Gaussian 09 GINC-KIMIK2081 CBGUSER 000013081 EM64L-G09RevD.01 21-Apr-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 326.73826099999985 0 1 AuxInfo=1/0/N:12,13,8,9,16,17,14,15,10,18,11,1,6,7,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:34ClSSS1P4OOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s5;s5;s6;s7;s2s3;s3;s8;s9;s11;s11;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19988.inp" -scrdir="/scratch/" chk=000013081.chk nprocshared=4 mem=3GB #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 000013081 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 32 32 32 31 16 16 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 34.9688527 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R34 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 5 10 10 11 5 6 7 8 9 12 19 20 13 21 22 23 24 14 15 25 26 27 28 29 30 16 31 17 32 18 33 18 34 1.7208 2.1267 1.8115 1.8194 1.7884 1.962 1.6351 1.6352 1.4181 1.4178 1.5138 1.0938 1.0934 1.5138 1.0937 1.0935 1.0932 1.0933 1.3918 1.392 1.095 1.095 1.0935 1.0951 1.095 1.0936 1.3948 1.0868 1.3949 1.087 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 2 2 2 4 4 6 5 5 6 6 6 12 12 19 7 7 7 13 13 21 2 2 2 3 3 23 3 3 14 8 8 8 25 25 26 9 9 9 28 28 29 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 3 5 5 5 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 10 11 4 6 7 6 7 7 8 9 12 19 20 19 20 20 13 21 22 21 22 22 3 23 24 23 24 24 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 105.2001 100.919 118.6486 106.9094 106.8559 112.0084 112.3179 97.9661 120.3401 120.3478 109.0085 109.5562 109.9464 109.9616 109.5385 108.8193 109.0093 109.6727 109.8678 110.0006 109.5213 108.7588 112.2335 108.5942 109.764 107.6925 110.7697 107.6337 119.8023 119.7738 120.4238 110.6275 110.5784 110.95 106.9011 108.8509 108.8201 110.5738 110.6258 110.9533 106.9004 108.8267 108.8478 119.7852 121.5 118.7126 119.7857 121.1959 119.0185 120.0069 119.1994 120.7936 120.0002 119.2007 120.7992 119.9971 120.0046 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 11 11 11 10 10 2 4 7 2 4 6 5 5 5 5 5 5 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 15 15 3 3 14 14 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 34 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 10 10 10 10 10 10 11 11 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 7 3 23 24 2 23 24 14 15 8 8 8 9 9 9 12 19 20 13 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 16 172.2429 -59.994 44.0967 -175.8884 -56.9465 60.473 -63.61 176.9196 59.4645 -60.0008 119.9798 -69.6064 61.9504 179.9942 69.5536 -62.1976 179.9965 -179.9953 59.6364 -59.9077 179.9992 -59.5134 59.98 59.1326 -59.1052 -179.9504 179.2511 61.0133 -59.8319 -61.2064 -179.4442 59.7106 59.1712 -59.062 -179.9761 -61.1145 -179.3476 59.7382 179.4041 61.171 -59.7432 179.9862 -0.5705 0.0057 179.449 -179.978 -0.0217 0.0025 179.9588 -0.007 179.8882 -179.4658 0.4294 -0.0095 179.9851 -179.9667 0.028 179.9921 0.0001 0.0985 -179.8934 -179.9838 0.0082 0.0217 -179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 204 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 34 34 34 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= 12880 NPrTT= 60452 LenC2= 10516 LenP2D= 30274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.56D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00269 0.00539 0.00584 0.00679 0.00884 0.01064 0.01419 0.01794 0.01928 0.02120 0.02150 0.02156 0.02160 0.02179 0.02247 0.02348 0.02421 0.02962 0.05567 0.05673 0.05699 0.05716 0.05750 0.05841 0.05843 0.05882 0.08454 0.09206 0.09774 0.11228 0.11269 0.11646 0.12564 0.13267 0.13522 0.13696 0.15020 0.15962 0.15992 0.15995 0.16002 0.16002 0.16013 0.16019 0.16041 0.16182 0.16325 0.16792 0.19712 0.20981 0.21973 0.21999 0.22184 0.23006 0.23611 0.23978 0.24322 0.24775 0.24854 0.25007 0.25166 0.26310 0.27453 0.30493 0.31008 0.31607 0.32609 0.34212 0.34233 0.34242 0.34267 0.34375 0.34392 0.34407 0.34410 0.34427 0.34489 0.34646 0.34856 0.35163 0.35179 0.35255 0.35418 0.37672 0.41076 0.41718 0.42495 0.42831 0.43719 0.45034 0.45405 0.46537 0.46675 0.47249 0.48736 RFO step: Lambda=-4.08708089D-08. 1 2 3 0.00183233 0.00000281 0.00000000 0.00000089 0.00000009 0.00000009 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 R34 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 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 3.44522 4.36689 3.59916 3.55735 3.48911 3.89976 3.27793 3.28215 2.82772 2.82228 2.88186 2.09098 2.09068 2.88259 2.09376 2.09096 2.07636 2.07832 2.67345 2.67332 2.08397 2.08427 2.08967 2.08465 2.08405 2.08941 2.67213 2.06835 2.67296 2.06639 2.66261 2.06662 2.66243 2.06673 1.72212 1.74720 1.99181 1.81434 1.80520 2.08410 2.08118 1.63277 2.05568 2.04222 1.84750 1.90027 1.89831 1.95007 1.95757 1.90794 1.84668 1.90195 1.89984 1.95453 1.95521 1.90370 1.94755 1.90195 1.89396 1.85062 1.92759 1.94239 2.08691 2.09617 2.09950 1.93403 1.93366 1.91001 1.89963 1.89713 1.88844 1.93627 1.93067 1.91413 1.89409 1.89364 1.89411 2.09724 2.09348 2.09247 2.09488 2.09308 2.09522 2.07068 2.10719 2.10532 2.07272 2.10517 2.10528 2.07519 2.07672 2.13128 -3.07576 -0.77657 0.91949 2.53599 -1.70951 0.40821 -1.33314 2.88144 0.77511 -1.65013 1.52875 -1.59704 0.64694 2.85729 1.41487 -0.81861 -3.03117 -3.00964 1.17467 -0.90294 3.11240 -1.06621 1.00815 1.06208 -1.04839 -3.12926 3.12814 1.01767 -1.06320 -1.00567 -3.11614 1.08618 1.05518 -1.04780 -3.13644 -1.01481 -3.11779 1.07676 3.12299 1.02001 -1.06863 -3.11337 0.02395 -0.00914 3.12818 3.11723 -0.02685 0.01320 -3.13088 -0.00167 3.13754 -3.13900 0.00022 -0.00633 3.14117 3.13776 0.00208 -3.13330 0.00868 0.01067 -3.13054 3.13729 -0.00468 -0.01021 3.13100 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -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 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00021 -0.00010 0.00003 -0.00006 0.00010 -0.00023 -0.00007 0.00025 0.00002 -0.00007 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00007 0.00019 -0.00068 0.00033 -0.00005 0.00011 0.00041 -0.00001 0.00014 -0.00012 -0.00010 -0.00003 -0.00011 0.00013 0.00006 0.00005 0.00008 0.00007 -0.00006 -0.00004 -0.00004 -0.00001 0.00022 0.00001 -0.00002 -0.00002 0.00000 -0.00019 0.00012 -0.00008 -0.00006 -0.00009 0.00008 0.00002 0.00001 -0.00007 0.00005 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00007 0.00001 -0.00007 -0.00001 -0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00053 0.00045 0.00051 -0.00097 -0.00085 -0.00109 0.00011 -0.00001 0.00024 -0.00059 -0.00021 -0.00018 -0.00073 -0.00017 -0.00191 -0.00124 -0.00157 -0.00097 -0.00105 -0.00103 0.00217 0.00221 0.00221 -0.00099 -0.00099 -0.00112 -0.00102 -0.00102 -0.00115 -0.00082 -0.00082 -0.00095 0.00015 0.00012 0.00014 0.00004 0.00001 0.00003 0.00011 0.00008 0.00010 0.00043 0.00025 0.00005 -0.00013 -0.00037 -0.00026 0.00001 0.00012 -0.00005 -0.00004 0.00013 0.00015 -0.00006 0.00002 -0.00017 -0.00009 -0.00006 0.00000 -0.00007 -0.00002 0.00012 0.00006 0.00004 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00007 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00004 -0.00006 0.00006 0.00006 -0.00001 -0.00003 0.00001 -0.00009 -0.00005 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00016 0.00015 0.00019 0.00022 0.00021 0.00028 0.00040 0.00040 0.00037 0.00042 0.00013 0.00000 -0.00004 -0.00007 -0.00029 -0.00023 -0.00021 -0.00059 -0.00058 -0.00058 0.00077 0.00078 0.00079 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00013 0.00014 0.00016 0.00012 0.00013 0.00015 0.00008 0.00009 0.00011 -0.00031 -0.00019 -0.00002 0.00009 0.00023 0.00019 -0.00005 -0.00010 0.00009 0.00000 -0.00003 -0.00012 0.00007 0.00002 0.00011 0.00007 -0.00002 -0.00007 0.00006 0.00001 -0.00006 -0.00001 -0.00001 0.00004 0.00011 0.00021 -0.00013 0.00002 -0.00006 0.00009 -0.00030 -0.00008 0.00026 0.00003 -0.00007 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00018 0.00015 -0.00074 0.00039 0.00001 0.00010 0.00039 0.00000 0.00004 -0.00018 -0.00012 0.00000 -0.00014 0.00011 0.00008 0.00005 0.00005 0.00008 -0.00009 -0.00001 -0.00003 0.00001 0.00018 0.00002 -0.00001 -0.00001 -0.00004 -0.00016 0.00012 -0.00008 -0.00004 -0.00007 0.00006 0.00000 0.00002 -0.00006 0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00069 0.00060 0.00071 -0.00075 -0.00064 -0.00082 0.00051 0.00039 0.00060 -0.00017 -0.00008 -0.00018 -0.00077 -0.00024 -0.00219 -0.00147 -0.00178 -0.00157 -0.00163 -0.00161 0.00294 0.00299 0.00299 -0.00101 -0.00103 -0.00113 -0.00103 -0.00104 -0.00115 -0.00082 -0.00083 -0.00094 0.00028 0.00026 0.00030 0.00016 0.00014 0.00018 0.00019 0.00017 0.00020 0.00012 0.00006 0.00003 -0.00004 -0.00014 -0.00007 -0.00005 0.00002 0.00003 -0.00003 0.00010 0.00003 0.00000 0.00004 -0.00006 -0.00003 -0.00008 -0.00007 -0.00001 -0.00001 0.00006 0.00006 0.00003 0.00002 3.44533 4.36710 3.59903 3.55737 3.48906 3.89985 3.27763 3.28207 2.82798 2.82232 2.88180 2.09097 2.09064 2.88256 2.09377 2.09094 2.07637 2.07833 2.67344 2.67334 2.08399 2.08425 2.08966 2.08464 2.08406 2.08940 2.67215 2.06835 2.67296 2.06638 2.66258 2.06662 2.66243 2.06672 1.72231 1.74736 1.99107 1.81473 1.80521 2.08420 2.08156 1.63277 2.05572 2.04205 1.84738 1.90026 1.89818 1.95019 1.95766 1.90799 1.84672 1.90203 1.89975 1.95452 1.95518 1.90370 1.94773 1.90197 1.89395 1.85061 1.92756 1.94223 2.08703 2.09609 2.09946 1.93396 1.93372 1.91002 1.89964 1.89706 1.88849 1.93629 1.93070 1.91411 1.89408 1.89365 1.89407 2.09725 2.09349 2.09243 2.09493 2.09308 2.09518 2.07067 2.10717 2.10534 2.07268 2.10518 2.10531 2.07517 2.07671 2.13130 -3.07507 -0.77598 0.92020 2.53524 -1.71015 0.40739 -1.33263 2.88184 0.77572 -1.65031 1.52867 -1.59722 0.64617 2.85705 1.41268 -0.82008 -3.03295 -3.01121 1.17304 -0.90455 3.11534 -1.06322 1.01114 1.06107 -1.04941 -3.13039 3.12711 1.01662 -1.06435 -1.00648 -3.11697 1.08524 1.05546 -1.04754 -3.13614 -1.01464 -3.11764 1.07694 3.12317 1.02017 -1.06843 -3.11325 0.02401 -0.00912 3.12814 3.11710 -0.02692 0.01316 -3.13086 -0.00164 3.13751 -3.13890 0.00025 -0.00632 3.14121 3.13770 0.00205 -3.13338 0.00860 0.01066 -3.13054 3.13736 -0.00463 -0.01018 3.13102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.005535 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.910580e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 5 10 10 11 5 6 7 8 9 12 19 20 13 21 22 23 24 14 15 25 26 27 28 29 30 16 31 17 32 18 33 18 34 1.8231 2.3109 1.9046 1.8825 1.8464 2.0637 1.7346 1.7368 1.4964 1.4935 1.525 1.1065 1.1063 1.5254 1.108 1.1065 1.0988 1.0998 1.4147 1.4147 1.1028 1.1029 1.1058 1.1031 1.1028 1.1057 1.414 1.0945 1.4145 1.0935 1.409 1.0936 1.4089 1.0937 -DE/DX = 0.0|-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|-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 5 10 2 2 2 4 4 6 5 5 6 6 6 12 12 19 7 7 7 13 13 21 2 2 2 3 3 23 3 3 14 8 8 8 25 25 26 9 9 9 28 28 29 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 3 5 5 5 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 10 11 4 6 7 6 7 7 8 9 12 19 20 19 20 20 13 21 22 21 22 22 3 23 24 23 24 24 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 98.6704 100.1074 114.1223 103.9538 103.4304 119.4103 119.2427 93.5506 117.7818 117.0107 105.8539 108.8772 108.7653 111.7309 112.1607 109.317 105.8068 108.9736 108.8527 111.9865 112.0252 109.0738 111.5862 108.9735 108.5159 106.0326 110.4429 111.2907 119.5711 120.1017 120.2925 110.812 110.7905 109.4356 108.8405 108.6973 108.1997 110.94 110.6194 109.6717 108.5232 108.4973 108.5243 120.1627 119.9473 119.8895 120.0277 119.9249 120.0472 118.641 120.7329 120.626 118.7582 120.6173 120.6236 118.8997 118.9872 122.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 5 11 11 11 10 10 2 4 7 2 4 6 5 5 5 5 5 5 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 3 3 15 15 3 3 14 14 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 10 10 10 10 10 10 11 11 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 7 3 23 24 2 23 24 14 15 8 8 8 9 9 9 12 19 20 13 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 -176.2281 -44.4944 52.683 145.3016 -97.9478 23.3888 -76.3833 165.0945 44.4107 -94.5455 87.5911 -91.5037 37.0669 163.7106 81.066 -46.9032 -173.6732 -172.4398 67.3038 -51.7346 178.3275 -61.0892 57.7627 60.853 -60.0681 -179.2931 179.229 58.3079 -60.9171 -57.6205 -178.5416 62.2334 60.4574 -60.0346 -179.7046 -58.1441 -178.6361 61.6939 178.934 58.442 -61.228 -178.383 1.3722 -0.5238 179.2315 178.6044 -1.5384 0.7566 -179.3862 -0.0959 179.7678 -179.8513 0.0124 -0.3626 179.976 179.7803 0.1189 -179.5247 0.4973 0.6114 -179.3666 179.7536 -0.2684 -0.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.73826099999985 AuxInfo=1/0/N:12,13,8,9,16,17,14,15,10,18,11,1,6,7,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,15.4,16.1/rA:34ClSSS1P4OOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2s4;s5;s5;s6;s7;s2s3;s3;s8;s9;s11;s11;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.741107 0.000000 6.292938 3.014263 0.000000 9.133912 3.517592 6.488256 0.000000 8.228970 2.126695 4.826099 1.962036 0.000000 7.954961 3.036347 5.233984 2.987938 1.635140 0.000000 9.454612 3.035392 5.044303 2.993378 1.635232 2.467546 0.000000 7.135015 3.566996 5.711295 3.498684 2.650865 1.418056 3.838066 0.000000 10.268729 3.565153 5.342633 3.508446 2.650866 3.837881 1.417841 5.154702 0.000000 6.873686 1.811508 1.819362 4.953149 3.134419 3.498225 3.322088 4.196419 3.885666 0.000000 4.504571 3.370986 1.788367 6.766855 5.278448 5.434899 5.963447 5.455411 6.507271 2.782260 0.000000 7.503965 4.850326 6.511686 4.845166 3.945989 2.387613 4.794149 1.513764 6.196346 5.063830 6.188573 0.000000 11.419885 4.848500 6.071672 4.854747 3.945997 4.793945 2.387459 6.196352 1.513772 4.714872 7.442846 7.003945 0.000000 3.999819 3.926874 2.758577 7.027104 5.478828 5.213563 6.230933 5.006438 7.027427 3.236004 1.391848 5.440001 7.914486 0.000000 3.999876 3.926077 2.758333 7.169359 5.965471 6.316638 6.817005 6.212580 7.233424 3.845090 1.392024 7.083690 8.296358 2.416035 0.000000 2.703080 4.854269 4.058696 7.656749 6.320567 5.934766 7.285835 5.404095 8.155698 4.505133 2.410719 5.723877 9.135621 1.394832 2.789658 0.000000 2.703171 4.853581 4.058611 7.787401 6.746675 6.923763 7.792902 6.537131 8.333807 4.960759 2.410920 7.303806 9.468334 2.789781 1.394881 2.415904 0.000000 1.720775 5.256685 4.572163 8.016098 6.906505 6.752782 8.002250 6.167575 8.749263 5.231175 2.783796 6.681202 9.847084 2.416011 2.415961 1.394841 1.394829 0.000000 6.075726 3.090541 5.032419 3.883999 2.897639 2.060536 4.225662 1.093847 5.443129 3.747709 4.534720 2.149081 6.576431 4.076013 5.213296 4.389585 5.461823 5.086969 0.000000 7.552022 4.048212 6.517128 3.070427 2.905558 2.065043 4.232648 1.093436 5.450877 5.011692 6.209379 2.143413 6.583384 5.848512 6.798896 6.125190 7.038158 6.721844 1.778696 0.000000 9.762199 3.089552 4.580900 3.892750 2.898486 4.226981 2.061717 5.444495 1.093749 3.372632 5.835263 6.578114 2.149507 6.531884 6.471814 7.695620 7.644679 8.192122 5.517041 5.804011 0.000000 10.750295 4.046793 6.173125 3.081612 2.904935 4.231497 2.063954 5.449940 1.093525 4.735433 7.215798 6.582260 2.143267 7.765873 7.808118 8.806975 8.844194 9.301547 5.802529 5.531117 1.778016 0.000000 7.955855 2.395727 2.390401 5.045437 3.217401 3.731988 2.855199 4.718644 3.193485 1.093185 3.744645 5.545884 3.789543 4.240261 4.778915 5.552349 5.973839 6.299391 4.485203 5.506071 2.687028 4.167597 0.000000 6.660439 2.411670 2.432278 5.171857 3.269584 3.088368 3.518361 3.655338 4.392471 1.093263 2.964043 4.260821 5.120086 2.914097 4.200860 4.135163 5.123910 5.097149 3.244387 4.613873 4.110386 5.258682 1.764756 0.000000 8.594540 5.502009 7.293205 4.927395 4.217010 2.648421 4.837907 2.158342 6.236866 5.719773 7.142168 1.095012 6.908160 6.444849 8.071423 6.797459 8.355516 7.768164 3.062795 2.495199 6.785202 6.554038 6.033402 4.947544 0.000000 7.344598 4.853147 6.022792 5.469916 4.216089 2.647477 4.836961 2.157744 6.235906 4.669385 5.765305 1.095036 6.907246 4.913261 6.807354 5.305034 7.095167 6.422125 2.499767 3.058236 6.550055 6.787926 5.134409 3.722359 1.759359 0.000000 7.132091 5.506620 7.104792 5.490421 4.791647 3.343622 5.799310 2.161254 7.181396 5.812818 6.521700 1.093524 8.057487 5.651695 7.302594 5.666958 7.314247 6.549224 2.496960 2.489613 7.512913 7.517814 6.416732 5.003757 1.780066 1.779743 0.000000 11.144650 4.851343 5.569562 5.478311 4.216440 4.837335 2.647864 6.236480 2.157773 4.308904 7.031798 6.907945 1.095142 7.447882 8.001160 8.729881 9.206409 9.531769 6.548398 6.789530 2.500944 3.058216 3.288603 4.636750 6.871482 6.641350 7.974973 0.000000 12.005396 5.500014 6.923203 4.936278 4.216565 4.836989 2.647723 6.236168 2.158291 5.428792 8.198451 6.907320 1.094964 8.535948 9.100884 9.709299 10.209458 10.485994 6.782956 6.554836 3.063013 2.494714 4.565674 5.666839 6.641668 6.869705 7.974594 1.759399 0.000000 12.130552 5.505017 6.580088 5.501109 4.791715 5.799162 3.343496 7.181454 2.161324 5.418858 8.047175 8.057531 1.093554 8.653539 8.807449 9.898881 10.033686 10.530142 7.511519 7.518802 2.496973 2.489676 4.458886 5.959623 7.975311 7.974477 9.098818 1.779927 1.780017 0.000000 4.843950 4.079331 2.916376 7.032161 5.329073 4.842251 5.895903 4.740532 6.790090 3.055012 2.167778 4.957712 7.529279 1.086845 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 0.74381 1.22405 0.97434 1.00997 1.08861 0.92295 1.79151 1.79532 1.80211 0.22790 0.22758 0.22709 0.78425 0.83285 0.91857 0.70916 0.78522 0.92671 0.74110 1.22726 0.97857 1.00767 1.07801 0.86244 1.79741 1.80274 1.79572 0.21102 0.21016 0.21112 0.68539 0.75516 0.66856 0.63825 0.72851 0.48273 0.74103 1.22736 0.97761 1.00771 1.07871 0.85791 1.78847 1.79688 1.81123 0.21216 0.21133 0.20868 0.57731 0.67896 0.86658 0.23791 0.52448 0.88945 0.74110 1.22728 0.97807 1.00945 1.07232 0.93431 1.79939 1.80108 1.79521 0.21167 0.21134 0.21125 0.70035 0.72226 0.66341 0.74977 0.79717 0.56150 0.74229 1.22723 0.95474 1.02517 1.00031 0.59000 1.83077 1.83052 1.83153 0.16408 0.16477 0.16337 0.58379 0.57161 0.60680 0.45570 0.43486 0.31780 1.13224 0.85953 0.92526 0.93956 1.21534 1.07970 1.17937 0.41206 0.27674 0.42518 1.13224 0.85953 0.92502 0.94308 1.17372 1.10795 1.19258 0.37350 0.30302 0.43930 1.17433 0.81429 0.74798 0.57113 0.86160 0.80557 0.95261 0.11155 0.04612 0.12423 1.17433 0.81429 0.74822 0.57071 0.91665 0.77328 0.92968 0.11376 0.04517 0.12912 1.17424 0.81417 0.70969 0.91171 0.90428 0.92449 0.86589 0.20852 0.22520 0.17139 1.17433 0.81403 0.74359 0.59489 0.85135 0.86734 0.90165 0.11601 0.05097 0.09406 1.17419 0.81434 0.72847 0.66480 0.93948 0.90782 0.88695 0.22890 0.17392 0.14308 1.17419 0.81434 0.72838 0.66546 0.90968 0.92502 0.90003 0.18052 0.20156 0.16134 1.17436 0.81405 0.75679 0.49278 0.86355 0.87203 0.89527 0.10416 0.00370 0.20376 1.17438 0.81403 0.75853 0.51117 0.85683 0.89316 0.87500 0.03439 0.20704 0.09814 1.17435 0.81406 0.75445 0.49816 0.85824 0.89740 0.87782 0.05711 0.19558 0.06879 1.17436 0.81407 0.75561 0.49329 0.87153 0.86362 0.89740 0.13744 0.00458 0.16774 1.17437 0.81399 0.75558 0.60378 0.82016 0.86222 0.91976 0.06656 0.06103 0.08525 0.52014 0.26496 0.51769 0.24589 0.52111 0.26868 0.51758 0.24216 0.50791 0.15706 0.50895 0.17016 0.51139 0.24891 0.51291 0.26637 0.51128 0.27502 0.51268 0.26488 0.51126 0.24845 0.51111 0.27424 0.51797 0.22822 0.51557 0.21744 0.51527 0.22521 0.51473 0.22369 -1.3248 -1.2249 2.4698 3.0587 -150.8783 -137.9004 -148.8846 -10.2802 6.3621 7.2754 -4.9905 7.9873 -2.9969 -10.2802 6.3621 7.2754 -23.5783 18.7139 89.0166 -3.5499 -74.8797 25.5837 -54.8782 -8.7275 24.4326 -9.5961 -9149.5141 -2460.5177 -1149.8111 -136.4334 235.5853 30.1032 139.9068 212.4744 133.1659 -1863.8688 -1719.9837 -616.8326 127.5562 79.5262 -3.5834 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 0 326.73826099999985 AuxInfo=1/0/N:16,17,14,15,10,18,11,1,2,3;12,13,8,9,6,7,5,4/E:(1,2)(3,4);(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;8.1/rA:34ClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s3;s3;s8;s9;s11;s11;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266567 0.000000 6.469412 3.131974 0.000000 8.275706 3.673785 6.583240 0.000000 7.494728 2.310860 4.851200 2.063664 0.000000 6.318238 3.206574 4.690157 3.283780 1.734605 0.000000 8.718176 3.197046 5.267065 3.282865 1.736839 2.529549 0.000000 5.200820 3.984220 5.255999 3.613516 2.769046 1.496365 3.951337 0.000000 10.086485 3.821902 6.130030 3.668437 2.757395 3.963598 1.493487 5.312987 0.000000 7.073901 1.904594 1.882468 5.100249 3.208510 3.309821 3.398637 4.284826 4.269951 0.000000 4.623370 3.657399 1.846359 6.451167 4.902621 4.281938 5.716911 4.323329 6.856605 2.858786 0.000000 4.787732 5.202219 5.792920 5.023682 4.046891 2.410724 4.839888 1.525017 6.294936 5.028629 4.666266 0.000000 11.040084 5.037194 6.832816 5.084584 4.045617 4.874412 2.408001 6.310654 1.525401 5.011706 7.698081 7.039198 0.000000 4.105739 4.769566 2.826423 7.199016 5.569799 4.536923 6.224058 4.455789 7.505842 3.684430 1.414731 4.315446 8.182464 0.000000 4.107812 3.685111 2.833777 6.104109 4.946829 4.504255 6.122059 4.206336 7.213211 3.615526 1.414658 4.784925 8.266466 2.453925 0.000000 2.791403 5.685691 4.149483 7.590049 6.195474 4.969782 7.036588 4.463914 8.403133 4.885728 2.451783 4.058710 9.145104 1.414028 2.838816 0.000000 2.792559 4.804616 4.154003 6.550515 5.634659 4.934859 6.942052 4.207960 8.137798 4.831413 2.450437 4.551685 9.217191 2.836142 1.414468 2.465929 0.000000 1.823133 5.673207 4.646289 7.270963 6.201537 5.134695 7.341156 4.325063 8.668068 5.333988 2.800261 4.174099 9.600779 2.427896 2.429668 1.408990 1.408900 0.000000 4.523348 3.608996 4.694342 3.866574 3.049970 2.129518 4.452722 1.106501 5.749105 4.028970 3.586530 2.190789 6.857630 3.904702 3.222087 3.883944 3.187099 3.521904 0.000000 5.789138 4.478065 6.193273 3.090402 2.922503 2.127959 4.201548 1.106340 5.413364 5.111540 5.305594 2.196019 6.491801 5.520777 5.009794 5.445429 4.918193 5.134524 1.805056 0.000000 10.161782 3.338367 5.694165 3.903571 2.984546 4.381642 2.129347 5.691652 1.107970 3.936309 6.618243 6.786420 2.195439 7.433504 6.935695 8.425008 7.983762 8.647571 5.928569 5.861653 0.000000 10.431314 4.348396 6.963540 3.189368 2.954818 4.289186 2.126688 5.469610 1.106489 5.118055 7.534970 6.535721 2.194788 8.208880 7.727464 8.991969 8.548505 9.125879 5.958348 5.342949 1.803654 0.000000 8.129568 2.489087 2.427647 5.596195 3.710517 4.027938 3.426075 5.187891 4.001609 1.098761 3.798553 5.898690 4.510981 4.545938 4.634819 5.826972 5.895006 6.375047 5.047289 5.960996 3.561218 4.977414 0.000000 6.653261 2.483431 2.489873 4.965164 2.950352 2.542600 3.057691 3.574983 4.223519 1.099798 2.898475 4.115635 4.865744 3.348954 3.752233 4.435227 4.745570 5.005282 3.518626 4.482432 4.177890 5.043793 1.815043 0.000000 5.768533 5.777256 6.529787 5.182574 4.272727 2.664161 4.763706 2.176443 6.182502 5.558266 5.583167 1.102791 6.764137 5.181716 5.812597 4.999442 5.648575 5.235827 3.106567 2.535647 6.833015 6.368329 6.298700 4.567158 0.000000 4.518028 5.128120 5.132216 5.670729 4.351294 2.657259 4.973669 2.176291 6.464764 4.578483 3.994288 1.102949 7.101158 3.421706 4.376608 3.248718 4.242298 3.687376 2.533237 3.110009 6.878015 6.878763 5.435859 3.621438 1.793943 0.000000 4.143515 5.953815 6.454086 5.599483 4.901534 3.385166 5.860040 2.161192 7.287982 5.896115 5.091738 1.105805 8.095514 4.667507 5.001325 4.075220 4.450050 3.946236 2.530637 2.545419 7.753758 7.454516 6.833373 5.050917 1.794658 1.789180 0.000000 10.859153 4.956465 6.264011 5.709783 4.327623 4.950253 2.660629 6.440775 2.178662 4.546144 7.270624 7.055209 1.103147 7.696740 7.997983 8.754902 9.019037 9.340266 6.921110 6.799952 2.539572 3.110828 3.893691 4.423204 6.838206 6.944702 8.144614 0.000000 11.102756 5.675582 7.423829 5.245177 4.300737 4.861966 2.652138 6.239520 2.174381 5.588502 8.102039 6.808926 1.102833 8.436520 8.682254 9.291239 9.512169 9.774651 6.939207 6.354340 3.108626 2.536193 5.207921 5.237410 6.370349 6.938375 7.855071 1.790577 0.000000 12.059061 5.742527 7.627547 5.680237 4.898005 5.896476 3.384010 7.307616 2.164453 5.847695 8.611567 8.101760 1.105667 9.172472 9.143032 10.171818 10.141778 10.597739 7.821487 7.421298 2.544077 2.540856 5.249592 5.831094 7.824674 8.190108 9.144010 1.792586 1.792635 0.000000 4.968467 5.187589 2.946740 7.720561 5.922119 4.844837 6.278734 5.003468 7.539659 3.754473 2.178403 4.709652 8.020815 1.094525 3.444157 2.177149 3.930644 3.423272 4.641999 6.104808 7.502589 8.338039 4.417364 3.340718 5.411037 3.692809 5.188805 7.418165 8.250520 9.012923 0.000000 4.970854 3.265135 2.958572 5.812453 4.841917 4.787779 6.096099 4.602487 7.013377 3.632129 2.177236 5.451515 8.169738 3.443055 1.093484 3.932274 2.178378 3.424663 3.593557 5.264142 6.602685 7.476778 4.576517 4.026715 6.444278 5.176805 5.710738 7.960473 8.687902 8.957731 4.344703 0.000000 2.921596 6.628004 5.011620 8.357365 6.939059 5.549138 7.655048 5.014845 9.068979 5.694230 3.447015 4.284866 9.697291 2.185404 3.932369 1.093611 3.453570 2.179723 4.608235 5.980787 9.179279 9.668302 6.570850 5.120957 5.098201 3.406175 4.207839 9.275931 9.750059 10.754151 2.518352 5.025825 0.000000 2.923552 5.255228 5.018278 6.625669 6.036439 5.493558 7.500913 4.607421 8.631141 5.611755 3.445380 5.084071 9.816758 3.929764 2.184618 3.453620 1.093666 2.179661 3.540848 5.111062 8.454466 8.929924 6.677008 5.590245 6.179457 4.973389 4.831367 9.712056 10.118771 10.703729 5.024263 2.519002 4.351818 0.000000 0.3906281 0.1442301 0.1235829 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= 230 230 230 231 231 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 60452 LenC2= 10705 LenP2D= 31025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2573.03051604236 -2573.03499095191 -0.004474909555 -2573.42628747444 -0.391296522522 -2573.42547728219 0.000810192241 -2573.49157107232 -0.066093790128 -2573.49487958214 -0.003308509820 -2573.49535694777 -0.000477365626 -2573.49539909313 -0.000042145364 -2573.49540157136 -0.000002478227 -2573.49557311438 -0.000171543018 -2573.49557453251 -0.000001418137 -2573.49557378080 0.000000751717 -2573.49557528234 -0.000001501548 -2573.49557529958 -0.000000017232 -2573.49557530114 -0.000000001566 -2573.49557530124 -0.000000000099 -2573.49557530128 -0.000000000037 -2573.49557530124 0.000000000044 -2573.49557530 18 2.566863829922e+03 -1.014530917807e+04 2.977066431894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21210785e-01 -4.81925730e-01 9.71691996e-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 34 17 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033378100 0.027775752 -0.010631038 -0.031511607 -0.011341955 -0.042931251 0.003946961 -0.031099230 0.004023435 0.012395565 0.014190951 -0.047778380 0.007949738 0.009610419 -0.023819081 0.008686325 0.003421408 0.050772978 0.011128701 -0.002285444 0.050201981 -0.017722000 0.024787963 -0.003640753 0.016734484 -0.024366022 -0.009817281 0.012606665 0.004162453 0.027762040 0.004012801 0.001519715 0.001169242 0.004952301 -0.003013772 0.007306125 -0.000219635 0.004300745 0.008250379 -0.001641143 0.007400467 0.007736563 -0.002219836 -0.007778771 -0.007922904 0.000223087 0.010471775 0.009454131 -0.007453741 -0.004251768 -0.010042887 0.020864873 -0.017839836 0.005762169 -0.009837739 -0.003141305 -0.004294080 0.002576627 0.003218191 -0.009398259 -0.007106006 -0.007341888 -0.005175267 0.002821806 0.002360294 -0.009517986 0.001602296 -0.005551865 0.004465794 -0.001198292 0.003415744 0.003294479 0.004967568 0.003321421 0.000057647 -0.003443085 -0.002571655 0.005011871 -0.004409536 0.004717286 -0.002395183 -0.002947730 -0.003131749 0.004949106 0.004883539 0.003387544 0.000009884 0.002318517 -0.005316785 -0.003534526 0.003411864 -0.000548247 0.004716536 0.003155815 -0.003607912 -0.002086756 -0.002526375 0.004551494 0.002071102 -0.003624709 0.000574580 -0.004029826 0.050772978 0.014007109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2573.54356975873 -2573.54359286403 -0.000023105295 -2573.54359197492 0.000000889102 -2573.54359312847 -0.000001153541 -2573.54359316158 -0.000000033111 -2573.54359318258 -0.000000020999 -2573.54359318337 -0.000000000793 -2573.54359318341 -0.000000000038 -2573.54359318341 -0.000000000002 -2573.54359318 9 2.565007872552e+03 -1.013827483120e+04 2.975103902136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716053 -88.106566 -88.106428 -88.070690 -76.497657 -18.805549 -18.803834 -9.985846 -9.966232 -9.964843 -9.963179 -9.958228 -9.939231 -9.938914 -9.938241 -9.936880 -9.900030 -9.897251 -9.195053 -7.707223 -7.706624 -7.671195 -7.020823 -7.007148 -7.006671 -6.468250 -5.730700 -5.730062 -5.725832 -5.725458 -5.715931 -5.715922 -5.697594 -5.684020 -5.683505 -4.685002 -4.684297 -4.683529 -0.968020 -0.936268 -0.827708 -0.785486 -0.751482 -0.721896 -0.708582 -0.697611 -0.690542 -0.675112 -0.646913 -0.589843 -0.581551 -0.577604 -0.561396 -0.543289 -0.521998 -0.473892 -0.462469 -0.445723 -0.440808 -0.432953 -0.431033 -0.428178 -0.419925 -0.405960 -0.394363 -0.384493 -0.373661 -0.371072 -0.368248 -0.352846 -0.349944 -0.344080 -0.342212 -0.337583 -0.333425 -0.318845 -0.312924 -0.310920 -0.296600 -0.294399 -0.281450 -0.259105 -0.255373 -0.253781 -0.239353 -0.232964 -0.224739 -0.217447 -0.212147 -0.110147 -0.073112 -0.067982 -0.040932 -0.037261 -0.028198 -0.024971 0.004278 0.015172 0.018046 0.070600 0.075016 0.077445 0.084855 0.095126 0.100393 0.104473 0.107444 0.122055 0.132349 0.136170 0.142212 0.153582 0.158964 0.159818 0.162162 0.163684 0.168564 0.178853 0.182930 0.185704 0.195820 0.207282 0.212473 0.229049 0.239394 0.241205 0.253247 0.260114 0.263943 0.269206 0.274628 0.282419 0.285416 0.294042 0.307631 0.312945 0.323012 0.328966 0.337042 0.339935 0.351648 0.362647 0.363650 0.372953 0.388918 0.395135 0.397561 0.412243 0.415058 0.420605 0.431703 0.440665 0.451245 0.468252 0.471390 0.482364 0.486054 0.495759 0.505813 0.523046 0.540267 0.560227 0.566320 0.589645 0.597948 0.603180 0.611053 0.618971 0.623214 0.634909 0.662714 0.668561 0.677167 0.693812 0.716270 0.717485 0.727575 0.764371 0.780104 0.796631 0.805285 0.827550 0.847245 0.869406 0.883951 0.888568 0.899518 0.909579 0.916806 0.928595 0.933539 0.958159 0.973350 1.008701 1.014108 1.031690 1.054648 1.065111 1.078744 1.086126 1.092129 1.095678 1.111889 1.124767 1.138311 1.177977 1.188401 1.227338 1.244092 1.267927 1.320985 1.436323 1.549428 1.620467 4.594882 4.632661 4.752118 5.105109 5.120207 5.127329 5.138759 5.144430 5.152654 5.174422 5.202848 5.221254 5.862550 5.893196 5.897335 6.242240 7.272661 7.337127 7.442960 8.790683 22.253963 22.470173 22.474503 22.483590 22.518890 22.545534 22.606991 22.609364 22.616769 22.648880 22.746460 41.419987 41.482614 166.609135 191.459828 191.563480 191.691530 217.690171 137.016891 121.096157 121.096170 121.096326 106.132579 29.118110 29.117998 15.956778 15.957034 15.960461 15.960287 15.956205 15.954865 15.955226 15.954932 15.955113 15.956677 15.956515 21.398099 18.393040 18.393862 18.393004 20.479073 20.497484 20.497687 15.607585 17.453173 17.454168 17.460761 17.461186 17.473599 17.474199 17.448466 17.469470 17.470303 14.671367 14.674001 14.676800 2.528254 2.646197 1.831051 2.212741 1.963972 1.865835 1.621279 1.977426 1.566967 2.087302 2.353222 1.816044 1.495458 1.817116 1.527581 1.614826 2.003015 1.513015 1.710766 1.368162 1.354189 1.257944 1.265134 1.625416 1.135687 1.189512 1.475603 1.771277 1.525772 1.476961 1.255983 1.467251 1.497502 1.401585 1.460074 1.448213 1.176261 1.486792 1.716661 1.883230 2.064811 1.953584 2.381499 1.608047 1.694090 2.091172 1.765352 1.854871 1.840167 1.845491 1.967928 2.962158 1.653282 1.400000 2.315513 2.392618 2.615105 2.447570 2.274755 2.064972 2.493022 1.684417 1.680688 1.927563 1.180163 1.237541 1.258108 1.187282 1.261926 1.342842 1.306990 1.375565 1.395487 1.175883 1.239852 1.144839 1.117623 1.065048 1.369269 1.153676 1.164587 1.289865 1.227886 1.325361 1.245703 1.195713 1.328655 1.344277 1.448346 1.281197 1.521104 1.497389 1.432366 1.301900 1.366758 1.585411 1.470002 1.537412 1.874060 1.468778 1.859996 1.811784 1.691951 1.823995 2.040822 1.597545 1.972645 1.569157 2.658123 1.875323 2.233289 2.341575 2.091543 2.612498 2.324746 2.271913 2.314915 2.531091 2.456911 2.352276 2.535152 2.468398 2.354903 2.661638 2.524663 3.331637 2.396574 2.694375 2.562399 2.615146 2.669210 2.726450 2.785135 2.795874 3.043132 2.707166 2.592785 2.664801 2.488921 2.662970 2.966674 2.706036 2.693407 2.759067 2.929304 2.936713 2.996471 2.743156 2.721849 3.011541 2.984405 3.094240 3.041303 3.024061 2.982501 3.100440 2.946402 3.070640 2.746681 2.516757 3.044694 2.680226 2.810675 2.844980 2.734096 2.915616 2.754635 2.824020 2.793088 2.870031 2.766163 2.831218 2.721091 2.997336 4.749402 5.136505 11.901097 11.495619 11.477320 13.826644 13.863887 13.880032 13.841356 13.846002 13.840536 13.817271 13.882204 13.756691 16.519185 16.514705 16.580193 25.394444 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 0.74384 1.22402 0.97462 1.01039 1.08872 0.92828 1.79705 1.78713 1.80330 0.22816 0.22862 0.22720 0.84632 0.72342 0.93106 0.87035 0.66913 0.96595 0.74115 1.22718 0.97975 1.00723 1.08546 0.88811 1.80155 1.79741 1.79335 0.21125 0.21185 0.21209 0.72579 0.67196 0.62813 0.78200 0.67954 0.50004 0.74107 1.22731 0.97827 1.00758 1.08092 0.86598 1.78827 1.79429 1.81209 0.21251 0.21191 0.20886 0.56924 0.64201 0.87343 0.30063 0.50043 0.93460 0.74115 1.22721 0.97899 1.00906 1.08278 0.93058 1.80148 1.79963 1.79170 0.21158 0.21184 0.21267 0.72142 0.69856 0.60323 0.83785 0.77958 0.59362 0.74239 1.22708 0.95693 1.02442 1.01343 0.62356 1.82836 1.82906 1.82858 0.16599 0.16556 0.16444 0.53060 0.54149 0.55903 0.43895 0.47567 0.28417 1.13251 0.85930 0.94436 0.96629 1.16240 1.11208 1.09991 0.41064 0.35181 0.43382 1.13252 0.85929 0.94565 0.96687 1.06603 1.21002 1.09636 0.31445 0.43737 0.43195 1.17447 0.81423 0.75050 0.60924 0.85401 0.79037 0.92064 0.11735 0.07776 0.11542 1.17446 0.81426 0.75029 0.60200 0.76875 0.88003 0.91784 0.05939 0.13866 0.11325 1.17441 0.81418 0.71315 0.90492 0.81837 0.97006 0.82285 0.16192 0.26792 0.18384 1.17444 0.81406 0.74110 0.61382 0.82012 0.81847 0.92781 0.18738 0.07202 0.05123 1.17422 0.81436 0.72750 0.67914 0.92703 0.91247 0.87921 0.20369 0.19236 0.14081 1.17423 0.81437 0.72781 0.67529 0.90634 0.93045 0.88087 0.18265 0.21923 0.13985 1.17443 0.81406 0.75812 0.53001 0.79214 0.86583 0.94134 0.14602 0.02917 0.16237 1.17444 0.81404 0.76047 0.52496 0.78690 0.87204 0.93778 0.15064 0.04708 0.11966 1.17439 0.81410 0.75493 0.51409 0.81172 0.88030 0.92330 0.18199 0.08651 0.05827 1.17439 0.81410 0.75471 0.51798 0.80745 0.87522 0.93286 0.17168 0.06017 0.09893 1.17453 0.81400 0.75367 0.64064 0.80113 0.77064 0.95538 0.17463 0.03304 -0.01950 0.51408 0.25224 0.51158 0.25034 0.51312 0.26602 0.51199 0.25034 0.50679 0.18116 0.50040 0.15642 0.50823 0.25641 0.50910 0.25675 0.50568 0.27994 0.50865 0.26256 0.50789 0.25377 0.50628 0.28168 0.51212 0.22539 0.51064 0.21760 0.51054 0.22675 0.51023 0.22465 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 34 Cl S S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.047528 0.056183 0.250580 -0.232930 0.600287 -0.473126 -0.460507 -0.224001 -0.218937 -0.831624 -0.220451 -0.650785 -0.651080 -0.213490 -0.188006 -0.199605 -0.207488 -0.098142 0.233679 0.238080 0.220854 0.237672 0.312046 0.343181 0.235358 0.234142 0.214380 0.228797 0.238344 0.212040 0.262497 0.271758 0.262708 0.265116 0.00000 1.29616692e-01 -2.99269811e-01 9.07233314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3295 -0.7607 2.3060 2.4504 -142.8761 -144.6194 -146.3485 -9.6494 4.8420 0.2995 1.7386 -0.0047 -1.7339 -9.6494 4.8420 0.2995 20.5991 2.5816 107.6555 4.6274 -62.9524 45.5506 -73.2440 -1.8097 35.9669 0.4070 -7418.6692 -2788.7557 -1311.3113 488.7825 475.6682 625.0082 68.4337 461.9049 84.0982 -1760.7132 -1497.6965 -692.9228 52.9935 166.9936 190.8735 0 -2573.5435932 7.776E-9 1.562E-5 1.2925878,-0.0035092,-1.2890785,-7.1741029,3.5998842,0.2226486 C01 [X(C11H16Cl1O2P1S3)] 0.1296167 -0.2992698 0.9072333 @ -0.000002018 0.000016274 0.000009781 0.000002317 0.000001690 -0.000006398 -0.000006404 0.000008018 -0.000014133 -0.000010360 -0.000000503 -0.000029289 -0.000027343 0.000006269 0.000082178 0.000070730 -0.000039764 -0.000013627 -0.000008473 0.000028617 0.000000793 -0.000035931 0.000042194 -0.000013371 0.000000742 -0.000019490 -0.000011723 -0.000005768 -0.000013219 -0.000024071 -0.000004537 -0.000000525 0.000017487 -0.000002833 -0.000018030 0.000005476 -0.000009705 -0.000013146 -0.000011185 0.000004643 -0.000001044 -0.000009709 0.000001188 0.000006612 0.000000600 0.000004850 0.000012514 0.000003365 -0.000003521 0.000016504 -0.000000798 0.000008545 -0.000012354 0.000004606 0.000005848 -0.000000565 0.000000381 0.000004106 -0.000002951 0.000012342 -0.000000331 -0.000000564 -0.000012684 -0.000001004 -0.000002387 0.000003253 0.000004105 0.000004153 -0.000005568 0.000000687 -0.000004001 0.000001232 0.000007251 -0.000003885 0.000008958 0.000002437 -0.000000857 0.000003509 0.000010803 0.000002239 0.000008903 -0.000001257 -0.000009433 -0.000007495 0.000000127 -0.000009910 -0.000004020 -0.000002445 -0.000006408 -0.000009100 -0.000003678 -0.000001795 0.000000346 -0.000005236 0.000007581 -0.000000276 0.000002743 -0.000000688 0.000004950 -0.000000277 0.000008854 0.000005286 326.73826099999985 AuxInfo=1/0/N:16,17,14,15,10,18,11,1,2,3;12,13,8,9,6,7,5,4/E:(1,2)(3,4);(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;8.1/rA:34ClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s3;s3;s8;s9;s11;s11;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000013081 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16ClO2PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.73826099999985 0 1 AuxInfo=1/0/N:16,17,14,15,10,18,11,1,2,3;12,13,8,9,6,7,5,4/E:(1,2)(3,4);(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;8.1/rA:34ClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s3;s3;s8;s9;s11;s11;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21074.inp" -scrdir="/scratch/" chk=000013081-Freq.chk nprocshared=4 mem=3GB #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 000013081 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 32 32 32 31 16 16 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 34.9688527 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000081 0.089225 0.029463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.495911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.6193975772 252 556 252 89 89 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 34 34 34 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 0 326.73826099999985 AuxInfo=1/0/N:16,17,14,15,10,18,11,1,2,3;12,13,8,9,6,7,5,4/E:(1,2)(3,4);(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;8.1/rA:34ClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s3;s3;s8;s9;s11;s11;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266566 0.000000 6.469412 3.131974 0.000000 8.275706 3.673785 6.583241 0.000000 7.494729 2.310860 4.851201 2.063664 0.000000 6.318238 3.206574 4.690157 3.283780 1.734606 0.000000 8.718176 3.197047 5.267065 3.282866 1.736839 2.529549 0.000000 5.200821 3.984220 5.255999 3.613515 2.769045 1.496364 3.951337 0.000000 10.086485 3.821903 6.130031 3.668438 2.757395 3.963598 1.493487 5.312987 0.000000 7.073902 1.904595 1.882469 5.100249 3.208510 3.309821 3.398636 4.284826 4.269951 0.000000 4.623370 3.657398 1.846359 6.451167 4.902621 4.281938 5.716910 4.323328 6.856605 2.858786 0.000000 4.787733 5.202219 5.792921 5.023683 4.046892 2.410724 4.839888 1.525018 6.294937 5.028629 4.666267 0.000000 11.040084 5.037195 6.832816 5.084585 4.045618 4.874412 2.408001 6.310654 1.525400 5.011706 7.698081 7.039199 0.000000 4.105738 4.769566 2.826423 7.199016 5.569799 4.536923 6.224057 4.455789 7.505842 3.684430 1.414731 4.315446 8.182465 0.000000 4.107812 3.685111 2.833777 6.104109 4.946830 4.504255 6.122059 4.206336 7.213212 3.615526 1.414658 4.784926 8.266466 2.453925 0.000000 2.791403 5.685691 4.149483 7.590049 6.195475 4.969782 7.036588 4.463914 8.403134 4.885729 2.451783 4.058711 9.145105 1.414028 2.838816 0.000000 2.792559 4.804616 4.154003 6.550514 5.634660 4.934859 6.942052 4.207960 8.137798 4.831413 2.450436 4.551685 9.217191 2.836142 1.414468 2.465928 0.000000 1.823133 5.673207 4.646288 7.270963 6.201537 5.134695 7.341156 4.325064 8.668068 5.333988 2.800261 4.174099 9.600779 2.427895 2.429668 1.408990 1.408899 0.000000 4.523349 3.608996 4.694342 3.866574 3.049970 2.129517 4.452721 1.106501 5.749105 4.028970 3.586529 2.190789 6.857630 3.904702 3.222088 3.883944 3.187099 3.521904 0.000000 5.789138 4.478065 6.193274 3.090402 2.922504 2.127960 4.201548 1.106340 5.413365 5.111540 5.305593 2.196020 6.491802 5.520777 5.009795 5.445429 4.918193 5.134524 1.805056 0.000000 10.161783 3.338368 5.694166 3.903571 2.984546 4.381642 2.129347 5.691652 1.107970 3.936310 6.618243 6.786420 2.195439 7.433505 6.935695 8.425008 7.983762 8.647571 5.928569 5.861653 0.000000 10.431314 4.348397 6.963540 3.189369 2.954818 4.289187 2.126688 5.469610 1.106489 5.118055 7.534970 6.535722 2.194788 8.208881 7.727464 8.991969 8.548505 9.125880 5.958349 5.342950 1.803653 0.000000 8.129569 2.489088 2.427648 5.596196 3.710518 4.027938 3.426075 5.187891 4.001609 1.098761 3.798553 5.898691 4.510981 4.545938 4.634819 5.826972 5.895006 6.375047 5.047289 5.960997 3.561218 4.977414 0.000000 6.653261 2.483431 2.489874 4.965164 2.950352 2.542600 3.057690 3.574982 4.223519 1.099798 2.898475 4.115635 4.865744 3.348954 3.752234 4.435227 4.745570 5.005282 3.518626 4.482432 4.177891 5.043793 1.815044 0.000000 5.768534 5.777256 6.529788 5.182575 4.272727 2.664162 4.763707 2.176444 6.182502 5.558266 5.583167 1.102790 6.764138 5.181716 5.812598 4.999443 5.648575 5.235828 3.106566 2.535648 6.833016 6.368329 6.298701 4.567158 0.000000 4.518028 5.128120 5.132216 5.670729 4.351294 2.657260 4.973669 2.176291 6.464765 4.578483 3.994287 1.102950 7.101159 3.421705 4.376608 3.248718 4.242297 3.687375 2.533236 3.110010 6.878016 6.878764 5.435859 3.621437 1.793944 0.000000 4.143516 5.953815 6.454087 5.599483 4.901534 3.385166 5.860040 2.161193 7.287982 5.896115 5.091738 1.105805 8.095515 4.667507 5.001326 4.075221 4.450050 3.946237 2.530637 2.545418 7.753758 7.454517 6.833374 5.050917 1.794658 1.789180 0.000000 10.859154 4.956466 6.264012 5.709784 4.327623 4.950253 2.660629 6.440775 2.178662 4.546144 7.270624 7.055209 1.103147 7.696740 7.997983 8.754903 9.019037 9.340267 6.921110 6.799952 2.539573 3.110828 3.893691 4.423204 6.838206 6.944702 8.144614 0.000000 11.102756 5.675583 7.423829 5.245177 4.300737 4.861965 2.652138 6.239519 2.174381 5.588502 8.102038 6.808926 1.102833 8.436519 8.682253 9.291239 9.512169 9.774650 6.939207 6.354340 3.108626 2.536193 5.207921 5.237410 6.370349 6.938374 7.855070 1.790577 0.000000 12.059061 5.742527 7.627547 5.680238 4.898005 5.896476 3.384010 7.307616 2.164453 5.847695 8.611567 8.101761 1.105667 9.172472 9.143032 10.171819 10.141777 10.597739 7.821487 7.421299 2.544077 2.540856 5.249592 5.831093 7.824675 8.190109 9.144010 1.792586 1.792636 0.000000 4.968467 5.187589 2.946741 7.720562 5.922120 4.844838 6.278735 5.003469 7.539660 3.754474 2.178403 4.709653 8.020816 1.094525 3.444157 2.177149 3.930644 3.423272 4.641999 6.104809 7.502591 8.338040 4.417365 3.340718 5.411038 3.692809 5.188805 7.418166 8.250521 9.012924 0.000000 4.970854 3.265135 2.958571 5.812454 4.841918 4.787779 6.096099 4.602487 7.013378 3.632130 2.177236 5.451515 8.169738 3.443054 1.093484 3.932274 2.178378 3.424663 3.593558 5.264142 6.602686 7.476779 4.576517 4.026715 6.444279 5.176804 5.710739 7.960473 8.687902 8.957731 4.344703 0.000000 2.921596 6.628004 5.011620 8.357365 6.939059 5.549138 7.655048 5.014845 9.068979 5.694230 3.447015 4.284866 9.697292 2.185403 3.932369 1.093611 3.453569 2.179723 4.608234 5.980786 9.179279 9.668302 6.570851 5.120957 5.098201 3.406175 4.207839 9.275931 9.750058 10.754151 2.518352 5.025825 0.000000 2.923553 5.255227 5.018278 6.625669 6.036439 5.493558 7.500913 4.607421 8.631141 5.611755 3.445380 5.084072 9.816758 3.929764 2.184618 3.453620 1.093666 2.179662 3.540849 5.111061 8.454466 8.929924 6.677008 5.590245 6.179457 4.973389 4.831368 9.712056 10.118770 10.703728 5.024263 2.519001 4.351818 0.000000 C11H16ClO2PS3 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 0 326.73826099999985 AuxInfo=1/0/N:16,17,14,15,10,18,11,1,2,3;12,13,8,9,6,7,5,4/E:(1,2)(3,4);(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.1;8.1/rA:34ClS1SS1POOCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s3;s3;s8;s9;s11;s11;s14;s15;s1s16s17;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906281 0.1442300 0.1235829 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= 12880 NPrTT= 60452 LenC2= 10705 LenP2D= 31025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2573.09859331246 -2572.95535801808 0.143235294378 -2573.34004906762 -0.384691049542 -2573.28319079989 0.056858267735 -2573.52257291772 -0.239382117836 -2573.53731099244 -0.014738074720 -2573.54262716081 -0.005316168367 -2573.54306858930 -0.000441428491 -2573.54311723236 -0.000048643062 -2573.54312457130 -0.000007338938 -2573.54353780092 -0.000413229624 -2573.54353861232 -0.000000811393 -2573.54353832461 0.000000287711 -2573.54353913279 -0.000000808184 -2573.54353920949 -0.000000076701 -2573.54353921276 -0.000000003267 -2573.54353921319 -0.000000000431 -2573.54353921321 -0.000000000019 -2573.54353921321 -0.000000000001 -2573.54353921 19 2.565007924476e+03 -1.013827440104e+04 2.975103539772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.49D+02 8.57D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.97D+02 2.14D+00. 102 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.78D+00 2.27D-01. 102 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.18D-03 6.97D-03. 81 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 5.06D-07 4.97D-05. 11 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 4.00D-11 6.47D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 8.53D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.471 -11.861 221.810 14.235 18.370 174.882 412.481 -2.756 484.753 44.507 64.676 394.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3405.800S 2017-04-21T03:59:39.000+02:00 -100.71605 -88.10656 -88.10644 -88.07069 -76.49766 -18.80555 -18.80384 -9.98584 -9.96623 -9.96483 -9.96319 -9.95823 -9.93924 -9.93892 -9.93825 -9.93689 -9.90002 -9.89726 -9.19505 -7.70724 -7.70661 -7.67120 -7.02082 -7.00715 -7.00667 -6.46825 -5.73071 -5.73005 -5.72584 -5.72545 -5.71595 -5.71591 -5.69760 -5.68402 -5.68351 -4.68500 -4.68430 -4.68353 -0.96802 -0.93627 -0.82771 -0.78549 -0.75148 -0.72190 -0.70859 -0.69761 -0.69054 -0.67511 -0.64691 -0.58984 -0.58156 -0.57760 -0.56140 -0.54329 -0.52200 -0.47389 -0.46247 -0.44572 -0.44081 -0.43295 -0.43103 -0.42818 -0.41993 -0.40597 -0.39436 -0.38449 -0.37366 -0.37108 -0.36825 -0.35285 -0.34994 -0.34408 -0.34221 -0.33758 -0.33343 -0.31884 -0.31293 -0.31092 -0.29660 -0.29440 -0.28145 -0.25911 -0.25538 -0.25378 -0.23935 -0.23296 -0.22474 -0.21744 -0.21215 -0.11015 -0.07312 -0.06799 -0.04095 -0.03727 -0.02820 -0.02497 0.00428 0.01517 0.01804 0.07059 0.07502 0.07744 0.08486 0.09512 0.10039 0.10447 0.10745 0.12205 0.13235 0.13617 0.14222 0.15358 0.15897 0.15982 0.16216 0.16369 0.16856 0.17885 0.18294 0.18571 0.19580 0.20727 0.21245 0.22908 0.23938 0.24120 0.25325 0.26011 0.26395 0.26921 0.27462 0.28243 0.28542 0.29405 0.30762 0.31287 0.32301 0.32893 0.33704 0.33993 0.35166 0.36267 0.36366 0.37298 0.38892 0.39514 0.39756 0.41227 0.41506 0.42058 0.43168 0.44067 0.45127 0.46825 0.47141 0.48240 0.48606 0.49576 0.50583 0.52302 0.54026 0.56022 0.56631 0.58965 0.59796 0.60318 0.61107 0.61898 0.62320 0.63488 0.66271 0.66856 0.67719 0.69384 0.71627 0.71749 0.72759 0.76437 0.78010 0.79664 0.80529 0.82756 0.84723 0.86940 0.88395 0.88857 0.89952 0.90958 0.91681 0.92859 0.93353 0.95816 0.97335 1.00870 1.01411 1.03170 1.05465 1.06511 1.07875 1.08612 1.09214 1.09568 1.11189 1.12476 1.13833 1.17798 1.18839 1.22733 1.24409 1.26793 1.32096 1.43632 1.54942 1.62044 4.59489 4.63264 4.75212 5.10510 5.12021 5.12734 5.13874 5.14444 5.15266 5.17442 5.20285 5.22125 5.86258 5.89322 5.89733 6.24224 7.27265 7.33713 7.44295 8.79068 22.25395 22.47018 22.47450 22.48358 22.51889 22.54552 22.60699 22.60937 22.61676 22.64887 22.74645 41.41999 41.48261 166.60913 191.45982 191.56349 191.69152 217.69017 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 34 Cl S S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.047596 0.056094 0.250594 -0.232837 0.600177 -0.473149 -0.460461 -0.223872 -0.218897 -0.831534 -0.220477 -0.650810 -0.651078 -0.213423 -0.188020 -0.199672 -0.207638 -0.097931 0.233650 0.238068 0.220848 0.237618 0.312032 0.343128 0.235366 0.234151 0.214388 0.228793 0.238330 0.212033 0.262486 0.271739 0.262751 0.265152 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 18 Cl S S S P O O C C C C C C C C C C C -0.047596 0.056094 0.250594 -0.232837 0.600177 -0.473149 -0.460461 0.247845 0.239569 -0.176374 -0.220477 0.033094 0.028078 0.049063 0.083720 0.063079 0.057514 -0.097931 0.00000 -1.09468959e-01 4.64773472e-01 8.37113523e-01 2.66470986e+02 -1.18613736e+01 2.21809923e+02 1.42346741e+01 1.83697665e+01 1.74881861e+02 -10.4779 -5.1943 -2.8785 0.0029 0.0033 0.0033 8.2123 17.3860 18.5673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6546 17.2168 18.4822 28.3552 36.9111 50.7011 56.9334 60.7130 66.3222 83.5326 97.4919 123.7367 150.0667 157.2673 184.7928 201.2284 228.6687 239.6259 240.1959 256.6080 281.7256 290.1495 300.4979 321.8133 327.5255 347.0998 405.6822 410.8810 432.8929 490.2766 504.3161 542.8258 611.5196 619.1401 638.9683 668.8397 699.9810 708.0860 714.8733 811.7441 813.3310 820.6400 828.7953 847.6775 862.7665 886.5183 954.2671 968.5962 990.7612 1014.5913 1026.4960 1066.6788 1072.4947 1098.0767 1102.5368 1107.5687 1133.3783 1135.4611 1147.3337 1178.5739 1231.6284 1255.6294 1257.6810 1281.9640 1352.7501 1357.7325 1357.9201 1375.7454 1394.9908 1395.9367 1400.5951 1454.1826 1456.0717 1456.9675 1474.5671 1476.8827 1486.6478 1488.6330 1572.3748 1576.4906 2981.1969 2990.0222 2996.9294 2997.1715 3046.9946 3054.7977 3055.6119 3092.7359 3093.7128 3110.6195 3112.3580 3151.6826 3153.2051 3161.4739 3174.7989 3180.8631 6.1142 5.4202 5.4046 3.7207 2.9656 7.3619 2.4579 4.2951 2.0328 4.2957 7.9602 6.7712 4.5739 7.9432 4.4656 5.4190 3.9417 1.4419 1.7240 2.3180 6.7834 5.0344 13.0460 5.3169 5.1219 6.5094 8.6681 2.9116 5.7437 4.4422 4.6284 12.6936 8.2324 7.1609 8.0340 6.2678 3.8727 8.0541 7.1414 1.0883 1.0927 1.3986 1.2398 1.5359 4.5803 3.5147 1.3284 1.3688 5.7695 2.3701 2.8694 5.8342 2.0290 1.3695 2.2415 2.2046 1.4251 1.4237 1.0344 1.1154 1.1024 1.1414 1.1340 1.2359 1.2618 3.5852 1.3761 3.9726 1.2317 1.2374 1.0785 2.1842 1.0405 1.0406 1.0516 1.0519 1.0784 1.0778 6.3483 7.9128 1.0561 1.0538 1.0382 1.0371 1.1075 1.0549 1.1078 1.0979 1.0983 1.1019 1.1023 1.1124 1.0892 1.0891 1.0969 1.0979 0.0002 0.0009 0.0011 0.0018 0.0024 0.0111 0.0047 0.0093 0.0053 0.0177 0.0446 0.0611 0.0607 0.1158 0.0898 0.1293 0.1214 0.0488 0.0586 0.0899 0.3172 0.2497 0.6941 0.3244 0.3237 0.4621 0.8405 0.2896 0.6342 0.6291 0.6936 2.2037 1.8138 1.6173 1.9326 1.6520 1.1180 2.3792 2.1503 0.4225 0.4259 0.5550 0.5017 0.6502 2.0088 1.6275 0.7127 0.7566 3.3368 1.4375 1.7814 3.9111 1.3751 0.9729 1.6054 1.5934 1.0786 1.0815 0.8023 0.9128 0.9853 1.0602 1.0569 1.1967 1.3604 3.8939 1.4950 4.4300 1.4122 1.4206 1.2465 2.7214 1.2998 1.3014 1.3472 1.3518 1.4043 1.4072 9.2474 11.5867 5.5303 5.5508 5.4940 5.4890 6.0580 5.8001 6.0939 6.1870 6.1933 6.2821 6.2914 6.5100 6.3807 6.4135 6.5141 6.5449 0.2946 0.0819 0.1945 0.0620 1.7473 0.0942 0.2444 0.5070 4.8353 1.5685 0.2432 7.4980 0.5747 1.3134 0.7222 2.8111 1.3131 0.6069 1.8908 0.5470 13.9723 1.9501 1.4406 4.0478 0.6901 4.0631 68.8032 0.1990 1.5445 25.6304 32.9595 146.1736 7.3578 0.0447 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