 6 2 5 3 6 2 4 2 4 3 4 3 4 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 -84.3097 154.487 35.3743 -1.1082 179.3941 -179.0574 0.3736 -0.5477 179.5761 179.4821 0.0265 -0.3306 179.7743 0.2941 -179.8303 0.1827 -179.9227 -0.2984 179.8149 -179.9608 0.1524 179.884 -0.0205 -0.0516 180.0439 -173.2591 -52.9676 64.5719 -56.3036 63.9879 -178.4726 68.2525 -171.456 -53.9164 175.9632 55.383 -61.4929 56.4603 -64.1199 179.0042 -67.2536 172.1662 55.2903 55.1909 -65.6358 177.746 -64.3387 174.8346 58.2164 176.6721 55.8454 -60.7728 -55.4979 -177.929 65.3581 64.3681 -58.063 -174.7759 -177.3014 60.2676 -56.4454 -55.2533 -177.7188 65.1256 65.6992 -56.7664 -173.922 -177.2857 60.2487 -56.9069 55.3437 177.7983 -65.0532 177.2667 -60.2787 56.8698 -65.6976 56.757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.1291999999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:30ON2N2N2NNCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4s5;s3s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313559 0.000000 2.313620 2.399512 0.000000 4.056290 2.399525 2.399585 0.000000 4.657846 2.345002 4.092888 2.344942 0.000000 4.657887 4.092896 2.344982 2.345096 4.689610 0.000000 1.423498 2.696178 3.543143 4.865396 4.869224 5.834185 0.000000 2.412815 3.023375 4.455175 5.392885 4.879500 6.688516 1.528016 0.000000 2.412854 4.173088 4.528463 6.183839 6.350948 6.810211 1.528136 2.527837 0.000000 3.767389 4.214538 5.836891 6.611136 5.736953 8.048782 2.525079 1.525160 2.952309 0.000000 3.767484 5.102718 5.893094 7.270879 7.031373 8.150267 2.525263 2.952452 1.525156 2.528028 0.000000 4.239790 5.280759 6.480893 7.631893 7.036198 8.780427 2.949306 2.524320 2.524196 1.527007 1.526895 0.000000 1.369549 1.345302 1.345328 2.686741 3.542246 3.542256 2.378147 3.161638 3.617807 4.525372 4.855158 5.281434 0.000000 3.503284 1.342778 2.681063 1.342756 1.411825 3.538063 4.009548 4.319468 5.450744 5.433835 6.370348 6.567660 2.249094 0.000000 3.503341 2.681050 1.342812 1.342810 3.538000 1.411845 4.584639 5.354696 5.709878 6.691648 6.979215 7.505740 2.249120 2.244192 0.000000 2.076491 2.499630 3.643425 4.578462 4.397212 5.750570 1.100261 2.158311 2.122298 2.789768 2.762146 3.325391 2.501003 3.668845 4.475686 0.000000 2.621697 3.642267 4.703820 5.877380 5.571559 6.953882 2.156219 1.098243 2.821724 2.157939 3.378368 2.822352 3.540560 4.917389 5.698034 3.063070 0.000000 2.713427 2.455357 4.302249 4.785497 3.994455 6.351916 2.186471 1.094158 3.489303 2.146468 3.948004 3.462691 2.988163 3.612606 4.972319 2.514151 1.742497 0.000000 2.622359 4.694919 4.774993 6.650440 6.968941 7.074474 2.160288 2.831412 1.097851 3.388679 2.161292 2.831494 3.976012 5.991116 6.050031 3.038495 2.683646 3.835520 0.000000 2.682981 4.462540 4.395028 6.175382 6.621690 6.532961 2.161493 3.474435 1.096637 3.943054 2.162938 3.473598 3.737029 5.621479 5.571487 2.429519 3.818088 4.321453 1.748897 0.000000 4.126139 4.127412 5.968545 6.448249 5.347362 8.057504 2.820537 2.154702 3.378812 1.096964 2.824561 2.156562 4.651555 5.218656 6.679754 2.639030 3.059542 2.453477 4.073310 4.192170 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4.745797 6.696845 7.013609 7.041757 2.161202 2.818711 1.107668 3.391856 2.189623 2.838605 3.960510 6.052125 6.065356 3.091951 2.628419 3.817734 0.000000 2.657937 4.347385 4.648532 6.326146 6.482662 6.875315 2.172493 3.504445 1.105617 3.988322 2.201643 3.522154 3.781497 5.617223 5.838737 2.501974 3.814660 4.328595 1.781105 0.000000 4.222620 4.365047 6.127934 6.756980 5.711855 8.253721 2.819648 2.185725 3.404009 1.110074 2.835285 2.181515 4.801786 5.532421 6.929524 2.679674 3.101282 2.506881 4.078691 4.228544 0.000000 4.660980 5.166418 6.529132 7.391939 6.635007 8.632719 3.493446 2.185344 3.988496 1.106717 3.516043 2.195538 5.353454 6.316008 7.406233 3.845750 2.509531 2.539052 4.215167 5.034489 1.778100 0.000000 4.595950 6.153964 6.849969 8.425275 8.161636 9.166888 3.489355 3.989215 2.184559 3.515501 1.106531 2.194630 5.821603 7.511704 8.057940 3.858817 4.214243 5.031111 2.509294 2.538542 3.846232 4.362543 0.000000 4.178765 5.087717 6.338264 7.459475 6.813875 8.598402 2.816531 3.403782 2.186634 2.835235 1.109960 2.181335 5.123811 6.380495 7.360415 2.690993 4.077362 4.220820 3.102491 2.515435 2.666472 3.846521 1.778311 0.000000 5.370554 6.371482 7.605835 8.782333 8.058479 9.902089 3.969979 3.519338 3.518269 2.192412 2.192516 1.107214 6.396967 7.678173 8.670381 4.247269 3.850113 4.364510 3.850173 4.367237 2.500916 2.541221 2.540715 2.501000 0.000000 4.476182 5.966709 6.685664 8.221259 7.954447 8.981383 3.381001 2.836346 2.833590 2.180669 2.180135 1.109644 5.655492 7.309997 7.870321 4.095779 2.666115 3.849880 2.664851 3.846712 3.093396 2.504934 2.503229 3.092919 1.781226 0.000000 4.803218 2.513148 4.687062 3.264209 1.016221 5.576302 4.727518 4.914557 6.128123 5.600912 6.689152 6.832351 3.863514 2.067049 4.363793 3.968264 5.781165 4.125963 6.871824 6.309728 5.040276 6.089754 7.742561 6.274967 7.452297 7.543894 0.000000 5.596399 3.267013 4.697057 2.517176 1.016421 4.784367 5.937333 6.198281 7.351171 7.120172 8.141665 8.347981 4.364196 2.066336 3.875728 5.311309 6.897051 5.353753 7.978374 7.430101 6.689183 7.576461 9.167992 7.812163 9.061203 8.954569 1.775448 0.000000 5.539202 4.689416 3.263895 2.520092 4.785609 1.016255 6.828297 7.372796 7.896959 8.838991 9.279648 9.708932 4.356439 3.872405 2.067902 6.823784 7.470551 6.849335 8.003375 7.775539 8.951511 9.369413 10.071463 9.405757 10.728993 9.874755 5.755819 4.668740 0.000000 4.706634 4.673805 2.501087 3.265103 5.574978 1.016691 6.159257 6.785047 6.994784 8.309357 8.480850 8.967184 3.847143 4.358622 2.062107 6.397252 6.687865 6.488290 6.907167 6.852123 8.602810 8.878819 9.151818 8.775792 10.042515 8.982277 6.417959 5.753965 1.777031 0.000000 1.3219994 0.2904899 0.2562788 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= 176 176 176 176 176 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 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= 7260 NPrTT= 36945 LenC2= 6571 LenP2D= 21843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.93D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -699.714368012152 -699.845703488219 -0.131335476067 -700.055785121641 -0.210081633422 -700.056330783946 -0.000545662306 -700.063835315680 -0.007504531734 -700.064764537115 -0.000929221435 -700.064810038198 -0.000045501083 -700.064813120777 -0.000003082579 -700.064756305100 0.000056815677 -700.064756492765 -0.000000187664 -700.064756496995 -0.000000004230 -700.064756623093 -0.000000126098 -700.064756627727 -0.000000004635 -700.064756627910 -0.000000000183 -700.064756627977 -0.000000000067 -700.064756627985 -0.000000000008 -700.064756628 16 6.975570650627e+02 -3.660702668997e+03 1.249369096558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 2818572288 MDV= 2685763764 LenX= 2685763764 LenY= 2685730923 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95045308e-01 8.19431127e-01 -4.90681598e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026459075 -0.030072978 0.005569186 -0.013741068 0.006427795 -0.001506705 -0.016904138 -0.018486923 0.006824333 0.018245816 0.010766032 -0.004214092 -0.003287272 -0.029819531 0.004870796 -0.025537168 0.017925203 0.000735438 -0.029890156 0.021239297 -0.007727132 -0.002922172 0.006218505 0.006092946 0.005180132 -0.010678553 0.004610490 -0.003399585 0.000685878 0.000906207 -0.001817326 0.000947456 -0.000703536 -0.004812843 0.002463151 -0.001177861 -0.012279554 -0.007133477 0.004953648 0.010472664 0.062002471 -0.011753532 0.052768555 -0.035439102 0.000126868 0.004925033 0.005734051 -0.003793909 -0.002660747 -0.006514615 0.004999222 0.007730662 0.000686254 -0.002862782 -0.001136310 -0.001760260 0.007013454 0.003964833 -0.003961778 -0.004416173 0.001477903 0.004488132 -0.006960647 -0.001735458 0.005962557 0.004185884 -0.004124454 -0.005454170 -0.002323228 0.001015990 0.003385337 -0.007616603 -0.007130158 0.002902833 -0.002346368 -0.002283429 -0.003314111 0.006747320 -0.005041799 0.001594795 0.000503409 0.005386847 0.000295717 -0.000680788 0.003769395 0.003802546 -0.001229243 -0.002693269 -0.004892514 0.001173398 0.062002471 0.013241126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.082682274654 -700.082727024593 -0.000044749939 -700.082726256645 0.000000767948 -700.082868224256 -0.000141967611 -700.082868436839 -0.000000212583 -700.082868408469 0.000000028371 -700.082868546647 -0.000000138178 -700.082868551439 -0.000000004792 -700.082868551531 -0.000000000092 -700.082868551555 -0.000000000024 -700.082868551567 -0.000000000012 -700.082868552 11 6.968131462989e+02 -3.630990898510e+03 1.235112910166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 2818572288 MDV= 2685763764 LenX= 2685763764 LenY= 2685730923 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= 16290 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 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 -18.786119 -14.018888 -14.015485 -13.989330 -13.987893 -13.984294 -10.014158 -10.008521 -10.005907 -9.944647 -9.890548 -9.890413 -9.888021 -9.886528 -9.885098 -0.982467 -0.931028 -0.872515 -0.833983 -0.792364 -0.783694 -0.748363 -0.671196 -0.665847 -0.601925 -0.596538 -0.548797 -0.545841 -0.529155 -0.501674 -0.492527 -0.476865 -0.451123 -0.428403 -0.421697 -0.419051 -0.411889 -0.388644 -0.386188 -0.361381 -0.346059 -0.332342 -0.331095 -0.327380 -0.312759 -0.304510 -0.295881 -0.282996 -0.274714 -0.267328 -0.261291 -0.225283 -0.211914 -0.210351 -0.205644 -0.205011 -0.034604 -0.030032 0.059874 0.067346 0.074842 0.088608 0.103114 0.108345 0.110402 0.116056 0.121268 0.121738 0.130440 0.133579 0.148567 0.172819 0.178722 0.181642 0.187431 0.191384 0.193892 0.196090 0.206209 0.212546 0.217477 0.221436 0.227329 0.231875 0.245238 0.247643 0.256602 0.267920 0.285157 0.291377 0.298029 0.308125 0.311590 0.316075 0.325842 0.340974 0.348968 0.355170 0.365767 0.366611 0.376267 0.382445 0.396715 0.400536 0.411459 0.424467 0.426811 0.439842 0.456789 0.469898 0.476912 0.482935 0.492923 0.502556 0.517478 0.524496 0.531698 0.547813 0.552420 0.583844 0.623263 0.639063 0.648234 0.664036 0.698195 0.700797 0.703589 0.732652 0.749689 0.762736 0.812984 0.823161 0.843542 0.855075 0.864546 0.880603 0.923422 0.929444 0.938058 0.949987 0.965209 0.965943 0.981272 1.002687 1.034854 1.064963 1.089537 1.112994 1.115533 1.140863 1.153582 1.180539 1.183249 1.212137 1.238287 1.262020 1.294888 1.340129 1.353979 1.387299 1.418698 1.449021 1.470485 1.500113 1.825593 22.387729 22.451037 22.453982 22.480075 22.581871 22.608721 22.663323 22.670501 22.692659 31.449182 31.459921 31.512367 31.537223 31.562023 41.568425 29.115262 22.045818 22.045836 22.045440 22.045957 22.045344 15.957141 15.958316 15.958165 15.959444 15.958518 15.958505 15.958522 15.956788 15.956856 2.343027 1.979123 1.950745 2.034653 2.103518 2.132748 1.385286 1.560091 1.415112 1.833526 1.861360 1.574637 1.389543 1.497673 1.608695 1.137312 1.514755 1.615290 1.773295 1.715969 1.162540 1.198557 1.046869 1.021139 1.377329 1.325737 1.316561 1.279570 1.433186 1.534608 1.874598 1.147707 1.623473 1.449379 1.266753 1.480120 1.979893 1.870059 1.901446 1.826235 1.898546 2.082652 1.990195 2.045315 1.445878 1.394110 2.343528 1.219371 1.227644 1.100819 1.140038 1.212058 1.207635 1.516323 1.248983 1.008671 1.551491 1.759443 1.737221 2.031245 1.507846 1.439329 1.502532 1.489022 1.439890 1.338954 1.320413 1.420932 1.102447 1.269679 1.335409 1.767069 1.565304 1.505400 1.342918 1.562825 1.689017 1.599038 1.578793 1.592422 1.963018 1.605669 1.585213 1.604885 1.938675 1.504110 1.988170 1.862360 2.122381 1.990081 1.826285 2.219505 2.886706 2.544598 2.346158 2.335033 2.680133 2.527979 2.347036 3.490351 2.121106 2.361433 2.087692 3.788030 2.056139 2.073875 2.023480 2.147324 2.150531 2.342288 1.562611 1.649400 2.118967 2.420739 2.329530 2.589603 2.712250 2.703758 2.916385 2.746470 2.695249 3.183897 3.116121 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 1.13236 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AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:30ON2N2N2NNCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4s5;s3s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000116002 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1291999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:30ON2N2N2NNCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4s5;s3s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21534.inp" -scrdir="/scratch/" chk=000116002-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 000116002 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 2 2 2 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| 0.000306 0.000079 0.095950 0.031498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.9819940307 180 420 180 56 56 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 0 194.1291999999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:30ON2N2N2NNCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4s5;s3s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363218 0.000000 2.296761 2.433954 0.000000 4.109403 2.443431 2.450149 0.000000 4.702707 2.342395 4.112513 2.341557 0.000000 4.633769 4.102835 2.337438 2.343463 4.682887 0.000000 1.502886 2.763299 3.686142 5.034980 4.944512 5.987658 0.000000 2.487896 3.298927 4.388433 5.521523 5.221821 6.577803 1.538835 0.000000 2.416749 4.175869 4.666733 6.330084 6.364647 6.988898 1.534378 2.552859 0.000000 3.857117 4.489143 5.875337 6.835830 6.133085 8.071057 2.535040 1.549673 2.985807 0.000000 3.811229 5.166485 6.085291 7.502671 7.129473 8.408566 2.531825 2.986593 1.549258 2.552648 0.000000 4.308550 5.484885 6.552977 7.855679 7.337494 8.859678 2.966560 2.558705 2.557178 1.548046 1.547891 0.000000 1.373050 1.365459 1.361185 2.737183 3.553737 3.543472 2.473474 3.222696 3.668179 4.636951 4.956004 5.384688 0.000000 3.575617 1.377334 2.741071 1.368707 1.371501 3.554396 4.139735 4.572158 5.531519 5.737429 6.526133 6.823858 2.301805 0.000000 3.528926 2.732499 1.374641 1.374908 3.558247 1.370366 4.766140 5.361582 5.887047 6.812781 7.232540 7.657535 2.292674 2.299433 0.000000 2.122560 2.398342 3.914784 4.782138 4.306840 6.078426 1.106365 2.179085 2.194439 2.844437 2.854701 3.419328 2.596427 3.713074 4.775036 0.000000 2.658360 3.942437 4.463420 5.914195 5.962799 6.621114 2.162936 1.108058 2.815947 2.188813 3.391093 2.838578 3.538270 5.161846 5.540581 3.079867 0.000000 2.767820 2.785654 4.165735 4.874385 4.418136 6.151650 2.174363 1.104881 3.501791 2.198775 3.984191 3.520748 3.015468 3.884357 4.907106 2.471901 1.788782 0.000000 2.591193 4.721902 4.745796 6.696844 7.013609 7.041757 2.161202 2.818711 1.107668 3.391857 2.189623 2.838606 3.960510 6.052126 6.065356 3.091951 2.628419 3.817735 0.000000 2.657938 4.347385 4.648531 6.326145 6.482662 6.875315 2.172493 3.504446 1.105618 3.988322 2.201644 3.522155 3.781497 5.617223 5.838737 2.501974 3.814661 4.328596 1.781106 0.000000 4.222620 4.365048 6.127934 6.756980 5.711855 8.253721 2.819647 2.185726 3.404009 1.110074 2.835286 2.181515 4.801787 5.532421 6.929524 2.679675 3.101282 2.506881 4.078691 4.228545 0.000000 4.660979 5.166418 6.529132 7.391939 6.635008 8.632719 3.493445 2.185344 3.988495 1.106717 3.516043 2.195537 5.353455 6.316009 7.406233 3.845750 2.509531 2.539052 4.215167 5.034490 1.778100 0.000000 4.595951 6.153964 6.849969 8.425274 8.161636 9.166887 3.489355 3.989215 2.184559 3.515500 1.106530 2.194629 5.821603 7.511704 8.057940 3.858817 4.214243 5.031111 2.509295 2.538543 3.846231 4.362542 0.000000 4.178766 5.087718 6.338264 7.459475 6.813875 8.598402 2.816531 3.403782 2.186634 2.835235 1.109960 2.181335 5.123811 6.380495 7.360416 2.690993 4.077363 4.220820 3.102491 2.515435 2.666472 3.846521 1.778310 0.000000 5.370555 6.371482 7.605835 8.782333 8.058479 9.902089 3.969979 3.519339 3.518269 2.192412 2.192516 1.107214 6.396967 7.678173 8.670382 4.247270 3.850113 4.364510 3.850174 4.367237 2.500917 2.541221 2.540714 2.500999 0.000000 4.476182 5.966709 6.685664 8.221258 7.954447 8.981382 3.381001 2.836346 2.833590 2.180669 2.180136 1.109644 5.655492 7.309997 7.870321 4.095779 2.666115 3.849880 2.664851 3.846713 3.093396 2.504934 2.503228 3.092919 1.781226 0.000000 4.803218 2.513148 4.687061 3.264208 1.016221 5.576301 4.727518 4.914557 6.128123 5.600912 6.689152 6.832350 3.863514 2.067048 4.363793 3.968264 5.781165 4.125962 6.871824 6.309728 5.040276 6.089754 7.742561 6.274968 7.452297 7.543893 0.000000 5.596399 3.267013 4.697056 2.517175 1.016421 4.784366 5.937332 6.198280 7.351171 7.120172 8.141665 8.347981 4.364195 2.066335 3.875727 5.311308 6.897050 5.353752 7.978373 7.430100 6.689182 7.576461 9.167992 7.812163 9.061203 8.954569 1.775448 0.000000 5.539202 4.689415 3.263896 2.520092 4.785609 1.016256 6.828297 7.372796 7.896958 8.838991 9.279649 9.708932 4.356439 3.872405 2.067902 6.823784 7.470551 6.849334 8.003375 7.775539 8.951512 9.369414 10.071463 9.405758 10.728993 9.874755 5.755818 4.668739 0.000000 4.706633 4.673805 2.501087 3.265104 5.574977 1.016691 6.159257 6.785047 6.994783 8.309356 8.480850 8.967184 3.847142 4.358621 2.062106 6.397251 6.687865 6.488289 6.907166 6.852123 8.602810 8.878819 9.151818 8.775792 10.042514 8.982276 6.417958 5.753964 1.777032 0.000000 C9H15N5O 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 0 194.1291999999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:30ON2N2N2NNCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s2s3;s2s4s5;s3s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3219994 0.2904899 0.2562788 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= 7260 NPrTT= 36945 LenC2= 6571 LenP2D= 21843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.93D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -699.755589797969 -699.878143034958 -0.122553236989 -700.073895725721 -0.195752690763 -700.074315366872 -0.000419641151 -700.081596201296 -0.007280834424 -700.082712322773 -0.001116121477 -700.082749171588 -0.000036848815 -700.082750991882 -0.000001820294 -700.082832966977 -0.000081975094 -700.082833080209 -0.000000113233 -700.082833180774 -0.000000100565 -700.082833284386 -0.000000103612 -700.082833289529 -0.000000005143 -700.082833290012 -0.000000000483 -700.082833290046 -0.000000000035 -700.082833290047 -0.000000000001 -700.082833290 16 6.968133597595e+02 -3.630991208389e+03 1.235113021309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663850. 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= 16290 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= 7.47D-15 1.08D-09 XBig12= 2.49D+02 6.66D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 8.64D+01 2.14D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 4.37D-01 8.09D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 1.73D-04 1.71D-03. 54 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 5.05D-08 2.48D-05. 9 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 3.65D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 6.18D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.452 -4.709 140.875 4.381 -6.087 88.497 288.415 -7.442 276.962 9.793 -25.480 141.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1373.400S 2017-08-29T01:13:44.000+02:00 -18.78612 -14.01890 -14.01548 -13.98933 -13.98789 -13.98429 -10.01416 -10.00853 -10.00591 -9.94464 -9.89055 -9.89040 -9.88801 -9.88651 -9.88510 -0.98247 -0.93103 -0.87252 -0.83398 -0.79237 -0.78370 -0.74836 -0.67119 -0.66585 -0.60193 -0.59654 -0.54880 -0.54584 -0.52916 -0.50168 -0.49252 -0.47687 -0.45112 -0.42840 -0.42170 -0.41904 -0.41189 -0.38864 -0.38619 -0.36138 -0.34605 -0.33234 -0.33110 -0.32738 -0.31276 -0.30451 -0.29588 -0.28300 -0.27471 -0.26732 -0.26129 -0.22528 -0.21191 -0.21035 -0.20564 -0.20501 -0.03460 -0.03003 0.05988 0.06734 0.07484 0.08863 0.10312 0.10835 0.11041 0.11606 0.12127 0.12174 0.13045 0.13358 0.14859 0.17282 0.17872 0.18164 0.18743 0.19138 0.19389 0.19610 0.20621 0.21256 0.21750 0.22146 0.22733 0.23189 0.24528 0.24767 0.25661 0.26790 0.28515 0.29139 0.29803 0.30813 0.31159 0.31608 0.32584 0.34096 0.34895 0.35514 0.36578 0.36662 0.37631 0.38244 0.39670 0.40054 0.41146 0.42450 0.42682 0.43984 0.45679 0.46991 0.47693 0.48294 0.49292 0.50257 0.51751 0.52452 0.53169 0.54777 0.55242 0.58385 0.62326 0.63904 0.64825 0.66406 0.69820 0.70079 0.70361 0.73272 0.74972 0.76277 0.81301 0.82316 0.84357 0.85509 0.86455 0.88062 0.92342 0.92945 0.93806 0.95000 0.96521 0.96596 0.98129 1.00269 1.03488 1.06496 1.08953 1.11300 1.11554 1.14088 1.15359 1.18054 1.18326 1.21215 1.23829 1.26202 1.29489 1.34013 1.35397 1.38732 1.41879 1.44903 1.47050 1.50011 1.82562 22.38772 22.45103 22.45398 22.48008 22.58188 22.60873 22.66333 22.67051 22.69267 31.44918 31.45992 31.51237 31.53722 31.56202 41.56843 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 O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.237445 -0.157974 -0.081646 -0.134151 -0.591262 -0.587288 0.047178 -0.442970 -0.449932 -0.397619 -0.395973 -0.387221 0.099532 0.079088 0.026046 0.231754 0.206228 0.232252 0.210231 0.214156 0.193957 0.202556 0.204667 0.193147 0.200137 0.191431 0.330165 0.332987 0.330712 0.337256 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 O N N N N N C C C C C C C C C -0.237445 -0.157974 -0.081646 -0.134151 0.071890 0.080680 0.278933 -0.004490 -0.025545 -0.001106 0.001841 0.004347 0.099532 0.079088 0.026046 0.00000 1.99309800e-01 9.49960086e-01 -1.10008548e-01 1.87452129e+02 -4.70907404e+00 1.40874662e+02 4.38130306e+00 -6.08721679e+00 8.84973552e+01 -8.8891 -5.4768 -0.0006 -0.0004 -0.0002 11.4518 37.6535 43.7688 67.9407 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 37.4458 43.6858 67.8032 152.7415 179.0348 188.0297 196.5836 214.9366 239.6505 293.7376 323.9154 329.0824 413.9859 436.0822 442.0284 468.2551 483.0887 489.8718 542.1127 548.3669 549.3789 582.6655 595.0595 676.0405 702.9118 709.3602 784.0448 789.4753 793.9121 841.4363 877.8174 892.7708 896.5653 900.9905 920.6831 947.3066 994.2311 1022.0149 1045.0829 1051.5690 1081.4595 1109.6208 1121.0342 1126.7198 1152.5061 1196.8509 1240.3179 1251.5412 1258.6150 1273.4913 1287.7495 1308.5842 1327.5195 1332.0417 1338.8976 1349.2779 1352.6840 1373.9212 1420.1894 1460.6335 1463.2377 1464.7450 1472.0229 1481.3467 1482.2274 1515.5468 1523.2666 1596.5236 1627.9080 2968.1042 2969.6797 2970.2071 2988.0273 2991.2742 3019.0080 3031.9235 3033.6726 3042.4229 3056.5957 3065.3090 3556.8261 3559.0624 3718.0781 3719.1168 3.1976 5.0108 3.8966 3.5594 5.8228 7.8948 4.5782 1.8915 4.5287 2.8859 3.0600 2.2685 2.6743 3.2517 2.7429 1.1987 1.2250 1.7989 1.0531 1.1424 4.4520 5.5297 3.8065 6.3058 10.0191 11.4115 1.4445 2.4069 12.2088 2.2565 1.8425 2.4658 2.8489 3.3116 1.7540 2.3973 2.6828 3.6757 1.8468 1.0866 1.2813 2.6887 3.4186 2.4510 2.3454 1.4918 1.3180 1.2876 1.3884 5.0523 1.3255 1.3245 1.6887 1.3699 1.4680 1.5599 1.7117 2.5577 4.9901 1.0875 1.0919 1.0906 1.0884 1.1357 4.3352 2.1028 4.4160 1.4670 2.1297 1.0648 1.0661 1.0592 1.0618 1.0634 1.0840 1.0955 1.0975 1.1009 1.1019 1.1023 1.0440 1.0444 1.1059 1.1058 0.0026 0.0056 0.0106 0.0489 0.1100 0.1645 0.1042 0.0515 0.1532 0.1467 0.1892 0.1447 0.2700 0.3643 0.3158 0.1548 0.1684 0.2543 0.1823 0.2024 0.7917 1.1061 0.7941 1.6980 2.9166 3.3832 0.5232 0.8839 4.5338 0.9413 0.8365 1.1580 1.3493 1.5839 0.8760 1.2675 1.5625 2.2621 1.1884 0.7079 0.8829 1.9505 2.5312 1.8332 1.8355 1.2590 1.1947 1.1883 1.2959 4.8276 1.2951 1.3363 1.7534 1.4321 1.5505 1.6732 1.8454 2.8446 5.9299 1.3670 1.3775 1.3786 1.3896 1.4684 5.6117 2.8457 6.0371 2.2030 3.3253 5.5267 5.5392 5.5053 5.5857 5.6062 5.8214 5.9331 5.9510 6.0042 6.0657 6.1021 7.7816 7.7943 9.0076 9.0119 0.0452 1.7933 0.6004 2.1219 1.8055 0.2370 12.7685 0.3709 2.3912 1.2786 11.6835 0.8793 0.1744 3.0853 1.2768 41.3867 553.1454 1.3409 11.0569 0.7318 3.3461 1.3812 2.5601 5.5240 0.0583 0.0686 0.4249 0.9885 41.9830 11.5447 2.0486 9.5883 6.2450 10.0898 0.3200 74.1722 67.8079 28.4803 1.6168 0.2262 3.1927 6.3202 113.4347 1.3861 1.2209 1.0982 0.0857 4.8971 13.4561 7.0920 138.8953 0.4603 218.1011 2.5247 1.0543 11.1548 153.6955 144.4378 1.0888 1.6500 13.2068 5.5288 16.0430 53.7817 502.3127 118.6262 656.8960 671.1638 209.6545 31.5103 34.4440 40.0804 9.6092 19.1035 20.4458 60.5508 68.3186 50.8276 21.2951 68.1213 141.6787 58.4283 43.1635 52.1855 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 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