Gaussian 09 GINC-KIMIK2029 CBGUSER 000212948 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 1 1 AuxInfo=1/0/N:8,5,6,7,12,11,4,9,13,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,9.3,11.3,12.4/rA:33ON4CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s3;s4;s1s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11386.inp" -scrdir="/scratch/" chk=000212948.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 000212948 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 16 14 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 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 10 13 3 5 6 7 4 8 14 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 10 29 30 11 12 31 13 32 33 1.4108 1.4042 1.5643 1.5124 1.5141 1.5161 1.5416 1.5214 1.1286 1.5355 1.1112 1.1127 1.1067 1.1063 1.1064 1.1039 1.1131 1.1086 1.1062 1.1064 1.1067 1.1067 1.0984 1.0984 1.4781 1.1133 1.1195 1.3702 1.4448 1.0744 1.3673 1.0765 1.0689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 10 3 3 3 5 5 6 2 2 2 4 4 8 3 3 3 9 9 15 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 4 4 4 10 10 29 1 1 9 10 10 12 11 11 13 1 1 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 6 7 6 7 7 4 8 14 8 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 9 11 11 12 31 31 13 32 32 12 33 33 105.6786 111.515 109.6554 109.9014 109.0958 108.7644 107.8269 111.3053 110.9235 104.9385 111.2569 109.3369 108.8522 112.0604 112.6449 110.3796 108.5248 108.6565 104.2181 111.6432 111.8431 111.5727 107.0529 107.2199 107.2315 112.1117 111.9719 111.6936 107.405 107.6734 105.6348 111.553 111.8556 111.6911 107.4712 107.0635 106.9253 109.913 113.8877 113.9644 105.0418 105.5112 107.8261 112.8363 111.0361 109.0061 110.0261 109.0824 104.498 114.4598 110.0555 135.481 106.9082 128.3622 124.6862 107.0163 124.9436 128.0272 110.3341 113.0441 136.6019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 10 10 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 8 8 8 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 4 4 29 29 30 30 1 1 9 9 10 10 31 31 11 11 32 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 11 12 33 4 8 14 4 8 14 4 8 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 15 16 9 15 16 9 15 16 26 27 28 26 27 28 26 27 28 10 29 30 10 29 30 10 29 30 1 11 1 11 1 11 12 31 12 31 13 32 13 32 1 33 1 33 178.5361 -0.8823 0.7457 -177.908 -61.0824 63.3702 -179.2397 59.8623 -175.6851 -58.295 178.224 -57.3234 60.0667 60.2912 -179.7778 -59.6673 -60.9798 58.9513 179.0618 -178.352 -58.421 61.6896 -179.9805 -59.1779 59.0686 -57.5846 63.218 -178.5355 60.3789 -178.8185 -60.5719 -55.9092 64.5032 -175.6873 -178.248 -57.8357 61.9738 63.5753 -176.0123 -56.2028 -123.2293 -0.5108 115.5216 112.5062 -124.7753 -8.7429 -7.7561 114.9624 -129.0052 178.4543 60.9173 -63.3633 -57.0656 -174.6026 61.1168 63.4826 -54.0544 -178.335 66.0312 -58.0285 -172.6207 -58.9932 176.9471 62.3548 -171.7323 64.2079 -50.3843 65.1479 -115.6313 -170.2385 8.9823 -56.1568 123.064 0.6845 178.3504 -178.5605 -0.8946 -0.2108 178.5691 -177.9852 0.7947 -0.3431 177.8536 -179.0735 -0.8767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6727 LenP2D= 22885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00227 0.00251 0.00302 0.00319 0.00410 0.00514 0.01176 0.01630 0.01855 0.01964 0.02112 0.02334 0.03545 0.03956 0.04133 0.04217 0.04682 0.04792 0.04902 0.05143 0.05187 0.05433 0.05609 0.05656 0.05732 0.05801 0.05831 0.05845 0.05914 0.06060 0.06332 0.08106 0.09567 0.11706 0.12831 0.13341 0.14642 0.15281 0.15694 0.15942 0.15993 0.15996 0.15998 0.16001 0.16002 0.16012 0.16021 0.16061 0.16091 0.16121 0.16287 0.16731 0.19411 0.21460 0.22138 0.22485 0.23295 0.25273 0.25586 0.28316 0.29117 0.29803 0.30615 0.30714 0.31151 0.31650 0.31932 0.32053 0.32311 0.32345 0.32558 0.32723 0.32905 0.32942 0.32974 0.33005 0.33022 0.33026 0.33174 0.33265 0.33707 0.33923 0.34417 0.35988 0.36453 0.36720 0.37307 0.37974 0.41786 0.43135 0.48007 0.50785 RFO step: Lambda=-8.21374306D-08. 1 2 0.00122863 0.00000094 0.00000115 0.00000077 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 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.68605 2.67269 3.00197 2.88307 2.89502 2.88776 2.92951 2.90662 2.09357 2.94255 2.08611 2.08872 2.07536 2.08087 2.07789 2.08086 2.07490 2.08007 2.07987 2.07546 2.08101 2.08639 2.08161 2.08754 2.83653 2.08808 2.09243 2.61640 2.74306 2.05736 2.60954 2.05592 2.05305 1.86127 1.94866 1.90215 1.92522 1.91330 1.89728 1.87581 1.95228 1.95617 1.78984 1.94572 1.89906 1.91364 1.94501 1.95892 1.91814 1.86089 1.90657 1.87174 1.91401 1.89594 1.90987 1.91237 1.91947 1.91200 1.89828 1.92460 1.89655 1.92513 1.91884 1.90025 1.90520 1.91681 1.89422 1.92073 1.91457 1.91208 1.87831 1.98471 1.96633 1.86036 1.85963 1.90694 1.97121 1.93996 1.87711 1.89415 1.92408 1.85385 2.02552 1.90261 2.35367 1.87736 2.20012 2.20539 1.86834 2.21213 2.20264 1.91514 2.02069 2.34713 3.08440 -0.00920 0.00591 -3.11630 -0.90050 1.29952 -2.93266 1.21561 -2.86756 -0.81656 -3.01208 -0.81206 1.23894 1.13902 -3.05455 -0.96783 -0.97060 1.11901 -3.07745 -3.01639 -0.92678 1.15994 -3.01530 -0.90220 1.17931 -0.87776 1.23534 -2.96634 1.18145 -2.98864 -0.90713 -0.87137 1.23586 -2.95745 -3.01335 -0.90611 1.18376 1.20028 -2.97567 -0.88580 -2.56011 -0.47428 1.60700 1.51735 -2.68000 -0.59872 -0.59524 1.49059 -2.71132 -3.09590 1.13090 -1.05108 -0.89231 -2.94870 1.15251 1.21175 -0.84464 -3.02662 1.13138 -1.00243 -3.02487 -1.01169 3.13768 1.11524 -3.02900 1.12038 -0.90207 0.83828 -2.36734 2.99755 -0.20806 -1.26200 1.81557 0.00890 3.12474 -3.07186 0.04398 -0.00517 3.12440 -3.12091 0.00866 -0.00056 3.11657 -3.13022 -0.01308 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 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 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00003 -0.00002 0.00001 0.00005 -0.00003 0.00012 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00007 -0.00003 -0.00004 0.00004 0.00005 0.00003 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00007 -0.00014 0.00005 0.00005 0.00008 0.00001 -0.00012 -0.00005 0.00014 -0.00004 0.00005 -0.00007 0.00007 0.00005 -0.00019 0.00013 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00006 0.00000 -0.00001 0.00007 0.00002 -0.00004 -0.00005 -0.00008 0.00005 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00003 0.00007 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00033 -0.00005 0.00000 0.00013 0.00013 0.00023 0.00020 0.00017 0.00027 0.00024 0.00014 0.00024 0.00021 0.00011 0.00013 0.00013 0.00014 0.00016 0.00016 -0.00001 0.00001 0.00001 0.00037 0.00036 0.00036 0.00041 0.00039 0.00040 0.00054 0.00053 0.00053 -0.00076 -0.00083 -0.00078 -0.00076 -0.00082 -0.00077 -0.00089 -0.00095 -0.00091 -0.00058 -0.00082 -0.00073 -0.00054 -0.00078 -0.00069 -0.00066 -0.00090 -0.00081 0.00005 0.00003 0.00005 0.00009 0.00006 0.00008 0.00016 0.00013 0.00015 0.00017 0.00014 0.00014 0.00025 0.00022 0.00022 0.00027 0.00024 0.00025 0.00053 0.00104 0.00057 0.00107 0.00060 0.00110 0.00008 -0.00011 -0.00040 -0.00059 -0.00007 -0.00014 0.00011 0.00004 0.00004 -0.00012 0.00011 -0.00005 -0.00006 -0.00002 -0.00012 -0.00008 0.00002 0.00007 0.00003 -0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00006 0.00001 0.00003 0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00008 -0.00012 0.00023 -0.00016 0.00012 -0.00017 0.00008 0.00038 -0.00003 -0.00025 -0.00007 -0.00011 -0.00018 0.00007 0.00010 -0.00004 -0.00002 0.00008 0.00006 0.00003 0.00013 -0.00007 -0.00007 -0.00008 0.00002 -0.00002 0.00001 0.00008 -0.00001 -0.00008 0.00007 0.00012 0.00001 -0.00007 -0.00008 -0.00004 0.00013 0.00005 0.00004 -0.00008 -0.00008 -0.00008 -0.00010 0.00007 -0.00002 -0.00005 0.00006 0.00005 0.00008 0.00003 -0.00010 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0.00013 -0.00001 -0.00001 0.00007 0.00001 0.00004 0.00006 0.00003 0.00005 0.00003 0.00012 -0.00019 0.00009 -0.00011 0.00017 -0.00009 0.00009 0.00026 -0.00008 -0.00012 -0.00010 -0.00006 -0.00025 0.00014 0.00015 -0.00023 0.00010 0.00009 0.00006 0.00002 0.00011 -0.00006 -0.00007 -0.00007 -0.00001 -0.00004 -0.00005 0.00009 0.00004 -0.00004 0.00004 0.00007 0.00000 -0.00009 -0.00005 0.00002 0.00013 0.00005 0.00011 -0.00005 -0.00012 -0.00013 -0.00018 0.00012 -0.00004 -0.00002 0.00009 0.00004 0.00006 0.00000 -0.00003 0.00000 -0.00005 0.00005 -0.00002 0.00006 -0.00003 0.00000 0.00003 -0.00004 0.00106 0.00047 -0.00046 -0.00026 0.00125 0.00137 0.00138 0.00107 0.00119 0.00119 0.00089 0.00102 0.00102 0.00138 0.00136 0.00136 0.00161 0.00159 0.00159 0.00168 0.00166 0.00166 0.00191 0.00200 0.00190 0.00187 0.00196 0.00186 0.00197 0.00205 0.00195 -0.00193 -0.00197 -0.00189 -0.00224 -0.00228 -0.00221 -0.00216 -0.00220 -0.00213 -0.00055 -0.00092 -0.00062 -0.00088 -0.00125 -0.00094 -0.00066 -0.00103 -0.00073 0.00026 0.00021 0.00025 0.00049 0.00044 0.00049 0.00025 0.00020 0.00024 -0.00003 0.00003 -0.00006 0.00009 0.00016 0.00007 0.00006 0.00012 0.00004 -0.00083 -0.00005 -0.00082 -0.00003 -0.00073 0.00006 -0.00030 -0.00030 -0.00105 -0.00106 0.00001 0.00019 0.00002 0.00019 0.00028 0.00003 0.00011 -0.00014 2.68599 2.67268 3.00176 2.88298 2.89502 2.88781 2.92956 2.90666 2.09350 2.94263 2.08608 2.08871 2.07536 2.08087 2.07785 2.08083 2.07489 2.08008 2.07986 2.07546 2.08099 2.08639 2.08165 2.08756 2.83666 2.08807 2.09242 2.61646 2.74307 2.05740 2.60960 2.05595 2.05310 1.86130 1.94878 1.90196 1.92531 1.91319 1.89745 1.87572 1.95237 1.95643 1.78975 1.94560 1.89896 1.91359 1.94476 1.95906 1.91829 1.86066 1.90667 1.87183 1.91408 1.89596 1.90998 1.91231 1.91940 1.91193 1.89827 1.92456 1.89651 1.92522 1.91888 1.90021 1.90524 1.91688 1.89422 1.92065 1.91452 1.91210 1.87844 1.98475 1.96644 1.86031 1.85951 1.90681 1.97103 1.94008 1.87707 1.89414 1.92418 1.85389 2.02558 1.90261 2.35364 1.87736 2.20007 2.20545 1.86832 2.21220 2.20260 1.91514 2.02072 2.34709 3.08546 -0.00873 0.00545 -3.11656 -0.89924 1.30089 -2.93128 1.21668 -2.86637 -0.81536 -3.01118 -0.81104 1.23996 1.14041 -3.05319 -0.96647 -0.96898 1.12061 -3.07586 -3.01471 -0.92512 1.16160 -3.01338 -0.90020 1.18121 -0.87589 1.23730 -2.96448 1.18342 -2.98658 -0.90517 -0.87330 1.23390 -2.95934 -3.01559 -0.90839 1.18155 1.19812 -2.97787 -0.88792 -2.56067 -0.47520 1.60638 1.51647 -2.68125 -0.59967 -0.59591 1.48956 -2.71205 -3.09564 1.13111 -1.05083 -0.89182 -2.94826 1.15299 1.21200 -0.84444 -3.02637 1.13135 -1.00240 -3.02493 -1.01160 3.13784 1.11531 -3.02894 1.12050 -0.90203 0.83745 -2.36738 2.99674 -0.20809 -1.26273 1.81563 0.00860 3.12444 -3.07291 0.04292 -0.00516 3.12458 -3.12089 0.00885 -0.00028 3.11660 -3.13011 -0.01322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.004977 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.080224e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 10 13 3 5 6 7 4 8 14 9 15 16 17 18 19 20 21 22 23 24 25 26 27 28 10 29 30 11 12 31 13 32 33 1.4214 1.4143 1.5886 1.5257 1.532 1.5281 1.5502 1.5381 1.1079 1.5571 1.1039 1.1053 1.0982 1.1011 1.0996 1.1011 1.098 1.1007 1.1006 1.0983 1.1012 1.1041 1.1015 1.1047 1.501 1.105 1.1073 1.3845 1.4516 1.0887 1.3809 1.0879 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A57 A58 A59 A60 A61 10 3 3 3 5 5 6 2 2 2 4 4 8 3 3 3 9 9 15 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 3 3 3 26 26 27 4 4 4 10 10 29 1 1 9 10 10 12 11 11 13 1 1 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 6 7 6 7 7 4 8 14 8 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 9 11 11 12 31 31 13 32 32 12 33 33 106.6431 111.65 108.9851 110.3071 109.6239 108.706 107.4763 111.8574 112.0804 102.5501 111.4814 108.8083 109.6436 111.441 112.2377 109.9015 106.621 109.2383 107.2428 109.6648 108.6293 109.4273 109.5705 109.9773 109.5498 108.7635 110.2716 108.6644 110.3019 109.9416 108.8765 109.16 109.8252 108.5306 110.0499 109.6968 109.5541 107.6194 113.7153 112.6625 106.5908 106.549 109.2596 112.9418 111.1515 107.5505 108.5271 110.2418 106.2177 116.0537 109.0118 134.8554 107.5647 126.0574 126.3597 107.0483 126.746 126.2018 109.7294 115.7769 134.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 10 10 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 8 8 8 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 4 4 29 29 30 30 1 1 9 9 10 10 31 31 11 11 32 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 10 10 13 13 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 11 12 33 4 8 14 4 8 14 4 8 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 15 16 9 15 16 9 15 16 26 27 28 26 27 28 26 27 28 10 29 30 10 29 30 10 29 30 1 11 1 11 1 11 12 31 12 31 13 32 13 32 1 33 1 176.7232 -0.5272 0.3388 -178.5508 -51.5946 74.4571 -168.0292 69.6493 -164.299 -46.7853 -172.5793 -46.5276 70.9861 65.2613 -175.0129 -55.4524 -55.611 64.1147 -176.3248 -172.8265 -53.1008 66.4597 -172.7637 -51.692 67.5696 -50.2918 70.7799 -169.9585 67.6921 -171.2362 -51.9746 -49.9258 70.8096 -169.4494 -172.652 -51.9166 67.8245 68.7711 -170.4934 -50.7524 -146.6838 -27.1743 92.0742 86.9377 -153.5529 -34.3044 -34.105 85.4045 -155.347 -177.3818 64.7957 -60.2225 -51.1255 -168.948 66.0338 69.4284 -48.3941 -173.4123 64.8233 -57.4349 -173.3123 -57.9658 179.776 63.8986 -173.5489 64.1928 -51.6846 48.0298 -135.6384 171.747 -11.9212 -72.3072 104.0246 0.51 179.0344 -176.0046 2.5198 -0.2965 179.0147 -178.8152 0.496 -0.0322 178.5663 -179.3482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 162.12379999999996 AuxInfo=1/0/N:8,5,6,7,12,11,4,9,13,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,9.3,11.3,12.4/rA:33ON4CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s3;s4;s1s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029063 0.000000 3.780051 1.564258 0.000000 3.031508 2.564345 1.541620 0.000000 4.800316 1.512416 2.543542 3.043938 0.000000 3.088705 1.514134 2.516517 2.995975 2.465430 0.000000 5.228630 1.516072 2.521890 3.893576 2.461919 2.448795 0.000000 5.228227 2.541919 1.521398 2.528222 3.048661 3.865474 2.957657 0.000000 2.429427 3.693243 2.551922 1.535457 4.467064 3.700556 4.879421 3.564899 0.000000 1.410841 3.804941 3.088954 2.510775 4.825089 3.267416 4.865912 4.412875 1.478088 0.000000 2.278994 4.417738 3.796152 3.661991 5.675030 3.764974 5.137527 5.059800 2.636352 1.370209 0.000000 2.275015 4.976317 4.756792 4.599369 6.165349 3.917785 5.665802 6.159008 3.733563 2.261979 1.444825 0.000000 1.404241 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4.218002 2.543817 2.285693 3.745047 1.768301 0.000000 5.603017 2.876435 2.212570 2.886808 2.957643 4.332731 3.233577 1.104676 3.910621 4.942954 5.831322 6.895203 6.750922 3.114284 3.728235 2.546355 3.447629 3.867079 2.256331 5.004452 4.618509 4.764068 3.653556 2.714898 4.195026 1.770332 1.799014 0.000000 3.392495 4.346360 2.811832 2.210723 5.042186 4.858619 5.310176 3.074141 1.104967 2.127927 2.837278 4.188224 4.400888 2.809049 3.085653 2.568508 4.861991 6.100098 5.051906 5.919175 4.488157 4.928675 5.175175 5.502412 6.288480 2.379760 3.867212 3.713024 0.000000 2.862813 4.710006 3.501843 2.165760 5.090341 4.910026 6.009538 4.206094 1.107265 2.151554 3.274167 4.285316 4.073077 3.679960 2.474013 2.433821 4.539094 6.110382 5.283334 5.866131 4.189686 5.206489 6.078550 6.326816 6.828017 3.783145 5.166216 4.591142 1.769294 0.000000 3.337350 5.731941 4.456270 4.348461 6.900306 5.665276 6.405722 5.004978 3.089823 2.208319 1.088708 2.272912 3.329493 3.680729 4.836677 5.144846 6.822532 7.787556 7.183809 6.737607 5.345523 5.195299 5.826435 6.897782 7.263024 4.453122 5.326091 5.973620 2.855799 3.695029 0.000000 3.336936 6.565656 5.825614 5.763996 7.824313 5.841483 7.214682 6.841938 4.810158 3.339946 2.276020 1.087948 2.205726 4.886095 5.761314 6.782230 7.683037 8.470862 8.436652 6.702282 5.456046 5.147606 6.574750 8.020889 7.759776 6.631081 7.076095 7.825974 5.110358 5.303097 2.747907 0.000000 2.125336 5.556530 5.322419 4.990384 6.509855 4.404699 6.517145 6.739776 4.574078 3.276804 3.357186 2.278075 1.086429 4.686599 4.460499 6.013382 6.144868 6.979261 7.363328 5.015675 3.729180 4.036167 6.232921 7.463215 6.804487 6.847853 7.184355 7.499304 5.394333 4.886614 4.391844 2.786634 0.000000 1.3164871 0.4689776 0.4222183 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6673 LenP2D= 22533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -559.868640190410 -559.926619862523 -0.057979672113 -560.085854287118 -0.159234424596 -560.099103857385 -0.013249570267 -560.115677725364 -0.016573867979 -560.117100224021 -0.001422498658 -560.117136902351 -0.000036678330 -560.117140817496 -0.000003915144 -560.117038807668 0.000102009828 -560.117038982956 -0.000000175288 -560.117039189437 -0.000000206481 -560.117039419183 -0.000000229746 -560.117039424484 -0.000000005301 -560.117039424735 -0.000000000251 -560.117039424783 -0.000000000048 -560.117039424772 0.000000000011 -560.117039425 16 5.574900391811e+02 -3.041437986272e+03 1.046250169642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99955601e+00 -6.81090848e-02 6.95247431e-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 32 33 8 7 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 1 1 1 1 0.003031174 0.003378594 0.001278416 -0.003417042 -0.008950827 0.004999343 0.007694756 0.005734513 0.004897910 -0.005538055 0.002891043 -0.014548369 -0.014870008 0.001368699 -0.016244369 0.018662770 -0.016029360 -0.006847222 -0.010946138 0.000015767 0.018798599 -0.003979458 0.012847235 0.006287708 0.011119644 0.017264707 -0.009384162 -0.003936543 0.007684062 -0.006668693 0.004005046 -0.007064749 0.002729042 0.002724574 0.002331667 0.007534876 -0.003496251 -0.005429327 -0.007573843 -0.009428151 -0.004050578 -0.008913687 0.002631524 0.002922912 0.003290001 0.000038036 -0.002539822 0.004724211 0.002476464 -0.000197063 0.005963443 0.005349536 0.000614805 0.005211795 0.004511213 -0.002137424 0.003799415 -0.005925174 0.004787810 0.001279857 -0.007927014 0.002703807 0.007057248 -0.005675928 0.004868191 -0.000056230 0.002628296 0.000666144 -0.006090437 0.003576595 -0.002485417 -0.005139770 0.003481810 0.000770669 -0.006423921 0.002328210 -0.003244054 -0.001103679 -0.000365675 -0.000023344 0.003068769 -0.001375157 -0.000802853 -0.003868027 -0.002258697 -0.005010498 -0.000505601 -0.004322492 -0.001789348 0.005420931 0.000927041 0.008674769 0.005739372 0.004483969 -0.006325565 0.003916059 0.003791125 -0.013445167 -0.002628986 0.018798599 0.006725669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.126990245021 -560.127012357488 -0.000022112466 -560.127011124501 0.000001232987 -560.127012652650 -0.000001528149 -560.127012671164 -0.000000018514 -560.127012674583 -0.000000003419 -560.127012674822 -0.000000000239 -560.127012674853 -0.000000000031 -560.127012674851 0.000000000002 -560.127012675 9 5.572154520280e+02 -3.003053016406e+03 1.027396037793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.933454 -14.279030 -10.109654 -10.097367 -10.096458 -10.091585 -10.066161 -10.054040 -10.046939 -10.039640 -10.037735 -10.011584 -10.009317 -1.117063 -1.076254 -0.888594 -0.837541 -0.832836 -0.831134 -0.823368 -0.770407 -0.758486 -0.713527 -0.677224 -0.645441 -0.628814 -0.613346 -0.610950 -0.597970 -0.578535 -0.564590 -0.548257 -0.531470 -0.527978 -0.517425 -0.512941 -0.511726 -0.508048 -0.498690 -0.492260 -0.485824 -0.474708 -0.468721 -0.462316 -0.454783 -0.441054 -0.440068 -0.422752 -0.352482 -0.307633 -0.141431 -0.128612 -0.092657 -0.082852 -0.081512 -0.080807 -0.074964 -0.052221 -0.049167 -0.046059 -0.031240 -0.025828 -0.019396 -0.011939 -0.006448 0.000101 0.007089 0.012002 0.015361 0.021496 0.028303 0.035225 0.042487 0.044423 0.048529 0.055000 0.060385 0.072607 0.080183 0.084797 0.092727 0.112833 0.119043 0.127253 0.139259 0.145529 0.150956 0.154615 0.167126 0.171045 0.177597 0.191822 0.194006 0.202014 0.205719 0.215707 0.219664 0.233200 0.241404 0.253942 0.264736 0.272297 0.275873 0.277956 0.279815 0.307744 0.328314 0.333332 0.344657 0.366156 0.375496 0.395247 0.401829 0.428299 0.453213 0.470747 0.497734 0.524575 0.542990 0.556015 0.600914 0.658494 0.669607 0.689099 0.702086 0.747516 0.756613 0.769656 0.777538 0.781251 0.808488 0.825238 0.843277 0.873366 0.885852 0.921802 0.941164 0.953242 0.960446 0.983085 1.001828 1.009050 1.017141 1.033749 1.047431 1.056903 1.076825 1.092596 1.102988 1.126480 1.144716 1.188207 1.234609 1.280572 1.308553 1.405889 1.631552 22.256007 22.319191 22.335498 22.411718 22.415765 22.426832 22.473267 22.501430 22.505200 22.553135 22.616206 31.299940 41.407868 29.116166 22.050389 15.959420 15.955916 15.955930 15.955735 15.956306 15.956763 15.956970 15.955657 15.956719 15.955114 15.955738 2.485047 1.775835 1.396135 1.565640 1.575726 1.465118 1.541664 1.644720 1.457763 1.524341 1.376305 1.615485 1.117341 1.285947 1.262738 1.549452 1.128499 1.041568 1.038013 1.119010 1.133075 1.194227 1.233041 1.157375 1.166347 1.422909 1.218708 1.377517 1.369772 1.277852 1.281304 1.440412 1.491354 1.342241 2.007805 1.565844 1.274772 1.790742 1.750045 1.623596 1.534679 1.625722 1.630789 1.597261 1.295486 1.318711 1.093715 1.093000 1.239629 1.062969 1.110718 1.075954 1.629458 1.443535 1.276122 1.386441 1.507824 1.316536 1.272043 1.217802 1.264631 1.696406 1.342108 1.328444 1.382485 1.402152 1.306818 1.482583 1.362541 1.363125 1.246219 1.274952 1.501382 1.708118 1.488344 1.454496 1.596954 1.595623 1.648085 1.533759 1.469335 1.528396 1.400267 1.623268 1.890160 1.746855 1.979165 1.710211 1.975645 1.764850 1.569795 1.824296 1.746941 1.906667 1.873062 1.728656 1.795699 1.991236 1.773667 2.294394 1.714670 1.728211 2.541248 2.290612 2.550511 2.460100 2.762183 2.356362 2.643261 2.658701 2.643103 2.619248 2.854938 3.005826 3.009704 2.930641 2.801701 2.803981 2.932826 2.918057 2.956293 2.727294 2.732866 2.720507 2.998709 2.634618 2.732020 2.679669 2.707734 2.716504 2.656506 2.689959 2.677853 2.677309 2.642494 2.629256 2.642863 2.761603 2.776393 3.091912 2.837789 2.910993 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0.00584 0.00880 -0.01454 -0.00994 -0.00265 0.01048 -0.00907 0.05121 0.01752 -0.06058 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85930 0.95289 0.90670 1.18522 1.02274 1.21063 0.39400 0.20278 0.41383 1.15951 0.83080 0.83164 0.78657 0.99152 0.99443 0.98453 0.18357 0.20357 0.16389 1.17450 0.81393 0.73789 0.57550 0.80502 0.79989 0.93290 0.04383 0.00176 0.08965 1.17427 0.81419 0.72203 0.65873 0.87173 0.93865 0.85722 0.09999 0.20536 0.09332 1.17428 0.81423 0.73740 0.71289 0.85857 0.97887 0.83840 0.12606 0.21038 0.11201 1.17430 0.81419 0.73769 0.71574 0.92991 0.75122 0.99038 0.16281 0.07183 0.21557 1.17430 0.81422 0.73831 0.71187 0.91490 0.98515 0.77124 0.17678 0.20725 0.07841 1.17419 0.81431 0.72091 0.72719 0.93027 0.86695 0.93273 0.21758 0.13185 0.21016 1.17423 0.81419 0.72084 0.68172 0.84231 0.90282 0.94295 0.07505 0.15020 0.23712 1.17445 0.81404 0.76761 0.33704 0.91400 0.73661 0.87083 0.05380 -0.11517 0.07155 1.17434 0.81420 0.74892 0.54866 0.84854 0.92045 0.86433 0.14731 0.15845 0.19397 1.17438 0.81425 0.75702 0.48476 0.87803 0.87696 0.86810 0.19972 0.00113 0.18396 1.17448 0.81416 0.77351 0.46758 0.78695 0.90966 0.83952 0.13849 0.12305 0.14598 0.51238 0.21303 0.51285 0.26553 0.51237 0.23871 0.50920 0.21126 0.50712 0.23191 0.50863 0.22525 0.50782 0.23288 0.50630 0.20185 0.50739 0.22778 0.50805 0.21927 0.50934 0.21186 0.50750 0.22916 0.50418 0.23323 0.51107 0.23591 0.50804 0.26317 0.50985 0.25302 0.50603 0.23121 0.50946 0.21708 0.50745 0.22062 0.50824 0.22078 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 32 33 O N 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 H H H H -0.280477 -0.130021 0.025123 -0.435487 -0.563094 -0.563645 -0.572424 -0.726130 -0.541428 0.375241 -0.419180 -0.238313 -0.173362 0.274588 0.221622 0.248920 0.279537 0.260970 0.266113 0.259297 0.291846 0.264822 0.272682 0.278799 0.263349 0.262590 0.253015 0.228794 0.237132 0.262755 0.273451 0.271930 0.270985 1.00000 -3.29945522e+00 -1.49277423e-01 5.64619595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3864 -0.3794 1.4351 8.5167 -42.2164 -63.6112 -71.7598 1.3542 0.7627 -1.1226 16.9794 -4.4154 -12.5640 1.3542 0.7627 -1.1226 -28.3439 -6.5125 8.2901 14.8055 -19.2436 25.7810 1.2791 4.7564 1.3676 -0.3553 -2159.6956 -718.5747 -438.5635 106.2146 114.5472 93.3899 26.4836 43.6689 6.5243 -465.7694 -442.6295 -203.8226 -5.2631 14.2040 44.3294 0 -560.1270127 4.399E-9 1.818E-5 12.6237875,-3.2827577,-9.3410298,1.0067856,0.5670685,-0.8346348 C01 [X(C11H20N1O1)] -2.8266232 -0.1023531 0.6161074 @ 0.000022440 0.000027834 -0.000016689 0.000007017 0.000046235 -0.000025343 -0.000039682 -0.000074443 -0.000008592 -0.000028339 0.000005289 -0.000028974 0.000042953 -0.000011531 0.000023668 -0.000007232 0.000008235 0.000003952 0.000015334 -0.000008125 -0.000001345 0.000057137 0.000004030 -0.000014527 -0.000013308 0.000007947 0.000042782 0.000008370 -0.000042636 -0.000032071 -0.000005357 -0.000006088 0.000027745 0.000004415 0.000001372 0.000003797 -0.000029650 -0.000006430 0.000020399 -0.000018216 -0.000001344 -0.000008032 0.000014977 0.000008303 0.000003087 0.000014308 0.000008577 -0.000000738 -0.000004816 -0.000001436 -0.000014225 -0.000012147 0.000010157 -0.000009307 0.000001568 -0.000017491 -0.000022301 -0.000004093 0.000010717 -0.000001756 0.000007520 0.000001357 0.000010333 -0.000003781 0.000000707 0.000009000 -0.000010181 -0.000002923 0.000005863 0.000006493 0.000012343 0.000013160 -0.000005294 0.000013618 0.000001878 -0.000011649 0.000010349 -0.000002609 -0.000011150 0.000012308 0.000009735 -0.000000649 0.000017494 0.000008054 0.000001401 -0.000007731 0.000004958 -0.000007205 -0.000008696 -0.000013898 0.000016484 0.000003665 -0.000009861 -0.000004901 -0.000008060 0.000014713 -0.000002768 -0.000013605 0.000007144 162.12379999999996 AuxInfo=1/0/N:8,5,6,7,12,11,4,9,13,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,9.3,11.3,12.4/rA:33ON4CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s3;s4;s1s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000212948 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 1 1 AuxInfo=1/0/N:8,5,6,7,12,11,4,9,13,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,9.3,11.3,12.4/rA:33ON4CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s3;s4;s1s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12208.inp" -scrdir="/scratch/" chk=000212948-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 000212948 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 16 14 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 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000444 0.000071 0.074528 0.020620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.624863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.3144902578 170 392 170 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 0 162.12379999999996 AuxInfo=1/0/N:8,5,6,7,12,11,4,9,13,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,9.3,11.3,12.4/rA:33ON4CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s3;s4;s1s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.155662 0.000000 3.547799 1.588577 0.000000 2.950112 2.600094 1.550232 0.000000 5.024834 1.525652 2.576725 2.998543 0.000000 3.470669 1.531980 2.540471 3.133129 2.498899 0.000000 5.340679 1.528135 2.558075 3.934757 2.481577 2.467440 0.000000 4.907306 2.593526 1.538118 2.552525 3.226459 3.899816 2.923878 0.000000 2.479439 3.898029 2.567615 1.557130 4.534570 4.164359 5.084106 3.335323 0.000000 1.421396 4.205591 3.103859 2.549484 5.159612 3.997652 5.279624 4.153280 1.501027 0.000000 2.284621 5.149153 4.035299 3.813964 6.295350 4.870748 5.967604 4.896993 2.664894 1.384537 0.000000 2.286013 5.654443 4.873480 4.704090 6.845986 4.983572 6.440896 5.958861 3.779837 2.288447 1.451563 0.000000 1.414326 5.114978 4.611961 4.282052 6.154932 4.201265 6.081060 5.936413 3.671818 2.274254 2.278000 1.380911 0.000000 3.113255 2.125040 1.107870 2.176701 3.450064 2.557501 2.789526 2.176895 2.610932 2.613371 3.257562 4.011512 3.918293 0.000000 2.580532 2.662348 2.217468 1.103920 2.881309 2.731090 4.161344 3.481212 2.150968 2.742301 4.091902 4.684279 3.952830 2.716376 0.000000 3.951774 3.115236 2.188941 1.105302 3.038694 3.926668 4.379541 2.621057 2.186445 3.485504 4.733064 5.721878 5.320231 3.062058 1.778680 0.000000 4.611403 2.159030 2.851051 2.675032 1.098233 2.696820 3.438694 3.713054 4.189617 4.874302 6.135626 6.654501 5.839049 3.729228 2.265589 2.644832 0.000000 5.743040 2.147895 3.522406 4.041015 1.101147 2.752745 2.641069 4.152022 5.555613 6.043092 7.133839 7.537815 6.761573 4.256693 3.781223 4.123349 1.796887 0.000000 5.707127 2.156995 2.767072 3.234775 1.099573 3.454328 2.764562 2.860094 4.746003 5.600632 6.717468 7.450646 6.896691 3.779326 3.422443 2.961460 1.800088 1.797751 0.000000 4.371294 2.155163 3.496468 4.061650 2.644009 1.101144 2.749071 4.726643 5.196127 5.046807 5.914882 5.897854 5.007417 3.612173 3.535623 4.722474 2.891586 2.439763 3.683324 0.000000 2.669480 2.172126 2.701885 2.712980 2.833902 1.097987 3.431636 4.204804 3.613280 3.417729 4.444133 4.518172 3.558452 2.754905 2.010436 3.560264 2.589602 3.259620 3.798254 1.804741 0.000000 3.393459 2.153571 2.813104 3.621024 3.442044 1.100725 2.613381 4.109900 4.339213 3.857264 4.438397 4.413262 3.801851 2.381175 3.387570 4.551669 3.742191 3.689847 4.280969 1.803022 1.788629 0.000000 5.191910 2.156521 2.695018 4.188917 3.436155 2.763302 1.100621 3.035345 5.053265 5.025479 5.473024 5.907948 5.737038 2.495963 4.514096 4.796174 4.282397 3.687860 3.718676 3.230297 3.709518 2.453701 0.000000 6.105873 2.163294 2.878742 4.240021 2.650577 3.428368 1.098284 2.671843 5.433855 5.867687 6.581218 7.226265 6.948607 3.331638 4.639172 4.438517 3.699674 2.856747 2.479560 3.690856 4.291860 3.670945 1.801788 0.000000 5.881060 2.148843 3.502935 4.738318 2.764786 2.600388 1.101223 3.997497 5.950314 6.041072 6.735177 7.026056 6.531517 3.695814 4.754919 5.189258 3.715832 2.467801 3.224408 2.424472 3.658928 2.788970 1.800297 1.796809 0.000000 4.924995 3.530915 2.147753 2.690068 4.162044 4.673867 3.965478 1.104073 2.971236 3.907167 4.533113 5.772653 5.934764 2.542293 3.766411 2.689078 4.462295 5.155796 3.784696 5.600374 4.803162 4.798120 3.917314 3.747334 5.052137 0.000000 5.535991 2.927001 2.223077 3.528509 3.748206 4.206987 2.668046 1.101541 4.210138 4.788460 5.310804 6.301287 6.392747 2.499538 4.384752 3.709597 4.446781 4.488269 3.385132 4.959407 4.733661 4.218003 2.543817 2.285694 3.745047 1.768300 0.000000 5.603017 2.876436 2.212571 2.886809 2.957643 4.332731 3.233578 1.104676 3.910621 4.942954 5.831322 6.895203 6.750922 3.114284 3.728235 2.546356 3.447629 3.867079 2.256331 5.004453 4.618510 4.764068 3.653557 2.714898 4.195026 1.770332 1.799015 0.000000 3.392495 4.346360 2.811832 2.210723 5.042186 4.858620 5.310176 3.074141 1.104966 2.127926 2.837278 4.188224 4.400888 2.809050 3.085653 2.568508 4.861991 6.100098 5.051906 5.919175 4.488156 4.928675 5.175175 5.502412 6.288479 2.379761 3.867212 3.713024 0.000000 2.862814 4.710007 3.501843 2.165760 5.090342 4.910027 6.009539 4.206095 1.107265 2.151554 3.274167 4.285316 4.073077 3.679961 2.474014 2.433821 4.539095 6.110383 5.283335 5.866131 4.189687 5.206490 6.078550 6.326817 6.828017 3.783145 5.166216 4.591142 1.769293 0.000000 3.337350 5.731941 4.456269 4.348461 6.900306 5.665277 6.405722 5.004978 3.089823 2.208319 1.088709 2.272912 3.329493 3.680729 4.836677 5.144846 6.822532 7.787556 7.183809 6.737606 5.345522 5.195299 5.826435 6.897782 7.263023 4.453121 5.326090 5.973620 2.855799 3.695029 0.000000 3.336935 6.565656 5.825613 5.763996 7.824312 5.841483 7.214681 6.841938 4.810158 3.339946 2.276020 1.087948 2.205726 4.886094 5.761313 6.782229 7.683036 8.470862 8.436652 6.702281 5.456045 5.147605 6.574750 8.020889 7.759775 6.631080 7.076094 7.825973 5.110357 5.303096 2.747907 0.000000 2.125336 5.556531 5.322419 4.990385 6.509856 4.404699 6.517146 6.739777 4.574079 3.276805 3.357187 2.278075 1.086429 4.686599 4.460500 6.013382 6.144868 6.979262 7.363329 5.015675 3.729180 4.036167 6.232921 7.463216 6.804487 6.847854 7.184355 7.499305 5.394334 4.886615 4.391845 2.786633 0.000000 C11H20NO(1+) 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 0 0 162.12379999999996 AuxInfo=1/0/N:8,5,6,7,12,11,4,9,13,3,10,2,1/E:(2,3,4)/CRV:5.3,6.3,9.3,11.3,12.4/rA:33ON4CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s3;s4;s1s9;s10;s11;s1s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3164871 0.4689775 0.4222182 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= 7021 NPrTT= 34786 LenC2= 6673 LenP2D= 22533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.62D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -559.876659364523 -559.925440148716 -0.048780784193 -560.093062356758 -0.167622208041 -560.094898438663 -0.001836081905 -560.124876922073 -0.029978483411 -560.126892655320 -0.002015733246 -560.126990617966 -0.000097962646 -560.126996054012 -0.000005436046 -560.127035104713 -0.000039050701 -560.127035427006 -0.000000322293 -560.127035380776 0.000000046230 -560.127035564551 -0.000000183775 -560.127035575050 -0.000000010499 -560.127035575339 -0.000000000289 -560.127035575416 -0.000000000078 -560.127035575429 -0.000000000013 -560.127035575 16 5.572154062705e+02 -3.003053079798e+03 1.027396147695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 1.42D+02 6.00D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 3.31D+01 1.94D+00. 99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 8.29D-02 3.85D-02. 99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 1.40D-05 3.68D-04. 43 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 1.46D-09 4.80D-06. 3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 9.83D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.842 -7.254 122.491 11.248 3.012 104.387 194.430 -15.279 212.522 33.139 13.618 191.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1791.300S 2017-11-17T20:32:05.000+01:00 -18.93345 -14.27903 -10.10966 -10.09737 -10.09646 -10.09159 -10.06614 -10.05404 -10.04693 -10.03965 -10.03773 -10.01158 -10.00932 -1.11706 -1.07626 -0.88859 -0.83754 -0.83284 -0.83114 -0.82337 -0.77040 -0.75849 -0.71352 -0.67722 -0.64544 -0.62882 -0.61335 -0.61095 -0.59797 -0.57853 -0.56459 -0.54826 -0.53147 -0.52798 -0.51743 -0.51294 -0.51173 -0.50805 -0.49869 -0.49226 -0.48583 -0.47471 -0.46872 -0.46231 -0.45478 -0.44105 -0.44007 -0.42275 -0.35248 -0.30762 -0.14143 -0.12862 -0.09265 -0.08284 -0.08151 -0.08080 -0.07496 -0.05221 -0.04917 -0.04606 -0.03125 -0.02583 -0.01941 -0.01194 -0.00646 0.00010 0.00709 0.01201 0.01536 0.02151 0.02830 0.03523 0.04249 0.04444 0.04853 0.05501 0.06040 0.07261 0.08018 0.08479 0.09274 0.11283 0.11904 0.12726 0.13924 0.14553 0.15095 0.15461 0.16713 0.17105 0.17759 0.19183 0.19401 0.20201 0.20573 0.21571 0.21972 0.23321 0.24144 0.25393 0.26474 0.27230 0.27584 0.27799 0.27980 0.30773 0.32834 0.33336 0.34463 0.36617 0.37550 0.39523 0.40185 0.42831 0.45320 0.47076 0.49781 0.52457 0.54296 0.55604 0.60091 0.65855 0.66962 0.68908 0.70211 0.74752 0.75660 0.76966 0.77753 0.78124 0.80849 0.82523 0.84328 0.87337 0.88585 0.92180 0.94116 0.95324 0.96045 0.98309 1.00183 1.00906 1.01714 1.03375 1.04743 1.05691 1.07684 1.09259 1.10299 1.12648 1.14471 1.18822 1.23463 1.28060 1.30856 1.40589 1.63155 22.25601 22.31919 22.33551 22.41172 22.41576 22.42683 22.47327 22.50143 22.50521 22.55314 22.61621 31.29994 41.40787 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 32 33 O N 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 H H H H -0.280551 -0.129866 0.024971 -0.435325 -0.563289 -0.563673 -0.572546 -0.726165 -0.541374 0.375267 -0.419113 -0.238319 -0.173150 0.274564 0.221594 0.248893 0.279594 0.260997 0.266165 0.259314 0.291824 0.264826 0.272706 0.278823 0.263391 0.262601 0.253038 0.228816 0.237105 0.262736 0.273394 0.271944 0.270809 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.280551 -0.129866 0.299535 0.035162 0.243468 0.252291 0.242374 0.018290 -0.041534 0.375267 -0.145719 0.033625 0.097659 1.00000 -2.82253240e+00 -5.10596139e-01 3.92121707e-01 1.31841848e+02 -7.25358774e+00 1.22491066e+02 1.12480990e+01 3.01234114e+00 1.04387028e+02 -0.0007 -0.0003 -0.0001 10.8560 11.2183 21.0407 34.8246 50.3871 60.4950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0079 50.3572 60.3866 95.9686 153.0297 187.7639 203.1006 239.4436 241.5638 261.5555 289.5312 316.2123 321.0186 355.2325 376.5900 399.2696 439.5216 450.1134 466.3563 541.1346 588.5218 605.7999 657.5544 694.2818 735.3029 800.7786 820.9972 840.2941 868.0531 876.7061 892.3339 904.3663 927.2663 939.4248 942.6530 1000.3074 1007.3239 1035.3654 1042.7336 1047.3587 1075.4619 1098.5396 1112.5811 1130.4521 1139.2519 1174.0979 1203.7978 1216.4576 1226.3162 1231.7393 1241.8510 1253.2045 1313.7929 1317.7881 1352.2409 1361.0469 1366.0957 1409.9428 1421.1236 1425.2595 1450.1457 1455.1377 1460.3253 1463.6709 1464.9995 1470.3804 1479.8154 1488.0353 1490.8153 1495.1534 1496.2120 1503.1135 1596.7507 2995.9155 3001.6491 3005.9688 3016.3621 3027.4618 3029.9868 3035.0857 3057.4082 3078.1412 3090.5359 3110.1869 3137.6229 3139.7659 3144.4899 3156.6350 3161.3142 3162.7391 3221.4581 3236.3572 3269.6469 3.5874 3.4713 4.4190 2.7634 2.9549 1.1240 2.9819 1.4623 1.1381 1.6277 1.3499 2.1657 1.8432 2.4519 2.2500 2.4673 2.3876 2.6045 3.0334 2.5945 3.4406 3.7415 3.2592 2.7130 1.2598 2.5836 1.8277 1.5723 6.5624 4.1807 1.3832 1.6734 2.4349 2.3828 2.1770 2.0611 2.1929 1.5222 1.2505 1.8584 1.7369 1.4741 1.4825 1.4410 1.6805 1.6738 1.7744 2.0444 1.7870 1.5437 1.7242 1.4906 1.3965 1.3340 1.4988 2.0668 1.2935 1.1838 1.1397 1.1525 1.0526 1.1222 1.0785 1.0587 1.0606 1.0674 1.0530 1.0515 1.0600 1.4944 2.0587 1.0647 6.9305 1.0640 1.0455 1.0759 1.0628 1.0326 1.0330 1.0335 1.0986 1.1015 1.0975 1.1006 1.1053 1.1045 1.1043 1.1042 1.1045 1.1045 1.0946 1.0970 1.1094 0.0024 0.0052 0.0095 0.0150 0.0408 0.0233 0.0725 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