Gaussian 09 GINC-KIMIK2034 CBGUSER 000239563 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,5,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11208.inp" -scrdir="/scratch/" chk=000239563.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 000239563 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 4 4 5 5 6 18 7 19 20 21 8 9 10 11 12 22 13 23 14 24 15 25 16 26 16 27 17 28 17 29 30 31 1.4573 1.44 1.4374 1.448 1.548 1.5067 1.112 1.5119 1.1075 1.1008 1.1024 1.4005 1.4031 1.4002 1.4004 1.3978 1.0922 1.3971 1.0879 1.3976 1.0916 1.3975 1.0913 1.3981 1.0888 1.3994 1.0886 1.399 1.0884 1.3991 1.0884 1.0884 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 4 1 1 1 5 5 6 1 1 1 2 2 7 2 2 2 3 3 20 3 3 8 4 4 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 18 6 18 18 2 7 19 7 19 19 3 20 21 20 21 21 8 9 9 10 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 108.9682 108.2566 104.3533 108.3177 105.4895 113.3043 112.7016 111.9693 105.3432 111.157 106.9793 111.8014 106.7255 114.2932 105.0783 107.8594 104.4288 113.2073 114.4596 111.0148 120.8741 119.0904 120.0345 119.9168 119.7954 120.2685 119.919 119.2716 120.8075 119.7895 120.4287 119.7817 119.7731 119.5495 120.6755 119.7719 119.5692 120.6573 120.1135 119.8244 120.0621 120.1892 119.8653 119.9453 120.0527 119.9018 120.0455 120.0525 119.9144 120.033 119.9535 120.0566 119.9898 120.0802 119.9641 119.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 4 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 18 18 18 1 1 5 5 18 18 1 1 2 2 19 19 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 22 22 6 6 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 6 18 2 7 19 1 7 19 3 20 21 2 20 21 2 20 21 2 20 21 8 9 8 9 8 9 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 17 28 17 28 17 29 17 29 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 31 -13.6688 -134.6578 105.2974 26.3393 -94.9353 139.6553 -28.9227 91.9309 -142.4163 20.1699 -100.8663 140.9736 -3.9108 113.5467 -117.8681 113.6994 -128.843 -0.2578 -117.8562 -0.3987 128.1865 21.2378 -159.1346 -94.0355 85.5922 137.1438 -43.2286 -31.3715 150.2218 -148.7835 32.8098 89.8428 -88.5639 179.5328 -0.9697 -0.0914 179.4061 -179.3606 0.763 0.2703 -179.6061 -178.0921 2.3882 0.307 -179.2127 178.0952 -2.3679 -0.3058 179.2311 -0.1371 179.8574 -179.6267 0.3677 -0.2215 179.9186 179.6557 -0.2042 -0.0612 179.9321 179.453 -0.5536 0.0587 -179.9279 -179.473 0.5404 0.1862 -179.9174 -179.8082 0.0882 -0.0061 -179.9027 179.8536 -0.0429 -0.1849 179.8559 179.8218 -0.1374 0.1861 -179.8546 -179.8273 0.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7615 LenP2D= 25317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00087 0.00206 0.01384 0.01511 0.01576 0.02000 0.02057 0.02096 0.02101 0.02102 0.02103 0.02108 0.02110 0.02111 0.02113 0.02114 0.02115 0.02117 0.02124 0.02130 0.02162 0.04577 0.04802 0.05397 0.06135 0.06227 0.08018 0.09015 0.09813 0.10962 0.11140 0.15613 0.15919 0.15976 0.15988 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16074 0.17013 0.20672 0.21901 0.21997 0.22003 0.22012 0.22532 0.23459 0.23631 0.24401 0.25443 0.27155 0.31488 0.32391 0.32785 0.33003 0.33482 0.33640 0.34301 0.34624 0.34665 0.34825 0.34951 0.34971 0.34981 0.34995 0.35000 0.35041 0.35595 0.36344 0.37101 0.39160 0.41701 0.41750 0.41779 0.42317 0.45286 0.45480 0.45637 0.45740 0.45825 0.46052 0.46195 0.47911 RFO step: Lambda=-3.46271868D-08. 1 2 3 0.00170023 0.00000137 0.00000000 0.00000151 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.83350 2.77913 2.77370 2.79884 2.96667 2.86532 2.09086 2.89172 2.08472 2.09127 2.07719 2.68037 2.67478 2.67518 2.67829 2.66591 2.07028 2.67257 2.07406 2.67148 2.06959 2.66977 2.07048 2.67621 2.07092 2.67006 2.07075 2.67231 2.07093 2.67380 2.07098 2.07084 2.07098 1.86690 1.80695 1.81033 1.90672 1.89333 2.00771 1.92014 1.91998 1.83557 1.96182 1.87036 1.96176 1.86072 1.96505 1.82761 1.92070 1.86701 1.93299 1.97929 1.93186 2.10378 2.09844 2.08065 2.10330 2.09115 2.08801 2.09979 2.07911 2.10419 2.10416 2.08841 2.09060 2.09704 2.07539 2.11074 2.09683 2.08070 2.10557 2.09861 2.09195 2.09262 2.09393 2.09346 2.09577 2.09719 2.09128 2.09471 2.09713 2.09165 2.09441 2.08920 2.09710 2.09687 2.09016 2.09697 2.09605 -0.16253 -2.31166 1.87853 0.54303 -1.59685 2.51853 -0.71200 1.42792 -2.69427 0.59585 -1.48222 2.70131 -0.26707 1.80270 -2.29628 1.81417 -2.39925 -0.21504 -2.28927 -0.21950 1.96470 0.90715 -2.26156 -1.11970 1.99478 2.98366 -0.18505 -0.45107 2.73145 -2.51806 0.66446 1.66334 -1.43732 3.10944 -0.04702 -0.00530 3.12142 -3.10726 0.04068 0.00757 -3.12767 -3.10491 0.04359 -0.00417 -3.13885 3.10560 -0.05037 0.00457 3.13179 -0.00037 3.13732 -3.12688 0.01081 -0.00415 -3.13864 3.13109 -0.00340 0.00275 -3.13865 3.13729 -0.00410 -0.00354 3.13670 -3.13056 0.00969 0.00385 3.13877 -3.13384 0.00108 -0.00160 -3.13653 3.13288 -0.00204 -0.00170 3.14072 3.13970 -0.00107 0.00209 -3.14032 -3.13815 0.00263 0.00007 -0.00007 0.00005 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00007 0.00013 -0.00006 -0.00010 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00017 -0.00002 -0.00012 -0.00001 0.00015 0.00010 -0.00010 -0.00003 0.00010 0.00008 -0.00007 -0.00006 -0.00002 -0.00005 0.00000 0.00006 0.00005 0.00000 -0.00007 -0.00004 0.00003 0.00001 0.00006 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00031 0.00022 0.00041 0.00001 0.00005 -0.00004 -0.00036 -0.00030 -0.00041 0.00053 0.00050 0.00054 -0.00055 -0.00055 -0.00059 -0.00063 -0.00064 -0.00068 -0.00057 -0.00057 -0.00062 0.00138 0.00162 0.00140 0.00165 0.00124 0.00148 0.00086 0.00084 0.00088 0.00086 0.00102 0.00100 0.00030 0.00035 0.00006 0.00011 -0.00032 -0.00039 -0.00008 -0.00015 -0.00008 -0.00015 -0.00006 -0.00013 0.00007 0.00000 0.00005 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00009 0.00007 0.00003 0.00000 0.00011 0.00007 -0.00002 -0.00003 0.00006 0.00005 -0.00008 -0.00007 -0.00007 -0.00006 0.00006 0.00006 0.00008 0.00008 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00018 -0.00016 0.00012 0.00002 -0.00011 -0.00001 0.00000 -0.00007 0.00003 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00009 -0.00009 0.00007 0.00005 0.00004 0.00002 -0.00006 0.00004 -0.00002 -0.00009 0.00011 0.00002 0.00007 0.00005 0.00002 -0.00010 0.00001 -0.00004 0.00008 -0.00009 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00012 -0.00007 -0.00008 0.00009 0.00023 0.00018 -0.00003 -0.00008 -0.00003 0.00000 0.00004 0.00005 0.00006 0.00011 -0.00002 -0.00009 -0.00004 -0.00016 0.00000 0.00006 -0.00007 0.00034 0.00017 0.00049 0.00031 0.00038 0.00020 0.00044 0.00030 0.00055 0.00042 0.00046 0.00033 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0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00020 0.00014 0.00033 0.00010 0.00028 0.00014 -0.00039 -0.00038 -0.00044 0.00053 0.00054 0.00060 -0.00049 -0.00044 -0.00061 -0.00073 -0.00067 -0.00085 -0.00057 -0.00051 -0.00069 0.00172 0.00179 0.00189 0.00196 0.00161 0.00168 0.00130 0.00115 0.00143 0.00128 0.00148 0.00133 0.00010 0.00018 0.00003 0.00011 -0.00018 -0.00010 -0.00011 -0.00003 -0.00018 -0.00033 -0.00003 -0.00018 0.00011 0.00025 -0.00004 0.00010 0.00002 0.00006 -0.00005 -0.00002 0.00013 0.00002 0.00005 -0.00005 0.00001 -0.00001 0.00017 0.00015 0.00014 0.00007 -0.00001 -0.00008 0.00000 -0.00003 -0.00004 -0.00007 -0.00007 -0.00004 0.00003 0.00006 0.00008 0.00002 0.00010 0.00004 -0.00015 -0.00009 -0.00009 -0.00002 2.83380 2.77890 2.77395 2.79880 2.96646 2.86535 2.09085 2.89168 2.08473 2.09129 2.07718 2.68038 2.67478 2.67519 2.67829 2.66592 2.07030 2.67258 2.07406 2.67149 2.06961 2.66976 2.07049 2.67622 2.07093 2.67007 2.07076 2.67231 2.07093 2.67382 2.07098 2.07084 2.07098 1.86690 1.80676 1.81022 1.90650 1.89339 2.00790 1.92029 1.91991 1.83548 1.96196 1.87042 1.96160 1.86076 1.96506 1.82764 1.92075 1.86709 1.93294 1.97931 1.93175 2.10382 2.09838 2.08067 2.10331 2.09115 2.08801 2.09978 2.07910 2.10421 2.10416 2.08843 2.09058 2.09704 2.07541 2.11071 2.09683 2.08073 2.10553 2.09862 2.09194 2.09262 2.09392 2.09347 2.09577 2.09718 2.09128 2.09473 2.09714 2.09164 2.09441 2.08920 2.09709 2.09687 2.09016 2.09697 2.09605 -0.16233 -2.31152 1.87886 0.54313 -1.59657 2.51867 -0.71239 1.42754 -2.69471 0.59638 -1.48168 2.70190 -0.26756 1.80227 -2.29689 1.81344 -2.39992 -0.21589 -2.28983 -0.22001 1.96402 0.90887 -2.25977 -1.11781 1.99674 2.98527 -0.18337 -0.44977 2.73260 -2.51663 0.66574 1.66483 -1.43599 3.10954 -0.04684 -0.00527 3.12153 -3.10744 0.04058 0.00747 -3.12770 -3.10509 0.04326 -0.00420 -3.13904 3.10570 -0.05012 0.00452 3.13189 -0.00035 3.13738 -3.12694 0.01079 -0.00402 -3.13862 3.13114 -0.00346 0.00276 -3.13865 3.13746 -0.00395 -0.00341 3.13677 -3.13057 0.00961 0.00385 3.13874 -3.13388 0.00101 -0.00167 -3.13657 3.13292 -0.00198 -0.00161 3.14074 3.13980 -0.00104 0.00194 -3.14041 -3.13823 0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.006908 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.930977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 4 4 5 5 6 18 7 19 20 21 8 9 10 11 12 22 13 23 14 24 15 25 16 26 16 27 17 28 17 29 30 31 1.4994 1.4707 1.4678 1.4811 1.5699 1.5163 1.1064 1.5302 1.1032 1.1067 1.0992 1.4184 1.4154 1.4156 1.4173 1.4107 1.0955 1.4143 1.0975 1.4137 1.0952 1.4128 1.0957 1.4162 1.0959 1.4129 1.0958 1.4141 1.0959 1.4149 1.0959 1.0958 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 4 1 1 1 5 5 6 1 1 1 2 2 7 2 2 2 3 3 20 3 3 8 4 4 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 18 6 18 18 2 7 19 7 19 19 3 20 21 20 21 21 8 9 9 10 11 11 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 106.9655 103.5304 103.7242 109.2469 108.4798 115.0331 110.0162 110.007 105.1703 112.4042 107.1637 112.4007 106.6112 112.5892 104.7145 110.0479 106.9718 110.7519 113.4052 110.6873 120.5379 120.2316 119.2126 120.5102 119.8143 119.6342 120.3093 119.124 120.5611 120.5595 119.6573 119.7823 120.1513 118.9109 120.9366 120.1396 119.2151 120.6401 120.2417 119.8597 119.8983 119.9734 119.9466 120.0788 120.16 119.8218 120.0183 120.1568 119.8425 120.0007 119.7022 120.1549 120.1418 119.7576 120.1475 120.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 4 4 4 3 3 3 5 5 5 4 4 4 1 1 1 6 6 6 18 18 18 1 1 5 5 18 18 1 1 2 2 19 19 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 22 22 6 6 23 23 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 5 6 18 2 7 19 1 7 19 3 20 21 2 20 21 2 20 21 2 20 21 8 9 8 9 8 9 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 17 28 17 28 17 29 17 29 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 -9.3121 -132.4486 107.632 31.1132 -91.4926 144.301 -40.7945 81.8135 -154.3703 34.1397 -84.9251 154.7736 -15.3018 103.2873 -131.5672 103.9443 -137.4666 -12.3211 -131.1653 -12.5763 112.5692 51.9759 -129.5779 -64.1538 114.2924 170.951 -10.6028 -25.8443 156.5005 -144.2741 38.0707 95.3025 -82.3526 178.158 -2.6938 -0.3039 178.8442 -178.0329 2.3307 0.4338 -179.2025 -177.8982 2.4975 -0.2389 -179.8431 177.9375 -2.886 0.2616 179.4382 -0.0214 179.7552 -179.1572 0.6194 -0.2377 -179.8309 179.3982 -0.195 0.1575 -179.8312 179.7536 -0.2351 -0.203 179.7196 -179.3677 0.5549 0.2206 179.8385 -179.5558 0.0621 -0.0918 -179.7097 179.5009 -0.117 -0.0971 179.9499 179.8916 -0.0614 0.12 -179.927 -179.8026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,5,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288039 0.000000 1.457309 2.378956 0.000000 1.440045 1.437365 2.358335 0.000000 2.374589 1.448023 1.548034 2.338128 0.000000 2.402917 3.432106 1.506686 3.520448 2.551858 0.000000 2.435387 2.442531 3.204751 1.511881 3.163272 4.603872 0.000000 2.731157 3.864436 2.529242 3.798829 3.429247 1.400487 5.105737 0.000000 3.686907 4.515048 2.508870 4.777893 3.332254 1.403100 5.708936 2.428400 0.000000 2.818887 3.681618 3.686038 2.521536 4.123068 5.007553 1.400244 5.518785 6.041902 0.000000 3.681442 2.836891 4.179517 2.520145 3.656149 5.624176 1.400422 6.208432 6.631274 2.428723 0.000000 4.114319 5.161912 3.809896 5.182321 4.642966 2.422421 6.502673 1.397826 2.799973 6.871579 7.598507 0.000000 4.799916 5.662062 3.795163 5.934402 4.569642 2.422433 6.984161 2.798160 1.397056 7.297119 7.945522 2.422145 0.000000 4.193230 4.818257 4.911178 3.805163 5.231259 6.278878 2.420237 6.880994 7.200866 1.397607 2.800147 8.224683 8.493372 0.000000 4.814425 4.209344 5.290825 3.804144 4.872322 6.779854 2.420264 7.444394 7.701048 2.800145 1.397479 8.839827 9.055405 2.424193 0.000000 4.972476 5.933748 4.304374 6.103646 5.111090 2.797831 7.324666 2.422769 2.424071 7.657102 8.369049 1.398150 1.399358 8.947771 9.562895 0.000000 5.019597 5.029927 5.596934 4.305013 5.544619 7.062036 2.793527 7.734775 7.953651 2.422553 2.422560 9.116183 9.301646 1.398974 1.399113 9.822096 0.000000 2.055708 3.144597 1.112025 2.951613 2.227496 2.181817 3.310531 3.361948 2.740368 3.468139 4.263556 4.534584 4.095626 4.509805 5.145473 4.828398 5.250413 0.000000 2.057113 2.051528 3.201765 1.107483 3.195369 4.074032 2.211336 3.973343 5.429486 3.097100 3.086742 5.273588 6.438299 4.347949 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85936 0.94126 0.91671 1.19046 1.16951 1.07565 0.36562 0.37001 0.26485 1.13234 0.85937 0.94530 0.89028 1.25762 1.12059 1.05888 0.41317 0.34503 0.22061 1.17441 0.81392 0.74469 0.61781 0.90185 0.90622 0.76423 0.08379 0.10985 0.08356 1.17452 0.81383 0.76359 0.56422 0.86761 0.69491 0.94371 0.06357 0.10504 0.16784 1.17441 0.81412 0.75162 0.61013 0.92260 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0.23132 0.51402 0.24235 0.51567 0.23494 0.51838 0.26177 0.51359 0.24274 0.51266 0.22133 0.52027 0.24202 0.51410 0.21669 0.51446 0.21784 0.51929 0.25014 0.51966 0.25115 0.51940 0.24854 0.51945 0.24859 0.51943 0.24868 0.51936 0.24822 0.1931 -0.2295 -1.5043 1.5340 -86.8535 -101.2227 -94.1490 0.4456 -0.6055 -0.8717 7.2215 -7.1476 -0.0740 0.4456 -0.6055 -0.8717 13.4237 -11.2627 -20.9315 30.1244 -16.5583 -17.1709 -22.3891 -3.8701 -9.8280 -4.5943 -5243.5390 -688.9189 -529.2320 -204.6194 -362.3169 -335.7627 -51.6800 -291.2640 -16.4343 -1070.1499 -1074.6766 -215.3268 -10.2040 -95.9338 -85.8323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,5,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333870 0.000000 1.499423 2.416479 0.000000 1.470653 1.467778 2.387045 0.000000 2.414493 1.481085 1.569896 2.316291 0.000000 2.458901 3.403545 1.516260 3.555700 2.603475 0.000000 2.493972 2.491554 3.220421 1.530234 3.040169 4.643961 0.000000 2.970759 3.555211 2.548804 3.844681 3.227663 1.418391 5.214818 0.000000 3.622332 4.700521 2.542372 4.826763 3.649764 1.415431 5.723354 2.444368 0.000000 2.871310 3.728637 3.654140 2.558371 3.951444 5.043775 1.415645 5.810651 5.902833 0.000000 3.773825 2.921308 4.260388 2.550869 3.588555 5.697108 1.417291 6.209187 6.786837 2.448861 0.000000 4.313036 4.907618 3.844825 5.239302 4.525923 2.453913 6.619620 1.410741 2.821212 7.161596 7.616251 0.000000 4.790374 5.795438 3.845278 6.001938 4.839720 2.457464 7.031831 2.826822 1.414261 7.241354 8.098326 2.446411 0.000000 4.270293 4.885596 4.902947 3.857262 5.054787 6.332013 2.452138 7.181095 7.078715 1.413685 2.826534 8.531648 8.450193 0.000000 4.921555 4.300886 5.368897 3.851654 4.775841 6.862596 2.452636 7.506150 7.829736 2.826660 1.412779 8.915577 9.193808 2.447025 0.000000 5.071376 5.883117 4.355689 6.175319 5.199186 2.839820 7.417775 2.451171 2.448096 7.791709 8.462011 1.416190 1.412936 9.099831 9.678683 0.000000 5.124026 5.118825 5.640173 4.364907 5.402411 7.139126 2.835225 7.931473 7.961533 2.450929 2.450787 9.324555 9.354429 1.414128 1.414915 9.967496 0.000000 2.127013 3.240083 1.106434 3.028057 2.208587 2.161296 3.391964 3.452939 2.622198 3.466875 4.432488 4.612876 4.033286 4.539634 5.312501 4.847631 5.361186 0.000000 2.082641 2.072966 3.257716 1.103186 3.235980 4.158222 2.203526 4.112554 5.499487 3.146092 3.047081 5.420638 6.540466 4.397281 4.326510 6.510081 4.876047 3.999272 0.000000 3.042612 2.131207 2.218199 2.776999 1.106654 3.439818 2.920774 4.267403 4.250832 3.733601 3.213091 5.537223 5.527849 4.592227 4.179556 6.073359 4.783946 2.351730 3.809045 0.000000 3.266414 2.086214 2.245831 3.233985 1.099200 2.685084 4.089125 3.071867 3.616736 5.049814 4.495945 4.176395 4.594963 6.138536 5.691083 4.828538 6.416394 2.931339 3.994535 1.814491 0.000000 2.751070 2.966599 2.744792 3.282718 3.108775 2.173622 4.771333 1.095545 3.433451 5.538540 5.682481 2.182219 3.922256 6.928129 7.042833 3.447148 7.583606 3.803652 3.333393 4.207588 3.039131 0.000000 3.908866 5.065322 2.745533 5.098029 3.856906 2.178399 5.723816 3.439489 1.097544 5.721196 6.763593 3.918718 2.178698 6.750683 7.652733 3.441095 7.650518 2.362067 5.905751 4.185916 3.967507 4.339346 0.000000 2.502116 4.035632 3.396892 2.746093 4.121471 4.603588 2.168535 5.396825 5.360289 1.095182 3.435046 6.666151 6.641585 2.188561 3.921737 7.211847 3.448985 3.154123 3.268684 4.093195 5.191743 5.239729 5.185682 0.000000 4.110219 2.609967 4.475879 2.738781 3.485663 5.798275 2.173714 6.134566 6.969661 3.437318 1.095652 7.507464 8.207947 3.922098 2.184987 8.444444 3.447440 4.840870 3.105548 3.216688 4.195786 5.509621 7.063800 4.331575 0.000000 4.999775 5.398773 4.722095 5.773480 5.250213 3.445397 7.237520 2.174993 3.917080 7.869470 8.180534 1.095883 3.439452 9.265353 9.529918 2.180312 10.017757 5.581729 5.771530 6.312937 4.842255 2.513425 5.014568 7.401612 7.979347 0.000000 5.717244 6.782176 4.720024 6.966095 5.723470 3.448042 7.894847 3.922599 2.179023 7.994555 8.962314 3.441108 1.095796 9.128005 9.985077 2.179250 10.063382 4.714008 7.554528 6.295506 5.472673 5.017995 2.506435 7.358774 9.120051 4.347049 0.000000 4.905327 5.839418 5.531486 4.733862 5.894488 6.879168 3.443481 7.802479 7.479288 2.177238 3.922420 9.098205 8.827132 1.095889 3.441022 9.560444 2.179750 5.025685 5.245811 5.435705 6.980808 7.639241 7.054682 2.521725 5.017969 9.871156 9.419855 0.000000 5.890769 4.955553 6.252997 4.726150 5.465435 7.730530 3.444380 8.328518 8.708014 3.922571 2.176668 9.730490 10.061142 3.440800 1.095915 10.522153 2.180292 6.227558 5.140912 4.807387 6.270936 7.823733 8.535022 5.017629 2.516548 10.309273 10.855110 4.347674 0.000000 6.133100 6.914496 5.451511 7.230309 6.258281 3.935660 8.499463 3.443862 3.442181 8.867054 9.540633 2.183037 2.179965 10.178067 10.768655 1.095843 11.060282 5.922817 7.507588 7.132739 5.818313 4.353438 4.347116 8.258505 9.495585 2.512933 2.512407 10.616628 11.605753 0.000000 6.189400 6.183672 6.663784 5.460768 6.418780 8.163239 3.931142 9.001129 8.918055 3.444317 3.443696 10.388700 10.320983 2.181161 2.181306 10.990538 1.095917 6.301727 5.949652 5.721910 7.411181 8.674630 8.532110 4.357221 4.354219 11.099848 10.983189 2.512775 2.512415 12.082951 0.000000 1.5166444 0.2151023 0.2035675 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7593 LenP2D= 25198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.221715899564 -729.303438539844 -0.081722640280 -729.438687733516 -0.135249193673 -729.443615578485 -0.004927844969 -729.450093972110 -0.006478393625 -729.450469219417 -0.000375247307 -729.450489870787 -0.000020651370 -729.450492725616 -0.000002854830 -729.450504337998 -0.000011612382 -729.450504548367 -0.000000210368 -729.450504550588 -0.000000002221 -729.450504690126 -0.000000139538 -729.450504691479 -0.000000001352 -729.450504691619 -0.000000000140 -729.450504691641 -0.000000000023 -729.450504691638 0.000000000003 -729.450504692 16 7.265637553371e+02 -3.939109120260e+03 1.363335540839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59864430e-02 -9.02977313e-02 -5.91854531e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004454821 -0.014186857 0.016061950 0.000505334 0.023344636 0.015348705 0.001770377 -0.009932326 -0.005253802 0.003530942 0.000041944 0.006260064 0.001471905 0.010799416 -0.009018301 0.007867000 -0.002872775 -0.005252965 -0.005625031 0.002025496 0.004087613 0.004283833 0.002865975 0.009152808 0.001404772 -0.000162581 -0.003280599 -0.004839070 -0.008352097 0.002869836 -0.001582008 0.009689634 0.000371590 -0.003982858 0.000703396 0.007942674 -0.005922093 -0.001018106 -0.008878534 0.003043929 -0.008944086 -0.000198323 0.006049082 0.006835725 -0.002506594 -0.010810213 -0.002064183 -0.000009616 0.010598871 -0.002190146 -0.002441013 -0.005595078 0.005685360 -0.004877169 0.004013616 -0.000733757 -0.000876679 -0.001481491 -0.002815569 -0.007046128 -0.001359864 -0.004126192 -0.005636513 0.000984704 -0.000839185 0.000184903 0.003628181 -0.000325235 -0.005235247 -0.001874708 -0.001072883 0.000572553 -0.001455732 0.002102802 0.000256352 -0.002349290 -0.000168714 0.004138469 -0.002676433 -0.000974583 -0.004150394 0.001762195 -0.004759176 -0.000124963 0.003277193 0.003676998 -0.001363170 -0.005040621 -0.001193996 0.000085570 0.004857375 -0.001038934 -0.001183078 0.023344636 0.005821587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.459156197305 -729.460153476828 -0.000997279523 -729.460149850500 0.000003626328 -729.460157312583 -0.000007462084 -729.460209940486 -0.000052627903 -729.460210091568 -0.000000151081 -729.460210256900 -0.000000165332 -729.460210317276 -0.000000060377 -729.460210335264 -0.000000017988 -729.460210335487 -0.000000000223 -729.460210335488 0.000000000000 -729.460210335510 -0.000000000023 -729.460210336 12 7.257534302132e+02 -3.914921631832e+03 1.351758030751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779535 -18.773505 -10.000995 -9.964203 -9.953402 -9.916449 -9.915589 -9.910475 -9.910142 -9.909830 -9.908830 -9.908435 -9.908406 -9.907845 -9.907325 -9.906965 -9.903795 -0.990853 -0.902343 -0.782625 -0.777698 -0.723342 -0.688397 -0.676824 -0.675269 -0.659112 -0.589284 -0.581109 -0.548583 -0.546294 -0.529644 -0.521866 -0.476874 -0.468244 -0.444728 -0.436126 -0.425256 -0.419943 -0.403236 -0.396784 -0.387404 -0.378491 -0.374938 -0.374237 -0.370130 -0.362631 -0.330098 -0.322915 -0.319520 -0.308712 -0.306284 -0.302717 -0.295100 -0.282279 -0.232795 -0.230288 -0.227981 -0.227596 -0.222222 -0.213895 -0.047319 -0.044068 -0.041140 -0.038568 0.039782 0.059242 0.079974 0.092923 0.096885 0.099422 0.103222 0.116118 0.129056 0.129627 0.136082 0.138102 0.139718 0.141375 0.152130 0.155573 0.159951 0.167767 0.175174 0.184763 0.192959 0.208805 0.211985 0.215103 0.218822 0.238186 0.242725 0.255092 0.266645 0.273446 0.274754 0.282079 0.289347 0.291530 0.296932 0.314802 0.319538 0.331665 0.336910 0.339703 0.342495 0.351385 0.356447 0.359425 0.362969 0.363866 0.367916 0.380668 0.386001 0.395148 0.399649 0.402974 0.407163 0.415614 0.421380 0.426119 0.435309 0.439207 0.442017 0.448291 0.461423 0.484393 0.489742 0.497962 0.507590 0.513220 0.521106 0.547880 0.576284 0.601953 0.612061 0.614163 0.624453 0.631157 0.646672 0.658588 0.673476 0.693432 0.714601 0.719480 0.729852 0.754045 0.787464 0.858086 0.867510 0.900989 0.909104 0.915040 0.919301 0.938948 0.958051 0.960641 0.978667 0.993881 1.010519 1.017196 1.032607 1.041016 1.055250 1.069237 1.101860 1.120116 1.129471 1.166948 1.170876 1.183891 1.207233 1.247025 1.263460 1.317275 1.341590 1.343977 1.399257 1.485684 1.489717 1.729556 1.830103 22.282991 22.325000 22.505542 22.520717 22.552648 22.555449 22.558255 22.584699 22.623602 22.650019 22.667508 22.677556 22.688280 22.774413 22.777837 41.522961 41.557940 29.117137 29.116945 15.959076 15.958319 15.957840 15.954297 15.954582 15.956177 15.955823 15.956179 15.954904 15.954944 15.955854 15.956299 15.954887 15.955886 15.954490 2.259576 2.765426 1.494031 1.510205 1.568392 1.663230 1.613210 1.609858 1.659110 1.738996 1.632219 1.442602 1.475849 1.536660 1.561724 1.040439 1.125219 1.327569 1.226925 1.526172 1.451862 1.351747 1.385188 1.430941 1.400647 1.212338 1.276288 1.432807 1.375649 1.231494 1.025107 1.355143 1.505057 1.472954 1.453378 1.614028 2.245108 1.719660 1.247716 1.192563 1.212144 2.100636 1.833209 1.477436 1.451960 1.389258 1.389066 2.003333 2.184301 1.549933 1.243963 1.569617 1.349742 1.393533 1.324008 1.183759 1.137119 1.675420 1.369966 1.507843 1.261463 1.403942 1.310098 1.420543 1.374381 1.745414 1.922122 1.372988 1.471444 0.961681 1.638235 1.229384 1.157608 1.312982 1.173365 1.407355 1.547760 1.381524 1.409261 1.595404 1.452752 1.459849 1.610683 1.957696 1.734640 1.515442 1.812124 1.408395 1.594659 1.867062 1.934145 1.903857 1.717815 1.793621 1.514694 1.742806 1.574931 1.694684 1.675003 1.774742 1.810886 1.785326 1.887274 1.992436 2.062182 2.017215 1.935288 1.927754 1.973875 1.833679 2.037526 1.817974 1.677708 1.934268 1.704593 2.112777 2.310648 2.131420 2.545988 2.844072 2.840065 2.242539 1.948379 2.047148 2.239531 2.814939 2.508092 2.582705 2.548977 2.516444 2.758352 2.750604 2.944129 2.921128 2.952727 2.830867 2.903018 2.920664 2.920027 2.833234 2.952205 3.006950 3.034382 2.989020 3.036900 3.040495 2.927475 2.870579 2.683217 2.605368 2.630154 2.603031 2.830302 2.855016 2.794067 2.719147 2.880950 2.814920 2.902307 2.964797 2.907209 2.952580 5.167159 5.087346 57.409459 57.408079 57.405674 57.412131 57.404028 57.405803 57.401198 57.397195 57.399727 57.390641 57.388628 57.396585 57.396428 57.381638 57.381533 105.843922 105.846249 7.257534302132D+02 PT3336.300S Sun Feb 4 17:09:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.285766 -0.243189 -0.200350 -0.158833 -0.351685 0.416224 0.371667 -0.356362 -0.424045 -0.382685 -0.391019 -0.229138 -0.226948 -0.221492 -0.218865 -0.242410 -0.240358 0.243626 0.249394 0.219850 0.243670 0.266010 0.237711 0.269213 0.267695 0.230573 0.229190 0.232057 0.231958 0.231884 0.232420 0.00000 -9.91645 -9.91559 -9.91048 -9.91014 -9.90983 -9.90883 -9.90844 -9.90841 -9.90785 -9.90733 -9.90696 -9.90380 -0.99085 -0.90234 -0.78263 -0.77770 -0.72334 -0.68840 -0.67682 -0.67527 -0.65911 -0.58928 -0.58111 -0.54858 -0.54629 -0.52964 -0.52187 -0.47687 -0.46824 -0.44473 -0.43613 -0.42526 -0.41994 -0.40324 -0.39678 -0.38740 -0.37849 -0.37494 -0.37424 -0.37013 -0.36263 -0.33010 -0.32292 -0.31952 -0.30871 -0.30628 -0.30272 -0.29510 -0.28228 -0.23280 -0.23029 -0.22798 -0.22760 -0.22222 -0.21389 -0.04732 -0.04407 -0.04114 -0.03857 0.03978 0.05924 0.07997 0.09292 0.09689 0.09942 0.10322 0.11612 0.12906 0.12963 0.13608 0.13810 0.13972 0.14137 0.15213 0.15557 0.15995 0.16777 0.17517 0.18476 0.19296 0.20881 0.21199 0.21510 0.21882 0.23819 0.24272 0.25509 0.26665 0.27345 0.27475 0.28208 0.28935 0.29153 0.29693 0.31480 0.31954 0.33167 0.33691 0.33970 0.34250 0.35139 0.35645 0.35943 0.36297 0.36387 0.36792 0.38067 0.38600 0.39515 0.39965 0.40297 0.40716 0.41561 0.42138 0.42612 0.43531 0.43921 0.44202 0.44829 0.46142 0.48439 0.48974 0.49796 0.50759 0.51322 0.52111 0.54788 0.57628 0.60195 0.61206 0.61416 0.62445 0.63116 0.64667 0.65859 0.67348 0.69343 0.71460 0.71948 0.72985 0.75404 0.78746 0.85809 0.86751 0.90099 0.90910 0.91504 0.91930 0.93895 0.95805 0.96064 0.97867 0.99388 1.01052 1.01720 1.03261 1.04102 1.05525 1.06924 1.10186 1.12012 1.12947 1.16695 1.17088 1.18389 1.20723 1.24703 1.26346 1.31727 1.34159 1.34398 1.39926 1.48568 1.48972 1.72956 1.83010 22.28299 22.32500 22.50554 22.52072 22.55265 22.55545 22.55826 22.58470 22.62360 22.65002 22.66751 22.67756 22.68828 22.77441 22.77784 41.52296 41.55794 1 2 3 4 5 6 7 8 9 10 11 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13246 0.85924 0.95025 0.92767 1.17846 1.14631 1.06675 0.36918 0.36915 0.27184 1.13246 0.85926 0.95313 0.91047 1.25700 1.10722 1.02974 0.42333 0.33575 0.23075 1.17446 0.81390 0.74221 0.63184 0.88603 0.87986 0.78076 0.08657 0.11613 0.12636 1.17458 0.81383 0.76096 0.58555 0.84680 0.67803 0.95654 0.05577 0.09932 0.18400 1.17444 0.81411 0.74787 0.63003 0.94613 0.88275 0.75355 0.20480 0.13077 0.08617 1.17439 0.81396 0.75802 0.38754 0.88991 0.80860 0.89129 -0.16283 0.10347 -0.16478 1.17439 0.81396 0.75748 0.39863 0.88343 0.92278 0.78466 -0.09013 -0.18090 0.18448 1.17439 0.81400 0.75358 0.55947 0.91984 0.79459 0.89700 0.03015 0.22516 0.17654 1.17439 0.81405 0.75182 0.55660 0.92280 0.79860 0.88986 0.12595 0.22892 0.19614 1.17440 0.81405 0.75266 0.55779 0.91551 0.93019 0.76443 0.07744 0.16858 0.21854 1.17439 0.81406 0.75182 0.55687 0.90344 0.93763 0.76936 0.04552 0.19028 0.22846 1.17442 0.81413 0.75551 0.52535 0.91996 0.79251 0.89133 0.02739 0.19566 0.13368 1.17442 0.81415 0.75568 0.51955 0.91352 0.79893 0.89139 0.01046 0.21970 0.12100 1.17442 0.81415 0.75571 0.52049 0.90205 0.93160 0.76910 0.00663 0.10829 0.23439 1.17442 0.81415 0.75581 0.52016 0.90817 0.92653 0.76797 0.05891 0.06909 0.22243 1.17443 0.81417 0.75613 0.53105 0.93517 0.79103 0.87399 0.14575 0.18311 0.03435 1.17443 0.81417 0.75636 0.53285 0.92340 0.90813 0.76840 0.14937 -0.02414 0.23386 0.51745 0.25898 0.51595 0.22858 0.51459 0.25958 0.51378 0.23976 0.51321 0.22933 0.51609 0.25365 0.51185 0.22214 0.51279 0.22760 0.51590 0.25819 0.51611 0.25730 0.51583 0.25616 0.51586 0.25615 0.51586 0.25532 0.51580 0.25486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.271301 -0.239107 -0.238132 -0.155358 -0.370614 0.500412 0.351229 -0.344724 -0.459120 -0.373583 -0.371832 -0.229944 -0.218791 -0.216819 -0.217650 -0.239170 -0.236823 0.223566 0.255476 0.225824 0.246463 0.257466 0.230259 0.266009 0.259609 0.225912 0.226587 0.228014 0.227990 0.228822 0.229332 0.00000 1.52585474e-01 3.37424004e-02 -7.01875342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3878 0.0858 -1.7840 1.8277 -85.1520 -99.6491 -96.5200 0.8614 -0.9298 3.2602 8.6217 -5.8754 -2.7463 0.8614 -0.9298 3.2602 9.5986 -6.6910 -19.5299 27.3142 -8.3890 -17.7751 -13.4734 -5.3251 -17.5315 -9.3528 -5334.1831 -702.5871 -507.7589 -205.9706 -374.1296 -320.7276 -114.0267 -268.4820 -86.7192 -1080.6275 -1123.3214 -204.6439 37.0599 -69.4104 -85.8661 0 -729.4602103 4.627E-9 2.415E-5 6.4100255,-4.3682164,-2.0418091,0.6404417,-0.6912786,2.4238785 C01 [X(C15H14O2)] 0.1525855 0.0337424 -0.7018753 @ 0.000034478 0.000050583 0.000096614 -0.000033910 0.000041657 -0.000026705 0.000011233 0.000057762 -0.000101921 0.000000235 -0.000113718 -0.000022533 0.000008038 -0.000033930 0.000036119 -0.000007195 -0.000005517 0.000045954 0.000002051 0.000050301 0.000014867 0.000004724 0.000006267 -0.000002859 0.000009753 0.000002455 -0.000017291 -0.000009770 -0.000004584 -0.000002250 -0.000012650 -0.000011879 -0.000010949 -0.000009776 -0.000005729 -0.000013184 0.000003684 -0.000006847 -0.000004275 -0.000000600 -0.000009865 0.000005636 0.000005558 -0.000000731 0.000007178 -0.000006418 0.000009180 0.000000493 0.000000940 -0.000001103 0.000001504 -0.000014584 -0.000002654 -0.000007364 0.000001736 -0.000005815 0.000008275 -0.000000472 -0.000005151 -0.000009003 0.000008569 -0.000000515 -0.000012901 0.000001804 0.000001432 -0.000001676 -0.000000620 -0.000005099 0.000001436 0.000000747 -0.000007460 0.000005861 0.000003453 0.000000489 0.000004660 -0.000001100 0.000007502 -0.000001608 -0.000000515 0.000000467 -0.000002008 0.000000019 -0.000003691 0.000006312 0.000000469 -0.000002868 0.000001521 0.000000017 0.000003240 -0.000003011 0.000000101 -0.000004181 0.000003110 212.15929999999992 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,5,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239563 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,5,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12048.inp" -scrdir="/scratch/" chk=000239563-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 000239563 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000045 0.100589 0.031144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.950261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.9499355331 198 464 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,5,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333871 0.000000 1.499424 2.416480 0.000000 1.470654 1.467778 2.387046 0.000000 2.414493 1.481085 1.569895 2.316291 0.000000 2.458902 3.403545 1.516259 3.555701 2.603474 0.000000 2.493972 2.491553 3.220422 1.530233 3.040169 4.643961 0.000000 2.970759 3.555212 2.548804 3.844681 3.227663 1.418392 5.214818 0.000000 3.622332 4.700521 2.542372 4.826763 3.649764 1.415431 5.723354 2.444369 0.000000 2.871310 3.728636 3.654140 2.558370 3.951443 5.043774 1.415645 5.810651 5.902833 0.000000 3.773826 2.921309 4.260389 2.550869 3.588556 5.697109 1.417292 6.209187 6.786838 2.448861 0.000000 4.313036 4.907619 3.844825 5.239302 4.525923 2.453914 6.619620 1.410741 2.821212 7.161595 7.616252 0.000000 4.790374 5.795439 3.845278 6.001939 4.839719 2.457464 7.031831 2.826822 1.414261 7.241354 8.098326 2.446411 0.000000 4.270294 4.885596 4.902947 3.857262 5.054787 6.332013 2.452138 7.181094 7.078715 1.413686 2.826534 8.531648 8.450194 0.000000 4.921556 4.300887 5.368898 3.851654 4.775841 6.862596 2.452637 7.506150 7.829736 2.826660 1.412779 8.915578 9.193808 2.447024 0.000000 5.071377 5.883118 4.355689 6.175320 5.199186 2.839821 7.417775 2.451171 2.448096 7.791709 8.462012 1.416190 1.412936 9.099832 9.678684 0.000000 5.124026 5.118824 5.640173 4.364906 5.402410 7.139125 2.835225 7.931472 7.961533 2.450929 2.450787 9.324555 9.354429 1.414127 1.414914 9.967497 0.000000 2.127013 3.240083 1.106433 3.028058 2.208586 2.161295 3.391964 3.452939 2.622198 3.466875 4.432489 4.612876 4.033285 4.539635 5.312501 4.847631 5.361186 0.000000 2.082642 2.072966 3.257717 1.103186 3.235979 4.158222 2.203526 4.112554 5.499487 3.146092 3.047081 5.420639 6.540466 4.397281 4.326511 6.510082 4.876046 3.999272 0.000000 3.042613 2.131208 2.218199 2.776999 1.106655 3.439818 2.920775 4.267403 4.250833 3.733600 3.213092 5.537224 5.527849 4.592227 4.179556 6.073360 4.783946 2.351730 3.809045 0.000000 3.266414 2.086214 2.245831 3.233985 1.099199 2.685083 4.089124 3.071867 3.616736 5.049813 4.495945 4.176396 4.594963 6.138536 5.691083 4.828539 6.416393 2.931338 3.994535 1.814491 0.000000 2.751070 2.966600 2.744792 3.282719 3.108774 2.173623 4.771333 1.095545 3.433451 5.538540 5.682481 2.182219 3.922256 6.928129 7.042834 3.447148 7.583605 3.803652 3.333394 4.207588 3.039131 0.000000 3.908866 5.065323 2.745533 5.098030 3.856906 2.178399 5.723816 3.439489 1.097544 5.721196 6.763594 3.918718 2.178698 6.750684 7.652733 3.441095 7.650518 2.362067 5.905751 4.185916 3.967507 4.339346 0.000000 2.502116 4.035632 3.396893 2.746092 4.121471 4.603588 2.168535 5.396825 5.360289 1.095181 3.435046 6.666152 6.641586 2.188561 3.921736 7.211848 3.448984 3.154124 3.268683 4.093195 5.191743 5.239729 5.185683 0.000000 4.110219 2.609967 4.475880 2.738780 3.485663 5.798275 2.173714 6.134566 6.969661 3.437317 1.095651 7.507465 8.207948 3.922098 2.184987 8.444445 3.447439 4.840870 3.105548 3.216689 4.195786 5.509622 7.063801 4.331574 0.000000 4.999775 5.398773 4.722094 5.773480 5.250213 3.445397 7.237520 2.174993 3.917080 7.869469 8.180534 1.095883 3.439451 9.265353 9.529918 2.180311 10.017756 5.581728 5.771530 6.312937 4.842255 2.513425 5.014567 7.401613 7.979348 0.000000 5.717244 6.782176 4.720023 6.966096 5.723470 3.448042 7.894847 3.922599 2.179023 7.994554 8.962314 3.441108 1.095796 9.128006 9.985077 2.179250 10.063381 4.714007 7.554528 6.295506 5.472673 5.017995 2.506435 7.358775 9.120051 4.347048 0.000000 4.905327 5.839418 5.531487 4.733862 5.894488 6.879168 3.443481 7.802478 7.479288 2.177239 3.922421 9.098206 8.827132 1.095890 3.441022 9.560444 2.179751 5.025686 5.245811 5.435706 6.980808 7.639241 7.054683 2.521724 5.017969 9.871156 9.419855 0.000000 5.890770 4.955553 6.252997 4.726150 5.465436 7.730530 3.444380 8.328518 8.708014 3.922571 2.176668 9.730490 10.061142 3.440800 1.095915 10.522153 2.180292 6.227558 5.140912 4.807387 6.270935 7.823733 8.535022 5.017628 2.516547 10.309273 10.855110 4.347675 0.000000 6.133100 6.914496 5.451510 7.230309 6.258280 3.935661 8.499463 3.443862 3.442181 8.867054 9.540633 2.183037 2.179965 10.178068 10.768655 1.095843 11.060282 5.922817 7.507589 7.132739 5.818313 4.353438 4.347116 8.258506 9.495585 2.512933 2.512407 10.616628 11.605753 0.000000 6.189401 6.183672 6.663785 5.460768 6.418781 8.163239 3.931143 9.001129 8.918055 3.444318 3.443696 10.388701 10.320983 2.181160 2.181306 10.990539 1.095918 6.301728 5.949652 5.721910 7.411181 8.674630 8.532111 4.357220 4.354219 11.099848 10.983189 2.512775 2.512416 12.082951 0.000000 C15H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,10,11,5,6,7,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3/rA:31OOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s12s13;s14s15;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5166445 0.2151023 0.2035675 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= 8515 NPrTT= 43764 LenC2= 7593 LenP2D= 25198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.250037591548 -729.322386340637 -0.072348749089 -729.444966861910 -0.122580521273 -729.452808286243 -0.007841424333 -729.459725549972 -0.006917263729 -729.460137699798 -0.000412149826 -729.460164092326 -0.000026392528 -729.460168211456 -0.000004119130 -729.460162861490 0.000005349965 -729.460162926373 -0.000000064883 -729.460163003616 -0.000000077243 -729.460163075438 -0.000000071823 -729.460163077917 -0.000000002479 -729.460163078009 -0.000000000092 -729.460163078055 -0.000000000046 -729.460163078 15 7.257535531316e+02 -3.914921544926e+03 1.351757893184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 3.51D+02 7.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 7.78D+01 1.09D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 3.11D-01 8.64D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 8.58D-05 8.69D-04. 70 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 2.00D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 2.23D-12 9.29D-08. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 7.86D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.699 2.803 145.822 12.979 6.170 103.096 359.838 5.318 306.648 35.645 16.848 188.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1870S Sun Feb 4 17:17:53 2018 -18.77951 -18.77350 -10.00099 -9.96420 -9.95339 -9.91645 -9.91560 -9.91048 -9.91015 -9.90983 -9.90884 -9.90844 -9.90841 -9.90785 -9.90732 -9.90697 -9.90380 -0.99085 -0.90234 -0.78262 -0.77770 -0.72334 -0.68840 -0.67682 -0.67527 -0.65911 -0.58928 -0.58111 -0.54859 -0.54630 -0.52964 -0.52187 -0.47687 -0.46824 -0.44473 -0.43612 -0.42526 -0.41994 -0.40324 -0.39678 -0.38741 -0.37849 -0.37494 -0.37424 -0.37013 -0.36263 -0.33010 -0.32293 -0.31952 -0.30871 -0.30628 -0.30272 -0.29510 -0.28228 -0.23279 -0.23028 -0.22798 -0.22759 -0.22222 -0.21389 -0.04732 -0.04407 -0.04114 -0.03857 0.03979 0.05924 0.07998 0.09292 0.09689 0.09942 0.10322 0.11612 0.12906 0.12963 0.13609 0.13811 0.13972 0.14137 0.15214 0.15557 0.15995 0.16776 0.17517 0.18477 0.19296 0.20880 0.21199 0.21510 0.21881 0.23818 0.24272 0.25511 0.26664 0.27343 0.27472 0.28203 0.28933 0.29150 0.29692 0.31480 0.31954 0.33169 0.33690 0.33969 0.34250 0.35139 0.35648 0.35943 0.36298 0.36388 0.36791 0.38065 0.38599 0.39516 0.39960 0.40298 0.40716 0.41563 0.42137 0.42609 0.43529 0.43918 0.44202 0.44830 0.46138 0.48439 0.48973 0.49794 0.50759 0.51323 0.52113 0.54789 0.57631 0.60197 0.61207 0.61418 0.62446 0.63116 0.64670 0.65868 0.67350 0.69349 0.71461 0.71951 0.72987 0.75406 0.78744 0.85809 0.86752 0.90098 0.90910 0.91504 0.91930 0.93895 0.95805 0.96065 0.97867 0.99388 1.01051 1.01716 1.03261 1.04102 1.05526 1.06924 1.10186 1.12011 1.12944 1.16694 1.17087 1.18388 1.20724 1.24702 1.26346 1.31727 1.34158 1.34398 1.39923 1.48569 1.48972 1.72955 1.83011 22.28299 22.32499 22.50554 22.52071 22.55264 22.55544 22.55825 22.58470 22.62360 22.65002 22.66751 22.67755 22.68827 22.77441 22.77783 41.52298 41.55795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.271499 -0.239150 -0.237933 -0.155072 -0.370658 0.500499 0.351023 -0.344818 -0.459025 -0.373521 -0.371663 -0.229966 -0.218809 -0.216861 -0.217627 -0.239173 -0.236792 0.223503 0.255413 0.225822 0.246417 0.257432 0.230260 0.265941 0.259628 0.225905 0.226597 0.228023 0.227967 0.228828 0.229308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.271499 -0.239150 -0.014430 0.100341 0.101581 0.500499 0.351023 -0.087386 -0.228765 -0.107580 -0.112035 -0.004061 0.007787 0.011162 0.010340 -0.010345 -0.007484 0.00000 8.49763756e-02 3.54706904e-01 6.19437552e-01 2.24699016e+02 2.80311582e+00 1.45822267e+02 1.29785319e+01 6.16981109e+00 1.03095679e+02 -15.4675 -7.7498 -0.0008 -0.0006 0.0004 5.0139 14.1082 25.1780 40.7766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2227 24.7381 40.3971 53.9290 105.6275 157.7273 193.0390 216.5991 270.5703 309.4193 360.9620 402.8843 404.3104 454.5073 459.2226 530.6209 578.2503 605.0980 613.6473 614.7543 699.6888 704.4328 706.4310 721.6069 742.7294 760.4340 772.2292 851.2811 852.9295 862.1370 870.6152 884.1634 917.8482 928.5943 941.0270 966.2582 976.2463 988.4300 989.3076 989.9272 995.9681 1001.0671 1010.2016 1026.0453 1029.0797 1036.6158 1078.8366 1084.8478 1171.3111 1171.7806 1174.0707 1180.0660 1186.0692 1202.0969 1220.9876 1235.1603 1257.2844 1290.0066 1303.4589 1312.1196 1323.0401 1350.8566 1382.0564 1390.7782 1433.6513 1444.8643 1465.8448 1476.3401 1484.7193 1591.9751 1596.3125 1611.5411 1615.4993 2994.1244 3013.2762 3053.2077 3114.5963 3118.1260 3123.8228 3126.6581 3133.5433 3139.1124 3146.4370 3151.2564 3155.4354 3164.6310 3166.1236 5.1884 3.8214 4.2358 4.7137 4.6293 4.3652 4.8195 3.9379 5.0365 3.4165 6.1565 2.8104 2.8826 5.2417 3.8332 3.2680 4.5883 6.0968 6.4244 6.4237 5.1999 1.7080 2.7205 3.5473 1.8387 3.7326 1.9547 2.7530 1.3672 1.7441 2.3003 5.4886 2.0459 2.4919 1.5965 4.2802 1.4048 2.0906 2.5621 5.3495 1.3237 1.4224 2.7090 2.1673 2.0085 2.6572 1.5579 1.5880 1.0541 1.0675 1.1885 1.1636 1.1135 2.5965 1.7143 1.2223 1.2447 1.3072 1.5321 1.3144 1.2597 1.5245 8.8866 5.0347 2.1880 2.1122 1.1025 2.2662 2.3251 6.3320 6.0831 6.0707 6.0925 1.0713 1.0803 1.0873 1.0874 1.1012 1.0847 1.0864 1.0881 1.0916 1.0926 1.0958 1.0959 1.1014 1.1011 0.0005 0.0014 0.0041 0.0081 0.0304 0.0640 0.1058 0.1089 0.2172 0.1927 0.4726 0.2688 0.2776 0.6380 0.4763 0.5421 0.9039 1.3152 1.4253 1.4303 1.4999 0.4994 0.7999 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