Gaussian 09 GINC-KIMIK2124 CBGUSER 000036966 EM64L-G09RevD.01 4-May-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 302.12831919999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:33FFFFFFOOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s11;s14;s7;s8;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22734.inp" -scrdir="/scratch/" chk=000036966.chk nprocshared=8 mem=31GB #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 000036966 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 19 19 19 19 19 19 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 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 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 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 12 12 12 13 13 13 9 26 11 27 10 12 13 11 22 23 14 24 15 25 16 28 17 18 19 29 20 30 21 31 21 32 33 1.3516 1.3523 1.3515 1.353 1.3515 1.3504 1.4285 0.9727 1.4236 0.9722 1.551 1.5303 1.5264 1.5392 1.0996 1.0981 1.506 1.0932 1.3425 1.0863 1.4721 1.0878 1.3862 1.3861 1.3949 1.0853 1.3949 1.0868 1.3947 1.0861 1.3949 1.0862 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 9 11 7 7 7 10 10 12 9 9 9 11 11 22 8 8 8 10 10 14 1 1 1 2 2 3 4 4 4 5 5 6 11 11 15 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 26 27 10 12 13 12 13 13 11 22 23 22 23 23 10 14 24 14 24 24 2 3 9 3 9 9 5 6 9 6 9 9 15 25 25 16 28 28 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 107.8851 107.5471 109.6647 107.4544 107.3095 109.1702 112.9015 110.1846 116.9385 107.254 108.9265 107.4978 108.6817 107.1245 110.8739 107.2548 108.1144 110.4027 111.0726 109.0069 107.2788 107.5144 111.5874 107.4994 111.2776 111.4597 107.4255 106.8161 111.3073 107.6331 111.3268 112.0794 123.3293 115.2451 121.3966 125.1541 119.1384 115.7067 119.3598 119.3763 121.2639 119.3691 123.1831 117.4329 119.3632 121.5183 119.1185 119.9982 120.0396 119.9614 120.0034 120.0089 119.9877 120.0022 120.003 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 26 26 26 27 27 27 7 7 7 12 12 12 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 10 10 10 12 12 12 9 9 9 22 22 22 23 23 23 8 8 10 10 24 24 11 11 25 25 14 14 28 28 15 15 18 18 15 15 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 12 13 10 14 24 11 22 23 11 22 23 11 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 24 8 14 24 8 14 24 15 25 15 25 15 25 16 28 16 28 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33 -178.2988 -59.7502 58.7296 -63.068 176.326 58.9118 -62.5209 58.2088 173.8315 179.9977 -59.2725 56.3502 57.0804 177.8102 -66.5671 -58.8672 -178.6613 61.351 59.9997 -59.7943 -179.7821 -175.4758 64.7302 -55.2576 -179.0459 61.1296 -59.4873 60.0037 -59.8208 179.5624 -62.347 177.8285 57.2116 61.9728 -179.3062 -58.2618 -58.6283 60.0927 -178.8628 -174.2547 -55.5337 65.5107 -116.9758 61.0856 122.1199 -59.8186 -0.1467 177.9148 179.6819 0.0198 1.7361 -177.926 19.9928 -159.9937 -160.3347 19.6788 -179.9864 1.4529 -0.0002 -178.5609 179.9928 0.0667 0.0066 -179.9195 0.0002 -179.6769 178.6429 -1.0341 -0.0129 179.9977 179.915 -0.0744 -0.0065 -179.9202 179.6708 -0.2429 0.0129 179.9266 -179.9977 -0.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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= 11325 NPrTT= 59130 LenC2= 9254 LenP2D= 29681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.68D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00251 0.00490 0.00534 0.00678 0.00806 0.01083 0.01357 0.01653 0.01915 0.02051 0.02156 0.02157 0.02158 0.02160 0.02180 0.02199 0.02216 0.02250 0.02825 0.03763 0.04736 0.04915 0.05351 0.05899 0.06871 0.07467 0.07856 0.08189 0.08522 0.08636 0.08751 0.09437 0.12246 0.14749 0.15569 0.15875 0.15999 0.16000 0.16002 0.16006 0.16036 0.16533 0.17134 0.17793 0.19270 0.19968 0.21595 0.21988 0.22014 0.22081 0.23389 0.23641 0.24480 0.24664 0.25566 0.25953 0.26631 0.27153 0.28032 0.28660 0.30124 0.31840 0.33738 0.33908 0.34610 0.35080 0.35168 0.35248 0.35263 0.35269 0.35324 0.35430 0.35829 0.36373 0.37736 0.41669 0.42115 0.42424 0.43525 0.45154 0.46497 0.47428 0.47899 0.48431 0.51520 0.52536 0.53231 0.54251 0.54644 0.55233 0.55369 0.56937 RFO step: Lambda=-7.71125201D-08. 1 2 0.00102902 0.00000046 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.65545 2.65112 2.67862 2.65114 2.65760 2.67862 2.74858 1.87748 2.77736 1.87981 2.93499 2.96026 2.96249 2.95673 2.08677 2.08663 2.85363 2.09265 2.57340 2.07520 2.79119 2.08128 2.69248 2.68999 2.66215 2.07046 2.66674 2.07386 2.67713 2.07094 2.67099 2.07054 2.07033 1.94141 1.86578 1.90414 1.88818 1.88553 1.91296 1.94368 1.92817 2.00105 1.89546 1.89409 1.86415 1.92392 1.88147 1.91785 1.86133 1.93295 1.91642 1.91560 1.91906 1.87081 1.85992 1.92377 1.87913 1.97858 1.94615 1.86777 1.87740 1.97796 1.85504 1.94362 1.93602 2.15639 1.99771 2.12908 2.22206 2.05417 2.00695 2.15025 2.07181 2.06112 2.10791 2.09365 2.08161 2.11522 2.07849 2.08947 2.10233 2.08972 2.09113 2.09493 2.09234 2.09592 2.08485 2.09837 2.09996 3.10986 -1.09333 0.99435 -1.01458 -3.09078 1.10472 -0.58170 1.50138 -2.74094 -2.64623 -0.56315 1.47771 1.49800 -2.70210 -0.66124 -0.98598 -3.08295 1.07608 1.08844 -1.00854 -3.13269 -3.04661 1.13961 -0.98454 -2.91597 1.26024 -0.80204 1.27646 -0.83052 -2.89281 -0.85372 -2.96069 1.26021 1.29122 -2.94992 -0.83843 -0.80928 1.23277 -2.93893 -2.84873 -0.80668 1.30481 -2.35530 0.78309 1.85076 -1.29404 -0.25864 2.87974 -3.12184 0.02273 0.02319 -3.11542 -0.02110 3.12361 3.11758 -0.02090 -3.13861 -0.00261 -0.00012 3.13588 3.13992 -0.00036 0.00128 -3.13899 -0.00122 3.13916 -3.13725 0.00313 -0.00112 -3.14159 3.13915 -0.00132 0.00139 -3.14137 -3.13899 0.00143 -0.00024 -3.14066 3.14024 -0.00018 -0.00002 0.00004 0.00003 -0.00004 0.00004 0.00010 0.00002 0.00000 -0.00005 -0.00002 -0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 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 0.00000 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 -0.00002 0.00004 0.00014 -0.00004 0.00002 0.00018 0.00001 0.00001 -0.00008 -0.00004 -0.00006 0.00002 -0.00011 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 -0.00007 0.00018 -0.00010 -0.00017 0.00006 0.00011 -0.00011 -0.00002 0.00002 0.00003 0.00009 -0.00001 -0.00004 -0.00003 0.00006 0.00011 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0.00007 -0.00001 -0.00011 0.00003 0.00020 0.00000 0.00000 -0.00007 0.00000 0.00010 -0.00004 -0.00011 -0.00007 0.00001 0.00001 0.00008 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00001 -0.00005 -0.00010 0.00009 -0.00006 0.00007 0.00005 -0.00004 -0.00001 0.00005 0.00002 -0.00001 -0.00003 0.00002 0.00008 -0.00006 0.00003 -0.00002 -0.00005 0.00006 -0.00007 0.00002 -0.00001 -0.00010 0.00010 0.00000 -0.00013 0.00007 -0.00005 0.00019 -0.00009 -0.00005 0.00002 0.00003 0.00007 0.00000 -0.00007 0.00005 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00052 -0.00068 -0.00062 0.00080 0.00071 0.00075 -0.00076 -0.00076 -0.00076 -0.00057 -0.00057 -0.00058 -0.00064 -0.00064 -0.00065 0.00030 0.00028 0.00030 0.00015 0.00013 0.00014 0.00023 0.00021 0.00022 0.00036 0.00017 0.00016 0.00032 0.00013 0.00013 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0.00003 0.00002 -0.00005 0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00056 -0.00087 -0.00064 0.00115 0.00096 0.00103 -0.00031 -0.00036 -0.00038 -0.00020 -0.00025 -0.00026 -0.00033 -0.00038 -0.00040 0.00088 0.00090 0.00091 0.00065 0.00067 0.00068 0.00076 0.00078 0.00079 0.00081 0.00056 0.00069 0.00089 0.00064 0.00077 0.00099 0.00073 0.00087 0.00010 0.00023 0.00017 0.00018 0.00032 0.00026 0.00015 0.00029 0.00023 -0.00066 -0.00066 -0.00074 -0.00074 -0.00068 -0.00067 -0.00003 -0.00008 -0.00004 -0.00009 -0.00049 -0.00047 -0.00044 -0.00042 -0.00002 -0.00012 -0.00004 -0.00013 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00011 0.00011 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 2.65541 2.65123 2.67875 2.65100 2.65764 2.67900 2.74859 1.87749 2.77720 1.87977 2.93502 2.96024 2.96227 2.95661 2.08678 2.08665 2.85371 2.09266 2.57342 2.07516 2.79121 2.08126 2.69251 2.68997 2.66214 2.07046 2.66674 2.07386 2.67713 2.07094 2.67098 2.07055 2.07033 1.94146 1.86591 1.90402 1.88826 1.88551 1.91273 1.94381 1.92834 2.00091 1.89544 1.89416 1.86421 1.92401 1.88144 1.91782 1.86138 1.93295 1.91656 1.91552 1.91898 1.87089 1.85986 1.92372 1.87906 1.97846 1.94638 1.86778 1.87733 1.97811 1.85493 1.94380 1.93586 2.15632 1.99775 2.12911 2.22209 2.05419 2.00690 2.15029 2.07177 2.06112 2.10789 2.09365 2.08163 2.11523 2.07848 2.08947 2.10235 2.08970 2.09114 2.09493 2.09236 2.09590 2.08485 2.09840 2.09993 3.10929 -1.09419 0.99371 -1.01343 -3.08982 1.10575 -0.58202 1.50102 -2.74132 -2.64643 -0.56340 1.47745 1.49767 -2.70248 -0.66164 -0.98510 -3.08205 1.07700 1.08908 -1.00787 -3.13201 -3.04584 1.14039 -0.98375 -2.91516 1.26080 -0.80135 1.27735 -0.82988 -2.89203 -0.85273 -2.95996 1.26107 1.29132 -2.94969 -0.83826 -0.80909 1.23309 -2.93867 -2.84857 -0.80639 1.30503 -2.35596 0.78243 1.85002 -1.29478 -0.25932 2.87907 -3.12188 0.02264 0.02316 -3.11551 -0.02159 3.12313 3.11714 -0.02132 -3.13863 -0.00273 -0.00015 3.13575 3.13993 -0.00034 0.00131 -3.13896 -0.00120 3.13917 -3.13714 0.00323 -0.00111 -3.14158 3.13915 -0.00132 0.00141 -3.14136 -3.13896 0.00145 -0.00027 -3.14068 3.14021 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000016 0.003529 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 12 12 12 13 13 13 9 26 11 27 10 12 13 11 22 23 14 24 15 25 16 28 17 18 19 29 20 30 21 31 21 32 33 1.4052 1.4029 1.4175 1.4029 1.4063 1.4175 1.4545 0.9935 1.4697 0.9948 1.5531 1.5665 1.5677 1.5646 1.1043 1.1042 1.5101 1.1074 1.3618 1.0981 1.477 1.1014 1.4248 1.4235 1.4088 1.0956 1.4112 1.0974 1.4167 1.0959 1.4134 1.0957 1.0956 -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 = -0.0001|-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 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 9 11 7 7 7 10 10 12 9 9 9 11 11 22 8 8 8 10 10 14 1 1 1 2 2 3 4 4 4 5 5 6 11 11 15 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 26 27 10 12 13 12 13 13 11 22 23 22 23 23 10 14 24 14 24 24 2 3 9 3 9 9 5 6 9 6 9 9 15 25 25 16 28 28 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 111.2344 106.9013 109.0991 108.1849 108.0329 109.6046 111.3647 110.4762 114.652 108.6019 108.5234 106.8082 110.2326 107.8004 109.8845 106.6461 110.7498 109.8028 109.756 109.9542 107.1894 106.5654 110.2239 107.6664 113.3643 111.5063 107.0152 107.5674 113.3287 106.286 111.3611 110.926 123.5523 114.4602 121.9873 127.3145 117.6954 114.9899 123.2003 118.7059 118.0936 120.7742 119.9574 119.2676 121.1933 119.0889 119.7178 120.4549 119.7321 119.813 120.0306 119.8821 120.0872 119.4534 120.2279 120.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 26 26 26 27 27 27 7 7 7 12 12 12 13 13 13 7 7 7 10 10 10 13 13 13 7 7 7 10 10 10 12 12 12 9 9 9 22 22 22 23 23 23 8 8 10 10 24 24 11 11 25 25 14 14 28 28 15 15 18 18 15 15 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 12 13 10 14 24 11 22 23 11 22 23 11 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 24 8 14 24 8 14 24 15 25 15 25 15 25 16 28 16 28 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 178.1817 -62.643 56.9721 -58.131 -177.0886 63.2958 -33.3291 86.0227 -157.0444 -151.618 -32.2662 84.6666 85.8292 -154.819 -37.8862 -56.4925 -176.6401 61.6551 62.3628 -57.7848 -179.4896 -174.5576 65.2948 -56.4101 -167.0726 72.2065 -45.9536 73.1355 -47.5854 -165.7455 -48.9144 -169.6353 72.2045 73.9814 -169.0178 -48.0386 -46.3683 70.6325 -168.3882 -163.22 -46.2192 74.76 -134.9486 44.8676 106.0406 -74.1432 -14.8191 164.997 -178.8685 1.3021 1.3288 -178.5006 -1.2091 178.9695 178.6242 -1.1972 -179.8292 -0.1497 -0.0067 179.6727 179.9041 -0.0205 0.0735 -179.851 -0.0697 179.8608 -179.7513 0.1792 -0.0639 -179.9998 179.8602 -0.0757 0.0798 -179.9874 -179.8506 0.0822 -0.0135 -179.9463 179.9223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.12831919999985 AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:33FFFFFFOOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s11;s14;s7;s8;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.177458 0.000000 2.180099 2.180408 0.000000 4.174045 2.670082 3.352961 0.000000 4.754780 4.177823 4.092393 2.179958 0.000000 4.101437 3.425422 2.530690 2.170582 2.180758 0.000000 2.774480 3.588592 2.795275 3.585383 2.784720 2.782022 0.000000 4.676055 5.187806 5.351819 4.532379 3.167366 4.720784 2.824673 0.000000 2.385523 2.381669 2.383593 2.379376 2.378400 2.388127 1.428460 3.083893 0.000000 2.884493 2.877324 3.719483 2.949952 2.947843 3.760259 2.436614 2.440796 1.550967 0.000000 4.333096 4.325718 5.006594 3.591196 2.803087 4.397393 3.071860 1.423627 2.633961 1.539223 0.000000 1.351631 1.352273 1.351467 2.907545 3.707204 2.871632 2.386137 4.458208 1.530295 2.511186 3.937767 0.000000 3.707611 2.930840 2.844354 1.353010 1.351451 1.350413 2.380732 3.697713 1.526401 2.564749 3.137110 2.506722 0.000000 5.179504 5.164141 6.214631 4.693833 4.201550 5.822006 4.433239 2.359400 3.932315 2.500720 1.506030 5.003957 4.512848 0.000000 6.339602 5.987736 7.216018 5.157545 4.753902 6.554128 5.571852 3.405504 4.944859 3.576340 2.508443 6.025589 5.220331 1.342512 0.000000 7.417693 7.101729 8.495536 6.488411 6.222318 7.988684 6.916312 4.664396 6.287885 4.830359 3.894500 7.243628 6.645493 2.499070 1.472123 0.000000 7.338562 7.237627 8.719034 7.127603 7.031572 8.602782 7.252037 5.158894 6.644586 5.103061 4.450695 7.400173 7.262724 2.954016 2.467731 1.386191 0.000000 8.702284 8.233868 9.629960 7.318176 6.980070 8.873675 8.026663 5.667802 7.395963 6.016888 4.956341 8.423042 7.552494 3.702865 2.467845 1.386082 2.416000 0.000000 8.590871 8.490963 10.048191 8.449047 8.403086 9.983625 8.625317 6.491160 8.021272 6.475029 5.840681 8.716247 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1.107381 4.300182 3.089005 2.155920 2.657147 4.130643 5.062648 4.961727 6.424321 6.349325 6.981496 3.075991 2.641611 0.000000 5.144145 5.534905 6.618903 5.810767 5.036140 6.560137 4.759316 2.584341 4.410461 2.930261 2.204434 5.290438 5.316813 1.098148 2.155165 2.849379 2.846914 4.246491 4.217205 5.268972 5.262956 2.790566 3.157261 3.095298 0.000000 3.141688 3.987464 2.584962 3.865371 3.310764 2.366635 0.993517 3.679878 2.036998 3.335039 3.756855 2.666568 2.619757 5.256488 6.159313 7.615889 8.332184 8.532207 9.735732 9.911040 10.458154 3.785094 4.142380 3.644653 5.752101 0.000000 3.640932 4.908694 4.642855 5.109902 3.966997 4.556610 1.979351 0.994754 2.797891 2.615542 1.999918 3.828909 3.943962 3.248424 4.376358 5.712951 6.192192 6.835684 7.585159 8.123144 8.455998 2.777510 3.668155 2.391709 3.513937 2.817960 0.000000 6.607218 6.286500 7.149071 5.103276 3.663662 5.847972 5.150411 3.894831 4.719980 3.670497 2.723173 6.082239 4.677778 2.112251 1.101367 2.183830 3.494200 2.638037 4.647188 4.047949 4.875801 4.409220 3.422157 2.390214 3.108603 5.959583 4.540113 0.000000 7.130878 7.254635 8.646970 7.451868 6.759660 8.515355 6.935637 4.694019 6.465625 4.927411 4.263309 7.271689 7.191284 2.807110 2.795427 2.188501 1.095642 3.441451 2.166609 3.921311 3.439177 4.763015 4.812049 4.938866 2.201005 7.924876 5.663833 3.872753 0.000000 8.796301 8.216089 9.324363 6.875956 5.647953 7.896487 7.494661 6.115112 6.961591 5.855975 5.026312 8.238461 6.735969 4.049017 2.687607 2.179365 3.437534 1.097439 3.913731 2.175145 3.439145 6.495624 5.371493 4.736704 4.736606 8.279578 6.842826 2.357325 4.350923 0.000000 9.505566 9.426740 11.004719 9.517829 8.888718 10.784393 9.389288 7.142531 8.844554 7.300915 6.667862 9.615543 9.424616 5.166878 4.721275 3.453004 2.171839 3.912185 1.095894 3.437516 2.179838 7.154748 7.008951 7.212273 4.685899 10.372689 8.123589 5.618588 2.487907 5.009620 0.000000 10.821118 10.195368 11.556084 9.086479 8.089626 10.316172 9.821713 8.157978 9.225311 7.968360 7.191481 10.376927 9.095027 5.944680 4.670522 3.458081 3.921438 2.175466 3.439692 1.095685 2.179691 8.417995 7.415392 7.088505 6.297459 10.658717 8.996709 4.718292 5.016994 2.501103 4.346377 0.000000 11.127019 10.716377 12.284130 10.220199 9.446043 11.562172 10.616385 8.575594 10.010720 8.554632 7.841284 10.964002 10.231742 6.373090 5.427530 3.951380 3.444478 3.441130 2.184030 2.182075 1.095569 8.690793 8.080360 8.076163 6.286971 11.550125 9.525300 5.949779 4.340860 4.345800 2.513080 2.515769 0.000000 0.6060421 0.1198706 0.1143722 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 59130 LenC2= 9215 LenP2D= 29395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.91D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1250.27487070990 -1250.19543107742 0.079439632487 -1250.62264173080 -0.427210653382 -1250.66625172896 -0.043609998161 -1250.67196103021 -0.005709301245 -1250.67448918678 -0.002528156570 -1250.67479374927 -0.000304562491 -1250.67482085224 -0.000027102973 -1250.67486180155 -0.000040949313 -1250.67486031145 0.000001490099 -1250.67486248131 -0.000002169854 -1250.67486246806 0.000000013250 -1250.67486249283 -0.000000024771 -1250.67486249468 -0.000000001853 -1250.67486249482 -0.000000000135 -1250.67486249478 0.000000000034 -1250.67486249 16 1.246922122023e+03 -6.563220899682e+03 2.257322355399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.80736388e-03 4.42693751e-02 -3.07474495e-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 9 9 9 9 9 9 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 0.006569215 -0.035139162 0.027436200 0.012192873 -0.012940293 -0.046495570 -0.052734959 0.007524276 0.002853867 0.014872931 -0.003214624 -0.047205875 0.018930583 0.039299375 0.019610574 -0.050428722 0.016380609 0.005192742 0.011929091 0.002281370 0.018501578 0.010820627 0.000798246 0.027287948 0.017991514 -0.006027741 0.005501092 -0.002047788 -0.003193803 -0.004851423 0.009054451 -0.001313564 -0.012098118 0.023228344 0.015975740 0.002602279 0.014252697 -0.027274011 0.001672591 -0.016006840 -0.002525905 0.002001260 0.009343214 0.003806928 -0.005719048 -0.039252031 0.009892769 0.004500079 0.012654349 -0.023853365 0.003476176 0.014186137 0.012072132 -0.007447023 0.000122058 -0.010750224 0.003325166 0.008457147 0.008848962 -0.003089419 0.014470193 -0.003157321 -0.001217404 -0.001914739 -0.002435128 0.003090313 -0.000690226 -0.000712823 -0.004950345 0.002227155 0.004004125 -0.011481540 0.001427328 -0.005979580 0.005584320 -0.020662042 0.004553760 0.007252666 -0.017223444 0.004478490 0.008125720 -0.002679464 0.008080199 -0.002415220 -0.007749570 -0.000458771 0.000941438 -0.004249409 0.005328827 -0.000625113 0.001681411 -0.006396724 0.001110737 0.004882857 0.004064960 -0.001723209 0.006345059 -0.002017732 -0.000747439 0.052734959 0.015531392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1250.70908988498 -1250.70913591258 -0.000046027594 -1250.70913589363 0.000000018953 -1250.70913612577 -0.000000232141 -1250.70913616189 -0.000000036120 -1250.70913617012 -0.000000008230 -1250.70913617031 -0.000000000190 -1250.70913617032 -0.000000000015 -1250.70913617032 0.000000000005 -1250.70913617 9 1.245126077967e+03 -6.484910375409e+03 2.219489133099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -24.344669 -24.343810 -24.343267 -24.341071 -24.340430 -24.338738 -18.843219 -18.753751 -10.193270 -10.189850 -10.065556 -9.971536 -9.945039 -9.922629 -9.915968 -9.911367 -9.911080 -9.911013 -9.910806 -9.910303 -9.909908 -1.234308 -1.227557 -1.156807 -1.153936 -1.151081 -1.148971 -1.019340 -0.927277 -0.798622 -0.783954 -0.736680 -0.703365 -0.684719 -0.679425 -0.667821 -0.622399 -0.596591 -0.578259 -0.573564 -0.559485 -0.553067 -0.550292 -0.546914 -0.540248 -0.536392 -0.505610 -0.476662 -0.453623 -0.448628 -0.436168 -0.431306 -0.425676 -0.424167 -0.423742 -0.417234 -0.411699 -0.405707 -0.403036 -0.397491 -0.395294 -0.392796 -0.385107 -0.383400 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13104 0.86120 1.03398 0.90668 1.41238 1.24985 1.24565 0.49386 0.39561 0.40121 1.13104 0.86120 1.03348 0.91001 1.39820 1.33801 1.17116 0.48564 0.44618 0.35675 1.13104 0.86121 1.03261 0.90949 1.12037 1.38157 1.40485 0.33268 0.47779 0.49700 1.13104 0.86120 1.03407 0.90829 1.40647 1.38695 1.11394 0.49170 0.47798 0.31977 1.13103 0.86121 1.03312 0.90772 1.23441 1.26391 1.41119 0.39724 0.40878 0.49029 1.13104 0.86122 1.03240 0.90939 1.17621 1.32624 1.40481 0.36638 0.44803 0.49643 1.13231 0.85945 0.93737 0.94362 1.11666 1.27068 1.06176 0.34085 0.46375 0.35451 1.13236 0.85944 0.94456 0.92428 1.09683 1.31150 1.02950 0.31161 0.51451 0.32881 1.17446 0.81388 0.74539 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0.15383 0.03034 0.18258 0.50557 0.22258 0.50687 0.21456 0.51614 0.24869 0.51391 0.23354 0.46885 0.13624 0.47591 0.15144 0.51538 0.25978 0.51757 0.25525 0.51608 0.25519 0.51595 0.25751 0.51606 0.25632 0.51565 0.25396 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 F F F F F F 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 -0.131464 -0.131680 -0.148624 -0.131403 -0.138900 -0.152139 -0.480955 -0.453383 0.093526 -0.532598 -0.139227 0.349754 0.362816 -0.168375 -0.357850 0.494828 -0.392812 -0.401643 -0.233262 -0.235681 -0.241924 0.271846 0.278568 0.235171 0.252554 0.394908 0.372644 0.224836 0.227185 0.228729 0.226542 0.227622 0.230393 0.00000 5.47990723e-02 2.50104758e-01 -2.24546419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1393 0.6357 -0.5707 0.8656 -110.1965 -117.6365 -130.4027 -6.0070 -11.2638 -1.0519 9.2154 1.7755 -10.9908 -6.0070 -11.2638 -1.0519 49.6494 -5.0223 -11.1825 14.9199 6.5135 9.6842 -27.6217 5.7732 4.8719 -28.7300 -8607.6627 -986.4515 -970.0489 -161.9748 -341.0227 16.8595 86.6591 -49.4253 108.6632 -1649.5216 -1725.8921 -314.7535 -15.9267 -14.4513 3.6212 0 -1250.7091362 3.138E-9 2.725E-5 6.8514073,1.3200072,-8.1714146,-4.4660401,-8.3743664,-0.7820249 C01 [X(C13H12F6O2)] 0.0547991 0.2501048 -0.2245464 @ -0.000009031 0.000020285 -0.000011973 0.000009537 -0.000002422 -0.000044395 -0.000038545 -0.000008093 -0.000007245 0.000000000 0.000032913 0.000031600 0.000026871 0.000037078 -0.000002098 -0.000076363 0.000063308 0.000013431 0.000011223 0.000005974 0.000020261 -0.000024412 0.000033042 -0.000052789 -0.000026398 0.000046864 -0.000086685 0.000015385 0.000006662 0.000022521 -0.000043502 -0.000030743 0.000030683 0.000036257 0.000008875 0.000059190 0.000090928 -0.000133158 0.000012467 0.000015713 -0.000027249 0.000005959 -0.000005317 0.000011282 -0.000003961 0.000011258 0.000007897 -0.000005409 0.000004649 -0.000019561 0.000002146 -0.000009466 -0.000009312 0.000009424 -0.000007134 0.000001205 -0.000000912 0.000002881 -0.000004547 0.000003956 -0.000001150 -0.000005319 0.000003710 -0.000007278 0.000000540 -0.000003990 0.000001188 -0.000002295 -0.000009451 0.000002494 0.000004425 -0.000001468 -0.000003020 0.000007924 -0.000006352 -0.000001325 0.000008343 0.000002586 0.000012702 -0.000027540 0.000003431 0.000007897 -0.000005509 0.000004236 0.000001519 -0.000003275 -0.000000503 0.000003718 -0.000001789 0.000006820 -0.000005084 -0.000007659 -0.000002438 0.000004767 -0.000005250 0.000007426 -0.000000964 -0.000002897 -0.000000178 302.12831919999985 AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:33FFFFFFOOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s11;s14;s7;s8;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036966 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.12831919999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:33FFFFFFOOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s11;s14;s7;s8;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24952.inp" -scrdir="/scratch/" chk=000036966-Freq.chk nprocshared=8 mem=31GB #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 000036966 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 19 19 19 19 19 19 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 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 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| 0.000362 0.000070 0.113084 0.029321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.640959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.5860556255 234 552 234 80 80 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 0 302.12831919999985 AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:33FFFFFFOOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s11;s14;s7;s8;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260082 0.000000 2.262649 2.276914 0.000000 4.260708 2.717867 3.293547 0.000000 4.891166 4.272752 4.305381 2.258466 0.000000 4.310855 3.794215 2.789150 2.275483 2.259435 0.000000 2.813785 3.709596 2.893131 3.697064 2.987132 2.737003 0.000000 4.070078 5.142489 5.280765 5.322415 4.142414 5.134416 2.754105 0.000000 2.439351 2.482977 2.468034 2.483488 2.457949 2.460520 1.454486 3.191047 0.000000 2.951574 2.963254 3.812676 3.146667 2.872617 3.811215 2.450723 2.484434 1.553129 0.000000 4.135888 4.516086 5.037156 4.241685 3.071220 4.507667 2.799369 1.469713 2.624401 1.564633 0.000000 1.405203 1.402913 1.417465 2.909268 3.815286 3.097334 2.447775 4.269869 1.566503 2.549275 3.918238 0.000000 3.809794 3.061067 2.948537 1.402923 1.406338 1.417465 2.446399 4.294001 1.567682 2.577568 3.400379 2.574822 0.000000 5.168851 5.342879 6.299176 5.127660 4.099249 5.822519 4.290091 2.389962 3.920353 2.515813 1.510078 5.046542 4.579575 0.000000 6.343376 6.180010 7.223083 5.472592 4.292989 6.332388 5.254221 3.568083 4.797097 3.489713 2.531387 6.021951 5.074539 1.361781 0.000000 7.540066 7.282373 8.546827 6.666348 5.654934 7.733308 6.695498 4.825171 6.172179 4.777510 3.934312 7.286485 6.436962 2.544535 1.477034 0.000000 7.802455 7.705999 9.116734 7.547100 6.748854 8.684201 7.363041 5.231693 6.842032 5.332163 4.594310 7.770976 7.349477 3.084730 2.552716 1.424797 0.000000 8.712311 8.237851 9.492573 7.242226 6.157426 8.358311 7.672903 6.006900 7.118588 5.843808 5.016950 8.303165 7.112021 3.788606 2.495532 1.423482 2.442649 0.000000 9.123649 8.938905 10.457227 8.765028 8.026402 10.011172 8.768795 6.615813 8.212075 6.698149 5.998875 9.099501 8.662397 4.490542 3.835715 2.463453 1.408750 2.816295 0.000000 9.916406 9.404248 10.789601 8.506777 7.539284 9.732928 9.034282 7.248740 8.447423 7.116022 6.332722 9.561290 8.465102 5.005093 3.803251 2.469523 2.825765 1.411181 2.444163 0.000000 10.105937 9.725276 11.233471 9.202091 8.379615 10.491172 9.526968 7.515722 8.936744 7.489695 6.753138 9.923629 9.166104 5.293955 4.332016 2.855814 2.452483 2.446559 1.416676 1.413426 0.000000 2.452393 2.900168 3.941623 3.926878 3.957234 4.612653 2.907816 2.587292 2.173894 1.104272 2.160262 2.563362 3.482143 2.806878 3.978952 5.101754 5.367430 6.313158 6.703991 7.486454 7.660664 0.000000 3.621985 2.903433 4.229324 2.725945 2.832955 4.025244 3.361391 3.422036 2.172813 1.104198 2.205060 2.981483 2.634516 2.664069 3.297183 4.446085 5.069182 5.383687 6.356514 6.613664 7.038692 1.784426 0.000000 4.770258 4.953196 5.218983 4.056158 2.367027 4.074535 2.831802 2.130630 2.793343 2.201294 1.107382 4.300182 3.089005 2.155920 2.657148 4.130643 5.062648 4.961727 6.424321 6.349325 6.981497 3.075991 2.641611 0.000000 5.144145 5.534905 6.618903 5.810767 5.036140 6.560137 4.759316 2.584341 4.410461 2.930262 2.204434 5.290438 5.316813 1.098148 2.155164 2.849378 2.846913 4.246491 4.217205 5.268972 5.262956 2.790567 3.157261 3.095298 0.000000 3.141687 3.987464 2.584961 3.865370 3.310763 2.366635 0.993517 3.679879 2.036998 3.335039 3.756855 2.666568 2.619756 5.256488 6.159313 7.615889 8.332184 8.532207 9.735732 9.911040 10.458154 3.785094 4.142380 3.644653 5.752101 0.000000 3.640932 4.908694 4.642855 5.109901 3.966997 4.556610 1.979351 0.994754 2.797891 2.615541 1.999917 3.828908 3.943961 3.248424 4.376357 5.712950 6.192191 6.835684 7.585159 8.123144 8.455998 2.777510 3.668154 2.391708 3.513937 2.817960 0.000000 6.607218 6.286500 7.149071 5.103275 3.663662 5.847971 5.150410 3.894832 4.719979 3.670497 2.723173 6.082239 4.677777 2.112250 1.101367 2.183830 3.494201 2.638037 4.647188 4.047950 4.875801 4.409220 3.422157 2.390214 3.108602 5.959583 4.540112 0.000000 7.130878 7.254635 8.646970 7.451867 6.759660 8.515355 6.935637 4.694019 6.465625 4.927411 4.263309 7.271689 7.191284 2.807110 2.795426 2.188500 1.095641 3.441451 2.166609 3.921311 3.439177 4.763015 4.812049 4.938866 2.201005 7.924876 5.663833 3.872752 0.000000 8.796300 8.216088 9.324362 6.875956 5.647954 7.896486 7.494661 6.115112 6.961591 5.855975 5.026312 8.238460 6.735968 4.049016 2.687607 2.179365 3.437534 1.097438 3.913731 2.175145 3.439145 6.495624 5.371492 4.736704 4.736605 8.279577 6.842826 2.357325 4.350922 0.000000 9.505566 9.426740 11.004719 9.517829 8.888718 10.784393 9.389288 7.142531 8.844555 7.300916 6.667862 9.615543 9.424616 5.166878 4.721275 3.453004 2.171839 3.912186 1.095894 3.437516 2.179838 7.154749 7.008951 7.212274 4.685899 10.372689 8.123589 5.618588 2.487907 5.009621 0.000000 10.821118 10.195367 11.556084 9.086479 8.089626 10.316172 9.821712 8.157978 9.225311 7.968361 7.191482 10.376927 9.095026 5.944680 4.670522 3.458081 3.921439 2.175466 3.439692 1.095685 2.179691 8.417994 7.415392 7.088505 6.297459 10.658716 8.996708 4.718292 5.016994 2.501103 4.346377 0.000000 11.127019 10.716377 12.284129 10.220198 9.446043 11.562172 10.616385 8.575594 10.010720 8.554632 7.841284 10.964001 10.231741 6.373090 5.427530 3.951380 3.444478 3.441130 2.184030 2.182074 1.095569 8.690793 8.080359 8.076164 6.286971 11.550124 9.525299 5.949779 4.340860 4.345800 2.513079 2.515769 0.000000 C13H12F6O2 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 0 302.12831919999985 AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,11,9,12,13,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:33FFFFFFOOCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s10;s1s2s3s9;s4s5s6s9;s11;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s11;s14;s7;s8;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6060421 0.1198706 0.1143722 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= 11325 NPrTT= 59130 LenC2= 9215 LenP2D= 29395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.91D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1250.29942446854 -1249.59421641196 0.705208056585 -1250.51512938152 -0.920912969559 -1250.69353318221 -0.178403800690 -1250.69780562403 -0.004272441820 -1250.70760546011 -0.009799836080 -1250.70889049409 -0.001285033979 -1250.70905798994 -0.000167495854 -1250.70908187372 -0.000023883779 -1250.70908637047 -0.000004496745 -1250.70909545717 -0.000009086703 -1250.70909543740 0.000000019764 -1250.70909586955 -0.000000432142 -1250.70909597664 -0.000000107092 -1250.70909599274 -0.000000016104 -1250.70909599305 -0.000000000304 -1250.70909599306 -0.000000000014 -1250.70909599310 -0.000000000040 -1250.70909599 18 1.245126274461e+03 -6.484910945336e+03 2.219489519257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500090. 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= 27495 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= 1.23D-14 1.00D-09 XBig12= 4.56D+02 1.70D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.04D+02 2.23D+00. 99 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.05D-01 6.60D-02. 99 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.71D-04 2.77D-03. 80 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 7.30D-08 2.85D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.42D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.71D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.54D-15 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.755 13.065 139.444 -26.994 2.472 101.955 383.646 37.939 278.981 -61.816 4.978 176.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1720.400S Thu May 4 18:21:49 2017 -24.34467 -24.34380 -24.34328 -24.34107 -24.34043 -24.33873 -18.84320 -18.75376 -10.19327 -10.18985 -10.06555 -9.97154 -9.94505 -9.92262 -9.91597 -9.91135 -9.91107 -9.91102 -9.91079 -9.91029 -9.90989 -1.23431 -1.22756 -1.15681 -1.15394 -1.15108 -1.14897 -1.01933 -0.92728 -0.79862 -0.78395 -0.73668 -0.70337 -0.68472 -0.67942 -0.66782 -0.62240 -0.59659 -0.57825 -0.57356 -0.55948 -0.55306 -0.55029 -0.54691 -0.54025 -0.53639 -0.50561 -0.47666 -0.45362 -0.44863 -0.43617 -0.43130 -0.42568 -0.42417 -0.42374 -0.41723 -0.41170 -0.40571 -0.40304 -0.39749 -0.39529 -0.39280 -0.38510 -0.38340 -0.38265 -0.37839 -0.37617 -0.37152 -0.35816 -0.35100 -0.33680 -0.33149 -0.30891 -0.30742 -0.30089 -0.27745 -0.27186 -0.23106 -0.22230 -0.20443 -0.07499 -0.05109 -0.04150 -0.02450 0.00014 0.00301 0.00771 0.01590 0.02877 0.03109 0.07863 0.08959 0.09290 0.09353 0.10235 0.11106 0.11505 0.12193 0.12886 0.13327 0.13652 0.13854 0.14398 0.16339 0.16562 0.18184 0.19186 0.20234 0.21015 0.21775 0.22783 0.23162 0.23725 0.24528 0.26495 0.26585 0.27776 0.28224 0.29063 0.29194 0.30248 0.31527 0.32354 0.32774 0.32918 0.33344 0.34860 0.35754 0.36594 0.36812 0.37407 0.38397 0.38967 0.39481 0.40224 0.40454 0.41242 0.42734 0.43132 0.44317 0.45008 0.46047 0.46689 0.48022 0.48756 0.50538 0.53065 0.55461 0.56005 0.58085 0.59006 0.61354 0.61798 0.63265 0.64140 0.66085 0.66444 0.68577 0.69106 0.70889 0.72105 0.72824 0.74768 0.76065 0.77992 0.78984 0.81804 0.82762 0.83707 0.86316 0.88017 0.88254 0.90493 0.91792 0.92245 0.93299 0.94100 0.95412 0.96140 0.97248 0.98099 1.00797 1.02154 1.02574 1.03524 1.04208 1.05937 1.06355 1.08231 1.10191 1.11409 1.13017 1.13787 1.15460 1.17030 1.18788 1.19503 1.21996 1.25170 1.29078 1.31023 1.32313 1.41835 1.45772 1.49877 1.68901 1.72819 1.79097 1.82682 1.89497 1.94054 2.12008 2.12469 22.20183 22.30237 22.33818 22.46493 22.49919 22.54521 22.55091 22.59724 22.63704 22.65295 22.68497 22.74828 22.77549 41.48382 41.53257 52.88116 52.88201 52.92930 52.93423 53.00088 53.01879 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 F F F F F F 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 -0.131469 -0.131685 -0.148600 -0.131412 -0.138897 -0.152097 -0.480992 -0.453346 0.094051 -0.533116 -0.139213 0.349610 0.362685 -0.168312 -0.357976 0.495014 -0.392781 -0.401736 -0.233316 -0.235667 -0.241985 0.271971 0.278619 0.235168 0.252581 0.394903 0.372630 0.224880 0.227136 0.228762 0.226560 0.227610 0.230421 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 19 20 21 F F F F F F O O C C C C C C C C C C C C C -0.131469 -0.131685 -0.148600 -0.131412 -0.138897 -0.152097 -0.086089 -0.080716 0.094051 0.017473 0.095955 0.349610 0.362685 0.084269 -0.133097 0.495014 -0.165645 -0.172973 -0.006756 -0.008057 -0.011564 0.00000 5.05505253e-02 3.35463208e-01 -2.98102175e-02 2.35755263e+02 1.30646639e+01 1.39443548e+02 -2.69941273e+01 2.47171022e+00 1.01954622e+02 -5.7007 0.0003 0.0005 0.0008 0.1152 3.6562 14.8249 22.9219 29.6665 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 14.4799 22.9020 29.6446 34.5795 63.1023 74.1736 82.8490 106.7746 150.8003 161.4442 191.8688 216.0427 226.9638 248.6382 264.0181 284.1227 298.0318 309.0892 310.6111 339.4717 370.4108 392.9671 402.5289 412.0221 440.5399 455.7499 478.3864 492.2278 505.6504 515.5338 529.0542 559.4528 604.4146 611.0804 616.6536 638.8370 691.5350 697.9127 765.1170 819.9848 826.7143 845.6885 860.1938 879.0317 924.1538 946.7236 977.1606 983.9012 986.6729 988.6539 999.2048 1002.9985 1023.4975 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