Gaussian 09 GINC-KIMIK2028 CBGUSER 000100788 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.17169999999987 0 1 AuxInfo=1/0/N:13,16,15,11,9,10,12,17,14,8,7,5,3,4,6,2,1/CRV:2.3,3.3,8.3,9.3,11.2,15.1/rA:29SOOOOO1N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s2s9;s2s10;s5s11;s1s7s12;s7;s1s15;s6s8s15;s9;s10;s11;s12;s13;s13;s3;s4;s5;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9546.inp" -scrdir="/scratch/" chk=000100788.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100788 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 14 16 11 12 9 24 10 25 13 26 17 14 15 17 28 29 10 11 18 12 19 13 20 14 21 22 23 16 17 27 1.7193 1.715 1.4378 1.4448 1.4154 0.9722 1.414 0.9724 1.4169 0.9723 1.2482 1.3182 1.3812 1.3955 1.0151 1.0145 1.5138 1.519 1.0964 1.5281 1.0976 1.518 1.098 1.5134 1.0969 1.095 1.0941 1.3792 1.4357 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 9 10 13 14 17 17 28 3 3 3 10 10 11 4 4 4 9 9 12 2 2 2 9 9 13 2 2 2 10 10 14 5 5 5 11 11 22 1 1 7 7 7 16 1 1 15 6 6 8 1 2 3 4 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 12 24 25 26 15 28 29 29 10 11 18 11 18 18 9 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 11 22 23 22 23 23 7 12 12 16 17 17 15 27 27 8 15 15 89.3653 108.5877 107.5361 107.467 107.1488 109.0923 122.0621 120.9343 117.0035 110.9544 111.9596 108.9317 101.2342 110.7742 112.8426 112.4841 113.7324 107.529 103.2731 110.0504 109.7361 105.7831 109.7046 107.0985 113.5738 111.2399 109.1944 106.686 108.2469 106.6343 115.7238 109.7278 109.4047 108.6883 107.6791 108.843 110.8801 111.277 109.3793 116.0315 119.2823 124.686 115.9076 120.317 123.7754 109.6033 121.2395 129.1572 119.0265 123.3528 117.6112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 12 12 12 11 11 11 24 24 24 25 25 25 26 26 26 15 15 14 14 28 28 29 29 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 4 4 4 9 9 9 19 19 19 2 2 2 9 9 9 20 20 20 2 2 10 10 21 21 7 7 17 17 7 7 16 16 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 14 14 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 14 14 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 7 12 15 27 9 13 20 10 14 21 10 11 18 9 12 19 11 22 23 1 12 16 17 6 15 6 15 4 12 19 4 12 19 4 12 19 2 13 20 2 13 20 2 13 20 2 14 21 2 14 21 2 14 21 5 22 23 5 22 23 5 22 23 1 7 1 7 1 7 1 27 1 27 6 8 6 8 -0.0461 -179.9309 0.0599 -179.996 23.6857 146.5519 -95.0535 -0.6613 -125.8258 116.554 -175.2917 -62.9987 62.5084 57.1883 174.1502 -64.1338 -179.8643 -59.6844 58.7899 0.0167 179.8946 0.033 -179.9792 179.403 0.4854 -0.5705 -179.4882 -82.7804 154.1838 37.0909 158.2516 35.2158 -81.8772 38.3406 -84.6952 158.2118 -155.0316 84.596 -39.0768 -36.788 -157.1604 79.1668 81.6401 -38.7323 -162.4051 -144.6274 -24.1468 100.224 -22.4239 98.0567 -137.5725 94.8904 -144.629 -20.2583 61.3966 -56.7777 -178.761 179.5279 61.3536 -60.6297 -55.6918 -173.8661 64.1506 -146.5581 33.5677 93.8101 -86.064 -30.728 149.3978 -0.0663 179.9954 179.9464 0.0081 -178.8532 0.0138 1.1336 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7631 LenP2D= 24817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.38D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00252 0.00358 0.00616 0.00888 0.01050 0.01280 0.01535 0.01589 0.01754 0.01786 0.01956 0.02133 0.03275 0.03322 0.03574 0.04150 0.04499 0.04918 0.05038 0.05280 0.05411 0.05813 0.06064 0.06109 0.06245 0.06577 0.07141 0.08192 0.08346 0.09915 0.12252 0.13048 0.13958 0.15136 0.15573 0.15867 0.16008 0.16064 0.16340 0.17061 0.18415 0.19520 0.21218 0.21923 0.22202 0.23987 0.24964 0.25124 0.25503 0.26706 0.27268 0.28696 0.29824 0.30077 0.32263 0.33381 0.33510 0.33934 0.34069 0.34099 0.34630 0.34957 0.35876 0.36246 0.37298 0.37948 0.40177 0.43241 0.43520 0.44996 0.45194 0.45831 0.46679 0.47592 0.49646 0.52851 0.52932 0.53142 0.60097 0.83576 RFO step: Lambda=-3.12258916D-08. 1 2 3 0.00169684 0.00000125 0.00000000 0.00000058 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.47636 3.36261 2.85527 2.79965 2.77033 1.86938 2.74111 1.87199 2.76162 1.87616 2.39684 2.49580 2.65902 2.60963 1.92784 1.92453 2.91340 2.92245 2.09596 2.92785 2.09796 2.89530 2.09061 2.85606 2.08381 2.09777 2.08838 2.62061 2.83196 2.05494 1.52904 1.90755 1.92296 1.88892 1.86730 1.96296 2.09258 2.07807 2.11197 1.85893 2.00185 1.94131 1.80177 1.90913 1.94193 2.00545 1.93211 1.94528 1.80222 1.87071 1.90045 1.84668 1.87321 1.85774 2.01794 1.92637 1.93221 1.80798 1.95989 1.86412 1.97474 1.94427 1.90849 1.93921 1.94209 1.84042 1.89851 1.92850 1.91485 1.98072 2.08740 2.21453 2.01292 2.11673 2.15349 1.93912 2.13145 2.21261 2.16288 2.13236 1.98794 -0.00092 -3.10967 -0.00252 3.14031 -0.01204 2.15201 -2.06171 0.40978 -1.72688 2.46434 2.93052 -1.37133 0.85162 1.11690 -3.13345 -1.01539 -0.93485 1.18346 -3.02470 0.00409 3.10998 -0.00628 3.12489 3.12149 -0.01554 0.01558 -3.12145 -1.42613 2.75128 0.74595 2.74247 0.63670 -1.36863 0.67364 -1.43213 2.84572 -2.40678 1.80606 -0.40374 -0.39209 -2.46244 1.61095 1.65378 -0.41657 -2.62638 -2.80321 -0.67644 1.48210 -0.64820 1.47856 -2.64607 1.33566 -2.82075 -0.66221 0.99746 -1.14617 3.03403 3.05309 0.90946 -1.19352 -1.02325 3.11630 1.01332 -2.42380 0.75545 1.82022 -1.28371 -0.35785 2.82141 0.00547 -3.13743 -3.12546 0.01482 3.10601 -0.04006 -0.04686 3.09025 -0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00002 -0.00021 -0.00009 -0.00005 0.00000 0.00005 0.00000 0.00012 0.00007 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00009 -0.00001 0.00002 0.00001 0.00006 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00005 0.00002 -0.00002 0.00005 -0.00013 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00004 -0.00005 0.00003 0.00004 -0.00015 -0.00001 0.00002 0.00000 0.00010 0.00011 0.00015 -0.00001 -0.00010 -0.00005 -0.00008 0.00005 -0.00001 -0.00004 0.00002 -0.00007 0.00004 -0.00005 -0.00005 0.00018 0.00005 -0.00009 -0.00004 0.00003 0.00013 -0.00016 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00003 -0.00002 0.00004 0.00000 -0.00006 0.00004 0.00000 -0.00019 -0.00016 -0.00017 -0.00002 -0.00007 -0.00009 0.00001 0.00004 0.00007 0.00039 0.00034 0.00036 0.00007 0.00006 0.00010 -0.00005 0.00003 0.00008 -0.00001 -0.00027 -0.00027 0.00018 0.00018 -0.00054 -0.00039 -0.00051 -0.00052 -0.00037 -0.00049 -0.00055 -0.00040 -0.00053 0.00030 0.00009 0.00033 0.00031 0.00010 0.00033 0.00029 0.00008 0.00031 0.00025 0.00029 0.00030 0.00023 0.00027 0.00028 0.00029 0.00032 0.00033 -0.00031 -0.00025 -0.00018 -0.00013 -0.00007 0.00000 -0.00035 -0.00029 -0.00022 -0.00079 -0.00086 -0.00086 -0.00094 -0.00081 -0.00089 -0.00008 -0.00003 0.00002 0.00006 0.00016 0.00016 0.00006 0.00006 0.00000 0.00006 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00007 0.00000 -0.00001 -0.00001 0.00008 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00005 0.00008 0.00006 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00008 -0.00005 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00005 0.00001 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0.00005 0.00002 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00005 0.00002 0.00008 -0.00002 0.00010 0.00000 0.00005 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00004 0.00007 -0.00010 -0.00009 -0.00001 -0.00002 0.00002 0.00008 -0.00008 -0.00001 0.00006 -0.00003 0.00000 0.00006 -0.00019 0.00002 0.00006 0.00002 0.00003 0.00008 0.00021 0.00005 -0.00011 -0.00008 -0.00012 0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00000 -0.00008 -0.00004 0.00007 0.00007 0.00000 -0.00002 0.00011 0.00011 -0.00021 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00024 0.00004 0.00005 -0.00040 -0.00036 -0.00037 0.00008 0.00010 0.00006 -0.00003 0.00005 -0.00004 0.00107 0.00106 0.00098 0.00030 0.00030 0.00029 0.00003 0.00026 -0.00001 -0.00014 -0.00029 -0.00026 0.00013 0.00016 -0.00071 -0.00056 -0.00063 -0.00068 -0.00053 -0.00060 -0.00069 -0.00054 -0.00061 0.00045 0.00019 0.00052 0.00054 0.00028 0.00060 0.00054 0.00028 0.00060 0.00027 0.00025 0.00021 0.00029 0.00027 0.00023 0.00035 0.00033 0.00029 -0.00031 -0.00025 -0.00027 -0.00012 -0.00006 -0.00008 -0.00043 -0.00037 -0.00039 -0.00171 -0.00194 -0.00171 -0.00194 -0.00163 -0.00187 -0.00003 -0.00004 0.00011 0.00010 -0.00005 -0.00008 -0.00020 -0.00023 3.47609 3.36265 2.85498 2.79955 2.77028 1.86938 2.74117 1.87199 2.76180 1.87621 2.39686 2.49586 2.65902 2.60962 1.92785 1.92453 2.91345 2.92250 2.09597 2.92793 2.09794 2.89540 2.09062 2.85610 2.08381 2.09773 2.08837 2.62062 2.83196 2.05494 1.52904 1.90765 1.92300 1.88899 1.86719 1.96287 2.09257 2.07805 2.11199 1.85901 2.00176 1.94130 1.80183 1.90910 1.94193 2.00552 1.93192 1.94530 1.80228 1.87072 1.90048 1.84676 1.87342 1.85779 2.01783 1.92629 1.93209 1.80799 1.95988 1.86418 1.97472 1.94422 1.90850 1.93913 1.94204 1.84049 1.89858 1.92850 1.91483 1.98082 2.08751 2.21432 2.01293 2.11672 2.15349 1.93910 2.13145 2.21264 2.16289 2.13233 1.98795 -0.00096 -3.10991 -0.00249 3.14036 -0.01244 2.15165 -2.06207 0.40986 -1.72678 2.46440 2.93049 -1.37128 0.85159 1.11796 -3.13239 -1.01440 -0.93455 1.18376 -3.02440 0.00412 3.11023 -0.00629 3.12475 3.12121 -0.01579 0.01570 -3.12130 -1.42684 2.75073 0.74532 2.74180 0.63618 -1.36923 0.67294 -1.43268 2.84510 -2.40633 1.80625 -0.40323 -0.39155 -2.46215 1.61155 1.65431 -0.41629 -2.62577 -2.80294 -0.67619 1.48231 -0.64792 1.47884 -2.64585 1.33601 -2.82042 -0.66192 0.99716 -1.14642 3.03377 3.05297 0.90939 -1.19360 -1.02367 3.11594 1.01294 -2.42551 0.75351 1.81852 -1.28565 -0.35948 2.81954 0.00544 -3.13747 -3.12534 0.01493 3.10596 -0.04014 -0.04706 3.09002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.007160 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.729067e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 14 16 11 12 9 24 10 25 13 26 17 14 15 17 28 29 10 11 18 12 19 13 20 14 21 22 23 16 17 27 1.8396 1.7794 1.5109 1.4815 1.466 0.9892 1.4505 0.9906 1.4614 0.9928 1.2684 1.3207 1.4071 1.381 1.0202 1.0184 1.5417 1.5465 1.1091 1.5493 1.1102 1.5321 1.1063 1.5114 1.1027 1.1101 1.1051 1.3868 1.4986 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 9 10 13 14 17 17 28 3 3 3 10 10 11 4 4 4 9 9 12 2 2 2 9 9 13 2 2 2 10 10 14 5 5 5 11 11 22 1 1 7 7 7 16 1 1 15 6 6 8 1 2 3 4 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 12 24 25 26 15 28 29 29 10 11 18 11 18 18 9 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 11 22 23 22 23 23 7 12 12 16 17 17 15 27 27 8 15 15 87.6074 109.2943 110.1775 108.2271 106.9881 112.4693 119.8959 119.0649 121.0069 106.5088 114.6974 111.2289 103.2336 109.3849 111.2646 114.9039 110.7015 111.4563 103.2596 107.1835 108.8878 105.8067 107.3271 106.4407 115.6192 110.373 110.7075 103.5897 112.2936 106.8061 113.1442 111.3983 109.3486 111.1084 111.2734 105.4483 108.7767 110.4949 109.7128 113.4869 119.5992 126.8831 115.3318 121.2796 123.3857 111.1035 122.1233 126.7731 123.9237 122.1755 113.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 12 12 12 11 11 11 24 24 24 25 25 25 26 26 26 15 15 14 14 28 28 29 29 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 4 4 4 9 9 9 19 19 19 2 2 2 9 9 9 20 20 20 2 2 10 10 21 21 7 7 17 17 7 7 16 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 14 14 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 14 14 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 7 12 15 27 9 13 20 10 14 21 10 11 18 9 12 19 11 22 23 1 12 16 17 6 15 6 15 4 12 19 4 12 19 4 12 19 2 13 20 2 13 20 2 13 20 2 14 21 2 14 21 2 14 21 5 22 23 5 22 23 5 22 23 1 7 1 7 1 7 1 27 1 27 6 8 6 -0.0528 -178.1711 -0.1446 179.9264 -0.69 123.3011 -118.1271 23.4785 -98.9431 141.1964 167.9062 -78.5714 48.7943 63.9935 -179.5333 -58.1773 -53.5629 67.8072 -173.3023 0.2341 178.1886 -0.3599 179.043 178.8483 -0.8902 0.8924 -178.8461 -81.7113 157.637 42.7398 157.1321 36.4804 -78.4167 38.5964 -82.0552 163.0476 -137.8981 103.4796 -23.1327 -22.465 -141.0872 92.3004 94.7544 -23.8679 -150.4802 -160.6121 -38.7574 84.9182 -37.1392 84.7155 -151.6089 76.5279 -161.6173 -37.9418 57.1504 -65.6708 173.8373 174.9291 52.108 -68.3839 -58.6278 178.5511 58.0592 -138.8734 43.2844 104.2912 -73.5511 -20.5031 161.6546 0.3134 -179.7618 -179.0755 0.8494 177.9612 -2.2951 -2.6851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.17169999999987 AuxInfo=1/0/N:13,16,15,11,9,10,12,17,14,8,7,5,3,4,6,2,1/CRV:2.3,3.3,8.3,9.3,11.2,15.1/rA:29SOOOOO1N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s2s9;s2s10;s5s11;s1s7s12;s7;s1s15;s6s8s15;s9;s10;s11;s12;s13;s13;s3;s4;s5;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.929829 0.000000 6.003578 3.589042 0.000000 3.469178 3.580928 3.094719 0.000000 6.617020 2.816032 4.426567 5.914124 0.000000 4.562454 6.346330 8.295162 6.451012 7.867507 0.000000 2.585123 2.820524 5.007841 3.530369 4.844264 3.597461 0.000000 4.920549 5.111809 6.874737 5.845165 6.030414 2.279418 2.780005 0.000000 4.782718 2.358576 1.415393 2.434766 3.759162 7.009459 3.622413 5.637598 0.000000 3.677535 2.385502 2.413989 1.414003 4.687669 6.787820 3.381017 5.877948 1.513777 0.000000 5.036719 1.437795 2.432874 3.614938 2.385453 7.212339 3.710340 5.698346 1.519048 2.344142 0.000000 2.791356 1.444835 3.622059 2.464520 4.232503 6.018155 2.509653 5.214125 2.385143 1.528129 2.340760 0.000000 6.052861 2.417307 3.219666 4.815220 1.416929 7.320932 4.175168 5.456326 2.540912 3.716105 1.517998 3.604539 0.000000 1.719317 2.397319 4.663561 2.810427 4.990417 4.563162 1.318168 4.083703 3.317585 2.575461 3.444714 1.513374 4.352721 0.000000 2.535844 4.139698 6.250899 4.347185 6.115136 2.364212 1.381197 2.421926 4.905448 4.514973 5.090223 3.663843 5.503857 2.199160 0.000000 1.715010 4.712537 6.828526 4.424216 7.045670 2.890584 2.339744 3.714356 5.526730 4.765403 5.788086 3.894459 6.466821 2.414950 1.379170 0.000000 3.932899 5.165660 7.124904 5.495334 6.658210 1.248175 2.443513 1.395516 5.821759 5.697200 5.982031 4.931573 6.076439 3.551318 1.435668 2.482903 0.000000 4.783889 2.825651 2.052376 2.574303 4.040768 6.310185 3.219586 4.838647 1.096356 2.161207 2.191469 2.838865 2.697192 3.281762 4.408469 5.198717 5.133792 0.000000 4.289163 2.929081 2.525489 2.034472 5.077517 7.803006 4.385326 6.951303 2.153043 1.097617 2.761824 2.161655 4.240219 3.428508 5.494314 5.598281 6.734532 3.044741 0.000000 5.645256 2.049660 2.582280 4.127473 2.598213 8.218097 4.665811 6.764929 2.172904 2.751806 1.097975 2.857193 2.146117 4.199128 6.031703 6.602210 7.000684 3.086486 2.728521 0.000000 2.836104 2.048921 4.293418 3.050330 4.760444 6.650505 3.328924 6.075071 3.244505 2.161009 3.026232 1.096893 4.366191 2.143948 4.303260 4.245660 5.652110 3.863538 2.297937 3.202562 0.000000 5.797634 2.662364 3.709151 4.828243 2.036933 6.435034 3.590072 4.456262 2.819325 3.950894 2.165233 3.721851 1.095007 4.083178 4.820728 5.928923 5.203324 2.551298 4.698649 3.062863 4.626896 0.000000 6.939532 3.374904 3.013300 5.232811 2.050867 8.133920 5.068284 6.182444 2.819331 4.206228 2.169481 4.425154 1.094074 5.247164 6.383820 7.366056 6.893913 2.957497 4.622395 2.524466 5.187994 1.786363 0.000000 6.712321 3.952724 0.972199 3.942501 4.146967 8.590636 5.399956 6.963550 1.943638 3.245157 2.615373 4.272135 2.923357 5.248813 6.666800 7.394545 7.396067 2.303794 3.436405 2.783884 5.007291 3.431342 2.415421 0.000000 4.416568 4.236322 2.779385 0.972411 6.292738 7.161704 4.346453 6.457500 2.575064 1.941755 3.962456 3.284135 5.093355 3.745393 5.167874 5.302638 6.212861 2.702634 2.292589 4.387499 3.857804 5.166275 5.315452 3.627349 0.000000 7.361650 3.689092 5.057615 6.675720 0.972263 8.124697 5.383989 6.144606 4.466298 5.519971 3.224716 5.094229 1.940459 5.712689 6.584205 7.623990 6.941423 4.586023 5.966895 3.492150 5.680705 2.262511 2.273634 4.628588 7.016616 0.000000 2.456161 5.777020 7.844671 5.292332 8.089660 2.811767 3.381181 4.252311 6.571149 5.759591 6.868029 4.927563 7.533735 3.475640 2.225639 1.080989 2.881872 6.214525 6.551483 7.671077 5.186805 6.962278 8.430847 8.425884 6.134460 8.644387 0.000000 4.904819 4.365123 6.049879 5.390781 5.080838 3.203245 2.446859 1.015143 4.835193 5.254454 4.817238 4.648707 4.470426 3.749610 2.632217 4.010273 2.117074 4.047231 6.317224 5.889705 5.577541 3.451685 5.177433 6.073007 5.963775 5.185314 4.743855 0.000000 5.883118 6.035271 7.676624 6.776728 6.671470 2.532354 3.793818 1.014494 6.498513 6.836012 6.547552 6.211175 6.145285 5.098073 3.355358 4.569141 2.105280 5.642483 7.915743 7.618829 7.079626 5.092956 6.798551 7.684336 7.337167 6.658744 4.964041 1.730583 0.000000 0.5992781 0.2770473 0.2267866 -18.72229 -14.01785 -14.00701 -9.99952 -9.97730 -9.97253 -9.96984 -9.96833 -9.95944 -9.95844 -9.94721 -9.94123 -7.74502 -5.76595 -5.76107 -5.75730 -0.99550 -0.97307 -0.96556 -0.95599 -0.95116 -0.92177 -0.81427 -0.77035 -0.74101 -0.72992 -0.69873 -0.64160 -0.59311 -0.57852 -0.55517 -0.53099 -0.52155 -0.51654 -0.48887 -0.48481 -0.47721 -0.45662 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171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22734 0.97764 1.00689 1.10084 0.81568 1.79255 1.80159 1.80378 0.21066 0.20892 0.20912 0.63834 0.75822 0.77974 0.25627 0.53608 0.71997 1.13235 0.85931 0.94655 0.91849 1.13784 1.06889 1.22448 0.28010 0.26672 0.38190 1.13226 0.85952 0.94161 0.90121 1.09393 1.12560 1.25451 0.31495 0.35704 0.43322 1.13225 0.85952 0.94145 0.90310 1.16161 1.24866 1.06561 0.39713 0.43909 0.26905 1.13230 0.85950 0.94558 0.90269 1.35966 1.00163 1.10235 0.51411 0.21125 0.37776 1.13247 0.85925 0.97016 0.84692 1.04249 1.26468 1.08900 0.20742 0.45179 0.39616 1.15974 0.83026 0.88803 0.74667 0.97328 1.05887 0.90518 0.02094 0.19020 0.23224 1.15913 0.83129 0.82692 0.72764 1.00073 1.00109 1.13762 0.19976 0.26525 0.48298 1.17431 0.81401 0.74555 0.54834 0.80640 0.90821 0.89143 0.06192 0.13166 0.16355 1.17432 0.81399 0.74363 0.55891 0.88344 0.87693 0.83956 0.13689 0.12696 0.00925 1.17435 0.81400 0.74727 0.52425 0.84637 0.91515 0.83212 0.08911 0.04631 0.06780 1.17433 0.81393 0.73917 0.59334 0.86837 0.78168 0.94611 -0.00802 0.00580 0.14888 1.17432 0.81415 0.74792 0.59808 0.96049 0.86977 0.79870 0.21455 0.10879 0.08602 1.17437 0.81387 0.76991 0.54712 0.92586 0.84421 0.82979 -0.04425 0.15440 0.28294 1.17429 0.81400 0.77499 0.25712 0.85887 0.91250 0.86410 -0.11687 0.02875 0.17454 1.17431 0.81405 0.75721 0.67515 0.94441 0.87781 0.82983 0.22195 0.14014 0.23248 1.17449 0.81395 0.79401 0.22199 0.88226 0.85497 0.77966 0.05784 0.13668 0.15961 0.51716 0.21932 0.51925 0.21913 0.51663 0.23908 0.52123 0.22720 0.51909 0.26739 0.52369 0.31112 0.49643 0.15944 0.49235 0.14408 0.49998 0.15230 0.50269 0.18569 0.49045 0.18189 0.49151 0.17964 -5.3579 -1.3113 -2.7407 6.1594 -120.6230 -88.7019 -105.8673 8.0201 11.3533 12.1831 -15.5589 16.3621 -0.8032 8.0201 11.3533 12.1831 -149.1408 -104.1029 -35.5903 -16.8448 -8.6569 -9.8555 -4.8904 -2.7313 -24.3350 -7.8791 -4601.1315 -1317.9748 -622.4506 178.5190 121.9099 -33.7640 -46.1020 -11.1433 -53.9447 -771.0938 -760.9260 -343.3313 83.9182 -28.3388 -60.3741 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 0 248.17169999999987 AuxInfo=1/0/N:13,16,15,11,9,10,12,17,14,8,7,5,3,4,6,2,1/CRV:2.3,3.3,8.3,9.3,11.2,15.1/rA:29SOOOOO1N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s2s9;s2s10;s5s11;s1s7s12;s7;s1s15;s6s8s15;s9;s10;s11;s12;s13;s13;s3;s4;s5;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.078376 0.000000 6.101195 3.656338 0.000000 3.593693 3.662003 3.126289 0.000000 6.336915 2.845690 4.770924 6.003649 0.000000 4.685428 6.631144 7.963467 6.473555 7.190065 0.000000 2.658018 3.016780 4.736952 3.479586 4.359565 3.689965 0.000000 4.995557 5.308598 6.379425 5.787340 5.251765 2.338970 2.789762 0.000000 4.832179 2.438765 1.465997 2.522757 3.876541 6.718401 3.324385 5.192061 0.000000 3.858477 2.382024 2.410499 1.450532 4.767060 6.782611 3.283123 5.724570 1.541707 0.000000 5.116587 1.510945 2.536797 3.732283 2.468958 6.976378 3.472658 5.279423 1.546493 2.420766 0.000000 2.900849 1.481512 3.677401 2.468487 4.208748 6.147019 2.534672 5.236492 2.423444 1.549349 2.440720 0.000000 5.729219 2.451382 3.535696 4.854237 1.461386 6.544473 3.540196 4.541376 2.605391 3.735056 1.532126 3.517941 0.000000 1.839609 2.485539 4.555597 2.808316 4.640225 4.692815 1.320723 4.102108 3.167650 2.554492 3.336560 1.511361 3.909984 0.000000 2.620385 4.350393 5.991744 4.343864 5.528455 2.424646 1.407092 2.414492 4.638332 4.486227 4.874882 3.734002 4.803708 2.268197 0.000000 1.779416 4.892592 6.708671 4.480479 6.523813 2.938800 2.360681 3.716718 5.380589 4.833006 5.683234 3.983384 5.872196 2.505429 1.386770 0.000000 4.075549 5.441226 6.787110 5.524002 5.981675 1.268353 2.532873 1.380955 5.514094 5.676008 5.719877 5.052971 5.285176 3.673092 1.498607 2.540892 0.000000 4.678063 3.000355 2.134677 2.650974 4.086997 5.844290 2.792648 4.275834 1.109133 2.177647 2.205898 2.839692 2.680248 3.031466 3.971669 4.869810 4.659367 0.000000 4.612873 2.750565 2.477462 2.124782 5.150017 7.870975 4.325231 6.795266 2.149585 1.110194 2.773983 2.178680 4.266713 3.474070 5.540738 5.794042 6.764800 3.057850 0.000000 5.977166 2.110223 2.604187 4.341034 2.731517 8.079612 4.552477 6.350818 2.192436 2.944833 1.106304 3.135708 2.184036 4.279033 5.958012 6.702955 6.822705 3.075156 2.877894 0.000000 2.877772 2.086990 4.443850 2.953276 4.907645 6.805261 3.377945 6.140808 3.366145 2.205245 3.283655 1.102703 4.435079 2.145807 4.388623 4.325971 5.804383 3.898113 2.407786 3.741822 0.000000 5.166061 2.721945 3.937528 4.679609 2.131933 5.456694 2.717603 3.432390 2.791574 3.807129 2.162088 3.458094 1.110092 3.403100 3.854168 5.030986 4.202831 2.452361 4.576945 3.090524 4.460379 0.000000 6.677302 3.425406 3.460032 5.377803 2.053611 7.148611 4.383401 4.989667 2.940909 4.324495 2.180447 4.419391 1.105121 4.842773 5.594302 6.740575 5.906738 2.955722 4.780782 2.519171 5.362566 1.811409 0.000000 6.783190 4.226150 0.989231 3.922350 4.762916 8.104399 5.107578 6.339711 2.031789 3.282158 2.887614 4.425952 3.489320 5.156003 6.325146 7.191177 6.926006 2.354815 3.450626 2.944404 5.281475 3.901215 3.115365 0.000000 4.548096 4.351704 2.857038 0.990615 6.513184 7.137709 4.293120 6.365861 2.737335 1.996059 4.139700 3.322695 5.275291 3.757035 5.144812 5.345309 6.202938 2.887397 2.370928 4.613761 3.802254 5.183175 5.622710 3.612446 0.000000 5.729197 2.380647 5.081847 5.837232 0.992823 6.961433 4.045204 5.258234 4.016573 4.598810 2.576290 3.751645 1.992279 4.161841 5.178884 6.028533 5.785376 4.281731 4.978272 2.917579 4.309236 2.422874 2.868907 5.250411 6.464766 0.000000 2.531137 5.962242 7.732346 5.376642 7.521228 2.797338 3.400036 4.226594 6.434222 5.858226 6.767437 5.035929 6.905384 3.579680 2.216115 1.087428 2.887588 5.877494 6.802997 7.790047 5.292586 6.020205 7.756159 8.200961 6.199066 7.012517 0.000000 4.884485 4.482113 5.519103 5.266937 4.309166 3.239910 2.359015 1.020171 4.331958 5.012145 4.323269 4.574538 3.530261 3.656160 2.543452 3.928873 2.086184 3.466844 6.043057 5.375898 5.546174 2.423859 3.976934 5.459952 5.827123 4.387394 4.648919 0.000000 5.967646 6.221951 7.122202 6.714819 5.833564 2.588692 3.806437 1.018418 6.021786 6.666553 6.087974 6.230067 5.191830 5.120177 3.357518 4.584208 2.076213 5.067302 7.731136 7.126374 7.147686 4.109671 5.498220 6.973003 7.233185 5.931710 4.950027 1.774359 0.000000 0.5413163 0.3008660 0.2440741 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7683 LenP2D= 25100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.64D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.29807433044 -1231.71106596437 0.587008366071 -1232.31107942135 -0.600013456986 -1232.61464303026 -0.303563608906 -1232.60993890487 0.004704125388 -1232.68312330705 -0.073184402175 -1232.68608519366 -0.002961886610 -1232.68627557136 -0.000190377704 -1232.68639430541 -0.000118734052 -1232.68639758436 -0.000003278952 -1232.68645646447 -0.000058880108 -1232.68645629164 0.000000172828 -1232.68645673630 -0.000000444653 -1232.68645684460 -0.000000108300 -1232.68645690396 -0.000000059365 -1232.68645690620 -0.000000002232 -1232.68645690643 -0.000000000235 -1232.68645690644 -0.000000000010 -1232.68645690641 0.000000000035 -1232.68645691 19 1.229418197941e+03 -5.709936730365e+03 1.844133295830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10796361e+00 -5.15899193e-01 -1.07825804e+00 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003517528 0.049585933 0.024252348 0.010902545 -0.012163550 0.014355391 -0.020113623 0.022883523 -0.011287909 0.029880374 0.011581637 -0.003395626 -0.010639884 -0.003455733 0.029469100 0.035361319 0.011023082 0.000708636 -0.010108107 -0.003035583 -0.003216251 -0.013304110 0.004628021 0.002208354 0.001131046 -0.009307596 0.010774825 -0.009787034 0.003877864 -0.004521160 -0.007300990 -0.021331851 -0.002731539 0.017761728 0.004656979 0.010589278 0.010106466 0.006006483 -0.004354776 -0.045029348 -0.017562505 -0.006789178 -0.003105519 0.004978101 0.001713948 0.023693899 -0.004166538 -0.004917567 0.004851355 -0.044515421 -0.019449085 0.012098013 -0.004348914 0.000595825 -0.011319553 -0.002604238 0.006070880 -0.011353030 0.002467468 -0.002367231 0.002724540 0.007040630 0.004622789 0.010600562 0.005292115 -0.010566196 -0.009253906 0.004840343 -0.014220030 -0.010361130 -0.009876892 -0.009308575 -0.006845087 0.006669789 -0.013570628 -0.001099278 -0.017359928 0.003230228 0.004304322 -0.002153852 -0.001508681 -0.005483105 0.004295605 0.003271879 0.008170006 0.002055028 0.000340953 0.049585933 0.014116233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.72712578660 -1232.72714007982 -0.000014293224 -1232.72713968751 0.000000392318 -1232.72714030442 -0.000000616919 -1232.72714031393 -0.000000009506 -1232.72714033354 -0.000000019612 -1232.72714033400 -0.000000000456 -1232.72714033403 -0.000000000029 -1232.72714033405 -0.000000000025 -1232.72714033 9 1.228036462908e+03 -5.695593239352e+03 1.837576975772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145234 -18.794673 -18.792085 -18.786080 -18.761548 -18.736529 -14.034915 -14.024526 -10.014865 -9.993167 -9.989788 -9.983725 -9.980044 -9.968758 -9.962925 -9.955776 -9.955235 -7.746623 -5.768018 -5.763664 -5.758893 -0.977977 -0.957087 -0.952442 -0.949881 -0.928851 -0.912484 -0.832681 -0.756381 -0.740235 -0.729087 -0.695273 -0.638387 -0.590757 -0.578608 -0.559217 -0.537662 -0.516194 -0.512678 -0.500543 -0.483061 -0.461395 -0.453886 -0.446986 -0.433739 -0.420095 -0.411718 -0.400069 -0.390361 -0.380057 -0.377055 -0.358253 -0.354300 -0.348956 -0.346738 -0.327553 -0.319575 -0.298641 -0.284366 -0.276329 -0.264082 -0.254083 -0.246612 -0.242918 -0.236110 -0.230213 -0.218805 -0.210032 -0.091323 -0.064123 -0.032463 -0.009344 0.020380 0.032917 0.041969 0.046154 0.049112 0.062278 0.082671 0.089578 0.094550 0.098650 0.115290 0.120510 0.128201 0.141856 0.149041 0.152039 0.162853 0.167350 0.178892 0.190406 0.196014 0.204788 0.222449 0.229599 0.231651 0.242451 0.261924 0.263108 0.275722 0.291010 0.302351 0.308034 0.325343 0.326698 0.333223 0.336650 0.340910 0.356340 0.361680 0.369834 0.376901 0.380726 0.389565 0.401417 0.408801 0.410889 0.414228 0.426703 0.452969 0.457498 0.475760 0.483013 0.486381 0.493176 0.510668 0.521747 0.534570 0.557877 0.570687 0.592762 0.618880 0.625522 0.640410 0.649391 0.674991 0.685211 0.709965 0.727527 0.742889 0.763918 0.777528 0.786211 0.789358 0.808096 0.815527 0.827706 0.855309 0.870736 0.879592 0.893708 0.916660 0.928175 0.942320 0.965419 0.975404 0.981116 0.994066 1.012933 1.023742 1.036209 1.052024 1.066263 1.096280 1.100788 1.156232 1.167692 1.177173 1.234521 1.262150 1.271538 1.350587 1.356156 1.411921 1.473924 1.641207 1.666925 1.686612 1.754328 1.761363 5.066737 5.088463 5.187264 7.387174 22.311997 22.416171 22.466152 22.531928 22.543801 22.595307 22.601087 22.630140 22.644827 31.450393 31.530180 41.472921 41.485597 41.512722 41.539261 41.555630 191.641213 121.095890 29.118245 29.117765 29.117880 29.118818 29.117849 22.045128 22.045675 15.957672 15.957707 15.953698 15.958115 15.958015 15.957876 15.954347 15.958363 15.953744 18.392212 17.455071 17.460264 17.469711 2.287215 2.509710 2.604713 2.444705 2.553989 1.964333 2.128704 2.209958 1.786886 1.816194 1.809784 1.692785 1.759465 1.753166 1.654755 1.701197 1.346478 1.697862 1.413386 1.643480 1.426360 1.606063 1.730943 1.494672 1.560077 1.518850 1.387149 1.447459 1.478848 1.614353 2.003409 1.770502 1.636018 2.102069 2.160742 2.089555 2.145145 2.188160 1.759539 2.037840 2.185209 1.919716 2.269417 1.878649 1.988950 2.282236 2.393492 1.841566 1.988969 2.082670 1.855729 2.022843 2.040224 1.612265 1.670020 2.065146 1.892515 1.562321 1.392077 1.850456 1.663680 1.507109 1.572940 1.661929 1.498902 1.736769 2.057357 1.588611 1.941274 1.963781 1.879367 1.687799 1.770632 1.832851 2.020669 1.825144 1.911537 1.491010 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2017-07-25T06:16:46.000+02:00 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.415305 -0.216628 -0.413846 -0.417473 -0.406817 -0.260333 -0.005398 -0.632392 -0.245387 -0.163885 -0.056732 -0.063575 -0.372771 -0.298228 0.257704 -0.667346 0.124532 0.263520 0.261626 0.244285 0.251575 0.213514 0.165195 0.344127 0.363565 0.347726 0.311620 0.327655 0.328860 0.00000 -18.73653 -14.03491 -14.02453 -10.01487 -9.99317 -9.98979 -9.98372 -9.98004 -9.96876 -9.96292 -9.95578 -9.95523 -7.74662 -5.76802 -5.76366 -5.75889 -0.97798 -0.95709 -0.95244 -0.94988 -0.92885 -0.91248 -0.83268 -0.75638 -0.74024 -0.72909 -0.69527 -0.63839 -0.59076 -0.57861 -0.55922 -0.53766 -0.51619 -0.51268 -0.50054 -0.48306 -0.46140 -0.45389 -0.44699 -0.43374 -0.42009 -0.41172 -0.40007 -0.39036 -0.38006 -0.37705 -0.35825 -0.35430 -0.34896 -0.34674 -0.32755 -0.31957 -0.29864 -0.28437 -0.27633 -0.26408 -0.25408 -0.24661 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14523 -18.79467 -18.79209 -18.78608 -18.76155 -18.73653 -14.03491 -14.02453 -10.01487 -9.99317 -9.98979 -9.98372 -9.98004 -9.96876 -9.96292 -9.95578 -9.95523 -7.74662 -5.76802 -5.76366 -5.75889 -0.97798 -0.95709 -0.95244 -0.94988 -0.92885 -0.91248 -0.83268 -0.75638 -0.74024 -0.72909 -0.69527 -0.63839 -0.59076 -0.57861 -0.55922 -0.53766 -0.51619 -0.51268 -0.50054 -0.48306 -0.46140 -0.45389 -0.44699 -0.43374 -0.42009 -0.41172 -0.40007 -0.39036 -0.38006 -0.37705 -0.35825 -0.35430 -0.34896 -0.34674 -0.32755 -0.31957 -0.29864 -0.28437 -0.27633 -0.26408 -0.25408 -0.24661 -0.24292 -0.23611 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0.81387 0.76870 0.55933 0.90061 0.81649 0.80727 -0.04620 0.14152 0.24924 1.17439 0.81407 0.77241 0.30394 0.82954 0.89499 0.86239 -0.09661 0.02599 0.13706 1.17441 0.81407 0.75497 0.69837 0.94787 0.84039 0.81350 0.23651 0.14176 0.20951 1.17454 0.81404 0.79218 0.23366 0.86769 0.83897 0.78227 0.04375 0.15340 0.16683 0.51049 0.23622 0.51181 0.22540 0.51167 0.23260 0.51503 0.22826 0.51297 0.27939 0.51451 0.28433 0.48679 0.16216 0.48263 0.15523 0.48121 0.16053 0.49957 0.19535 0.48552 0.17219 0.48803 0.17571 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.320219 -0.276415 -0.441383 -0.430070 -0.434809 -0.263456 -0.068112 -0.620496 -0.195771 -0.143630 -0.105428 -0.109618 -0.321231 -0.185365 0.281839 -0.631360 0.132665 0.253290 0.262795 0.255729 0.256713 0.207640 0.201161 0.351047 0.362147 0.358263 0.305081 0.342295 0.336263 0.00000 -1.34279748e+00 5.21748388e-01 -8.04691588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4131 1.3262 -2.0453 4.1942 -125.0194 -107.7603 -98.0534 -1.9920 11.6162 9.3562 -14.7417 2.5174 12.2243 -1.9920 11.6162 9.3562 -83.8880 4.7990 -43.8389 31.3012 37.8597 -5.0234 -15.9745 -11.8003 -35.6183 -7.6620 -4045.9961 -1733.6841 -723.6806 184.1630 125.7164 -195.9577 -46.4658 -16.6819 -114.5034 -895.5364 -671.7595 -334.1654 46.2073 -11.8734 -1.8192 0 -1232.7271403 6.259E-9 1.897E-5 -10.9601241,1.8716404,9.0884837,-1.4810067,8.6363325,6.9561054 C01 [X(C9H12N2O5S1)] -1.3427975 0.5217484 -0.8046916 @ -0.000017549 0.000008269 -0.000004366 -0.000032153 -0.000009176 -0.000052323 0.000014416 -0.000013915 0.000015492 0.000007777 -0.000009286 -0.000002620 -0.000009194 -0.000045685 0.000049188 0.000004986 0.000017848 -0.000006989 -0.000007637 -0.000011157 -0.000018693 0.000002020 0.000005731 -0.000008776 -0.000026265 0.000018160 -0.000010610 -0.000018990 -0.000005543 0.000002211 0.000021302 0.000030332 0.000083118 0.000009666 -0.000000789 0.000011510 0.000032835 -0.000003043 -0.000066816 0.000028112 0.000031683 0.000016103 -0.000010088 0.000013329 0.000004405 0.000005513 -0.000002995 -0.000008363 0.000003638 -0.000009582 -0.000015766 -0.000000744 0.000000343 -0.000003927 -0.000004675 -0.000008200 0.000003753 0.000003180 -0.000016146 -0.000005983 0.000003032 -0.000003402 0.000003240 -0.000011990 -0.000008620 -0.000003954 0.000011535 -0.000008718 0.000007428 -0.000012251 -0.000007714 0.000009025 -0.000009805 0.000011458 0.000013480 0.000012294 -0.000001130 0.000003622 -0.000001839 0.000011430 -0.000006869 -0.000001755 0.000005834 -0.000000354 0.000004629 0.000010683 -0.000006164 248.17169999999987 AuxInfo=1/0/N:13,16,15,11,9,10,12,17,14,8,7,5,3,4,6,2,1/CRV:2.3,3.3,8.3,9.3,11.2,15.1/rA:29SOOOOO1N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s2s9;s2s10;s5s11;s1s7s12;s7;s1s15;s6s8s15;s9;s10;s11;s12;s13;s13;s3;s4;s5;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100788 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.17169999999987 0 1 AuxInfo=1/0/N:13,16,15,11,9,10,12,17,14,8,7,5,3,4,6,2,1/CRV:2.3,3.3,8.3,9.3,11.2,15.1/rA:29SOOOOO1N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s2s9;s2s10;s5s11;s1s7s12;s7;s1s15;s6s8s15;s9;s10;s11;s12;s13;s13;s3;s4;s5;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13258.inp" -scrdir="/scratch/" chk=000100788-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 000100788 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000309 0.000070 0.101087 0.032075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.088748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.2526315835 202 468 202 68 68 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 29 29 29 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 0 248.17169999999987 AuxInfo=1/0/N:13,16,15,11,9,10,12,17,14,8,7,5,3,4,6,2,1/CRV:2.3,3.3,8.3,9.3,11.2,15.1/rA:29SOOOOO1N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s2s9;s2s10;s5s11;s1s7s12;s7;s1s15;s6s8s15;s9;s10;s11;s12;s13;s13;s3;s4;s5;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.078377 0.000000 6.101195 3.656338 0.000000 3.593693 3.662004 3.126289 0.000000 6.336915 2.845689 4.770925 6.003649 0.000000 4.685428 6.631145 7.963467 6.473555 7.190065 0.000000 2.658018 3.016781 4.736952 3.479586 4.359564 3.689966 0.000000 4.995557 5.308598 6.379425 5.787339 5.251765 2.338971 2.789762 0.000000 4.832179 2.438765 1.465997 2.522756 3.876542 6.718402 3.324385 5.192062 0.000000 3.858478 2.382025 2.410499 1.450533 4.767060 6.782612 3.283123 5.724571 1.541706 0.000000 5.116587 1.510945 2.536797 3.732283 2.468959 6.976378 3.472657 5.279422 1.546493 2.420766 0.000000 2.900850 1.481512 3.677400 2.468487 4.208748 6.147019 2.534672 5.236492 2.423443 1.549349 2.440720 0.000000 5.729219 2.451381 3.535696 4.854237 1.461386 6.544474 3.540196 4.541376 2.605392 3.735056 1.532126 3.517941 0.000000 1.839609 2.485539 4.555597 2.808316 4.640225 4.692816 1.320723 4.102108 3.167650 2.554492 3.336560 1.511361 3.909984 0.000000 2.620384 4.350393 5.991744 4.343864 5.528455 2.424647 1.407092 2.414492 4.638332 4.486227 4.874882 3.734002 4.803708 2.268198 0.000000 1.779416 4.892592 6.708671 4.480479 6.523812 2.938799 2.360680 3.716717 5.380589 4.833006 5.683234 3.983384 5.872195 2.505429 1.386768 0.000000 4.075549 5.441226 6.787110 5.524002 5.981674 1.268354 2.532873 1.380955 5.514094 5.676008 5.719877 5.052971 5.285176 3.673092 1.498608 2.540891 0.000000 4.678063 3.000355 2.134677 2.650974 4.086997 5.844290 2.792647 4.275834 1.109133 2.177647 2.205897 2.839691 2.680247 3.031466 3.971669 4.869809 4.659367 0.000000 4.612873 2.750566 2.477462 2.124781 5.150017 7.870975 4.325230 6.795266 2.149584 1.110193 2.773983 2.178679 4.266713 3.474069 5.540738 5.794041 6.764799 3.057850 0.000000 5.977166 2.110223 2.604187 4.341035 2.731517 8.079613 4.552477 6.350819 2.192436 2.944834 1.106304 3.135708 2.184036 4.279033 5.958012 6.702955 6.822706 3.075156 2.877894 0.000000 2.877772 2.086990 4.443850 2.953277 4.907645 6.805262 3.377945 6.140808 3.366145 2.205245 3.283655 1.102703 4.435079 2.145807 4.388623 4.325972 5.804383 3.898113 2.407786 3.741822 0.000000 5.166061 2.721944 3.937528 4.679609 2.131932 5.456695 2.717603 3.432391 2.791575 3.807129 2.162088 3.458093 1.110092 3.403100 3.854169 5.030985 4.202832 2.452361 4.576945 3.090523 4.460379 0.000000 6.677302 3.425406 3.460032 5.377803 2.053611 7.148611 4.383401 4.989667 2.940909 4.324494 2.180446 4.419390 1.105121 4.842772 5.594303 6.740574 5.906738 2.955721 4.780782 2.519170 5.362566 1.811409 0.000000 6.783190 4.226150 0.989231 3.922350 4.762916 8.104399 5.107577 6.339711 2.031789 3.282157 2.887613 4.425951 3.489320 5.156003 6.325147 7.191177 6.926006 2.354815 3.450627 2.944404 5.281476 3.901215 3.115364 0.000000 4.548095 4.351704 2.857038 0.990615 6.513184 7.137709 4.293120 6.365861 2.737335 1.996059 4.139700 3.322694 5.275291 3.757034 5.144811 5.345308 6.202938 2.887396 2.370928 4.613761 3.802255 5.183174 5.622709 3.612446 0.000000 5.729197 2.380647 5.081848 5.837232 0.992823 6.961434 4.045203 5.258235 4.016574 4.598810 2.576290 3.751644 1.992279 4.161842 5.178884 6.028533 5.785376 4.281731 4.978272 2.917579 4.309236 2.422874 2.868907 5.250411 6.464766 0.000000 2.531137 5.962242 7.732346 5.376642 7.521227 2.797337 3.400036 4.226593 6.434222 5.858226 6.767437 5.035929 6.905384 3.579681 2.216115 1.087429 2.887588 5.877494 6.802997 7.790047 5.292587 6.020205 7.756159 8.200961 6.199066 7.012517 0.000000 4.884486 4.482113 5.519103 5.266937 4.309166 3.239911 2.359016 1.020172 4.331959 5.012145 4.323268 4.574537 3.530260 3.656160 2.543453 3.928872 2.086184 3.466843 6.043057 5.375898 5.546174 2.423859 3.976934 5.459951 5.827123 4.387394 4.648919 0.000000 5.967646 6.221951 7.122202 6.714819 5.833564 2.588693 3.806437 1.018418 6.021786 6.666553 6.087974 6.230067 5.191829 5.120178 3.357519 4.584208 2.076214 5.067302 7.731136 7.126374 7.147687 4.109672 5.498220 6.973002 7.233184 5.931710 4.950027 1.774359 0.000000 C9H12N2O5S 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 0 248.17169999999987 AuxInfo=1/0/N:13,16,15,11,9,10,12,17,14,8,7,5,3,4,6,2,1/CRV:2.3,3.3,8.3,9.3,11.2,15.1/rA:29SOOOOO1N2NCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s2s9;s2s10;s5s11;s1s7s12;s7;s1s15;s6s8s15;s9;s10;s11;s12;s13;s13;s3;s4;s5;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5413163 0.3008660 0.2440741 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7683 LenP2D= 25100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.64D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.36928673313 -1231.64525190349 0.724034829639 -1232.39319638552 -0.747944482033 -1232.67552767277 -0.282331287250 -1232.67402737535 0.001500297419 -1232.72383108718 -0.049803711825 -1232.72709109452 -0.003260007347 -1232.72728153547 -0.000190440951 -1232.72734331501 -0.000061779538 -1232.72735416293 -0.000010847914 -1232.72735676763 -0.000002604707 -1232.72714474308 0.000212024556 -1232.72714375803 0.000000985046 -1232.72714533716 -0.000001579132 -1232.72714546514 -0.000000127980 -1232.72714553474 -0.000000069597 -1232.72714554580 -0.000000011057 -1232.72714554607 -0.000000000271 -1232.72714554616 -0.000000000093 -1232.72714554617 -0.000000000006 -1232.72714555 20 1.228036487923e+03 -5.695592995618e+03 1.837576730565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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=214388087. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 2.78D+02 7.63D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.38D+02 2.66D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 8.39D-01 8.31D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 1.38D-03 5.87D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 1.67D-07 3.15D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 1.26D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.62D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.002 -6.747 150.450 0.265 17.330 101.321 309.368 -29.342 293.312 6.887 53.323 174.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.700S 2017-07-25T06:24:45.000+02:00 -88.14524 -18.79467 -18.79207 -18.78608 -18.76154 -18.73654 -14.03493 -14.02453 -10.01488 -9.99316 -9.98979 -9.98372 -9.98004 -9.96876 -9.96293 -9.95578 -9.95524 -7.74663 -5.76802 -5.76367 -5.75890 -0.97797 -0.95708 -0.95244 -0.94989 -0.92885 -0.91249 -0.83269 -0.75639 -0.74024 -0.72909 -0.69528 -0.63839 -0.59076 -0.57861 -0.55922 -0.53766 -0.51619 -0.51268 -0.50055 -0.48306 -0.46139 -0.45389 -0.44699 -0.43374 -0.42009 -0.41172 -0.40007 -0.39036 -0.38006 -0.37706 -0.35826 -0.35430 -0.34896 -0.34674 -0.32755 -0.31957 -0.29864 -0.28436 -0.27634 -0.26409 -0.25408 -0.24661 -0.24292 -0.23611 -0.23022 -0.21880 -0.21004 -0.09133 -0.06412 -0.03246 -0.00933 0.02039 0.03292 0.04197 0.04616 0.04911 0.06227 0.08268 0.08958 0.09455 0.09865 0.11528 0.12050 0.12820 0.14186 0.14903 0.15205 0.16285 0.16735 0.17889 0.19041 0.19599 0.20477 0.22244 0.22959 0.23165 0.24245 0.26185 0.26309 0.27573 0.29101 0.30235 0.30804 0.32532 0.32671 0.33321 0.33661 0.34091 0.35633 0.36168 0.36987 0.37694 0.38070 0.38954 0.40142 0.40878 0.41090 0.41424 0.42670 0.45298 0.45752 0.47575 0.48303 0.48638 0.49316 0.51069 0.52173 0.53452 0.55787 0.57069 0.59276 0.61889 0.62552 0.64042 0.64939 0.67499 0.68524 0.70994 0.72751 0.74289 0.76393 0.77754 0.78620 0.78937 0.80809 0.81553 0.82772 0.85531 0.87072 0.87960 0.89372 0.91664 0.92818 0.94232 0.96542 0.97537 0.98113 0.99409 1.01295 1.02372 1.03619 1.05201 1.06627 1.09627 1.10079 1.15621 1.16769 1.17718 1.23450 1.26215 1.27153 1.35059 1.35615 1.41195 1.47388 1.64121 1.66694 1.68660 1.75433 1.76139 5.06674 5.08846 5.18728 7.38717 22.31199 22.41617 22.46615 22.53192 22.54380 22.59531 22.60109 22.63014 22.64482 31.45039 31.53017 41.47292 41.48560 41.51273 41.53927 41.55562 191.64121 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.320233 -0.276408 -0.441453 -0.430175 -0.434818 -0.263412 -0.068013 -0.620481 -0.195569 -0.143511 -0.105672 -0.109555 -0.321135 -0.185232 0.281544 -0.631323 0.132675 0.253237 0.262772 0.255780 0.256665 0.207627 0.201161 0.351041 0.362158 0.358248 0.305046 0.342302 0.336270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O N N C C C C C C C C C 0.320233 -0.276408 -0.090412 -0.068017 -0.076571 -0.263412 -0.068013 0.058091 0.057668 0.119261 0.150108 0.147110 0.087653 -0.185232 0.281544 -0.326277 0.132675 0.00000 -1.38318423e+00 -3.52166245e-01 8.27787490e-01 1.70001964e+02 -6.74748135e+00 1.50449829e+02 2.65090923e-01 1.73295319e+01 1.01321025e+02 -9.8761 -7.0508 0.0018 0.0021 0.0024 2.2625 19.2067 42.9214 56.1750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7938 42.8558 56.1536 68.3090 88.8379 93.3748 114.7020 162.5568 169.3145 206.4675 227.8345 247.3043 280.0815 289.7209 306.0561 350.6091 354.1751 365.9338 420.9464 462.5933 476.1536 484.9849 512.7573 546.2108 557.0604 564.6488 602.4572 607.8735 618.7203 633.1589 661.6604 746.9245 775.1047 790.9138 804.8203 832.4135 900.3667 928.8180 954.3791 961.2762 989.0623 1008.1571 1042.0609 1047.3628 1060.5475 1069.4479 1078.6617 1097.5161 1114.1046 1167.5252 1182.2498 1211.2755 1221.3568 1251.5322 1261.7309 1286.1795 1307.9470 1320.1857 1343.7751 1350.9352 1359.1485 1376.4525 1381.6615 1396.5794 1454.0512 1502.5907 1515.1586 1570.8684 1633.7545 2968.3219 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