Gaussian 09 GINC-KIMIK2023 CBGUSER 000248322 EM64L-G09RevD.01 27-Jan-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:31OOO1CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2s7;s6;s6;s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6393.inp" -scrdir="/scratch/" chk=000248322.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 000248322 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 16 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 1 1 15.9949146 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 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 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 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 8 14 8 15 7 5 6 16 17 7 18 19 9 10 8 20 11 21 12 22 13 23 13 24 25 26 27 28 29 30 31 1.4159 1.4462 1.4253 1.4453 1.2017 1.5324 1.5044 1.1127 1.1097 1.5105 1.1134 1.1117 1.4032 1.4034 1.5547 1.1101 1.3974 1.0883 1.3973 1.0878 1.3985 1.0888 1.3986 1.0888 1.0877 1.0944 1.097 1.0932 1.0953 1.0932 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 5 6 6 16 4 4 4 7 7 18 4 4 9 3 3 5 1 1 1 2 2 7 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 26 26 27 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 6 16 17 16 17 17 7 18 19 18 19 19 9 10 10 5 8 8 2 7 20 7 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.3945 115.5509 110.7436 109.621 110.0146 111.0431 110.7307 104.5162 111.8979 110.5391 110.018 110.3711 109.0681 104.6937 120.2135 120.2179 119.5679 124.7604 122.7351 112.4707 110.2219 105.7783 113.3654 111.9322 102.5998 113.0854 120.0995 120.0435 119.8568 120.1003 120.0404 119.8592 120.2292 119.8266 119.9442 120.2259 119.8418 119.9323 119.7771 120.1135 120.1094 110.4701 102.2614 109.8933 111.2905 111.592 110.9613 102.7908 109.4757 110.502 111.4497 111.3138 111.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 8 15 15 15 8 8 8 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 4 4 10 10 4 4 9 9 3 3 3 5 5 5 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 14 14 14 8 8 8 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 7 20 26 27 28 1 7 20 29 30 31 7 18 19 7 18 19 7 18 19 9 10 9 10 9 10 3 8 3 8 3 8 11 21 11 21 12 22 12 22 1 2 20 1 2 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 70.3714 -168.4495 -43.9828 -54.4611 -172.9992 69.0986 52.3637 -65.069 173.3887 -164.7028 76.7403 -45.8331 172.9594 -63.589 51.5481 50.0952 173.5468 -71.3161 -64.3025 59.1492 174.2863 -93.8588 85.8456 28.1766 -152.119 143.82 -36.4757 -19.1468 162.9236 -142.6931 39.3773 102.8108 -75.1188 179.8421 -0.328 0.1359 179.9657 -179.819 0.2388 -0.1127 179.9451 11.1246 131.19 -113.5166 -170.8975 -50.8321 64.4614 -0.0879 179.8516 -179.918 0.0215 0.0414 -179.9145 179.9837 0.0278 0.0158 179.9456 -179.9236 0.0062 0.0075 -179.9224 179.9634 0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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= 7503 NPrTT= 38038 LenC2= 6687 LenP2D= 22017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.05D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00159 0.00216 0.00230 0.00709 0.00964 0.01409 0.01517 0.01908 0.02059 0.02084 0.02100 0.02110 0.02117 0.02118 0.02122 0.02147 0.02673 0.03842 0.04318 0.04885 0.05484 0.06637 0.08067 0.09147 0.09476 0.09604 0.10086 0.10303 0.10608 0.10836 0.12960 0.13287 0.15762 0.15890 0.15975 0.15996 0.16000 0.16003 0.16018 0.16042 0.16155 0.16617 0.17029 0.19102 0.20921 0.21487 0.22001 0.22086 0.22845 0.23195 0.23415 0.24712 0.24799 0.26223 0.28158 0.29431 0.30995 0.31944 0.32282 0.32423 0.32501 0.32672 0.32783 0.33437 0.34053 0.34259 0.34305 0.34439 0.34578 0.34947 0.34965 0.35011 0.35050 0.35093 0.36698 0.38635 0.40695 0.41645 0.41723 0.44788 0.45161 0.45775 0.45927 0.49865 0.50497 0.89434 RFO step: Lambda=-4.51934257D-08. 1 2 3 0.00127680 0.00000109 0.00000000 0.00000042 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.76142 2.78380 2.72041 2.79773 2.37364 2.92415 2.87543 2.08928 2.08891 2.87239 2.09731 2.09462 2.68264 2.68093 2.94572 2.10463 2.66964 2.07426 2.67181 2.07386 2.67349 2.07133 2.67188 2.07136 2.07080 2.08835 2.07971 2.09610 2.07975 2.08406 2.09044 1.97111 2.01400 1.94536 1.89400 1.90152 1.93393 1.93233 1.85392 1.98343 1.93613 1.94639 1.89871 1.87488 1.81563 2.10600 2.11139 2.06539 2.15100 2.10674 2.02478 1.97936 1.84993 1.92602 2.01460 1.80072 1.89202 2.11120 2.08276 2.08919 2.11097 2.08252 2.08968 2.09664 2.09268 2.09386 2.09667 2.09222 2.09429 2.08550 2.09880 2.09888 1.93930 1.84480 1.93089 1.92554 1.90565 1.91714 1.83173 1.92650 1.93456 1.92231 1.92043 1.92634 1.10708 -2.94823 -0.90322 -1.06077 3.13343 1.05900 1.11240 -1.02677 -3.08724 -2.92707 1.28536 -0.85444 3.13119 -1.00616 1.00890 0.99686 -3.14049 -1.12543 -1.01454 1.13129 -3.13683 -1.43379 1.67658 0.67737 -2.49544 2.72976 -0.44306 -0.06133 3.04129 -2.22756 0.87506 2.10032 -1.08025 3.10796 -0.04220 -0.00322 3.12981 -3.10728 0.04245 0.00380 -3.12966 -2.47207 -0.26539 1.74344 0.70743 2.91411 -1.36025 -0.00020 3.13609 -3.13319 0.00310 -0.00097 -3.13672 3.13245 -0.00329 0.00308 3.13857 -3.13320 0.00228 -0.00251 -3.13799 3.13323 -0.00225 -0.00003 -0.00004 -0.00001 -0.00009 0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00001 -0.00002 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 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00007 0.00008 -0.00018 0.00012 -0.00010 -0.00001 0.00000 0.00002 -0.00014 0.00004 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00009 0.00007 -0.00003 0.00006 0.00003 -0.00004 0.00003 -0.00006 0.00010 -0.00004 0.00011 -0.00004 -0.00003 -0.00013 0.00006 -0.00008 0.00001 0.00000 -0.00020 0.00020 -0.00004 0.00008 0.00008 -0.00007 -0.00010 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00007 0.00005 0.00002 0.00007 0.00007 0.00009 -0.00007 -0.00006 -0.00009 0.00024 0.00018 0.00034 0.00029 0.00036 0.00035 0.00031 0.00030 0.00032 -0.00032 -0.00031 -0.00031 0.00098 0.00097 0.00086 0.00100 0.00099 0.00088 0.00102 0.00101 0.00090 -0.00233 -0.00254 -0.00230 -0.00251 -0.00238 -0.00259 0.00106 0.00093 0.00106 0.00093 0.00124 0.00111 -0.00019 -0.00010 0.00001 0.00010 0.00020 0.00020 -0.00001 -0.00001 -0.00063 -0.00067 -0.00079 -0.00050 -0.00055 -0.00067 0.00002 0.00004 -0.00007 -0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00006 -0.00003 -0.00007 -0.00004 0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00015 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00007 0.00007 -0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00005 0.00013 -0.00003 -0.00004 -0.00005 -0.00008 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 -0.00001 0.00005 0.00004 0.00002 -0.00003 -0.00003 -0.00005 -0.00003 0.00007 0.00004 -0.00002 -0.00005 -0.00002 0.00014 0.00023 0.00019 0.00032 0.00030 0.00032 0.00004 -0.00015 0.00000 -0.00078 -0.00078 -0.00083 0.00036 0.00035 0.00033 0.00025 0.00024 0.00022 0.00025 0.00024 0.00022 0.00046 0.00068 0.00057 0.00079 0.00059 0.00081 -0.00009 0.00001 -0.00006 0.00003 -0.00009 0.00001 0.00016 0.00008 -0.00005 -0.00014 -0.00018 -0.00015 0.00004 0.00006 -0.00045 -0.00030 -0.00044 -0.00054 -0.00039 -0.00053 -0.00005 -0.00002 0.00004 0.00006 0.00007 -0.00001 0.00005 -0.00003 0.00016 0.00002 0.00013 0.00000 -0.00017 -0.00003 -0.00009 0.00005 -0.00018 -0.00012 0.00006 -0.00033 0.00011 -0.00010 0.00003 0.00002 0.00000 -0.00013 0.00003 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00005 0.00005 0.00011 0.00004 -0.00005 0.00012 -0.00003 0.00003 -0.00001 -0.00006 0.00011 -0.00006 0.00008 -0.00004 0.00000 -0.00012 0.00008 -0.00010 0.00001 -0.00003 -0.00021 0.00024 0.00001 0.00020 0.00005 -0.00011 -0.00015 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00009 0.00003 0.00000 -0.00010 0.00001 -0.00002 0.00004 0.00014 0.00013 -0.00009 -0.00011 -0.00011 0.00038 0.00041 0.00053 0.00061 0.00066 0.00068 0.00035 0.00015 0.00032 -0.00110 -0.00110 -0.00114 0.00133 0.00132 0.00119 0.00125 0.00123 0.00110 0.00127 0.00125 0.00112 -0.00187 -0.00186 -0.00173 -0.00172 -0.00179 -0.00178 0.00097 0.00094 0.00100 0.00097 0.00115 0.00112 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00004 0.00003 0.00006 -0.00107 -0.00097 -0.00123 -0.00104 -0.00094 -0.00120 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00010 0.00000 0.00006 -0.00005 -0.00011 0.00000 -0.00007 0.00003 2.76124 2.78369 2.72048 2.79740 2.37375 2.92405 2.87546 2.08929 2.08892 2.87227 2.09733 2.09463 2.68261 2.68095 2.94575 2.10461 2.66966 2.07425 2.67177 2.07386 2.67346 2.07133 2.67189 2.07136 2.07080 2.08837 2.07971 2.09610 2.07976 2.08411 2.09049 1.97122 2.01403 1.94531 1.89411 1.90149 1.93396 1.93232 1.85386 1.98354 1.93607 1.94648 1.89867 1.87488 1.81551 2.10609 2.11129 2.06540 2.15098 2.10652 2.02502 1.97937 1.85014 1.92607 2.01449 1.80058 1.89201 2.11120 2.08277 2.08918 2.11095 2.08250 2.08971 2.09662 2.09268 2.09387 2.09667 2.09223 2.09427 2.08552 2.09881 2.09885 1.93939 1.84483 1.93088 1.92544 1.90566 1.91712 1.83177 1.92664 1.93470 1.92223 1.92032 1.92624 1.10746 -2.94782 -0.90269 -1.06016 3.13409 1.05968 1.11275 -1.02663 -3.08691 -2.92818 1.28426 -0.85558 3.13253 -1.00484 1.01009 0.99811 -3.13926 -1.12433 -1.01327 1.13255 -3.13571 -1.43566 1.67472 0.67564 -2.49717 2.72797 -0.44484 -0.06036 3.04223 -2.22656 0.87603 2.10147 -1.07913 3.10793 -0.04222 -0.00325 3.12978 -3.10726 0.04249 0.00383 -3.12961 -2.47315 -0.26637 1.74221 0.70639 2.91317 -1.36145 -0.00022 3.13611 -3.13322 0.00311 -0.00093 -3.13671 3.13247 -0.00331 0.00319 3.13856 -3.13314 0.00224 -0.00262 -3.13799 3.13316 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.004334 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.173489e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 8 14 8 15 7 5 6 16 17 7 18 19 9 10 8 20 11 21 12 22 13 23 13 24 25 26 27 28 29 30 31 1.4613 1.4731 1.4396 1.4805 1.2561 1.5474 1.5216 1.1056 1.1054 1.52 1.1098 1.1084 1.4196 1.4187 1.5588 1.1137 1.4127 1.0977 1.4139 1.0974 1.4148 1.0961 1.4139 1.0961 1.0958 1.1051 1.1005 1.1092 1.1006 1.1028 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 5 5 5 6 6 16 4 4 4 7 7 18 4 4 9 3 3 5 1 1 1 2 2 7 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 26 26 27 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 6 16 17 16 17 17 7 18 19 18 19 19 9 10 10 5 8 8 2 7 20 7 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 112.936 115.3936 111.4608 108.5179 108.9493 110.8058 110.7144 106.2219 113.6421 110.9318 111.5201 108.7883 107.4226 104.0278 120.6651 120.9736 118.3379 123.2435 120.707 116.0114 113.4091 105.9933 110.353 115.4278 103.1739 108.405 120.9631 119.3333 119.7019 120.9494 119.3194 119.7296 120.1286 119.9016 119.9691 120.1303 119.8751 119.9938 119.4902 120.2521 120.2568 111.1137 105.6993 110.6318 110.3255 109.1858 109.844 104.9502 110.3806 110.8423 110.1405 110.0327 110.3714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 8 8 8 15 15 15 8 8 8 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 4 4 10 10 4 4 9 9 3 3 3 5 5 5 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 14 14 14 8 8 8 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 7 20 26 27 28 1 7 20 29 30 31 7 18 19 7 18 19 7 18 19 9 10 9 10 9 10 3 8 3 8 3 8 11 21 11 21 12 22 12 22 1 2 20 1 2 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 63.4308 -168.9212 -51.7506 -60.7774 179.5322 60.6764 63.736 -58.8298 -176.8856 -167.7089 73.6457 -48.9556 179.4042 -57.6485 57.8059 57.1161 -179.9366 -64.4822 -58.1289 64.8183 -179.7272 -82.1499 96.0611 38.8106 -142.9784 156.4038 -25.3852 -3.5139 174.2531 -127.6296 50.1374 120.3395 -61.8935 178.073 -2.4178 -0.1842 179.325 -178.034 2.4319 0.2176 -179.3164 -141.6394 -15.2059 99.8915 40.5327 166.9661 -77.9364 -0.0112 179.6849 -179.5187 0.1775 -0.0557 -179.7206 179.4764 -0.1884 0.1767 179.8267 -179.5192 0.1308 -0.1437 -179.7937 179.5208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,12,9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:31OOO1CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2s7;s6;s6;s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330598 0.000000 2.623209 3.467133 0.000000 4.851220 4.221751 2.828662 0.000000 3.727764 2.909328 2.407372 1.532435 0.000000 6.165659 5.174897 4.289144 1.504403 2.498933 0.000000 2.370473 2.470637 1.201709 2.521200 1.510475 3.842763 0.000000 1.415942 1.425339 2.425236 3.892716 2.548280 5.041089 1.554697 0.000000 6.988367 6.185726 4.991430 2.521232 3.367260 1.403159 4.644269 5.857245 0.000000 6.842462 5.452359 5.262577 2.521487 3.294581 1.403392 4.680311 5.672547 2.425236 0.000000 8.263817 7.250791 6.371155 3.805358 4.579244 2.426603 5.949285 7.059593 1.397436 2.796513 0.000000 8.140843 6.637378 6.585112 3.805460 4.525968 2.426709 5.977192 6.907198 2.796587 1.397313 2.419573 0.000000 8.778494 7.450919 7.061121 4.309596 5.057154 2.805198 6.520223 7.522235 2.424106 2.424058 1.398458 1.398571 0.000000 1.446244 2.935964 4.038409 6.194542 4.939724 7.427412 3.710617 2.405838 8.217078 8.037092 9.439984 9.283812 9.924995 0.000000 2.791394 1.445290 3.729577 4.443522 3.510905 5.476864 3.018037 2.428474 6.678223 5.572474 7.753221 6.826021 7.820659 3.485079 0.000000 4.984976 4.854095 2.573312 1.112676 2.175211 2.168728 2.697408 4.220935 2.672269 3.404228 4.048474 4.563702 4.823121 6.371686 5.112901 0.000000 4.909408 4.267148 2.968720 1.109703 2.178039 2.162534 2.812926 4.125222 3.369899 2.702223 4.536257 4.066064 4.816673 6.285856 4.115819 1.757405 0.000000 3.936632 2.431083 3.221219 2.187517 1.113392 2.791578 2.166104 2.654542 3.849082 3.103768 4.859274 4.294203 5.045620 4.997217 2.978618 3.103536 2.522398 0.000000 4.173612 3.418349 3.014356 2.179616 1.111746 2.687906 2.148189 2.912593 3.125281 3.611456 4.251753 4.619788 4.887947 5.233250 4.327751 2.591693 3.098841 1.761694 0.000000 2.117553 1.988535 3.139604 4.365551 2.890172 5.320687 2.236716 1.110117 5.942409 6.000851 7.064286 7.113073 7.588615 2.619449 3.305848 4.667127 4.821461 3.003216 2.826399 0.000000 6.807680 6.347821 4.691074 2.728650 3.469723 2.163835 4.508963 5.777017 1.088262 3.413137 2.156694 3.884841 3.408592 8.034823 6.936333 2.462386 3.687478 4.203320 3.085016 5.800343 0.000000 6.538007 5.009984 5.191284 2.728738 3.342407 2.163629 4.574150 5.438357 3.412647 1.087799 3.884306 2.156227 3.408160 7.703337 4.899526 3.738427 2.526829 2.905408 3.916155 5.905377 4.314641 0.000000 8.993362 8.105755 7.059640 4.676610 5.397997 3.412213 6.698857 7.806784 2.156854 3.885358 1.088845 3.406713 2.159028 10.143571 8.698223 4.741782 5.474697 5.769584 4.926452 7.716742 2.480775 4.973150 0.000000 8.791433 7.109042 7.400922 4.676861 5.317362 3.412395 6.742920 7.560158 3.885376 2.156860 3.406563 1.088790 2.158957 9.883601 7.183235 5.512144 4.772349 4.907220 5.484467 7.795913 4.973630 2.480685 4.306404 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85939 0.94351 0.89724 0.94919 1.31162 1.17925 0.12717 0.47195 0.38239 1.13232 0.85942 0.94293 0.87888 1.33646 0.99734 1.10994 0.50463 0.19080 0.29597 1.13248 0.85916 0.98062 0.83516 1.35035 1.01115 1.03607 0.40981 0.25190 0.25342 1.17422 0.81418 0.71904 0.69669 0.86424 0.93946 0.88704 0.07157 0.26594 0.14162 1.17424 0.81412 0.72537 0.64277 0.86634 0.92957 0.89852 0.06744 0.24116 0.16838 1.17438 0.81393 0.75757 0.37748 0.89056 0.91611 0.78666 -0.11379 -0.23052 0.11657 1.17459 0.81379 0.79236 0.35912 0.94132 0.76196 0.77912 0.04988 0.11099 0.06651 1.17449 0.81393 0.75932 0.54492 0.80853 0.75178 0.95442 0.02756 0.07525 0.18833 1.17436 0.81402 0.75198 0.53906 0.90158 0.92993 0.79921 0.09422 0.21340 0.21523 1.17436 0.81403 0.75221 0.53184 0.90697 0.92104 0.80397 0.13567 0.13305 0.24280 1.17439 0.81412 0.75620 0.50668 0.90521 0.92490 0.79001 0.07854 0.05471 0.22395 1.17439 0.81412 0.75594 0.50868 0.89994 0.93377 0.78667 0.03012 0.14000 0.19005 1.17438 0.81415 0.75463 0.52012 0.91588 0.91107 0.79623 0.15779 -0.00799 0.21200 1.17432 0.81428 0.75163 0.66172 0.77644 0.96946 0.90756 0.10291 0.18647 0.17158 1.17431 0.81432 0.74932 0.66751 0.97190 0.90340 0.78201 0.19953 0.17187 0.09242 0.50772 0.25181 0.51138 0.26751 0.50366 0.22522 0.50399 0.23587 0.51428 0.25690 0.52000 0.23726 0.52068 0.24177 0.51981 0.25240 0.51992 0.25258 0.51975 0.24862 0.51671 0.25578 0.51522 0.24543 0.51853 0.26554 0.51616 0.24946 0.52016 0.26740 0.51219 0.24195 0.4850 -1.8566 -1.7734 2.6129 -78.4440 -87.5800 -92.0639 -5.2191 -2.9488 -9.3542 7.5853 -1.5507 -6.0346 -5.2191 -2.9488 -9.3542 25.6290 -14.7832 5.1430 -25.7787 -19.0669 -40.1529 1.2819 1.2314 -0.1250 -13.7861 -4891.0299 -673.4977 -330.8128 -11.3970 46.4533 -46.9129 -19.0183 -5.9191 -7.4705 -1000.7009 -1001.6778 -184.2985 -67.9386 3.5509 -5.9354 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,12,9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:31OOO1CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2s7;s6;s6;s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424718 0.000000 3.506197 2.844258 0.000000 4.305668 5.100584 2.853807 0.000000 2.798026 3.886197 2.445694 1.547392 0.000000 5.158431 6.393098 4.360956 1.521614 2.536260 0.000000 2.412558 2.535610 1.256075 2.567349 1.520005 3.905333 0.000000 1.461282 1.439580 2.450975 3.987409 2.611223 5.146002 1.558806 0.000000 5.534488 7.044230 5.189660 2.556148 3.315211 1.419590 4.685577 5.827798 0.000000 6.020763 7.233920 5.262964 2.559277 3.444390 1.418688 4.790676 5.926972 2.437179 0.000000 6.634030 8.328661 6.572056 3.858833 4.563657 2.464665 6.006299 7.053412 1.412715 2.820071 0.000000 7.046182 8.490763 6.631137 3.861719 4.659160 2.464712 6.089569 7.136344 2.819894 1.413864 2.443364 0.000000 7.320320 8.983240 7.197246 4.374397 5.122746 2.853204 6.611761 7.636123 2.450243 2.450517 1.414751 1.413896 0.000000 1.473125 2.963195 4.809578 5.690666 4.150915 6.431763 3.761849 2.446064 6.774039 7.160473 7.745829 8.087019 8.355788 0.000000 3.008144 1.480496 3.064605 5.412339 4.377814 6.730721 3.057764 2.468238 7.171672 7.779088 8.501648 9.021932 9.347052 3.678915 0.000000 4.593728 5.183960 2.739611 1.105597 2.168748 2.175491 2.782676 4.279149 2.748321 3.398268 4.130308 4.590489 4.887226 6.051616 5.194295 0.000000 4.858316 5.250704 2.799935 1.105406 2.174223 2.174193 2.797210 4.233519 3.438867 2.694466 4.618990 4.094579 4.885002 6.193315 5.701652 1.768359 0.000000 2.923014 4.183691 3.184328 2.203013 1.109848 2.786016 2.151472 2.781857 3.702731 3.267954 4.738621 4.406780 5.035455 4.018376 4.972423 3.100681 2.559000 0.000000 2.464601 4.097106 3.130236 2.209382 1.108424 2.795761 2.132590 2.848474 3.089495 3.870135 4.278535 4.874063 5.046358 3.798826 4.384703 2.558237 3.108412 1.748355 0.000000 2.123156 2.010863 3.031024 4.349459 3.003420 5.418578 2.183237 1.113721 6.266410 5.952146 7.409860 7.145890 7.802265 2.654508 3.358883 4.856381 4.405903 2.772382 3.435564 0.000000 5.256724 6.729622 4.965632 2.756334 3.342887 2.178710 4.520628 5.635785 1.097652 3.432958 2.176529 3.917510 3.442505 6.536643 6.646060 2.569747 3.771973 3.982063 2.893152 6.252276 0.000000 6.135478 7.079212 5.101385 2.761563 3.568086 2.177573 4.712943 5.817304 3.432810 1.097437 3.917470 2.177683 3.442598 7.233389 7.768463 3.704025 2.468969 3.234124 4.248356 5.679254 4.341120 0.000000 7.163542 8.958215 7.311310 4.732406 5.346709 3.454177 6.740883 7.727200 2.177400 3.916144 1.096100 3.438033 2.179958 8.227768 9.005121 4.842258 5.573559 5.596900 4.886774 8.170976 2.503011 5.013530 0.000000 7.831913 9.224377 7.405025 4.736137 5.490806 3.453938 6.871957 7.860954 3.915983 2.178160 3.438350 1.096115 2.179465 8.791921 9.864043 5.530039 4.788663 5.091388 5.794112 7.740916 5.013586 2.504081 4.346349 0.000000 8.264259 10.017012 8.289863 5.470195 6.179566 3.949023 7.680112 8.653330 3.444239 3.444693 2.182765 2.182044 1.095822 9.225224 10.385820 5.963606 5.961385 6.037652 6.048395 8.793570 4.348145 4.348523 2.514373 2.514011 0.000000 2.136400 2.670102 5.043752 6.392215 4.884002 7.282728 4.189595 2.734245 7.640472 8.072095 8.685094 9.068385 9.350867 1.105107 3.252228 6.637986 6.835008 4.872106 4.593222 3.008054 7.316869 8.100612 9.149931 9.788599 10.247457 0.000000 2.063648 3.936090 5.565051 6.083512 4.586197 6.626059 4.467194 3.355956 6.756909 7.385118 7.601272 8.166233 8.267562 1.100534 4.408797 6.419659 6.728871 4.467313 3.993264 3.651908 6.473333 7.598103 7.959546 8.899086 9.061073 1.810343 0.000000 2.133532 3.370039 5.141438 5.892426 4.356311 6.568255 4.056963 2.727987 7.061247 7.091458 7.964342 7.991368 8.395741 1.109209 4.402141 6.424518 6.266707 3.948071 4.191569 2.460594 6.989804 7.044272 8.535740 8.580128 9.238618 1.804793 1.808395 0.000000 3.881330 2.060044 3.987248 6.480204 5.450798 7.820887 4.085924 3.346178 8.269803 8.847741 9.599090 10.103230 10.445366 4.244436 1.100556 6.245392 6.706674 5.989295 5.469607 4.067230 7.726056 8.793007 10.087858 10.927996 11.483111 3.557404 4.980573 4.931308 0.000000 3.582077 2.131981 2.465315 4.963847 4.211319 6.362492 2.865588 2.857052 6.831819 7.453500 8.213026 8.739086 9.078252 4.529783 1.102839 4.586831 5.184367 4.967073 4.343478 3.769296 6.284349 7.437380 8.735336 9.599926 10.141773 4.258663 5.238657 5.210370 1.806464 0.000000 2.645640 2.140325 3.557927 5.432226 4.327067 6.598842 3.286385 2.683576 6.837307 7.730419 8.106741 8.875456 9.046178 3.291479 1.106215 5.184758 5.923213 4.956913 4.054192 3.695696 6.219406 7.865021 8.502037 9.772225 10.044053 2.936852 3.783934 4.215137 1.808045 1.813649 0.000000 1.2955660 0.2294547 0.2150726 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= 179 179 179 179 179 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 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 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= 7503 NPrTT= 38038 LenC2= 6672 LenP2D= 21829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.14D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.323320946259 -691.345494636502 -0.022173690243 -691.531426763024 -0.185932126522 -691.556223705492 -0.024796942468 -691.597792554813 -0.041568849322 -691.599289141071 -0.001496586258 -691.599356266937 -0.000067125866 -691.599372224242 -0.000015957304 -691.599433639364 -0.000061415122 -691.599433193374 0.000000445991 -691.599433898854 -0.000000705480 -691.599433910351 -0.000000011497 -691.599433931380 -0.000000021029 -691.599433932721 -0.000000001341 -691.599433932747 -0.000000000026 -691.599433932751 -0.000000000004 -691.599433933 16 6.890530037357e+02 -3.540183776630e+03 1.196765681945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90802128e-01 -7.30456508e-01 -6.97716533e-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 8 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 1 1 -0.000080877 0.013813722 0.008533074 -0.005900947 -0.016405185 -0.023665396 0.010698889 0.050772835 0.056108744 -0.000173851 0.008502556 0.009511147 -0.007251591 -0.008771156 0.000029655 0.007846429 0.003375249 0.008162470 -0.009045445 -0.045097035 -0.060309533 0.004440674 0.009282235 0.005165338 0.000545268 0.003721710 -0.001318498 0.001090775 -0.003007880 0.000395645 -0.006072431 0.007663960 -0.005310179 -0.003264865 -0.010708830 0.000398575 -0.009262958 -0.002333955 -0.003476568 0.004574641 0.001731257 0.009788870 0.002480545 -0.005662299 -0.002156528 0.000123073 -0.003388320 -0.003490878 0.000925336 -0.001160704 -0.002804699 0.001746251 0.004834056 -0.000273358 0.001515347 0.000973741 0.000831617 -0.002564491 0.004396587 0.000142240 0.002447603 0.005319599 0.000543687 0.003825763 -0.003767852 0.003283445 -0.003176795 0.003402021 -0.001998377 -0.002016211 -0.004683846 0.000405542 -0.005143675 -0.001268446 -0.001725181 0.003844045 -0.006450816 -0.004730356 0.007600983 -0.000914598 -0.004124573 0.003495491 0.003522185 -0.009003417 -0.000105515 -0.005375584 0.005856164 -0.005776865 -0.002280944 0.009936559 0.002635403 -0.000034263 0.005294770 0.060309533 0.012516531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.616265238372 -691.616397231904 -0.000131993533 -691.616397485107 -0.000000253202 -691.616387372493 0.000010112614 -691.616386812162 0.000000560331 -691.616387680673 -0.000000868511 -691.616387662177 0.000000018496 -691.616387687018 -0.000000024841 -691.616387687267 -0.000000000249 -691.616387687348 -0.000000000081 -691.616387687350 -0.000000000003 -691.616387687 11 6.881943132328e+02 -3.506665286421e+03 1.180613261167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 -18.782368 -18.774053 -18.770282 -10.007299 -9.998534 -9.945211 -9.931249 -9.913767 -9.910175 -9.905182 -9.905154 -9.903852 -9.902781 -9.902514 -9.900927 -0.981990 -0.959034 -0.916952 -0.776627 -0.726044 -0.690614 -0.671726 -0.661969 -0.629525 -0.602745 -0.564594 -0.543909 -0.520867 -0.488489 -0.461478 -0.460143 -0.450420 -0.437841 -0.422276 -0.404203 -0.396095 -0.389938 -0.385589 -0.380104 -0.371552 -0.370142 -0.358757 -0.351638 -0.336778 -0.331400 -0.315903 -0.310143 -0.303896 -0.296344 -0.290993 -0.269867 -0.236075 -0.227170 -0.224148 -0.220768 -0.202097 -0.080608 -0.036195 -0.034604 0.048241 0.057000 0.086064 0.092217 0.094300 0.097923 0.111278 0.117457 0.129374 0.130923 0.133877 0.141137 0.148093 0.152064 0.159232 0.160593 0.165322 0.166488 0.172599 0.183686 0.188391 0.197148 0.201151 0.210837 0.227024 0.229874 0.234504 0.243793 0.252095 0.261565 0.269415 0.273551 0.286132 0.290574 0.299724 0.302689 0.312488 0.323386 0.325663 0.334799 0.347609 0.353592 0.360201 0.363401 0.369873 0.378573 0.387515 0.401197 0.408090 0.412256 0.415854 0.436764 0.438906 0.464301 0.466750 0.481204 0.498678 0.501892 0.512429 0.524558 0.556364 0.568406 0.612329 0.620429 0.635324 0.640234 0.662478 0.664696 0.713827 0.726665 0.733441 0.751427 0.769209 0.804620 0.828867 0.850117 0.876365 0.897401 0.900559 0.909688 0.917725 0.924393 0.939771 0.975638 0.990629 1.004224 1.032184 1.043769 1.056182 1.064996 1.086442 1.099097 1.108728 1.126075 1.139636 1.141380 1.159522 1.185812 1.223328 1.229041 1.290660 1.319240 1.337879 1.419928 1.499945 1.644640 1.663505 1.757669 22.320178 22.418860 22.514554 22.533577 22.538656 22.554938 22.566993 22.617899 22.660057 22.675837 22.681511 22.778639 41.503926 41.525528 41.538446 29.117897 29.117627 29.116770 15.959730 15.955463 15.958562 15.958454 15.955720 15.955231 15.956313 15.955622 15.956339 15.955027 15.955029 15.956727 2.390903 2.653193 2.690473 1.474136 1.491912 1.642865 1.602675 1.616658 1.609337 1.597627 1.640355 1.429444 1.452493 1.561076 1.463447 1.106110 1.470523 1.456392 1.089271 1.377035 1.251160 1.476909 1.315253 1.244735 1.367299 1.304279 1.370513 1.307877 1.509929 1.686938 1.492178 1.189283 1.684987 1.474625 1.343873 2.197488 2.202399 2.371401 1.136056 1.399120 2.124416 2.057845 1.379216 1.437937 1.979383 1.884258 1.115442 1.536992 1.365617 1.306480 1.461217 1.544783 1.192180 1.130548 1.240965 1.267466 1.289451 1.555343 1.536882 1.450978 1.343526 1.410967 1.328776 1.516301 1.247248 1.464841 1.688859 1.346952 1.353064 1.310785 1.368970 1.230518 1.539481 1.218220 1.461927 1.458213 1.321606 1.384227 1.644092 1.237239 1.723288 2.054354 1.461761 2.007226 1.690373 1.998764 1.935702 1.802628 1.728320 1.621208 1.646864 1.581043 2.114265 1.907918 1.804653 2.058183 1.888991 1.762900 2.367647 1.759629 2.036080 1.801587 2.097903 2.996357 2.171705 1.905727 2.315991 2.407183 2.464393 2.598955 2.014621 2.066606 2.709565 2.575782 2.714244 2.297902 2.457149 2.581797 2.610593 2.861979 2.826419 2.854775 2.886725 2.887091 2.968542 2.963717 2.981696 3.018081 2.736908 2.936163 3.032819 2.903548 2.788115 2.737422 2.689404 2.618777 2.715924 2.624237 2.691561 2.661382 2.724796 2.852298 2.700025 2.695844 2.781112 2.778560 2.849340 2.810455 2.941937 5.230555 5.232405 5.064787 57.409128 57.410710 57.392605 57.391995 57.406883 57.406321 57.391638 57.405952 57.395484 57.395161 57.377974 57.381800 105.845110 105.845800 105.846667 6.881943132328D+02 PT7183.600S 2018-01-27T16:57:17.000+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 31 O O O 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 H H -0.254033 -0.248689 -0.120118 -0.573981 -0.527909 0.511051 0.150360 -0.098527 -0.432990 -0.415933 -0.228721 -0.233664 -0.248255 -0.516377 -0.526574 0.240473 0.221114 0.271119 0.260133 0.228826 0.242736 0.237549 0.227793 0.227508 0.231637 0.227506 0.239352 0.215936 0.234377 0.212438 0.245864 0.00000 -9.94521 -9.93125 -9.91377 -9.91017 -9.90518 -9.90515 -9.90385 -9.90278 -9.90251 -9.90093 -0.98199 -0.95903 -0.91695 -0.77663 -0.72604 -0.69061 -0.67173 -0.66197 -0.62953 -0.60274 -0.56459 -0.54391 -0.52087 -0.48849 -0.46148 -0.46014 -0.45042 -0.43784 -0.42228 -0.40420 -0.39610 -0.38994 -0.38559 -0.38010 -0.37155 -0.37014 -0.35876 -0.35164 -0.33678 -0.33140 -0.31590 -0.31014 -0.30390 -0.29634 -0.29099 -0.26987 -0.23608 -0.22717 -0.22415 -0.22077 -0.20210 -0.08061 -0.03620 -0.03460 0.04824 0.05700 0.08606 0.09222 0.09430 0.09792 0.11128 0.11746 0.12937 0.13092 0.13388 0.14114 0.14809 0.15206 0.15923 0.16059 0.16532 0.16649 0.17260 0.18369 0.18839 0.19715 0.20115 0.21084 0.22702 0.22987 0.23450 0.24379 0.25209 0.26156 0.26941 0.27355 0.28613 0.29057 0.29972 0.30269 0.31249 0.32339 0.32566 0.33480 0.34761 0.35359 0.36020 0.36340 0.36987 0.37857 0.38752 0.40120 0.40809 0.41226 0.41585 0.43676 0.43891 0.46430 0.46675 0.48120 0.49868 0.50189 0.51243 0.52456 0.55636 0.56841 0.61233 0.62043 0.63532 0.64023 0.66248 0.66470 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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 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 O 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 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0.04733 0.15154 0.01682 1.17456 0.81392 0.75789 0.56084 0.80318 0.83156 0.85142 0.07637 0.11946 0.09564 1.17439 0.81405 0.75152 0.55146 0.87770 0.91776 0.81593 0.17192 0.09972 0.22815 1.17440 0.81405 0.75188 0.55250 0.87049 0.93069 0.80849 0.10950 0.21663 0.19445 1.17442 0.81415 0.75562 0.52089 0.86565 0.93581 0.80052 0.05588 0.14445 0.16248 1.17442 0.81415 0.75578 0.51888 0.87466 0.92129 0.80565 0.13022 0.02471 0.20604 1.17442 0.81418 0.75452 0.53366 0.88182 0.91084 0.81044 0.16311 -0.00431 0.20491 1.17437 0.81431 0.74980 0.66657 0.85731 0.96703 0.80356 0.14146 0.20497 0.11916 1.17435 0.81434 0.74671 0.68326 0.95516 0.83570 0.84275 0.20883 0.13409 0.13859 0.51045 0.25822 0.51177 0.26277 0.50575 0.24352 0.50152 0.21551 0.51104 0.25874 0.51622 0.25147 0.51638 0.25075 0.51632 0.26002 0.51630 0.25995 0.51600 0.25676 0.51135 0.25163 0.51351 0.25283 0.51228 0.27844 0.51425 0.25659 0.51021 0.23430 0.51125 0.26656 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 O 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 H H -0.289692 -0.248280 -0.193286 -0.555419 -0.491324 0.494115 0.178671 -0.084861 -0.402608 -0.423081 -0.229886 -0.225795 -0.243587 -0.498544 -0.533794 0.231333 0.225465 0.250736 0.282968 0.230223 0.232310 0.232875 0.223658 0.223756 0.227236 0.237026 0.233666 0.209287 0.229156 0.255491 0.222184 0.00000 1.79029196e-01 5.39742687e-01 -1.05710542e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4550 1.3719 -2.6869 3.0510 -83.4836 -87.3617 -90.8412 6.3061 -1.9583 6.7322 3.7453 -0.1329 -3.6123 6.3061 -1.9583 6.7322 -2.5648 63.5544 -22.0944 -34.4061 49.9346 -39.2252 11.7492 26.8505 -15.5675 11.5982 -5110.1879 -598.2834 -770.0170 451.7488 -49.9299 348.1805 117.9652 -256.3450 123.3408 -1003.7847 -930.7325 -244.9207 50.2357 -91.4159 137.2395 0 -691.6163877 5.386E-9 2.538E-5 2.7845129,-0.098821,-2.6856918,4.6884232,-1.4559321,5.0052293 C01 [X(C12H16O3)] 0.1790292 0.5397427 -1.0571054 @ 0.000031899 -0.000031275 -0.000032545 0.000014339 0.000061015 0.000055650 0.000021532 -0.000027269 0.000062581 0.000016206 0.000007335 -0.000006429 -0.000013971 -0.000026698 0.000040201 -0.000005864 0.000002575 -0.000008677 -0.000049392 0.000035458 -0.000111252 0.000021694 0.000020830 0.000004820 -0.000001039 -0.000002794 0.000002185 -0.000010013 -0.000000041 -0.000004920 -0.000003186 0.000004532 0.000005338 0.000006297 -0.000001141 0.000008515 0.000010125 0.000008307 0.000003397 -0.000045727 -0.000005447 0.000045007 -0.000020171 -0.000101430 -0.000088667 0.000000596 -0.000003278 0.000006742 -0.000002021 0.000000957 0.000000246 -0.000005572 0.000006913 0.000000114 0.000006812 0.000002045 -0.000001329 0.000012990 0.000007981 0.000001840 -0.000000260 0.000000339 0.000002991 0.000000818 0.000001537 0.000001670 0.000001602 0.000002579 0.000005227 -0.000001857 0.000004658 0.000001480 -0.000001223 0.000002087 0.000004520 0.000012779 0.000002425 -0.000011881 0.000006660 0.000004778 0.000000035 -0.000002726 0.000002930 -0.000005287 0.000002400 -0.000000994 0.000000805 -0.000009030 0.000006077 0.000010680 0.000005302 0.000015011 0.000006942 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,12,9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:31OOO1CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2s7;s6;s6;s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000248322 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:31OOO1CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2s7;s6;s6;s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8114.inp" -scrdir="/scratch/" chk=000248322-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 000248322 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 16 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 1 1 15.9949146 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 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 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 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| 0.000134 0.000042 0.080293 0.031029 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.536984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.2412816148 182 424 182 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,12,9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:31OOO1CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2s7;s6;s6;s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.424718 0.000000 3.506198 2.844259 0.000000 4.305668 5.100585 2.853808 0.000000 2.798026 3.886197 2.445695 1.547392 0.000000 5.158431 6.393098 4.360957 1.521614 2.536260 0.000000 2.412558 2.535610 1.256076 2.567349 1.520004 3.905333 0.000000 1.461283 1.439580 2.450975 3.987410 2.611223 5.146002 1.558806 0.000000 5.534487 7.044230 5.189660 2.556148 3.315211 1.419590 4.685576 5.827797 0.000000 6.020763 7.233920 5.262964 2.559276 3.444390 1.418687 4.790675 5.926972 2.437179 0.000000 6.634029 8.328661 6.572056 3.858833 4.563657 2.464666 6.006298 7.053412 1.412716 2.820071 0.000000 7.046181 8.490763 6.631137 3.861719 4.659160 2.464712 6.089568 7.136344 2.819895 1.413864 2.443364 0.000000 7.320320 8.983240 7.197247 4.374397 5.122746 2.853205 6.611761 7.636123 2.450243 2.450518 1.414751 1.413896 0.000000 1.473125 2.963196 4.809579 5.690667 4.150915 6.431763 3.761849 2.446064 6.774039 7.160473 7.745828 8.087019 8.355788 0.000000 3.008144 1.480495 3.064605 5.412339 4.377814 6.730721 3.057764 2.468237 7.171671 7.779087 8.501647 9.021932 9.347052 3.678915 0.000000 4.593728 5.183960 2.739611 1.105598 2.168748 2.175491 2.782676 4.279149 2.748320 3.398268 4.130308 4.590489 4.887227 6.051616 5.194295 0.000000 4.858316 5.250705 2.799935 1.105406 2.174224 2.174192 2.797210 4.233519 3.438867 2.694466 4.618990 4.094579 4.885002 6.193315 5.701652 1.768359 0.000000 2.923014 4.183692 3.184329 2.203014 1.109849 2.786017 2.151471 2.781858 3.702731 3.267954 4.738621 4.406780 5.035455 4.018376 4.972423 3.100682 2.559001 0.000000 2.464601 4.097106 3.130237 2.209383 1.108425 2.795761 2.132590 2.848475 3.089494 3.870135 4.278534 4.874063 5.046358 3.798826 4.384702 2.558237 3.108412 1.748355 0.000000 2.123156 2.010864 3.031024 4.349460 3.003420 5.418578 2.183237 1.113721 6.266410 5.952146 7.409860 7.145891 7.802266 2.654508 3.358883 4.856381 4.405903 2.772383 3.435565 0.000000 5.256724 6.729622 4.965632 2.756334 3.342887 2.178710 4.520628 5.635785 1.097651 3.432957 2.176528 3.917509 3.442505 6.536643 6.646059 2.569746 3.771972 3.982063 2.893152 6.252276 0.000000 6.135478 7.079213 5.101386 2.761563 3.568087 2.177573 4.712943 5.817304 3.432810 1.097437 3.917470 2.177683 3.442598 7.233389 7.768463 3.704026 2.468969 3.234124 4.248356 5.679255 4.341120 0.000000 7.163541 8.958215 7.311310 4.732406 5.346709 3.454177 6.740883 7.727200 2.177400 3.916145 1.096100 3.438033 2.179957 8.227768 9.005120 4.842258 5.573558 5.596900 4.886774 8.170976 2.503011 5.013530 0.000000 7.831913 9.224378 7.405025 4.736136 5.490806 3.453939 6.871956 7.860954 3.915983 2.178160 3.438351 1.096115 2.179466 8.791921 9.864043 5.530039 4.788663 5.091388 5.794111 7.740917 5.013586 2.504080 4.346349 0.000000 8.264258 10.017012 8.289863 5.470194 6.179566 3.949024 7.680112 8.653330 3.444240 3.444694 2.182765 2.182044 1.095822 9.225224 10.385820 5.963606 5.961385 6.037652 6.048395 8.793571 4.348145 4.348523 2.514373 2.514011 0.000000 2.136400 2.670102 5.043751 6.392215 4.884002 7.282728 4.189595 2.734245 7.640472 8.072095 8.685094 9.068385 9.350867 1.105107 3.252228 6.637985 6.835009 4.872106 4.593222 3.008054 7.316869 8.100612 9.149931 9.788599 10.247457 0.000000 2.063647 3.936090 5.565052 6.083512 4.586197 6.626059 4.467194 3.355956 6.756909 7.385118 7.601271 8.166233 8.267562 1.100534 4.408797 6.419659 6.728871 4.467313 3.993264 3.651909 6.473333 7.598103 7.959546 8.899086 9.061073 1.810343 0.000000 2.133531 3.370039 5.141438 5.892426 4.356311 6.568255 4.056962 2.727986 7.061246 7.091457 7.964341 7.991368 8.395741 1.109208 4.402140 6.424517 6.266707 3.948070 4.191568 2.460595 6.989803 7.044272 8.535739 8.580127 9.238617 1.804793 1.808396 0.000000 3.881330 2.060043 3.987248 6.480205 5.450798 7.820888 4.085925 3.346177 8.269802 8.847741 9.599090 10.103230 10.445366 4.244436 1.100556 6.245392 6.706674 5.989295 5.469607 4.067230 7.726056 8.793007 10.087858 10.927996 11.483111 3.557404 4.980572 4.931308 0.000000 3.582078 2.131981 2.465315 4.963847 4.211318 6.362492 2.865589 2.857052 6.831818 7.453499 8.213026 8.739086 9.078251 4.529784 1.102839 4.586830 5.184367 4.967073 4.343478 3.769296 6.284348 7.437380 8.735335 9.599926 10.141772 4.258663 5.238657 5.210370 1.806464 0.000000 2.645641 2.140324 3.557927 5.432227 4.327067 6.598842 3.286386 2.683576 6.837307 7.730419 8.106741 8.875456 9.046178 3.291479 1.106215 5.184758 5.923213 4.956914 4.054192 3.695696 6.219405 7.865022 8.502037 9.772225 10.044053 2.936852 3.783933 4.215136 1.808045 1.813650 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,11,12,9,10,4,5,6,7,8,3,1,2/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.1/rA:31OOO1CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s2s7;s6;s6;s9;s10;s11s12;s1;s2;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2955658 0.2294547 0.2150726 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= 7503 NPrTT= 38038 LenC2= 6672 LenP2D= 21829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.14D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.350535826887 -691.339559648976 0.010976177910 -691.538470764663 -0.198911115686 -691.544301112504 -0.005830347841 -691.612631980414 -0.068330867910 -691.616051364510 -0.003419384096 -691.616285826094 -0.000234461584 -691.616313894129 -0.000028068035 -691.616316568494 -0.000002674365 -691.616371476695 -0.000054908201 -691.616371620457 -0.000000143762 -691.616371597783 0.000000022673 -691.616371714427 -0.000000116644 -691.616371724449 -0.000000010021 -691.616371724992 -0.000000000543 -691.616371725007 -0.000000000015 -691.616371725005 0.000000000002 -691.616371725 17 6.881944531618e+02 -3.506665478287e+03 1.180613371785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742846. 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= 16653 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= 7.35D-15 1.04D-09 XBig12= 2.12D+02 6.83D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 5.29D+01 2.23D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 1.90D-01 5.95D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 3.37D-05 7.61D-04. 53 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 8.71D-09 1.12D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 6.89D-13 7.46D-08. 1 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.43D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.231 -20.372 114.791 6.816 5.538 120.649 251.988 -55.371 205.303 12.963 18.094 235.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.900S 2018-01-27T17:03:47.000+01:00 -18.78235 -18.77405 -18.77028 -10.00729 -9.99854 -9.94521 -9.93125 -9.91376 -9.91017 -9.90518 -9.90515 -9.90385 -9.90278 -9.90252 -9.90092 -0.98199 -0.95903 -0.91695 -0.77663 -0.72604 -0.69061 -0.67173 -0.66197 -0.62952 -0.60274 -0.56459 -0.54391 -0.52087 -0.48849 -0.46148 -0.46015 -0.45042 -0.43784 -0.42227 -0.40420 -0.39609 -0.38994 -0.38559 -0.38010 -0.37155 -0.37014 -0.35875 -0.35164 -0.33677 -0.33140 -0.31590 -0.31014 -0.30389 -0.29634 -0.29099 -0.26987 -0.23607 -0.22717 -0.22415 -0.22077 -0.20210 -0.08060 -0.03619 -0.03460 0.04825 0.05700 0.08607 0.09222 0.09430 0.09793 0.11129 0.11746 0.12938 0.13092 0.13389 0.14114 0.14808 0.15207 0.15922 0.16059 0.16532 0.16647 0.17260 0.18369 0.18840 0.19715 0.20114 0.21082 0.22702 0.22988 0.23450 0.24380 0.25209 0.26157 0.26941 0.27356 0.28613 0.29060 0.29974 0.30270 0.31248 0.32339 0.32566 0.33479 0.34759 0.35359 0.36021 0.36339 0.36987 0.37857 0.38753 0.40124 0.40809 0.41228 0.41584 0.43674 0.43891 0.46435 0.46675 0.48121 0.49869 0.50187 0.51244 0.52456 0.55638 0.56839 0.61231 0.62043 0.63533 0.64025 0.66243 0.66471 0.71382 0.72667 0.73344 0.75140 0.76922 0.80462 0.82887 0.85013 0.87638 0.89740 0.90057 0.90968 0.91773 0.92440 0.93976 0.97565 0.99064 1.00424 1.03220 1.04375 1.05616 1.06500 1.08644 1.09909 1.10876 1.12606 1.13963 1.14138 1.15953 1.18583 1.22333 1.22905 1.29067 1.31924 1.33788 1.41992 1.49993 1.64464 1.66351 1.75768 22.32018 22.41886 22.51455 22.53358 22.53866 22.55494 22.56700 22.61790 22.66006 22.67584 22.68152 22.77864 41.50393 41.52553 41.53845 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 O 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 H H -0.289767 -0.248295 -0.193285 -0.555426 -0.491299 0.494290 0.178601 -0.084626 -0.402755 -0.423054 -0.229894 -0.225815 -0.243567 -0.498575 -0.533776 0.231311 0.225471 0.250718 0.282960 0.230156 0.232330 0.232869 0.223663 0.223751 0.227231 0.237000 0.233684 0.209288 0.229161 0.255473 0.222177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.289767 -0.248295 -0.193285 -0.098644 0.042380 0.494290 0.178601 0.145530 -0.170425 -0.190185 -0.006231 -0.002064 -0.016336 0.181396 0.173035 0.00000 5.50048936e-04 1.20026741e+00 1.45913641e-02 1.69231102e+02 -2.03724051e+01 1.14791042e+02 6.81590628e+00 5.53769753e+00 1.20648711e+02 -10.7949 -5.5127 0.0007 0.0010 0.0011 6.7863 11.8279 24.4658 45.2277 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 -4.8876 23.4407 45.0961 49.2138 81.4435 104.9623 113.7420 132.5866 149.6804 186.4889 201.2661 240.2081 248.9629 309.4737 329.5908 360.1532 392.5725 403.6203 490.0400 512.7690 550.8192 582.5354 618.2584 700.6497 706.3066 743.3412 759.1644 821.3802 842.4476 853.6333 868.5338 896.3611 919.5171 973.0463 975.5727 989.8327 993.1232 1001.7193 1011.4760 1026.9344 1061.1860 1080.9356 1107.1971 1112.2859 1120.5986 1126.6411 1151.1419 1159.7118 1171.5735 1186.2385 1217.5043 1255.4525 1273.5410 1291.9485 1325.8170 1326.6657 1348.6821 1382.1733 1418.2759 1422.1696 1427.3683 1440.1437 1453.7327 1459.5569 1474.0468 1476.8568 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