Gaussian 09 GINC-KIMIK2033 CBGUSER 000130891 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1366999999999 0 1 AuxInfo=1/0/N:7,8,14,17,15,16,12,13,5,11,6,10,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1s4;s10;s11;s11;s2;s12;s13;s15s16;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s16;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4325.inp" -scrdir="/scratch/" chk=000130891.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 000130891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 6 10 9 14 9 10 6 7 8 18 9 19 20 21 22 23 24 25 11 12 13 15 26 16 27 30 31 32 17 28 17 29 33 1.4203 1.3622 1.3651 1.4311 1.2243 1.2213 1.5407 1.5321 1.5328 1.0974 1.5184 1.0982 1.0952 1.0953 1.0951 1.0955 1.0947 1.0951 1.4847 1.3799 1.38 1.3949 1.0859 1.3948 1.0859 1.0942 1.0942 1.0932 1.3949 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 20 20 21 5 5 5 23 23 24 2 2 3 1 1 4 10 10 12 11 11 15 11 11 16 2 2 2 30 30 31 12 12 17 13 13 17 15 15 16 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 14 7 8 18 8 18 18 5 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 11 11 12 13 13 15 26 26 16 27 27 30 31 32 31 32 32 17 28 28 17 29 29 16 33 33 116.1115 115.56 110.5136 112.524 108.853 109.3234 107.8122 107.6628 110.0622 108.4334 108.1629 112.435 109.577 108.0565 111.7384 110.6434 110.7343 107.7924 108.1215 107.658 110.5647 111.2959 111.6023 107.3357 107.7637 108.103 125.7716 109.7604 124.4549 125.9231 110.8174 123.2595 118.965 118.86 122.175 118.9128 121.7577 119.3291 118.9107 122.5203 118.5637 110.2197 110.2454 108.1165 110.7257 108.7311 108.7351 120.0017 120.01 119.9884 120.0068 120.0215 119.9714 119.993 120.0058 120.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 14 14 9 9 9 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 1 1 5 5 19 19 1 1 4 4 10 10 13 13 10 10 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 10 10 9 9 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 19 4 11 3 6 30 31 32 1 9 19 1 9 19 1 9 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 12 13 12 13 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 33 16 33 15 33 15 33 179.6192 56.2533 -60.6956 0.0009 -179.9444 -0.0023 178.7266 61.4166 -61.1186 -179.8608 61.029 -177.975 -57.7933 -61.4944 59.5016 179.6833 179.2506 -59.7534 60.4283 -64.1861 175.6981 56.4094 60.1899 -59.9259 -179.2146 176.9581 56.8423 -62.4464 -179.8163 -60.6192 60.2477 56.9925 176.1897 -62.9434 -59.8702 59.327 -179.8061 -174.7743 3.9749 63.3001 -117.9506 -57.7571 120.9922 -150.0625 29.8669 29.9905 -150.0802 179.9163 0.1545 -0.0106 -179.7725 -179.9265 0.9203 0.0005 -179.1527 0.0118 -179.9469 179.7796 -0.1792 0.0084 -179.8144 179.1954 -0.6274 -0.0032 179.9597 179.9555 -0.0816 -0.007 -179.9699 179.8159 -0.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8169 LenP2D= 26619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00338 0.00378 0.00400 0.00504 0.01278 0.01580 0.01921 0.02148 0.02154 0.02157 0.02157 0.02158 0.02195 0.02244 0.02261 0.02328 0.02494 0.03468 0.03954 0.04619 0.04988 0.05073 0.05413 0.05477 0.05577 0.05598 0.05619 0.05696 0.08247 0.10250 0.10759 0.14824 0.15823 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16029 0.16037 0.16061 0.16130 0.16215 0.16805 0.17184 0.18103 0.19137 0.21995 0.22014 0.23583 0.23897 0.24804 0.25009 0.25075 0.25510 0.26968 0.28440 0.29146 0.29306 0.29656 0.30596 0.33902 0.34002 0.34128 0.34197 0.34218 0.34245 0.34270 0.34299 0.34331 0.34389 0.34451 0.35166 0.35261 0.35272 0.35282 0.35331 0.36446 0.39606 0.42503 0.43257 0.44437 0.46502 0.46706 0.48335 0.49109 0.50817 0.51522 0.92281 0.93709 RFO step: Lambda=-4.48074446D-08. 1 2 0.00122223 0.00000098 0.00000083 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.78860 2.65755 2.63722 2.80473 2.35505 2.37160 2.93176 2.92122 2.92179 2.09416 2.90330 2.09048 2.08680 2.08825 2.09011 2.08783 2.08862 2.08649 2.81313 2.68230 2.68181 2.66335 2.06928 2.66576 2.06595 2.08425 2.08359 2.07619 2.67537 2.06973 2.67477 2.06992 2.07088 2.02068 2.01694 1.92268 1.95729 1.83548 1.94795 1.89739 1.89864 1.88171 1.90381 1.90537 1.96948 1.92595 1.87686 1.93249 1.92431 1.94687 1.88783 1.88673 1.88374 1.92130 1.95435 1.93180 1.88357 1.89009 1.88072 2.16290 1.89731 2.22289 2.13451 1.95553 2.19300 2.05729 2.13174 2.09415 2.09449 2.07028 2.11841 2.09068 2.08167 2.11082 1.92483 1.91847 1.82861 1.90709 1.94222 1.94165 2.09426 2.09343 2.09550 2.09728 2.09209 2.09381 2.09551 2.09392 2.09376 -2.82284 1.31601 -0.73029 0.05286 -3.10621 -0.02198 3.13286 1.05131 -1.05251 -3.14022 1.11814 -3.06147 -0.96135 -1.06280 1.04078 3.14090 -3.12344 -1.01986 1.08025 -1.11098 3.08369 0.99099 1.07528 -1.01324 -3.10593 -3.11369 1.08098 -1.01171 -3.11956 -1.02421 1.07469 0.99670 3.09204 -1.09225 -1.09679 0.99855 3.09745 -2.98556 0.16986 1.20672 -1.92104 -0.92129 2.23413 -3.08495 0.06115 0.03846 -3.09863 -3.14134 -0.00216 -0.00415 3.13502 3.14040 0.00622 0.00341 -3.13077 0.00164 3.14123 -3.13748 0.00212 -0.00015 -3.13881 3.13390 -0.00476 0.00162 3.14009 -3.13797 0.00050 -0.00237 -3.14084 3.13629 -0.00219 0.00006 0.00006 0.00000 0.00002 -0.00001 0.00006 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00002 -0.00004 -0.00002 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 -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 0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00005 0.00004 -0.00005 0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00008 0.00004 -0.00012 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00016 0.00007 0.00011 -0.00001 0.00019 0.00004 -0.00018 -0.00004 -0.00004 -0.00004 0.00014 0.00024 0.00019 0.00008 0.00018 0.00013 0.00011 0.00021 0.00016 -0.00013 -0.00014 -0.00016 -0.00008 -0.00010 -0.00012 -0.00009 -0.00011 -0.00013 -0.00050 -0.00050 -0.00052 -0.00053 -0.00054 -0.00055 -0.00053 -0.00053 -0.00055 -0.00026 -0.00049 -0.00037 -0.00060 -0.00031 -0.00054 -0.00037 -0.00042 -0.00016 -0.00022 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00004 -0.00007 -0.00001 0.00004 0.00001 0.00006 0.00000 0.00004 0.00004 0.00008 -0.00002 0.00001 -0.00007 -0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00003 -0.00003 0.00001 0.00007 -0.00009 0.00001 0.00000 0.00001 0.00006 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00005 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00023 0.00003 0.00000 -0.00012 0.00002 0.00006 0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00005 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00005 -0.00011 0.00004 -0.00003 -0.00003 0.00007 -0.00001 0.00005 -0.00004 -0.00006 0.00008 -0.00002 0.00008 -0.00003 -0.00004 0.00002 -0.00004 0.00003 0.00003 -0.00005 0.00002 0.00003 0.00003 0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00003 0.00001 0.00060 0.00007 -0.00015 -0.00012 -0.00018 -0.00014 -0.00016 -0.00065 -0.00063 -0.00060 -0.00063 -0.00062 -0.00058 -0.00057 -0.00056 -0.00052 -0.00003 -0.00006 -0.00006 -0.00015 -0.00018 -0.00018 -0.00008 -0.00012 -0.00011 -0.00078 -0.00085 -0.00080 -0.00073 -0.00080 -0.00075 -0.00083 -0.00090 -0.00085 -0.00152 -0.00150 -0.00155 -0.00152 -0.00153 -0.00151 0.00060 0.00063 0.00004 0.00007 0.00003 0.00000 -0.00001 -0.00003 -0.00008 -0.00010 -0.00005 -0.00007 0.00004 0.00007 0.00007 0.00009 0.00007 0.00007 0.00009 0.00009 -0.00002 -0.00007 -0.00005 -0.00009 -0.00003 0.00001 -0.00003 0.00001 0.00005 -0.00002 0.00005 -0.00007 -0.00001 0.00010 -0.00014 0.00001 0.00001 0.00001 0.00010 0.00006 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00005 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00030 0.00001 -0.00001 -0.00011 0.00000 0.00010 0.00004 -0.00003 0.00006 0.00003 -0.00007 0.00006 -0.00009 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00011 -0.00014 0.00002 -0.00005 -0.00003 0.00009 -0.00004 0.00008 -0.00004 0.00002 0.00011 -0.00014 0.00005 -0.00002 -0.00003 0.00000 -0.00005 0.00005 0.00002 -0.00005 0.00003 0.00006 0.00006 0.00005 -0.00010 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00023 0.00010 0.00011 0.00059 0.00026 -0.00010 -0.00030 -0.00022 -0.00018 -0.00020 -0.00050 -0.00039 -0.00040 -0.00055 -0.00043 -0.00045 -0.00046 -0.00034 -0.00036 -0.00016 -0.00021 -0.00022 -0.00023 -0.00028 -0.00030 -0.00018 -0.00022 -0.00024 -0.00128 -0.00136 -0.00132 -0.00126 -0.00134 -0.00130 -0.00135 -0.00143 -0.00140 -0.00178 -0.00199 -0.00192 -0.00212 -0.00185 -0.00205 0.00023 0.00020 -0.00012 -0.00014 0.00001 -0.00003 0.00004 -0.00001 -0.00006 -0.00012 -0.00009 -0.00014 0.00003 0.00010 0.00007 0.00015 0.00007 0.00011 0.00013 0.00017 -0.00004 -0.00006 -0.00012 -0.00013 -0.00001 0.00001 -0.00005 -0.00003 2.78864 2.65753 2.63727 2.80466 2.35504 2.37170 2.93162 2.92123 2.92179 2.09417 2.90340 2.09054 2.08681 2.08823 2.09011 2.08782 2.08863 2.08650 2.81309 2.68234 2.68186 2.66338 2.06927 2.66579 2.06595 2.08426 2.08361 2.07619 2.67540 2.06973 2.67477 2.06993 2.07089 2.02098 2.01696 1.92267 1.95718 1.83548 1.94805 1.89743 1.89861 1.88178 1.90383 1.90530 1.96954 1.92586 1.87687 1.93249 1.92436 1.94686 1.88784 1.88668 1.88374 1.92141 1.95420 1.93182 1.88352 1.89006 1.88082 2.16286 1.89739 2.22285 2.13452 1.95564 2.19287 2.05734 2.13172 2.09412 2.09450 2.07023 2.11846 2.09070 2.08162 2.11084 1.92490 1.91853 1.82866 1.90699 1.94219 1.94161 2.09426 2.09344 2.09549 2.09727 2.09211 2.09380 2.09552 2.09392 2.09374 -2.82261 1.31611 -0.73018 0.05346 -3.10595 -0.02208 3.13256 1.05109 -1.05269 -3.14042 1.11763 -3.06186 -0.96176 -1.06335 1.04035 3.14045 -3.12390 -1.02021 1.07989 -1.11114 3.08348 0.99077 1.07505 -1.01351 -3.10623 -3.11386 1.08076 -1.01195 -3.12083 -1.02557 1.07337 0.99544 3.09070 -1.09355 -1.09814 0.99712 3.09606 -2.98735 0.16787 1.20480 -1.92317 -0.92314 2.23207 -3.08472 0.06135 0.03834 -3.09877 -3.14133 -0.00219 -0.00412 3.13502 3.14034 0.00610 0.00332 -3.13091 0.00166 3.14133 -3.13740 0.00227 -0.00008 -3.13870 3.13403 -0.00459 0.00158 3.14004 -3.13809 0.00037 -0.00238 -3.14083 3.13624 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.005494 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.219232e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 6 10 9 14 9 10 6 7 8 18 9 19 20 21 22 23 24 25 11 12 13 15 26 16 27 30 31 32 17 28 17 29 33 1.4757 1.4063 1.3956 1.4842 1.2462 1.255 1.5514 1.5458 1.5461 1.1082 1.5364 1.1062 1.1043 1.1051 1.106 1.1048 1.1053 1.1041 1.4886 1.4194 1.4192 1.4094 1.095 1.4107 1.0933 1.1029 1.1026 1.0987 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 9 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 20 20 21 5 5 5 23 23 24 2 2 3 1 1 4 10 10 12 11 11 15 11 11 16 2 2 2 30 30 31 12 12 17 13 13 17 15 15 16 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 14 7 8 18 8 18 18 5 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6 4 11 11 12 13 13 15 26 26 16 27 27 30 31 32 31 32 32 17 28 28 17 29 29 16 33 33 115.7763 115.5623 110.1614 112.1442 105.1654 111.6096 108.7125 108.7839 107.8142 109.0801 109.1695 112.8428 110.3489 107.5364 110.7235 110.2548 111.5475 108.1648 108.1016 107.9306 110.0825 111.9757 110.6838 107.9205 108.2941 107.7575 123.9248 108.7079 127.3623 122.2982 112.0435 125.6498 117.8741 122.1395 119.9859 120.0057 118.6184 121.3758 119.7869 119.2708 120.9409 110.2847 109.92 104.7715 109.268 111.2811 111.2482 119.992 119.9446 120.0633 120.1655 119.8681 119.9663 120.0636 119.9728 119.9634 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 14 14 9 9 9 7 7 7 8 8 8 18 18 18 6 6 6 8 8 8 18 18 18 6 6 6 7 7 7 18 18 18 1 1 5 5 19 19 1 1 4 4 10 10 13 13 10 10 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 10 10 9 9 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 19 4 11 3 6 30 31 32 1 9 19 1 9 19 1 9 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 12 13 12 13 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 33 16 33 15 33 15 -161.7367 75.402 -41.8425 3.0289 -177.9725 -1.2591 179.4997 60.2355 -60.3043 -179.9215 64.0645 -175.4093 -55.0816 -60.8939 59.6323 179.9601 -178.96 -58.4338 61.8939 -63.6547 176.6822 56.7796 61.609 -58.0541 -177.9567 -178.4011 61.9358 -57.9668 -178.7373 -58.6832 61.575 57.1066 177.1608 -62.5811 -62.8413 57.2129 177.471 -171.0602 9.732 69.1401 -110.0677 -52.7863 128.0059 -176.7547 3.5036 2.2036 -177.5381 -179.9856 -0.1238 -0.238 179.6237 179.9315 0.3564 0.1951 -179.3801 0.0937 179.9792 -179.7641 0.1213 -0.0086 -179.8405 179.5593 -0.2726 0.093 179.9141 -179.7923 0.0288 -0.1358 -179.9569 179.6959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:7,8,14,17,15,16,12,13,5,11,6,10,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1s4;s10;s11;s11;s2;s12;s13;s15s16;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s16;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579642 0.000000 2.682781 2.305693 0.000000 2.301962 3.751099 2.578334 0.000000 2.427412 2.937494 3.497123 4.237727 0.000000 1.420270 2.360233 2.430654 2.718899 1.540731 0.000000 2.926209 4.316637 4.800148 4.905212 1.532087 2.524984 0.000000 2.969896 3.591938 3.611049 4.942778 1.532778 2.555890 2.500168 0.000000 2.384677 1.365080 1.224293 2.720972 2.542678 1.518445 3.887744 3.047524 0.000000 1.362185 4.041956 2.703233 1.221250 3.691194 2.361289 4.191735 4.234304 2.804147 0.000000 2.344679 5.465030 3.838939 2.384271 4.757368 3.662937 4.999005 5.043818 4.164175 1.484733 0.000000 3.563323 6.452934 4.864433 2.886655 5.970907 4.773119 6.104112 6.389233 5.226151 2.468391 1.379912 0.000000 2.712154 6.003351 4.275691 3.549477 4.846393 4.108911 5.016221 4.752439 4.655537 2.467132 1.379998 2.415912 0.000000 4.746663 1.431144 2.714602 4.507768 4.271742 3.691579 5.709550 4.642251 2.365888 4.989555 6.352798 7.267276 6.898673 0.000000 4.689531 7.760682 6.043535 4.260788 7.069702 6.001824 7.077566 7.331053 6.487971 3.747255 2.389784 1.394883 2.789667 8.556992 0.000000 4.080401 7.390954 5.580438 4.734881 6.149470 5.488311 6.163965 5.958784 6.037680 3.746320 2.389737 2.789610 1.394772 8.246087 2.415875 0.000000 4.895771 8.168358 6.345412 5.019777 7.145886 6.300173 7.103520 7.147549 6.831181 4.244232 2.759500 2.416001 2.415974 8.989738 1.394851 1.394858 0.000000 3.362358 2.622753 3.884092 4.829521 1.097371 2.161199 2.140119 2.138769 2.775738 4.505230 5.705683 6.869150 5.892294 3.899969 8.035374 7.218063 8.186932 0.000000 2.048325 2.587163 3.115275 2.690354 2.171135 1.098207 2.743715 3.497809 2.132012 2.629679 3.988888 4.868457 4.689397 3.937977 6.166529 6.026102 6.658306 2.492212 0.000000 2.658849 4.949452 4.945621 4.796383 2.188495 2.824415 1.095152 2.764336 4.241724 3.877431 4.382096 5.476649 4.234681 6.320648 6.306425 5.264060 6.215313 3.068757 3.153144 0.000000 3.943641 4.969418 5.633052 5.974659 2.174934 3.482169 1.095342 2.745847 4.704576 5.247842 5.997885 7.130037 5.870516 6.304642 8.038589 6.945855 7.957613 2.459870 3.734110 1.769812 0.000000 3.257953 4.450198 5.170677 4.868312 2.175932 2.747036 1.095147 3.463259 4.161576 4.324743 5.214092 6.148328 5.474577 5.876680 7.185651 6.618381 7.391558 2.497563 2.508895 1.773354 1.768292 0.000000 3.961784 4.373782 4.660371 6.002502 2.174636 3.505115 2.721224 1.095456 4.044123 5.270414 6.014679 7.357522 5.616205 5.377886 8.239266 6.730064 7.966591 2.476599 4.326213 3.071720 2.509221 3.733170 0.000000 3.369334 3.161177 3.121315 4.980282 2.183213 2.827472 3.466057 1.094653 2.728456 4.444618 5.339158 6.680865 5.101502 3.942446 7.663255 6.333698 7.514458 2.483548 3.822966 3.790884 3.739781 4.322078 1.764343 0.000000 2.682448 4.281480 3.716232 4.800870 2.187394 2.829406 2.784906 1.095126 3.424933 3.893160 4.407366 5.776115 3.885885 5.309613 6.575671 4.997566 6.248690 3.067156 3.828730 2.599907 3.141715 3.792391 1.769559 1.772725 0.000000 3.930610 6.400025 5.008812 2.669842 6.257152 4.924335 6.426079 6.873420 5.300897 2.696764 2.158848 1.085883 3.404414 7.162410 2.146788 3.875436 3.395457 7.045509 4.807216 5.931119 7.495422 6.307056 7.870225 7.124813 6.399822 0.000000 2.451984 5.576759 3.940952 3.849757 4.195054 3.721937 4.460444 3.847596 4.258488 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13226 0.85934 0.94105 0.89872 1.02390 1.18156 1.26516 0.17931 0.33431 0.44703 1.13230 0.85936 0.94629 0.87630 1.06836 1.15779 1.23091 0.21587 0.33281 0.42288 1.13250 0.85913 0.97648 0.84918 1.21040 1.12743 1.05624 0.36002 0.33828 0.28478 1.13247 0.85918 0.97230 0.85376 1.28983 1.08499 1.02807 0.40211 0.24783 0.34669 1.17429 0.81410 0.72572 0.56353 0.91575 0.83800 0.87716 0.14773 0.04320 0.01178 1.17432 0.81390 0.74449 0.58573 0.72048 0.92241 0.95618 -0.01373 0.05050 0.12896 1.17421 0.81429 0.72560 0.68972 0.92875 0.89166 0.90427 0.21922 0.17420 0.18990 1.17421 0.81429 0.72456 0.69391 0.93376 0.92231 0.87116 0.23447 0.21577 0.13362 1.17453 0.81387 0.80380 0.22107 0.80537 0.85533 0.81673 0.06255 0.10631 0.12890 1.17448 0.81380 0.80621 0.19959 0.91425 0.82292 0.76172 0.03810 0.08547 0.16448 1.17426 0.81380 0.75672 0.43398 0.90560 0.87548 0.87244 -0.07512 0.01049 -0.01732 1.17434 0.81398 0.75459 0.53567 0.92929 0.84900 0.85999 0.04626 0.19723 0.21756 1.17434 0.81393 0.75497 0.54291 0.94916 0.83672 0.85184 0.10220 0.16573 0.15922 1.17427 0.81433 0.75072 0.66159 0.92660 0.81975 0.92238 0.17887 0.11381 0.15964 1.17438 0.81411 0.75608 0.50699 0.93743 0.84322 0.84599 0.07285 0.14692 0.13383 1.17438 0.81410 0.75602 0.50395 0.92486 0.84821 0.85366 -0.04188 0.20005 0.19940 1.17440 0.81412 0.75887 0.50542 0.94721 0.83525 0.83773 0.14088 0.11201 0.10732 0.51713 0.24505 0.51318 0.22033 0.51220 0.24934 0.51465 0.26633 0.51615 0.27043 0.51445 0.26890 0.51673 0.25515 0.51246 0.25799 0.51605 0.21577 0.51682 0.22246 0.52019 0.24307 0.52050 0.24485 0.51438 0.24769 0.51308 0.23676 0.51602 0.24779 0.52020 0.24384 -1.3916 -2.0573 0.0835 2.4852 -76.3225 -99.7721 -99.6657 -3.0414 1.1936 2.8997 15.5976 -7.8520 -7.7456 -3.0414 1.1936 2.8997 28.1950 16.6862 7.1379 -14.7273 36.9811 -13.5902 9.4373 0.9162 -3.5375 19.2630 -3980.8255 -1314.2011 -502.2349 -144.9030 45.2409 -44.0027 6.5193 -11.2377 9.1920 -875.7168 -834.0398 -310.8768 33.3466 3.9247 -8.7044 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 0 220.1366999999999 AuxInfo=1/0/N:7,8,14,17,15,16,12,13,5,11,6,10,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1s4;s10;s11;s11;s2;s12;s13;s15s16;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s16;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662927 0.000000 2.811366 2.332808 0.000000 2.332129 4.004742 3.364433 0.000000 2.446480 3.022275 3.518199 4.208671 0.000000 1.475662 2.383983 2.497472 2.732496 1.551419 0.000000 2.953956 4.366521 4.863068 4.640411 1.545842 2.539629 0.000000 2.958551 3.723648 3.579331 5.085661 1.546144 2.570175 2.557467 0.000000 2.453609 1.395556 1.246239 3.116039 2.572529 1.536360 3.923300 3.076011 0.000000 1.406314 4.251391 3.209066 1.254998 3.728393 2.441347 4.093052 4.349236 3.080617 0.000000 2.401084 5.640113 4.219461 2.443116 4.822240 3.758925 4.988864 5.149757 4.368560 1.488643 0.000000 3.704337 6.602737 5.187115 2.893593 6.118999 4.928281 6.232700 6.543234 5.412446 2.491301 1.419414 0.000000 2.774338 6.273230 4.699424 3.712636 4.941888 4.247987 5.015635 4.901904 4.926034 2.545151 1.419152 2.458095 0.000000 4.882602 1.484200 2.748587 4.979261 4.390679 3.768488 5.806588 4.800410 2.436783 5.323329 6.628556 7.480079 7.279257 0.000000 4.850339 7.923787 6.340722 4.301958 7.257303 6.184469 7.275646 7.517018 6.676602 3.793025 2.449887 1.409386 2.833519 8.768057 0.000000 4.184624 7.652182 5.948911 4.889052 6.299228 5.658593 6.267372 6.145070 6.289571 3.827945 2.448055 2.829344 1.410657 8.597869 2.452650 0.000000 5.042904 8.384260 6.668430 5.126646 7.335315 6.490867 7.291516 7.348354 7.052089 4.314847 2.826918 2.446538 2.449498 9.268214 1.415744 1.415425 0.000000 3.373348 2.636933 3.831515 4.774981 1.108182 2.129437 2.171836 2.173031 2.739671 4.532245 5.760712 6.994804 5.995015 3.943153 8.201903 7.370105 8.366099 0.000000 2.115039 2.557972 3.205648 2.453251 2.196415 1.106232 2.748436 3.527357 2.146707 2.593974 4.024304 4.992627 4.764031 3.974670 6.326904 6.148758 6.818245 2.475806 0.000000 2.643050 4.995542 5.017557 4.471097 2.194810 2.821369 1.104287 2.828660 4.270970 3.703652 4.311137 5.562292 4.164151 6.421888 6.475391 5.325773 6.375893 3.096705 3.128590 0.000000 3.962126 5.047640 5.677546 5.741489 2.189415 3.503906 1.105053 2.793417 4.746505 5.163852 5.983257 7.255132 5.852019 6.423234 8.232369 7.030509 8.135306 2.523677 3.758398 1.789260 0.000000 3.333749 4.458067 5.259972 4.489248 2.206547 2.778801 1.106039 3.526778 4.198788 4.197480 5.205318 6.295833 5.475216 5.933078 7.410182 6.728997 7.599130 2.517834 2.525727 1.789343 1.788024 0.000000 3.959671 4.507265 4.623143 6.105557 2.187312 3.524875 2.783265 1.104831 4.074119 5.364772 6.110944 7.517504 5.744435 5.534977 8.438843 6.910387 8.176450 2.528383 4.362130 3.152786 2.562717 3.797366 0.000000 3.354559 3.319134 3.029236 5.266645 2.211587 2.838843 3.529107 1.105252 2.745398 4.633126 5.481912 6.829743 5.308286 4.118972 7.826820 6.544572 7.705488 2.520549 3.853020 3.855255 3.803196 4.388719 1.787093 0.000000 2.639202 4.412109 3.716972 4.937435 2.194447 2.841451 2.835923 1.104122 3.463959 3.985059 4.494338 5.911624 4.014850 5.480568 6.747362 5.170834 6.437034 3.096899 3.848128 2.659951 3.178016 3.856211 1.790407 1.784670 0.000000 4.043391 6.460283 5.257383 2.552598 6.367106 5.031492 6.532399 6.979837 5.414195 2.663605 2.168573 1.095015 3.440532 7.272580 2.189170 3.924092 3.448368 7.123967 4.896019 5.998659 7.604648 6.438652 7.988164 7.214343 6.490523 0.000000 2.408851 5.864858 4.384498 4.016063 4.208730 3.797424 4.320545 3.963527 4.533965 2.762719 2.174020 3.443513 1.093254 6.914430 3.926654 2.184267 3.446099 5.292206 4.490241 3.480573 5.054853 4.956829 4.741108 4.426894 3.002785 4.332799 0.000000 5.827357 8.727231 7.177488 4.965018 8.240574 7.097588 8.246082 8.565682 7.532785 4.664589 3.442647 2.174167 3.928769 9.509516 1.095254 3.445159 2.181164 9.149104 7.145297 7.467106 9.222663 8.299394 9.502565 8.851811 7.823156 2.526255 5.021898 0.000000 4.827338 8.287288 6.556246 5.850794 6.700239 6.272722 6.618526 6.336096 6.917814 4.715898 3.441034 3.924688 2.174571 9.230614 3.444641 1.095354 2.179918 7.794755 6.865346 5.631887 7.249282 7.199001 6.979361 6.759270 5.281345 5.019429 2.518283 4.349437 0.000000 5.125406 2.134092 2.728800 5.568574 4.561089 4.134971 6.073889 4.606153 2.730709 5.707614 6.890667 7.827198 7.360635 1.102935 9.034419 8.634267 9.396767 4.176021 4.592315 6.644744 6.598921 6.384632 5.282294 3.732469 5.268827 7.745769 6.902157 9.825447 9.165866 0.000000 5.038499 2.129241 2.740077 4.691562 5.048154 4.123487 6.412460 5.500523 2.725458 5.192913 6.438174 7.113030 7.224961 1.102591 8.388509 8.483428 9.004856 4.752833 4.237124 6.913973 7.148107 6.476914 6.346652 4.839592 6.030609 6.801477 7.015648 9.039084 9.195480 1.798544 0.000000 5.700891 2.059478 3.812127 5.727242 4.885415 4.440425 6.212104 5.420124 3.314937 6.166093 7.538542 8.374582 8.224567 1.098674 9.700059 9.571395 10.240604 4.217412 4.475143 6.959025 6.734184 6.225935 6.018101 4.797525 6.224294 8.103585 7.838951 10.422889 10.210674 1.817459 1.816818 0.000000 6.111572 9.460987 7.687556 6.201427 8.363379 7.568567 8.271946 8.303177 8.118375 5.410642 3.922781 3.438843 3.441237 10.317987 2.180696 2.180308 1.095864 9.410355 7.907640 7.314589 9.069600 8.598142 9.087664 8.662154 7.345756 4.356625 4.352283 2.511900 2.509870 10.412232 10.037343 11.304324 0.000000 0.8038256 0.2540340 0.2217693 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9045 NPrTT= 46158 LenC2= 8106 LenP2D= 26290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.04D-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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.457964219824 -804.366290535890 0.091673683934 -804.693081175081 -0.326790639191 -804.744634867773 -0.051553692692 -804.844165950698 -0.099531082926 -804.849451015467 -0.005285064769 -804.849825786670 -0.000374771203 -804.849927175356 -0.000101388686 -804.849942005897 -0.000014830542 -804.849979481547 -0.000037475649 -804.849979216025 0.000000265522 -804.849979748300 -0.000000532275 -804.849979797955 -0.000000049655 -804.849979833936 -0.000000035981 -804.849979836420 -0.000000002484 -804.849979836455 -0.000000000035 -804.849979836440 0.000000000015 -804.849979836 17 8.021935430904e+02 -4.343685353440e+03 1.505208176862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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. -5.47503858e-01 -8.09417946e-01 3.28430954e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005423407 -0.026567949 -0.007543556 -0.008625463 -0.013501788 0.015660587 0.005043746 0.015979290 -0.033278655 -0.017681504 0.036389169 0.029552392 0.005956887 -0.010819065 -0.002758315 -0.026506532 -0.000231732 0.006168978 0.000476938 -0.000134421 0.004918567 -0.001049047 0.003205069 -0.003950443 -0.000745721 -0.014283619 0.014964539 0.042575465 -0.008344583 -0.011126605 -0.036212307 0.000502075 0.006008269 0.016765599 0.013878268 0.011947592 0.007944666 -0.019381346 -0.019268066 -0.014607524 0.017511445 -0.008813586 0.008433992 0.006886591 0.006687257 0.002507122 -0.008029974 -0.009351726 0.012599938 -0.002894872 -0.003040684 -0.004032109 0.006924820 0.002995461 -0.004039886 0.002333164 0.006297506 0.005675041 0.000120129 -0.001468403 -0.003671047 -0.004956485 -0.001172354 0.000480178 0.000518685 0.007878432 -0.003105467 -0.005154226 0.000135972 -0.002225205 0.004689043 -0.005859461 0.005955498 -0.000180245 -0.001065187 -0.005447226 0.003767985 0.002780688 -0.006761607 -0.000269515 0.001024592 0.004624125 0.002975384 0.003148842 0.001533677 -0.004171928 -0.004786719 0.002021713 0.002254886 -0.007070196 0.004028443 0.005494163 -0.002591202 -0.003770347 -0.003221335 0.004444444 0.006434558 -0.001287085 -0.001468961 0.042575465 0.011563332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.874663415902 -804.874669747332 -0.000006331430 -804.874669612733 0.000000134599 -804.874669773561 -0.000000160828 -804.874669780839 -0.000000007278 -804.874669781858 -0.000000001019 -804.874669781924 -0.000000000066 -804.874669781918 0.000000000006 -804.874669782 8 8.009842723642e+02 -4.281198088917e+03 1.474751948774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813605 -18.807300 -18.767191 -18.759484 -10.032604 -10.029163 -9.975616 -9.954502 -9.928806 -9.920158 -9.919827 -9.917721 -9.916531 -9.916506 -9.916129 -9.887063 -9.884896 -1.018954 -1.005556 -0.938798 -0.930563 -0.788782 -0.749375 -0.701972 -0.685218 -0.681528 -0.639871 -0.619089 -0.585036 -0.556547 -0.534467 -0.528661 -0.490798 -0.485046 -0.464510 -0.443096 -0.429366 -0.418154 -0.411691 -0.405213 -0.396394 -0.395649 -0.390749 -0.386430 -0.382441 -0.376834 -0.349195 -0.347405 -0.336885 -0.330603 -0.326549 -0.320230 -0.314558 -0.309198 -0.300953 -0.294317 -0.290711 -0.264780 -0.260431 -0.237812 -0.236113 -0.233411 -0.228840 -0.087158 -0.051154 -0.046069 0.002381 0.029636 0.054313 0.088152 0.096018 0.101149 0.105729 0.113389 0.116199 0.123821 0.128397 0.135549 0.138668 0.144580 0.153914 0.157557 0.161703 0.166267 0.170527 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22.665873 22.676142 22.766797 41.501170 41.539145 41.554484 41.569516 29.115928 29.115050 29.116704 29.116890 15.955839 15.956082 15.957551 15.958502 15.953518 15.956219 15.958846 15.954424 15.954203 15.956286 15.955749 15.956838 15.956735 2.439142 2.524942 2.808162 2.826220 1.511285 1.511408 1.618669 1.617250 1.614932 1.687257 1.342631 1.676639 1.492252 1.739413 1.498269 1.519614 1.439825 1.338956 1.408706 1.380387 1.467444 1.881939 1.459631 1.255758 1.852337 1.314244 1.645422 1.278040 1.428791 1.305586 1.378371 1.071719 1.629879 1.260664 1.572819 1.827302 1.445602 1.455907 1.356630 1.680276 2.353067 2.344362 1.373590 1.222871 2.340234 2.398330 1.797013 2.306038 1.392566 1.910975 2.203697 1.812709 1.290946 1.156829 1.659576 1.694594 1.205623 1.201068 1.212957 1.214554 1.253511 1.325356 1.886609 1.605757 1.370639 1.418244 1.056490 1.360543 1.202889 1.323084 1.968178 1.217338 1.206381 1.436942 1.224750 1.417759 1.772068 1.309088 1.534624 1.787914 1.459719 1.494751 1.653396 1.509281 1.396108 1.603370 1.677026 1.801093 1.569384 1.280350 1.365207 1.871729 1.870754 1.577726 1.748870 1.616965 1.798057 1.891653 1.632145 1.670719 1.656969 1.835474 2.192464 2.166174 2.109598 2.148913 2.099350 2.480516 2.137253 2.199474 1.726029 1.834257 2.125443 2.501710 2.055098 2.461433 1.895579 2.218249 2.214314 2.267312 3.180702 1.981683 2.558403 2.215550 2.873060 2.538551 2.560374 2.531516 2.494185 2.470249 2.788422 2.744181 2.999372 2.868241 2.864859 2.928609 2.850916 2.878780 2.953161 2.962877 2.967740 2.970423 2.872349 2.657122 2.960625 2.675609 2.637180 2.852374 2.826926 2.700137 2.694899 2.659892 2.636540 2.888507 2.674023 2.758687 2.670107 2.863215 2.768113 2.769442 2.866679 3.027127 3.148754 2.914471 5.132335 5.114172 5.387166 5.393232 57.409627 57.409614 57.408001 57.391542 57.405896 57.403492 57.401416 57.396230 57.397318 57.390327 57.383235 57.391038 57.380949 105.848764 105.846251 105.840324 105.839472 8.009842723642D+02 PT2540.400S 2017-07-17T00:22:02.000+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 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.262633 -0.242862 -0.194446 -0.217237 -0.111266 -0.083249 -0.711822 -0.718068 0.211545 0.218973 0.249662 -0.377903 -0.351031 -0.521967 -0.231803 -0.232735 -0.233204 0.237820 0.266486 0.238460 0.219017 0.213422 0.216654 0.228122 0.229549 0.268178 0.260718 0.236740 0.234649 0.237931 0.250153 0.236188 0.235961 0.00000 -10.02916 -9.97562 -9.95450 -9.92881 -9.92016 -9.91983 -9.91772 -9.91653 -9.91651 -9.91613 -9.88706 -9.88490 -1.01895 -1.00556 -0.93880 -0.93056 -0.78878 -0.74937 -0.70197 -0.68522 -0.68153 -0.63987 -0.61909 -0.58504 -0.55655 -0.53447 -0.52866 -0.49080 -0.48505 -0.46451 -0.44310 -0.42937 -0.41815 -0.41169 -0.40521 -0.39639 -0.39565 -0.39075 -0.38643 -0.38244 -0.37683 -0.34920 -0.34740 -0.33688 -0.33060 -0.32655 -0.32023 -0.31456 -0.30920 -0.30095 -0.29432 -0.29071 -0.26478 -0.26043 -0.23781 -0.23611 -0.23341 -0.22884 -0.08716 -0.05115 -0.04607 0.00238 0.02964 0.05431 0.08815 0.09602 0.10115 0.10573 0.11339 0.11620 0.12382 0.12840 0.13555 0.13867 0.14458 0.15391 0.15756 0.16170 0.16627 0.17053 0.17434 0.17950 0.19066 0.19478 0.20262 0.20909 0.21062 0.21632 0.23088 0.23587 0.23846 0.25124 0.25673 0.26172 0.26972 0.27459 0.27751 0.28248 0.29048 0.30164 0.30715 0.32688 0.32896 0.33188 0.34946 0.35081 0.35332 0.36238 0.36927 0.37382 0.38793 0.38831 0.39323 0.40117 0.40997 0.41557 0.42466 0.42589 0.44482 0.45567 0.46412 0.46586 0.48462 0.49493 0.50548 0.51331 0.52801 0.54030 0.55934 0.58710 0.60607 0.60669 0.62111 0.65678 0.67335 0.67948 0.70339 0.71810 0.72127 0.73796 0.77268 0.79821 0.82852 0.83577 0.85011 0.86140 0.89147 0.89941 0.91531 0.92380 0.93367 0.97095 0.98283 0.99192 1.00217 1.03512 1.03980 1.05090 1.05486 1.06930 1.08455 1.10527 1.10770 1.12095 1.12355 1.12947 1.15044 1.17812 1.19271 1.24468 1.26957 1.27965 1.33425 1.34063 1.40427 1.48350 1.67290 1.71574 1.74728 1.82070 22.27778 22.40565 22.47728 22.50119 22.54561 22.55405 22.58421 22.60992 22.63840 22.65806 22.66587 22.67614 22.76680 41.50117 41.53915 41.55448 41.56952 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 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0.11598 0.14039 1.17434 0.81389 0.75310 0.47975 0.88451 0.87912 0.84974 -0.06343 -0.03570 0.05142 1.17441 0.81401 0.75601 0.55801 0.91527 0.86332 0.82420 0.03781 0.18828 0.20861 1.17441 0.81399 0.75575 0.56535 0.93897 0.85280 0.81077 0.08707 0.17144 0.16428 1.17437 0.81433 0.75202 0.67374 0.90083 0.80694 0.92090 0.17377 0.11995 0.16322 1.17441 0.81415 0.75566 0.52356 0.92594 0.85948 0.82121 0.06774 0.13359 0.14626 1.17441 0.81414 0.75559 0.51982 0.91016 0.86468 0.83124 -0.03106 0.17178 0.20825 1.17445 0.81415 0.75989 0.52558 0.93735 0.84381 0.81080 0.13863 0.07685 0.14017 0.51331 0.25723 0.50637 0.22162 0.50859 0.25819 0.51050 0.27364 0.51112 0.27490 0.51077 0.27806 0.51173 0.26072 0.50857 0.26164 0.51052 0.22019 0.51238 0.22318 0.51531 0.25115 0.51538 0.25350 0.50996 0.24967 0.50929 0.24116 0.51296 0.25253 0.51540 0.25229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302187 -0.271906 -0.211927 -0.252007 -0.094849 -0.061067 -0.702614 -0.706336 0.210972 0.228025 0.213260 -0.339946 -0.334809 -0.500066 -0.222013 -0.219013 -0.221690 0.229458 0.272009 0.233219 0.215863 0.213979 0.211162 0.227552 0.229796 0.269293 0.264442 0.233545 0.231112 0.240376 0.249546 0.234505 0.232315 0.00000 -3.05723409e-01 -6.68595415e-01 -1.42170185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7771 -1.6994 -0.3614 1.9033 -73.3372 -96.4190 -104.3379 -2.9762 -0.2951 1.9125 18.0275 -5.0543 -12.9732 -2.9762 -0.2951 1.9125 32.7496 30.5147 0.4641 -12.9733 46.0798 -21.0704 7.2023 -2.2846 -5.2451 19.2393 -4170.8613 -1310.8170 -564.6367 -124.2395 -5.8123 -31.1563 -1.0878 -29.7252 -10.9807 -902.9127 -901.9795 -327.1324 33.4047 -1.6577 -3.0463 0 -804.8746698 8.543E-9 1.892E-5 13.403021,-3.757747,-9.645274,-2.2126975,-0.2194326,1.421861 C01 [X(C13H16O4)] -0.3057234 -0.6685954 -0.1421702 @ 0.000003969 -0.000027874 0.000017470 0.000010364 -0.000004118 -0.000010109 0.000000820 0.000002003 0.000009315 -0.000006311 0.000040718 0.000045385 0.000014047 0.000030727 0.000017962 -0.000046997 -0.000038220 -0.000044142 -0.000015458 0.000006873 0.000008826 -0.000004420 0.000000870 0.000002183 -0.000030415 -0.000000574 -0.000008331 0.000084756 -0.000030442 -0.000078252 -0.000037497 0.000037548 0.000039045 0.000020576 0.000002322 0.000005919 0.000009534 -0.000016893 -0.000016880 -0.000009529 0.000007743 -0.000005796 -0.000002352 0.000008125 -0.000000169 0.000003500 -0.000010731 0.000002554 0.000000343 -0.000009236 0.000000781 -0.000008086 0.000006126 -0.000001480 0.000005704 -0.000003222 0.000013574 -0.000001953 0.000002306 0.000006070 0.000004434 0.000007489 0.000008586 -0.000001567 0.000003930 -0.000002009 0.000007784 0.000002608 -0.000003819 -0.000007778 -0.000003159 0.000012063 0.000001330 -0.000005432 0.000001728 -0.000005569 -0.000003871 -0.000008458 -0.000002147 -0.000000957 0.000011867 0.000003057 -0.000008291 0.000001003 0.000002485 -0.000002450 0.000002114 0.000003558 0.000004375 -0.000005457 0.000000422 0.000001417 -0.000010574 0.000004596 0.000004838 -0.000011531 -0.000001202 -0.000004549 0.000000562 220.1366999999999 AuxInfo=1/0/N:7,8,14,17,15,16,12,13,5,11,6,10,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1s4;s10;s11;s11;s2;s12;s13;s15s16;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s16;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000130891 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:7,8,14,17,15,16,12,13,5,11,6,10,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1s4;s10;s11;s11;s2;s12;s13;s15s16;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s16;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18898.inp" -scrdir="/scratch/" chk=000130891-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 000130891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000082 0.000020 0.015347 0.003439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.635323e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.5872086921 202 472 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:7,8,14,17,15,16,12,13,5,11,6,10,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1s4;s10;s11;s11;s2;s12;s13;s15s16;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s16;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662928 0.000000 2.811366 2.332808 0.000000 2.332129 4.004743 3.364432 0.000000 2.446480 3.022275 3.518198 4.208671 0.000000 1.475663 2.383983 2.497471 2.732496 1.551419 0.000000 2.953957 4.366522 4.863067 4.640411 1.545843 2.539629 0.000000 2.958551 3.723647 3.579330 5.085661 1.546143 2.570175 2.557467 0.000000 2.453609 1.395555 1.246239 3.116039 2.572529 1.536360 3.923300 3.076011 0.000000 1.406314 4.251391 3.209066 1.254998 3.728393 2.441347 4.093052 4.349236 3.080617 0.000000 2.401084 5.640114 4.219460 2.443115 4.822240 3.758925 4.988864 5.149757 4.368560 1.488643 0.000000 3.704337 6.602737 5.187115 2.893593 6.119000 4.928282 6.232700 6.543235 5.412447 2.491301 1.419414 0.000000 2.774337 6.273230 4.699424 3.712636 4.941887 4.247987 5.015634 4.901904 4.926034 2.545151 1.419152 2.458096 0.000000 4.882603 1.484199 2.748587 4.979261 4.390679 3.768487 5.806588 4.800409 2.436783 5.323329 6.628556 7.480080 7.279257 0.000000 4.850338 7.923787 6.340721 4.301957 7.257303 6.184469 7.275645 7.517018 6.676601 3.793024 2.449887 1.409386 2.833519 8.768057 0.000000 4.184624 7.652182 5.948911 4.889051 6.299228 5.658594 6.267372 6.145071 6.289571 3.827945 2.448055 2.829344 1.410658 8.597870 2.452650 0.000000 5.042903 8.384261 6.668430 5.126645 7.335315 6.490868 7.291516 7.348354 7.052090 4.314847 2.826918 2.446538 2.449499 9.268214 1.415744 1.415425 0.000000 3.373349 2.636932 3.831514 4.774981 1.108182 2.129436 2.171837 2.173030 2.739670 4.532245 5.760712 6.994804 5.995015 3.943153 8.201902 7.370105 8.366099 0.000000 2.115040 2.557973 3.205648 2.453252 2.196415 1.106233 2.748436 3.527357 2.146708 2.593974 4.024304 4.992627 4.764031 3.974670 6.326904 6.148759 6.818245 2.475806 0.000000 2.643050 4.995542 5.017556 4.471097 2.194810 2.821369 1.104287 2.828661 4.270971 3.703652 4.311136 5.562292 4.164150 6.421888 6.475390 5.325773 6.375892 3.096706 3.128590 0.000000 3.962127 5.047640 5.677545 5.741489 2.189415 3.503906 1.105053 2.793416 4.746505 5.163852 5.983257 7.255133 5.852019 6.423234 8.232369 7.030510 8.135307 2.523677 3.758398 1.789261 0.000000 3.333749 4.458068 5.259972 4.489248 2.206548 2.778801 1.106039 3.526779 4.198789 4.197480 5.205318 6.295833 5.475215 5.933078 7.410182 6.728997 7.599130 2.517835 2.525726 1.789343 1.788025 0.000000 3.959671 4.507266 4.623142 6.105557 2.187312 3.524875 2.783265 1.104831 4.074119 5.364772 6.110944 7.517505 5.744435 5.534977 8.438843 6.910387 8.176450 2.528383 4.362130 3.152787 2.562717 3.797367 0.000000 3.354559 3.319134 3.029236 5.266646 2.211587 2.838843 3.529108 1.105252 2.745399 4.633127 5.481913 6.829744 5.308286 4.118972 7.826821 6.544573 7.705489 2.520549 3.853021 3.855256 3.803196 4.388720 1.787093 0.000000 2.639201 4.412108 3.716972 4.937435 2.194446 2.841451 2.835922 1.104123 3.463960 3.985059 4.494338 5.911624 4.014849 5.480568 6.747361 5.170835 6.437034 3.096898 3.848128 2.659951 3.178016 3.856211 1.790407 1.784670 0.000000 4.043390 6.460283 5.257382 2.552597 6.367106 5.031492 6.532398 6.979837 5.414195 2.663605 2.168573 1.095015 3.440531 7.272580 2.189169 3.924091 3.448368 7.123966 4.896018 5.998658 7.604647 6.438651 7.988163 7.214343 6.490523 0.000000 2.408851 5.864859 4.384498 4.016063 4.208730 3.797425 4.320545 3.963528 4.533965 2.762719 2.174020 3.443514 1.093253 6.914431 3.926654 2.184267 3.446099 5.292206 4.490241 3.480573 5.054853 4.956830 4.741109 4.426895 3.002786 4.332799 0.000000 5.827356 8.727231 7.177488 4.965018 8.240573 7.097588 8.246082 8.565682 7.532785 4.664589 3.442647 2.174166 3.928770 9.509516 1.095254 3.445159 2.181164 9.149104 7.145296 7.467105 9.222663 8.299394 9.502565 8.851811 7.823156 2.526255 5.021898 0.000000 4.827339 8.287289 6.556246 5.850794 6.700239 6.272722 6.618526 6.336097 6.917815 4.715899 3.441035 3.924689 2.174572 9.230615 3.444641 1.095355 2.179918 7.794756 6.865346 5.631888 7.249283 7.199002 6.979362 6.759271 5.281346 5.019429 2.518283 4.349437 0.000000 5.125405 2.134091 2.728800 5.568574 4.561089 4.134970 6.073889 4.606153 2.730709 5.707613 6.890667 7.827198 7.360635 1.102935 9.034419 8.634267 9.396767 4.176020 4.592316 6.644744 6.598920 6.384632 5.282294 3.732469 5.268827 7.745769 6.902157 9.825447 9.165866 0.000000 5.038499 2.129241 2.740077 4.691562 5.048154 4.123486 6.412461 5.500522 2.725458 5.192913 6.438174 7.113030 7.224961 1.102591 8.388509 8.483428 9.004856 4.752833 4.237124 6.913972 7.148107 6.476914 6.346652 4.839592 6.030609 6.801477 7.015648 9.039083 9.195480 1.798544 0.000000 5.700891 2.059478 3.812127 5.727243 4.885415 4.440425 6.212104 5.420124 3.314937 6.166093 7.538542 8.374582 8.224567 1.098674 9.700059 9.571395 10.240605 4.217411 4.475143 6.959025 6.734183 6.225935 6.018101 4.797525 6.224294 8.103585 7.838951 10.422888 10.210675 1.817459 1.816819 0.000000 6.111571 9.460987 7.687555 6.201426 8.363379 7.568567 8.271945 8.303177 8.118374 5.410642 3.922781 3.438842 3.441237 10.317987 2.180696 2.180307 1.095863 9.410354 7.907640 7.314589 9.069600 8.598142 9.087663 8.662154 7.345755 4.356624 4.352283 2.511899 2.509870 10.412231 10.037342 11.304324 0.000000 C13H16O4 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 0 220.1366999999999 AuxInfo=1/0/N:7,8,14,17,15,16,12,13,5,11,6,10,9,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.1,15.1/rA:33OOO1O1CCCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s2s3s6;s1s4;s10;s11;s11;s2;s12;s13;s15s16;s5;s6;s7;s7;s7;s8;s8;s8;s12;s13;s15;s16;s14;s14;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8038257 0.2540340 0.2217693 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= 9045 NPrTT= 46158 LenC2= 8106 LenP2D= 26290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.04D-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= 196 196 196 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.501676631940 -804.375474406290 0.126202225650 -804.712084653422 -0.336610247132 -804.738459595365 -0.026374941943 -804.865847073807 -0.127387478442 -804.873946568227 -0.008099494420 -804.874380649275 -0.000434081048 -804.874628961000 -0.000248311725 -804.874657437662 -0.000028476662 -804.874660484123 -0.000003046461 -804.874670139353 -0.000009655230 -804.874670355265 -0.000000215913 -804.874670339766 0.000000015499 -804.874670401021 -0.000000061255 -804.874670407746 -0.000000006726 -804.874670408361 -0.000000000614 -804.874670408383 -0.000000000022 -804.874670408384 -0.000000000002 -804.874670408 18 8.009842538309e+02 -4.281198126065e+03 1.474751993134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.24D+02 9.40D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.01D+02 1.77D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 3.00D-01 7.84D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 9.52D-05 1.11D-03. 63 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 2.62D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.95D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 7.89D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.956 0.742 139.134 11.694 -17.780 114.507 333.264 3.916 251.966 43.468 -61.374 218.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1933.500S 2017-07-17T00:30:37.000+02:00 -18.81360 -18.80730 -18.76719 -18.75948 -10.03260 -10.02916 -9.97562 -9.95450 -9.92881 -9.92016 -9.91983 -9.91772 -9.91653 -9.91651 -9.91613 -9.88706 -9.88490 -1.01895 -1.00556 -0.93880 -0.93056 -0.78878 -0.74938 -0.70197 -0.68522 -0.68153 -0.63987 -0.61909 -0.58504 -0.55655 -0.53447 -0.52866 -0.49080 -0.48505 -0.46451 -0.44310 -0.42937 -0.41815 -0.41169 -0.40521 -0.39639 -0.39565 -0.39075 -0.38643 -0.38244 -0.37683 -0.34920 -0.34741 -0.33689 -0.33060 -0.32655 -0.32023 -0.31456 -0.30920 -0.30095 -0.29432 -0.29071 -0.26478 -0.26043 -0.23781 -0.23611 -0.23341 -0.22884 -0.08716 -0.05116 -0.04607 0.00238 0.02964 0.05432 0.08815 0.09602 0.10115 0.10573 0.11339 0.11620 0.12382 0.12840 0.13555 0.13867 0.14458 0.15392 0.15756 0.16170 0.16627 0.17053 0.17435 0.17949 0.19066 0.19479 0.20262 0.20910 0.21062 0.21633 0.23088 0.23588 0.23846 0.25124 0.25674 0.26172 0.26972 0.27459 0.27750 0.28249 0.29048 0.30165 0.30715 0.32688 0.32896 0.33188 0.34945 0.35081 0.35332 0.36238 0.36928 0.37380 0.38793 0.38833 0.39321 0.40117 0.40997 0.41558 0.42466 0.42590 0.44481 0.45567 0.46412 0.46586 0.48462 0.49493 0.50549 0.51331 0.52801 0.54031 0.55937 0.58710 0.60607 0.60669 0.62111 0.65683 0.67336 0.67946 0.70339 0.71810 0.72127 0.73796 0.77269 0.79820 0.82853 0.83577 0.85011 0.86140 0.89147 0.89941 0.91531 0.92380 0.93367 0.97096 0.98282 0.99193 1.00216 1.03513 1.03981 1.05090 1.05487 1.06930 1.08455 1.10527 1.10769 1.12094 1.12355 1.12945 1.15044 1.17812 1.19271 1.24467 1.26956 1.27965 1.33424 1.34063 1.40427 1.48350 1.67291 1.71573 1.74729 1.82071 22.27778 22.40565 22.47728 22.50118 22.54561 22.55405 22.58421 22.60992 22.63839 22.65806 22.66587 22.67614 22.76680 41.50117 41.53915 41.55448 41.56952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302216 -0.271912 -0.211953 -0.252020 -0.094837 -0.061073 -0.702649 -0.706322 0.211027 0.228022 0.213250 -0.339954 -0.334767 -0.500077 -0.222024 -0.219021 -0.221678 0.229472 0.272005 0.233232 0.215869 0.213982 0.211162 0.227545 0.229803 0.269296 0.264437 0.233548 0.231119 0.240375 0.249545 0.234509 0.232307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.302216 -0.271912 -0.211953 -0.252020 0.134635 0.210932 -0.039566 -0.037813 0.211027 0.228022 0.213250 -0.070658 -0.070330 0.224352 0.011524 0.012098 0.010628 0.00000 2.96228672e-01 6.77742608e-01 -1.16873409e-01 2.04956482e+02 7.41598524e-01 1.39133935e+02 1.16942103e+01 -1.77796901e+01 1.14507443e+02 -6.2718 -4.6245 0.0007 0.0008 0.0008 8.9719 21.8210 35.1232 40.4597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7589 35.1113 40.4135 59.2962 75.1161 78.7554 91.1303 105.6904 158.6150 167.9781 183.3552 192.1581 221.3939 236.8373 257.5463 304.1231 313.1847 335.8755 395.8464 402.9657 424.9941 446.6145 465.1314 584.6448 613.8175 622.2897 661.7119 678.3050 700.4803 719.2571 792.3574 795.6652 839.2373 862.0234 863.8175 902.6441 923.5995 953.7375 959.3295 974.9131 990.5112 993.5275 994.8518 1008.2807 1019.4679 1050.7462 1086.7535 1103.1296 1114.4550 1129.1053 1149.3022 1152.7348 1174.0865 1182.4257 1190.8420 1232.9271 1262.8521 1308.9274 1316.0050 1321.7520 1339.0812 1380.1669 1390.1360 1398.9106 1422.7025 1437.9398 1453.0312 1464.0436 1464.9698 1471.5888 1478.1819 1480.7949 1489.1077 1585.5941 1611.8348 1625.9280 1661.0472 2980.5021 2986.0881 3001.6539 3006.4042 3027.9741 3073.6477 3079.4675 3085.7790 3092.2835 3109.6708 3130.0872 3143.1246 3152.0657 3155.4149 3167.7125 3180.4270 4.6497 4.6214 4.5228 2.6309 4.2370 3.5321 1.4172 2.8601 4.7487 3.2185 1.4172 2.8671 2.2505 1.3505 4.7781 3.7828 6.1797 5.0406 2.5780 2.8190 5.7275 4.1993 4.2819 5.0182 6.4418 4.3023 6.7547 5.1258 1.6212 5.5799 5.0245 2.2427 3.7753 4.2686 1.3047 3.8990 1.1979 1.4240 1.6252 3.4943 5.2189 2.2914 1.3951 1.3311 2.9766 3.0072 1.7005 1.9786 1.2819 2.9901 1.4658 2.5666 1.0568 1.1611 1.8604 1.8712 2.1935 1.4373 1.3172 1.5031 1.4165 1.2088 9.9425 1.2068 1.1746 2.2443 1.0497 1.0494 1.0446 1.0521 2.2853 1.0465 1.0571 6.6939 6.1277 10.8278 10.1966 1.0357 1.0360 1.0831 1.0295 1.0836 1.0997 1.0991 1.1003 1.0993 1.1047 1.0855 1.0892 1.1050 1.0940 1.0982 1.0973 0.0013 0.0034 0.0044 0.0055 0.0141 0.0129 0.0069 0.0188 0.0704 0.0535 0.0281 0.0624 0.0650 0.0446 0.1867 0.2061 0.3571 0.3350 0.2380 0.2697 0.6095 0.4935 0.5458 1.0106 1.4300 0.9816 1.7426 1.3895 0.4687 1.7008 1.8586 0.8365 1.5667 1.8689 0.5736 1.8717 0.6021 0.7632 0.8812 1.9568 3.0168 1.3326 0.8135 0.7973 1.8227 1.9562 1.1833 1.4186 0.9381 2.2460 1.1407 2.0094 0.8583 0.9565 1.5544 1.6759 2.0611 1.4509 1.3441 1.5471 1.4965 1.3567 11.3204 1.3914 1.4008 2.7340 1.3058 1.3253 1.3209 1.3424 2.9421 1.3520 1.3810 9.9155 9.3796 16.8653 16.5756 5.4208 5.4428 5.7497 5.4824 5.8534 6.1213 6.1410 6.1730 6.1936 6.2942 6.2663 6.3398 6.4686 6.4179 6.4925 6.5397 1.3649 1.5125 1.3614 0.2173 0.4950 1.1090 0.2503 0.4700 0.9390 0.8823 1.3192 1.6883 3.3506 1.0243 11.0308 11.7257 5.8941 8.7366 4.9765 0.0201 4.1513 1.3376 2.5700 3.4552 0.5357 9.1782 8.7755 15.7676 81.2634 23.4389 3.9203 19.3211 6.1453 2.7925 0.3290 9.2387 5.4126 3.2170 3.4803 35.2526 6.8195 24.4638 0.6530 0.2405 134.2189 269.1386 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