Gaussian 09 GINC-KIMIK2021 CBGUSER 000216767 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,12,7,5,8,11,6,4,9,3,2,1/CRV:1.3,3.3,10.3,12.1/rA:30OO1NCCCCCC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s3;s1;s11;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17605.inp" -scrdir="/scratch/" chk=000216767.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216767 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 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 9 11 9 6 8 10 5 6 9 14 7 15 16 17 18 8 19 20 21 22 23 24 25 12 26 27 13 28 29 30 1.3787 1.46 1.2077 1.4993 1.5012 1.4938 1.5392 1.5445 1.5159 1.1233 1.5325 1.1084 1.1064 1.1128 1.1119 1.5376 1.1094 1.1055 1.1117 1.111 1.0998 1.1022 1.1022 1.4966 1.1087 1.1067 1.3301 1.093 1.0813 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 8 5 5 5 6 6 9 4 4 4 7 7 15 3 3 3 4 4 17 5 5 5 8 8 19 3 3 3 7 7 21 1 1 2 3 3 3 23 23 24 1 1 1 12 12 26 11 11 13 12 12 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 8 10 10 6 9 14 9 14 14 7 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 2 4 4 23 24 25 24 25 25 12 26 27 26 27 27 13 28 28 29 30 30 118.3108 110.869 109.9826 110.3256 111.0961 109.3102 109.0003 108.9591 108.7923 109.6664 109.3336 110.2028 110.2587 110.3261 110.2915 106.3981 108.6754 113.5036 107.974 109.8465 109.6594 107.1152 111.2475 109.7734 110.2431 109.3394 109.732 106.3824 109.5132 107.6693 112.9782 109.4998 110.0516 107.0303 121.8284 108.2063 129.9588 115.1061 108.8641 109.0502 108.3938 108.352 106.7576 108.1585 109.7129 102.3646 112.7379 112.8662 110.4429 122.9821 114.3399 122.6768 122.9967 124.1396 112.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 6 6 14 14 4 4 4 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 1 1 26 26 27 27 11 11 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 9 9 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 2 4 12 26 27 4 17 18 4 17 18 7 21 22 7 21 22 23 24 25 23 24 25 7 15 16 7 15 16 7 15 16 3 17 18 3 17 18 3 17 18 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 13 28 13 28 13 28 29 30 29 30 -1.9963 178.8472 -101.8666 21.4739 138.7562 61.3732 -61.1597 -179.7451 -176.338 61.1291 -57.4563 -61.0824 179.9336 61.9678 176.8288 57.8448 -60.1209 -61.4736 176.6327 60.508 61.1364 -60.7573 -176.882 55.7797 -65.6442 177.1961 176.0559 54.6321 -62.5277 -64.0891 174.487 57.3273 -58.7923 65.9266 -176.6094 -179.2764 -54.5574 62.9065 61.2002 -174.0809 -56.617 107.5879 -71.4772 -130.8356 50.0994 -11.8565 169.0784 -55.0785 66.077 -177.0492 66.2707 -172.5738 -55.7 -176.4751 -55.3196 61.5543 57.7333 175.5796 -67.0336 -63.6759 54.1704 171.5572 -179.9999 -62.1535 55.2332 -178.5843 1.0205 59.9255 -120.4697 -66.0714 113.5334 179.7344 -0.4788 0.1622 179.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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= 6328 NPrTT= 31699 LenC2= 5808 LenP2D= 19420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.96D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00218 0.00324 0.00448 0.00512 0.00540 0.00737 0.01076 0.01842 0.02103 0.02149 0.02804 0.03096 0.03362 0.04068 0.04284 0.04344 0.04464 0.04886 0.05081 0.05273 0.05437 0.05835 0.05851 0.06081 0.06536 0.06842 0.07024 0.07274 0.07762 0.07964 0.08692 0.08799 0.08897 0.09231 0.10823 0.12150 0.13576 0.14218 0.14292 0.14859 0.15179 0.15532 0.15838 0.16042 0.16159 0.16587 0.16968 0.18290 0.20392 0.20971 0.22622 0.23926 0.26253 0.26640 0.27046 0.28063 0.28563 0.29371 0.30315 0.31658 0.31936 0.32145 0.32381 0.32422 0.32474 0.32556 0.32684 0.32769 0.32889 0.32955 0.33033 0.33138 0.33417 0.33492 0.33759 0.34149 0.34570 0.35044 0.35881 0.36967 0.44209 0.61682 0.87299 RFO step: Lambda=-1.74971422D-09. 1 2 0.00046045 0.00000012 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.64801 2.84664 2.37147 2.79569 2.80090 2.78793 2.94442 2.92980 2.86770 2.08631 2.91723 2.09454 2.08968 2.11608 2.09057 2.91237 2.09131 2.09132 2.09027 2.12320 2.11626 2.08796 2.08789 2.84700 2.08040 2.08933 2.56235 2.07505 2.07027 2.07390 2.02556 1.95404 1.95694 1.96314 1.91376 1.91898 1.89981 1.92835 1.90294 1.89963 1.91595 1.89809 1.92073 1.91949 1.93131 1.87765 1.92571 1.96047 1.89017 1.89467 1.91702 1.87500 1.93491 1.91461 1.92119 1.89929 1.91207 1.88083 1.93207 1.88961 1.94140 1.92139 1.90606 1.87236 2.14554 1.93664 2.20090 1.97914 1.91343 1.91545 1.88445 1.88371 1.88511 1.93842 1.81236 1.87813 1.95633 1.93803 1.93541 2.15879 2.02016 2.10405 2.12206 2.12389 2.03722 0.01506 -3.11153 1.47118 -2.70613 -0.65338 1.05305 -1.06354 -3.13142 -3.00462 1.16198 -0.90591 -1.03332 -3.14090 1.08920 3.02767 0.92010 -1.13299 -1.11290 3.06284 0.99504 1.10775 -0.99969 -3.06749 0.96405 -1.13670 3.09377 3.08752 0.98676 -1.06595 -1.11628 3.06615 1.01344 -1.01003 1.14524 -3.09253 -3.12787 -0.97259 1.07282 1.06837 -3.05954 -1.01413 1.81846 -1.30755 -2.34999 0.80718 -0.26105 2.89613 -0.95346 1.14459 -3.07184 1.13426 -3.05087 -0.98412 -3.07685 -0.97881 1.08795 0.98003 3.06862 -1.16317 -1.12712 0.96147 3.01287 3.10377 -1.09082 0.96058 2.00789 -1.15421 -0.01068 3.11041 -2.18610 0.93499 3.11487 -0.02069 -0.00528 -3.14083 -0.00002 -0.00001 0.00002 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-0.00033 -0.00037 -0.00033 -0.00034 -0.00030 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00020 -0.00021 -0.00019 -0.00021 -0.00015 -0.00017 -0.00001 0.00000 0.00000 0.00001 2.64794 2.84660 2.37150 2.79569 2.80091 2.78795 2.94442 2.92980 2.86769 2.08632 2.91721 2.09454 2.08969 2.11607 2.09058 2.91237 2.09131 2.09132 2.09027 2.12320 2.11626 2.08796 2.08789 2.84700 2.08039 2.08934 2.56236 2.07504 2.07027 2.07391 2.02559 1.95405 1.95692 1.96310 1.91376 1.91897 1.89979 1.92836 1.90296 1.89963 1.91593 1.89810 1.92073 1.91949 1.93132 1.87767 1.92571 1.96048 1.89016 1.89467 1.91702 1.87500 1.93490 1.91461 1.92120 1.89930 1.91206 1.88083 1.93209 1.88960 1.94140 1.92138 1.90607 1.87236 2.14553 1.93666 2.20088 1.97913 1.91342 1.91544 1.88446 1.88372 1.88512 1.93848 1.81234 1.87814 1.95631 1.93802 1.93539 2.15877 2.02019 2.10404 2.12206 2.12390 2.03721 0.01502 -3.11153 1.47085 -2.70646 -0.65374 1.05299 -1.06361 -3.13148 -3.00473 1.16186 -0.90602 -1.03327 -3.14083 1.08928 3.02777 0.92021 -1.13287 -1.11291 3.06284 0.99503 1.10772 -0.99972 -3.06753 0.96412 -1.13663 3.09382 3.08759 0.98684 -1.06589 -1.11622 3.06622 1.01348 -1.01005 1.14524 -3.09254 -3.12787 -0.97259 1.07282 1.06834 -3.05956 -1.01415 1.81809 -1.30788 -2.35037 0.80685 -0.26139 2.89583 -0.95352 1.14453 -3.07189 1.13421 -3.05093 -0.98416 -3.07689 -0.97884 1.08792 0.98004 3.06862 -1.16317 -1.12711 0.96147 3.01287 3.10378 -1.09083 0.96056 2.00769 -1.15442 -0.01087 3.11020 -2.18625 0.93483 3.11486 -0.02069 -0.00527 -3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001965 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.656852e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 13 13 9 11 9 6 8 10 5 6 9 14 7 15 16 17 18 8 19 20 21 22 23 24 25 12 26 27 13 28 29 30 1.4013 1.5064 1.2549 1.4794 1.4822 1.4753 1.5581 1.5504 1.5175 1.104 1.5437 1.1084 1.1058 1.1198 1.1063 1.5412 1.1067 1.1067 1.1061 1.1235 1.1199 1.1049 1.1049 1.5066 1.1009 1.1056 1.3559 1.0981 1.0955 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 8 5 5 5 6 6 9 4 4 4 7 7 15 3 3 3 4 4 17 5 5 5 8 8 19 3 3 3 7 7 21 1 1 2 3 3 3 23 23 24 1 1 1 12 12 26 11 11 13 12 12 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 8 10 10 6 9 14 9 14 14 7 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 2 4 4 23 24 25 24 25 25 12 26 27 26 27 27 13 28 28 29 30 30 116.0562 111.9582 112.1243 112.4794 109.6503 109.9494 108.8512 110.4864 109.0304 108.8405 109.776 108.7523 110.0498 109.9784 110.656 107.5816 110.3351 112.3269 108.299 108.5564 109.8369 107.4296 110.8623 109.6991 110.0762 108.8211 109.5536 107.7637 110.6997 108.2669 111.234 110.0876 109.2092 107.2783 122.9302 110.9611 126.1024 113.3963 109.6313 109.7474 107.9712 107.9285 108.0086 111.0634 103.8405 107.6091 112.0894 111.0407 110.8909 123.6894 115.7469 120.5532 121.585 121.6902 116.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 6 6 14 14 4 4 4 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 1 1 26 26 27 27 11 11 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 9 9 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 2 4 12 26 27 4 17 18 4 17 18 7 21 22 7 21 22 23 24 25 23 24 25 7 15 16 7 15 16 7 15 16 3 17 18 3 17 18 3 17 18 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 13 28 13 28 13 28 29 30 29 0.8627 -178.2777 84.2922 -155.0496 -37.4361 60.3353 -60.9363 -179.4173 -172.1519 66.5764 -51.9046 -59.2051 -179.96 62.4068 173.4725 52.7176 -64.9156 -63.7645 175.488 57.0115 63.4696 -57.2779 -175.7544 55.2362 -65.1283 177.2598 176.9018 56.5372 -61.0747 -63.958 175.6775 58.0656 -57.8707 65.6176 -177.1892 -179.2136 -55.7252 61.468 61.2131 -175.2985 -58.1053 104.1899 -74.9171 -134.6447 46.2483 -14.9568 165.9361 -54.6293 65.58 -176.0037 64.9885 -174.8022 -56.3859 -176.2908 -56.0815 62.3348 56.1517 175.819 -66.6445 -64.579 55.0883 172.6248 177.8331 -62.4996 55.0369 115.0436 -66.1312 -0.6119 178.2133 -125.254 53.5712 178.4688 -1.1852 -0.3024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,7,5,8,11,6,4,9,3,2,1/CRV:1.3,3.3,10.3,12.1/rA:30OO1NCCCCCC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s3;s1;s11;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261755 0.000000 4.683707 4.432141 0.000000 2.346277 2.471448 2.473160 0.000000 3.317443 3.155225 2.935155 1.539167 0.000000 3.513726 3.009768 1.499314 1.544524 2.542816 0.000000 4.595571 4.549566 2.481906 2.505839 1.532453 2.931979 0.000000 5.261132 4.844087 1.501235 2.921663 2.533839 2.470887 1.537572 0.000000 1.378730 1.207659 3.805440 1.515941 2.492041 2.490993 3.841468 4.297386 0.000000 5.877164 5.371578 1.493841 3.805763 4.336169 2.451591 3.812673 2.458298 4.941732 0.000000 1.459991 2.720706 6.043511 3.728671 4.600308 4.755928 5.976567 6.638987 2.437571 7.141038 0.000000 2.394454 3.532054 6.466658 4.469959 5.641738 5.168599 6.895258 7.336476 3.295976 7.362477 1.496630 0.000000 3.663862 4.556797 7.747566 5.775256 6.907789 6.417119 8.202054 8.634724 4.524436 8.571397 2.485276 1.330143 0.000000 2.350958 3.320407 2.718118 1.123266 2.180946 2.182898 2.774095 3.320558 2.169317 4.078154 3.803917 4.409625 5.739001 0.000000 3.775494 2.918837 3.392461 2.185390 1.108406 2.839377 2.181061 2.838880 2.697802 4.595455 4.863937 5.958525 7.149914 3.105273 0.000000 3.202299 3.489897 3.923455 2.184625 1.106436 3.504761 2.179138 3.495271 2.761847 5.372720 4.375847 5.584163 6.807203 2.500007 1.773472 0.000000 3.954016 2.743367 2.194767 2.188808 2.839650 1.112791 3.374926 2.787116 2.691115 2.765681 5.013310 5.480269 6.642661 3.107732 2.685780 3.850529 0.000000 3.532597 3.265020 2.124421 2.185735 3.503467 1.111908 3.927747 3.421211 2.756442 2.651101 4.643535 4.727201 5.920933 2.490444 3.854972 4.345042 1.789669 0.000000 4.659153 5.109296 2.752286 2.795171 2.174707 3.361135 1.109362 2.173605 4.196841 4.108768 6.085803 6.929790 8.251087 2.597316 3.094979 2.486907 4.069343 4.167989 0.000000 5.416992 5.246078 3.442269 3.474570 2.177848 3.932058 1.105541 2.175811 4.658126 4.624386 6.728266 7.770229 9.053253 3.792344 2.496218 2.532062 4.194220 4.974674 1.773340 0.000000 6.223464 5.945490 2.121951 3.911714 3.492007 3.417985 2.177417 1.111696 5.347927 2.657621 7.636144 8.292581 9.603098 4.111224 3.855845 4.331627 3.793339 4.232310 2.467791 2.523774 0.000000 5.666861 4.796162 2.188675 3.377648 2.843578 2.785367 2.184010 1.111017 4.518892 2.757231 6.941604 7.687432 8.938948 4.048315 2.699946 3.855001 2.641545 3.790309 3.093784 2.487098 1.787092 0.000000 6.288541 5.377770 2.198962 4.226131 4.629482 2.784245 4.226875 2.789300 5.187012 1.099841 7.463132 7.720415 8.879780 4.737168 4.625324 5.724152 2.641832 3.073932 4.755921 4.907346 3.080216 2.631644 0.000000 6.728835 6.371480 2.123930 4.591136 4.934104 3.404285 4.089365 2.694416 5.861130 1.102186 8.053932 8.297854 9.529481 4.719796 5.267393 5.920907 3.786095 3.643733 4.241983 4.774154 2.414981 3.099233 1.785915 0.000000 5.855534 5.500989 2.126321 4.083056 4.936169 2.687607 4.602408 3.411315 5.055734 1.102202 7.034440 7.030969 8.179137 4.218654 5.265707 5.923393 3.107746 2.407002 4.764863 5.519388 3.650325 3.778326 1.785457 1.769234 0.000000 2.110191 2.311719 6.315873 4.001256 4.693358 4.937309 6.172824 6.793199 2.528672 7.364216 1.108737 2.179895 2.857574 4.358598 4.700068 4.514251 4.949540 4.935045 6.465874 6.833933 7.851973 6.920897 7.529441 8.331171 7.334374 0.000000 2.012043 3.601195 6.680577 4.291768 4.953510 5.515634 6.293905 7.158292 3.184597 7.888295 1.106694 2.179884 2.896275 4.200320 5.308469 4.487671 5.859379 5.486095 6.288174 6.961453 8.108560 7.532079 8.281350 8.731818 7.830419 1.819673 0.000000 2.433872 3.638689 5.821056 4.114081 5.467412 4.609457 6.559476 6.848398 3.213502 6.619539 2.186965 1.092960 2.129236 3.932227 5.889575 5.558106 5.050035 4.002077 6.525372 7.523837 7.741707 7.278311 7.053798 7.525169 6.185567 2.951890 2.914301 0.000000 4.514464 5.366786 8.259532 6.489009 7.732192 6.964949 8.954293 9.272131 5.328298 8.953672 3.485494 2.122472 1.081258 6.394125 8.003172 7.706421 7.214270 6.324185 8.964969 9.860965 10.205100 9.600386 9.276891 9.903034 8.440434 3.882226 3.909268 2.509109 0.000000 4.162532 4.911225 8.490027 6.367854 7.340872 7.123604 8.720589 9.257152 5.012538 9.377388 2.774875 2.133053 1.080497 6.406112 7.496366 7.133845 7.264279 6.739368 8.818335 9.489646 10.260578 9.500696 9.632806 10.350433 9.060039 2.880206 2.956509 3.110529 1.801234 0.000000 1.7217676 0.3453694 0.3132768 -9.91882 -9.91514 -9.91211 -9.91026 -9.90579 -9.89749 -9.89358 -9.89194 -1.02612 -0.94439 -0.83543 -0.74217 -0.72328 -0.69085 -0.64580 -0.62355 -0.57718 -0.55596 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 0.85930 0.95010 0.88335 0.99466 1.24932 1.19600 0.15919 0.46694 0.37321 1.13244 0.85922 0.97384 0.82553 1.28745 1.03195 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0.27702 0.51409 0.28400 0.51461 0.27195 0.51405 0.29967 0.51569 0.28437 0.51431 0.25938 0.51422 0.25925 0.50355 0.24643 0.51122 0.25124 0.51287 0.24777 0.51855 0.25547 0.51948 0.25983 -0.3987 0.2032 0.6257 0.7693 -67.5084 -74.4049 -87.3635 0.7919 3.0663 1.5167 8.9172 2.0207 -10.9379 0.7919 3.0663 1.5167 36.6348 19.8531 21.3757 7.1431 11.5729 -4.2796 -6.6323 10.5654 5.0688 -5.7437 -3545.7418 -701.8400 -288.6947 -61.1864 -36.4285 -82.3966 -26.9076 21.4064 -18.1401 -713.1967 -737.7583 -172.3854 -13.3161 14.5273 -27.8087 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,7,5,8,11,6,4,9,3,2,1/CRV:1.3,3.3,10.3,12.1/rA:30OO1NCCCCCC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s3;s1;s11;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334583 0.000000 4.778822 4.401815 0.000000 2.405787 2.474256 2.487265 0.000000 3.361788 3.190062 2.934708 1.558121 0.000000 3.612924 2.989693 1.479414 1.550382 2.540888 0.000000 4.661968 4.582014 2.487341 2.537420 1.543733 2.931325 0.000000 5.334897 4.841393 1.482174 2.939777 2.540241 2.454664 1.541162 0.000000 1.401265 1.254929 3.824381 1.517519 2.518745 2.520594 3.877376 4.325682 0.000000 5.966546 5.351981 1.475312 3.813421 4.345785 2.451371 3.815137 2.458767 4.968506 0.000000 1.506375 2.761545 6.159305 3.803086 4.642486 4.869713 6.052417 6.720587 2.467202 7.258934 0.000000 2.483986 3.299272 6.964187 4.498186 4.878029 5.727891 6.364557 7.243256 3.209770 8.172908 1.506565 0.000000 3.525917 4.650257 8.112156 5.626326 5.899210 6.950543 7.319669 8.338290 4.458009 9.373489 2.524788 1.355936 0.000000 2.409221 3.317460 2.738131 1.104029 2.181343 2.176880 2.794450 3.325312 2.145653 4.063733 3.911634 4.727892 5.698337 0.000000 3.807629 2.934843 3.354504 2.183260 1.108381 2.806687 2.186511 2.828022 2.720463 4.588893 4.870310 4.952529 6.054251 3.088409 0.000000 3.217603 3.540407 3.930554 2.198175 1.105813 3.505090 2.193240 3.504600 2.776237 5.379774 4.394771 4.386466 5.229145 2.506948 1.786558 0.000000 4.035664 2.699204 2.168234 2.182330 2.811103 1.119780 3.352693 2.761533 2.718660 2.805173 5.088469 5.808376 7.105554 3.092360 2.616722 3.822052 0.000000 3.654581 3.227936 2.107194 2.188974 3.505394 1.106284 3.930685 3.398463 2.779730 2.622117 4.798082 5.890040 7.106245 2.499863 3.819730 4.354140 1.794406 0.000000 4.723324 5.141323 2.763922 2.818711 2.181645 3.355139 1.106672 2.168035 4.220558 4.088701 6.181716 6.577616 7.419299 2.622890 3.098639 2.504919 4.047566 4.171904 0.000000 5.473043 5.277919 3.439643 3.503907 2.186492 3.924046 1.106680 2.177520 4.692996 4.626015 6.782078 6.886010 7.769413 3.816486 2.503472 2.550601 4.155565 4.969869 1.787953 0.000000 6.300521 5.937942 2.109054 3.930604 3.500593 3.397452 2.183959 1.106123 5.373217 2.636896 7.727651 8.264847 9.314689 4.125824 3.845786 4.348037 3.762378 4.205247 2.473983 2.533186 0.000000 5.723217 4.767512 2.159970 3.383781 2.836826 2.759177 2.185631 1.123550 4.536857 2.786167 6.985142 7.404557 8.562222 4.042654 2.668195 3.850474 2.591791 3.752913 3.093628 2.479743 1.795583 0.000000 6.400916 5.370688 2.177793 4.258042 4.664128 2.797433 4.251170 2.803264 5.242032 1.119878 7.586982 8.426983 9.690254 4.745937 4.640134 5.757630 2.690187 3.047015 4.760705 4.925262 3.062765 2.665230 0.000000 6.812897 6.354674 2.119587 4.597213 4.936156 3.403322 4.080599 2.690999 5.884010 1.104902 8.172478 9.057188 10.210986 4.706196 5.256946 5.920064 3.817485 3.624779 4.209344 4.765925 2.390296 3.133117 1.799577 0.000000 5.930336 5.458049 2.121027 4.071701 4.934026 2.682446 4.600837 3.410485 5.059424 1.104865 7.150473 8.225690 9.420568 4.188224 5.245637 5.917532 3.150609 2.372455 4.742237 5.518647 3.638608 3.799534 1.799060 1.787836 0.000000 2.067504 3.758411 6.719041 4.450473 5.394388 5.507034 6.699852 7.385212 3.294961 7.792586 1.100898 2.174659 2.674898 4.306550 5.771424 5.091342 5.876247 5.294116 6.668155 7.479081 8.332696 7.769106 8.228179 8.664319 7.576527 0.000000 2.121148 2.430767 6.208713 4.035961 5.000959 4.802590 6.422553 6.874693 2.573367 7.148479 1.105627 2.165231 3.276300 4.327988 5.060041 4.960815 4.850581 4.613350 6.674759 7.185772 7.918398 7.019870 7.354139 8.140926 6.972651 1.817266 0.000000 2.864349 2.910772 6.780775 4.383030 4.528887 5.541656 6.058034 6.908622 3.110445 7.977886 2.216472 1.098069 2.134961 4.843736 4.376644 4.094138 5.438246 5.852118 6.441943 6.472149 7.960192 6.918974 8.108867 8.874731 8.142781 3.127934 2.549077 0.000000 4.437040 5.310044 8.817755 6.339351 6.384641 7.691663 7.794191 8.893378 5.219888 10.114533 3.525449 2.143562 1.095541 6.483075 6.440517 5.629906 7.767543 7.951693 7.947912 8.108085 9.863527 9.047694 10.380983 10.934443 10.245401 3.767855 4.191372 2.487966 0.000000 3.803420 5.304012 8.517575 6.066846 6.494510 7.389153 7.843013 8.857361 4.959682 9.761924 2.786632 2.146263 1.097461 5.957647 6.790744 5.820041 7.670665 7.426992 7.806546 8.366409 9.793941 9.189947 10.171104 10.575480 9.716438 2.476432 3.603188 3.120199 1.867075 0.000000 1.9343970 0.3353505 0.3083261 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6328 NPrTT= 31699 LenC2= 5795 LenP2D= 19376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.352905622092 -595.365300100378 -0.012394478286 -595.542622761660 -0.177322661282 -595.457477645853 0.085145115807 -595.623447354964 -0.165969709111 -595.636000477375 -0.012553122410 -595.636340013588 -0.000339536213 -595.636378813820 -0.000038800232 -595.636383158506 -0.000004344686 -595.636577435347 -0.000194276841 -595.636577237472 0.000000197875 -595.636577687447 -0.000000449975 -595.636577745800 -0.000000058353 -595.636577764381 -0.000000018581 -595.636577765927 -0.000000001546 -595.636577766041 -0.000000000114 -595.636577766043 -0.000000000002 -595.636577766 17 5.931210284852e+02 -3.019393980773e+03 1.015423732113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56871033e-01 7.99349683e-02 2.46181195e-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 8 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 1 1 -0.000159339 0.002236408 0.020791448 0.005193652 0.000847583 -0.069381949 -0.003819738 -0.002558154 -0.018249325 0.004445713 -0.005811171 0.001529127 -0.002167529 0.006599813 -0.000982454 -0.005373284 -0.003009103 0.011192687 -0.005856749 0.004469118 0.003653084 0.000568136 -0.004444611 0.013761272 -0.015307987 -0.003066192 0.057881573 0.003433043 0.000817059 0.017210781 0.001009112 0.013037015 0.001507534 -0.012567027 0.002265230 0.001693340 0.021614441 -0.010132820 -0.002586959 -0.000111662 0.001881090 -0.012626154 -0.000147180 -0.001916145 -0.000515736 0.000568255 -0.000486309 0.000645848 -0.002314131 0.001638630 -0.002638264 -0.002250495 0.002282964 -0.000103533 0.000263831 -0.001802836 -0.001754948 -0.000945721 0.000801475 -0.001324486 0.002713433 -0.000336669 -0.001586121 0.001529013 -0.000672074 -0.005981154 -0.000727808 0.002691829 -0.010227798 -0.002433838 0.000485498 0.000191736 0.001956263 -0.001412357 -0.000575762 0.000979568 -0.000578997 0.002113314 0.004856691 -0.001097817 -0.003657995 0.000426940 -0.003891267 0.001348586 0.001262788 -0.010832054 0.002795125 0.003361612 0.011994867 -0.004122818 0.069381949 0.011417810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.649887520295 -595.649904379815 -0.000016859520 -595.649904243908 0.000000135907 -595.649904464595 -0.000000220687 -595.649904480005 -0.000000015410 -595.649904483562 -0.000000003557 -595.649904484201 -0.000000000640 -595.649904484213 -0.000000000011 -595.649904484215 -0.000000000002 -595.649904484 9 5.926809479244e+02 -3.010712503610e+03 1.011388401442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -18.803212 -18.757329 -13.986854 -10.022488 -9.957129 -9.918321 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0.651693 0.719517 0.726200 0.758551 0.766402 0.808801 0.836380 0.853073 0.862434 0.868241 0.876619 0.898729 0.941810 0.944650 0.957664 0.963277 1.000225 1.037036 1.038410 1.056270 1.071167 1.084278 1.109922 1.123993 1.138138 1.155135 1.168722 1.172929 1.188599 1.203587 1.219157 1.231638 1.267236 1.331459 1.452335 1.485335 1.536710 1.711293 1.751586 22.368905 22.414502 22.531418 22.555690 22.578160 22.606810 22.621777 22.674470 22.678323 22.685142 31.542789 41.517790 41.557027 29.115651 29.116968 22.049402 15.956080 15.958544 15.957910 15.958548 15.956846 15.956102 15.957562 15.957009 15.957793 15.957536 2.480887 2.813012 1.703837 1.499022 1.547853 1.467432 1.631203 1.478209 1.565639 1.434646 1.545000 1.334492 1.421389 1.308524 1.150184 1.318160 1.402556 1.167776 1.446962 1.208613 1.507630 1.390198 1.342402 1.269563 1.114658 1.394697 1.311956 1.396765 1.468246 1.697111 1.175883 1.456977 1.437605 2.173628 1.421485 2.330881 1.669439 1.839836 1.958852 2.024472 1.191964 1.328174 1.067162 1.254173 1.289028 1.134394 1.186732 1.212153 1.106151 1.285921 1.632611 1.234960 1.258428 1.572679 1.389528 1.287014 1.210724 1.293097 1.211043 1.210423 1.383483 1.415161 1.262551 1.474305 1.372556 1.368444 1.584511 1.409545 1.538962 1.509099 1.518277 1.804315 1.494259 1.673843 1.558812 1.501319 1.699032 1.519457 2.003357 1.953227 1.559629 1.958309 1.657708 1.601650 2.126633 1.428874 2.723070 2.304274 2.288845 2.212787 2.000976 2.463947 1.908974 2.060047 2.419988 1.955637 2.543521 2.293251 2.081948 2.133076 2.407650 2.566242 2.540379 2.358237 2.738303 2.864754 2.758489 2.647558 2.746395 2.878520 2.838068 2.864841 2.810722 2.909540 3.004361 3.091098 2.780450 2.557364 2.703049 2.591349 2.863824 2.709540 2.793398 2.652553 2.676690 2.777588 2.676198 2.697535 2.814658 2.867222 2.630423 2.702798 2.828982 2.887863 3.141136 3.927570 5.124889 5.273207 57.399200 57.405959 57.401251 57.392454 57.401269 57.406643 57.400730 57.372985 57.393658 57.390475 80.072679 105.848250 105.840867 5.926809479244D+02 PT6975.300S 2017-11-22T00:37:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H H -0.264434 -0.205029 -0.067196 -0.135338 -0.458646 -0.450103 -0.397078 -0.376295 0.155827 -0.630517 -0.347224 -0.043520 -0.570567 0.267110 0.221480 0.228006 0.214694 0.219128 0.211704 0.201908 0.213438 0.186275 0.199940 0.226305 0.226530 0.250022 0.237539 0.239367 0.225979 0.220696 0.00000 -9.91832 -9.91558 -9.91517 -9.91359 -9.90858 -9.90663 -9.89917 -9.89318 -1.00153 -0.92464 -0.84045 -0.73763 -0.72052 -0.68947 -0.64080 -0.62377 -0.58119 -0.55423 -0.52841 -0.49920 -0.48209 -0.45390 -0.43372 -0.42892 -0.41412 -0.41160 -0.39678 -0.39048 -0.38595 -0.36962 -0.36106 -0.35405 -0.33993 -0.33804 -0.32715 -0.31517 -0.31186 -0.30490 -0.28880 -0.28150 -0.27494 -0.25633 -0.24040 -0.22402 -0.16086 -0.04683 -0.04194 0.06745 0.07842 0.09138 0.09188 0.11298 0.11537 0.11755 0.12098 0.12285 0.13383 0.14032 0.14307 0.14892 0.15339 0.16221 0.16627 0.17517 0.18128 0.18262 0.19434 0.19768 0.20479 0.21184 0.21565 0.22480 0.22852 0.24976 0.25498 0.26024 0.26998 0.27965 0.28971 0.29495 0.29932 0.30018 0.32503 0.32578 0.33134 0.34475 0.34949 0.35700 0.36093 0.37184 0.38388 0.38856 0.40001 0.41730 0.43112 0.43661 0.46229 0.47759 0.48582 0.49394 0.51161 0.52134 0.53031 0.54871 0.55361 0.58831 0.61000 0.65169 0.71952 0.72620 0.75855 0.76640 0.80880 0.83638 0.85307 0.86243 0.86824 0.87662 0.89873 0.94181 0.94465 0.95766 0.96328 1.00023 1.03704 1.03841 1.05627 1.07117 1.08428 1.10992 1.12399 1.13814 1.15514 1.16872 1.17293 1.18860 1.20359 1.21916 1.23164 1.26724 1.33146 1.45233 1.48533 1.53671 1.71129 1.75159 22.36890 22.41450 22.53142 22.55569 22.57816 22.60681 22.62178 22.67447 22.67832 22.68514 31.54279 41.51779 41.55703 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 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 -18.80321 -18.75733 -13.98685 -10.02249 -9.95713 -9.91832 -9.91558 -9.91517 -9.91359 -9.90858 -9.90663 -9.89917 -9.89318 -1.00153 -0.92464 -0.84045 -0.73763 -0.72052 -0.68947 -0.64080 -0.62377 -0.58119 -0.55423 -0.52841 -0.49920 -0.48209 -0.45390 -0.43372 -0.42892 -0.41412 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13246 0.85919 0.95625 0.90341 0.97392 1.22098 1.20327 0.16656 0.43690 0.40216 1.13253 0.85915 0.97543 0.85220 1.29910 1.03632 1.04261 0.44520 0.34326 0.26172 1.15939 0.83091 0.83180 0.73647 0.90135 1.04532 1.06674 0.05155 0.19050 0.24085 1.17428 0.81403 0.72535 0.60115 0.84779 0.90357 0.89198 0.01680 0.09176 0.07904 1.17430 0.81422 0.72433 0.63097 0.88321 0.86449 0.90609 0.13433 0.12251 0.19877 1.17434 0.81418 0.72889 0.65809 0.80560 0.94499 0.87824 0.04912 0.25977 0.13113 1.17428 0.81422 0.72412 0.62359 0.85486 0.92203 0.88497 0.06629 0.17857 0.14659 1.17435 0.81422 0.73181 0.62421 0.90666 0.82951 0.88780 0.14780 0.11990 0.13514 1.17468 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0.210585 0.200348 0.213270 0.176055 0.190194 0.223690 0.224505 0.222307 0.238035 0.251313 0.221743 0.218340 0.00000 -3.46690232e-02 -2.52422284e-02 3.57234791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0881 -0.0642 0.9080 0.9145 -66.7295 -78.0827 -83.3972 -1.9494 3.1528 4.9628 9.3403 -2.0129 -7.3274 -1.9494 3.1528 4.9628 30.1425 48.8264 29.0565 12.2557 10.4387 15.4630 -4.6387 9.7473 3.2371 -0.5602 -3708.9776 -460.9747 -517.5463 -209.4403 44.4605 -203.0659 -92.3016 -48.1700 -101.6055 -697.3910 -745.3162 -156.2651 -4.5594 0.9860 -76.8993 0 -595.6499045 3.879E-9 7.343E-6 6.9442692,-1.4965524,-5.4477167,-1.449347,2.3440646,3.6896841 C01 [X(C10H17N1O2)] -0.034669 -0.0252422 0.3572348 @ -0.000002162 0.000014256 -0.000015112 -0.000001021 0.000005128 -0.000018015 0.000002941 -0.000005303 0.000005281 0.000001509 0.000003666 0.000000565 -0.000004319 0.000002882 -0.000006316 -0.000001559 -0.000003413 0.000000415 0.000001323 0.000004790 -0.000002472 0.000002261 0.000001748 -0.000000222 0.000009318 -0.000025522 0.000031423 -0.000002036 -0.000008002 0.000004275 -0.000010502 -0.000002063 0.000006525 -0.000003814 0.000004363 -0.000006589 0.000002567 0.000010978 -0.000003187 0.000001726 0.000004302 0.000006525 -0.000002207 0.000000808 -0.000008489 0.000000273 0.000007053 -0.000004496 -0.000000556 -0.000009455 0.000000706 0.000000426 -0.000008772 0.000007933 0.000001662 0.000008415 0.000000619 -0.000001119 0.000005759 -0.000008354 0.000001091 -0.000000143 0.000000873 -0.000001769 -0.000004404 -0.000004629 0.000000065 -0.000012758 0.000005484 0.000002186 -0.000005792 0.000009694 0.000002719 -0.000008577 0.000012745 0.000001054 0.000005621 0.000004135 0.000001327 -0.000004925 0.000001483 -0.000000269 0.000001005 -0.000008880 -0.000001809 0.000008502 -0.000010640 0.000000693 0.000009853 -0.000001281 166.11249999999995 AuxInfo=1/0/N:13,10,12,7,5,8,11,6,4,9,3,2,1/CRV:1.3,3.3,10.3,12.1/rA:30OO1NCCCCCC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s3;s1;s11;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000216767 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,12,7,5,8,11,6,4,9,3,2,1/CRV:1.3,3.3,10.3,12.1/rA:30OO1NCCCCCC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s3;s1;s11;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21338.inp" -scrdir="/scratch/" chk=000216767-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 000216767 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 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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| 0.000279 0.000069 0.092259 0.031566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.722118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.9932395018 164 380 164 50 50 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,7,5,8,11,6,4,9,3,2,1/CRV:1.3,3.3,10.3,12.1/rA:30OO1NCCCCCC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s3;s1;s11;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334583 0.000000 4.778822 4.401815 0.000000 2.405787 2.474257 2.487265 0.000000 3.361788 3.190062 2.934709 1.558120 0.000000 3.612924 2.989693 1.479414 1.550381 2.540887 0.000000 4.661968 4.582014 2.487341 2.537419 1.543733 2.931325 0.000000 5.334896 4.841393 1.482175 2.939777 2.540241 2.454665 1.541161 0.000000 1.401264 1.254930 3.824381 1.517519 2.518745 2.520594 3.877376 4.325682 0.000000 5.966546 5.351981 1.475311 3.813421 4.345786 2.451371 3.815137 2.458767 4.968506 0.000000 1.506375 2.761546 6.159306 3.803086 4.642486 4.869714 6.052417 6.720587 2.467202 7.258934 0.000000 2.483986 3.299272 6.964187 4.498186 4.878028 5.727891 6.364557 7.243256 3.209769 8.172908 1.506564 0.000000 3.525917 4.650257 8.112156 5.626327 5.899209 6.950543 7.319669 8.338290 4.458009 9.373489 2.524787 1.355936 0.000000 2.409221 3.317461 2.738132 1.104030 2.181343 2.176881 2.794451 3.325313 2.145653 4.063733 3.911634 4.727891 5.698336 0.000000 3.807629 2.934843 3.354504 2.183260 1.108381 2.806687 2.186512 2.828022 2.720463 4.588893 4.870310 4.952528 6.054250 3.088410 0.000000 3.217603 3.540408 3.930554 2.198175 1.105813 3.505090 2.193239 3.504599 2.776238 5.379774 4.394771 4.386467 5.229146 2.506948 1.786557 0.000000 4.035664 2.699204 2.168234 2.182330 2.811103 1.119780 3.352693 2.761533 2.718660 2.805173 5.088469 5.808376 7.105554 3.092360 2.616723 3.822053 0.000000 3.654581 3.227937 2.107193 2.188974 3.505394 1.106283 3.930685 3.398463 2.779730 2.622117 4.798082 5.890040 7.106245 2.499863 3.819730 4.354140 1.794405 0.000000 4.723324 5.141323 2.763923 2.818710 2.181645 3.355139 1.106672 2.168035 4.220558 4.088701 6.181716 6.577616 7.419299 2.622890 3.098640 2.504919 4.047566 4.171903 0.000000 5.473043 5.277919 3.439643 3.503906 2.186493 3.924046 1.106680 2.177520 4.692996 4.626015 6.782078 6.886009 7.769413 3.816486 2.503473 2.550601 4.155565 4.969869 1.787953 0.000000 6.300521 5.937942 2.109054 3.930603 3.500593 3.397452 2.183959 1.106123 5.373217 2.636896 7.727651 8.264846 9.314689 4.125824 3.845787 4.348036 3.762378 4.205246 2.473983 2.533186 0.000000 5.723217 4.767512 2.159970 3.383780 2.836827 2.759177 2.185630 1.123549 4.536857 2.786167 6.985143 7.404557 8.562222 4.042655 2.668196 3.850474 2.591792 3.752913 3.093628 2.479744 1.795583 0.000000 6.400916 5.370688 2.177793 4.258043 4.664128 2.797434 4.251170 2.803265 5.242032 1.119879 7.586983 8.426983 9.690254 4.745938 4.640134 5.757631 2.690187 3.047015 4.760706 4.925263 3.062765 2.665230 0.000000 6.812896 6.354673 2.119586 4.597213 4.936155 3.403322 4.080598 2.690999 5.884010 1.104901 8.172478 9.057187 10.210986 4.706197 5.256946 5.920063 3.817484 3.624778 4.209344 4.765925 2.390295 3.133116 1.799576 0.000000 5.930336 5.458050 2.121027 4.071701 4.934026 2.682446 4.600837 3.410486 5.059424 1.104865 7.150473 8.225690 9.420568 4.188225 5.245637 5.917532 3.150609 2.372455 4.742238 5.518647 3.638609 3.799534 1.799060 1.787836 0.000000 2.067504 3.758412 6.719041 4.450474 5.394388 5.507035 6.699853 7.385213 3.294962 7.792586 1.100899 2.174659 2.674898 4.306550 5.771425 5.091343 5.876247 5.294116 6.668155 7.479081 8.332696 7.769107 8.228180 8.664319 7.576528 0.000000 2.121148 2.430767 6.208714 4.035962 5.000958 4.802589 6.422553 6.874693 2.573367 7.148479 1.105627 2.165231 3.276300 4.327988 5.060041 4.960816 4.850581 4.613350 6.674759 7.185772 7.918398 7.019870 7.354139 8.140925 6.972651 1.817267 0.000000 2.864350 2.910772 6.780776 4.383030 4.528886 5.541656 6.058035 6.908622 3.110445 7.977886 2.216472 1.098069 2.134961 4.843736 4.376644 4.094139 5.438246 5.852119 6.441943 6.472149 7.960192 6.918975 8.108867 8.874731 8.142782 3.127934 2.549078 0.000000 4.437041 5.310045 8.817756 6.339352 6.384641 7.691663 7.794192 8.893378 5.219888 10.114534 3.525449 2.143562 1.095541 6.483075 6.440516 5.629907 7.767543 7.951694 7.947913 8.108085 9.863527 9.047694 10.380984 10.934443 10.245402 3.767855 4.191373 2.487966 0.000000 3.803421 5.304012 8.517576 6.066846 6.494509 7.389153 7.843014 8.857360 4.959682 9.761924 2.786632 2.146264 1.097461 5.957646 6.790744 5.820041 7.670665 7.426992 7.806545 8.366409 9.793941 9.189947 10.171104 10.575479 9.716439 2.476432 3.603188 3.120199 1.867075 0.000000 C10H17NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,7,5,8,11,6,4,9,3,2,1/CRV:1.3,3.3,10.3,12.1/rA:30OO1NCCCCCC3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s1s2s4;s3;s1;s11;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9343969 0.3353505 0.3083261 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= 6328 NPrTT= 31699 LenC2= 5795 LenP2D= 19376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.02D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.372714123180 -595.343196616614 0.029517506566 -595.526438275527 -0.183241658913 -595.462293202164 0.064145073363 -595.622747204112 -0.160454001948 -595.649270979081 -0.026523774969 -595.649597694398 -0.000326715317 -595.649690869270 -0.000093174872 -595.649703731384 -0.000012862114 -595.649705978333 -0.000002246949 -595.649800832147 -0.000094853815 -595.649800914281 -0.000000082133 -595.649800930314 -0.000000016034 -595.649800965444 -0.000000035130 -595.649800976735 -0.000000011291 -595.649800977444 -0.000000000709 -595.649800977475 -0.000000000031 -595.649800977473 0.000000000002 -595.649800977 18 5.926814641829e+02 -3.010713007564e+03 1.011388502902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792003. 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= 13530 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= 6.13D-15 1.08D-09 XBig12= 1.68D+02 5.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 2.81D+01 1.51D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 1.00D-01 4.25D-02. 90 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 2.48D-05 1.09D-03. 44 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 1.49D-09 3.49D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 6.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.654 -8.636 106.655 7.923 -0.157 96.141 222.259 -16.226 167.573 18.847 -10.609 190.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1286.800S 2017-11-22T00:43:04.000+01:00 -18.80322 -18.75734 -13.98683 -10.02249 -9.95713 -9.91831 -9.91557 -9.91518 -9.91358 -9.90857 -9.90663 -9.89916 -9.89317 -1.00154 -0.92465 -0.84044 -0.73762 -0.72052 -0.68948 -0.64080 -0.62377 -0.58119 -0.55423 -0.52841 -0.49919 -0.48208 -0.45389 -0.43371 -0.42890 -0.41412 -0.41160 -0.39678 -0.39048 -0.38595 -0.36962 -0.36106 -0.35405 -0.33993 -0.33805 -0.32715 -0.31517 -0.31186 -0.30490 -0.28880 -0.28150 -0.27494 -0.25633 -0.24041 -0.22402 -0.16085 -0.04682 -0.04195 0.06746 0.07844 0.09137 0.09189 0.11298 0.11537 0.11755 0.12098 0.12286 0.13384 0.14032 0.14308 0.14892 0.15339 0.16220 0.16627 0.17517 0.18128 0.18261 0.19435 0.19768 0.20480 0.21184 0.21566 0.22480 0.22853 0.24976 0.25498 0.26024 0.26997 0.27964 0.28971 0.29497 0.29933 0.30017 0.32501 0.32577 0.33135 0.34473 0.34949 0.35700 0.36094 0.37185 0.38389 0.38860 0.40002 0.41732 0.43111 0.43662 0.46231 0.47761 0.48584 0.49395 0.51160 0.52135 0.53032 0.54872 0.55362 0.58832 0.61006 0.65172 0.71949 0.72618 0.75860 0.76644 0.80883 0.83639 0.85311 0.86244 0.86827 0.87662 0.89871 0.94184 0.94467 0.95767 0.96328 1.00023 1.03705 1.03842 1.05628 1.07116 1.08429 1.10994 1.12400 1.13814 1.15514 1.16875 1.17293 1.18860 1.20360 1.21919 1.23165 1.26725 1.33143 1.45233 1.48533 1.53671 1.71128 1.75157 22.36890 22.41451 22.53142 22.55569 22.57817 22.60682 22.62179 22.67448 22.67832 22.68515 31.54281 41.51778 41.55702 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 O 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 H H -0.255054 -0.247552 -0.054845 -0.145735 -0.453096 -0.444099 -0.389556 -0.371325 0.203912 -0.620307 -0.370176 -0.028121 -0.553463 0.262957 0.217226 0.230196 0.208167 0.220528 0.210563 0.200356 0.213265 0.175984 0.190177 0.223687 0.224504 0.222327 0.238020 0.251366 0.221749 0.218346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.255054 -0.247552 -0.054845 0.117221 -0.005674 -0.015404 0.021363 0.017923 0.203912 0.018061 0.090170 0.223245 -0.113367 0.00000 2.68901895e-02 2.66945255e-01 -2.39532049e-01 1.62654232e+02 -8.63639537e+00 1.06655207e+02 7.92334322e+00 -1.57441295e-01 9.61409578e+01 -27.2895 -8.1091 -0.0001 0.0007 0.0009 1.5197 11.3266 37.3075 57.5664 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 4.0102 36.9663 57.4810 81.8739 106.7181 141.3987 164.7916 212.1442 241.2608 259.1709 261.0909 301.7600 347.8020 357.8316 376.0367 413.5408 431.1407 495.0129 529.3244 646.3836 688.3361 705.9444 767.4810 818.6882 854.6726 864.4095 904.3164 926.3833 938.2513 956.9304 961.2157 971.1904 992.2610 1016.7940 1032.1456 1062.0847 1089.7542 1101.7385 1104.9431 1124.8062 1142.4554 1158.3262 1170.0393 1195.3576 1248.6707 1252.1865 1266.7864 1280.3053 1282.5349 1305.7890 1315.4741 1325.2569 1342.1096 1347.0043 1359.4304 1373.8917 1428.4230 1431.2191 1449.2195 1455.6369 1460.3560 1463.2122 1468.3678 1480.5457 1483.0543 1628.7453 1660.3925 2821.8858 2855.5571 2869.0708 2981.9085 2991.5608 3017.6444 3018.3509 3021.7719 3027.6776 3039.3293 3050.7835 3062.5496 3075.8814 3090.5890 3107.2120 3128.4451 3200.5616 4.4344 3.8350 4.7187 2.4963 2.9573 2.4422 3.4608 1.4667 1.7613 2.8549 3.0118 4.1970 2.4653 2.4515 2.1299 3.1369 2.4387 2.4485 1.9868 2.0749 4.4086 6.0735 2.6988 3.0891 3.4013 1.3956 2.4729 1.6628 2.2815 1.8455 1.3692 1.9808 2.4885 1.2214 1.7702 2.1052 1.8712 2.3168 2.6628 1.7417 1.1815 2.0521 2.3721 1.7673 1.1562 1.8360 1.2607 1.5611 1.2433 1.3547 1.3361 1.3101 1.2960 1.4131 1.4633 1.4415 1.1550 1.1687 1.1402 1.0883 1.0616 1.0705 1.0912 1.0977 1.0580 9.3312 4.5986 1.0707 1.0606 1.0652 1.0599 1.0622 1.0730 1.0607 1.0869 1.0882 1.0923 1.0978 1.1000 1.1009 1.0609 1.1017 1.0970 1.1143 0.0000 0.0031 0.0092 0.0099 0.0198 0.0288 0.0554 0.0389 0.0604 0.1130 0.1210 0.2252 0.1757 0.1849 0.1774 0.3161 0.2671 0.3535 0.3280 0.5108 1.2307 1.7833 0.9366 1.2199 1.4639 0.6144 1.1915 0.8408 1.1833 0.9957 0.7453 1.1008 1.4436 0.7440 1.1111 1.3992 1.3093 1.6569 1.9155 1.2983 0.9086 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