Gaussian 09 GINC-KIMIK2194 CBGUSER 000008693 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:11,13,6,7,14,16,8,9,18,10,12,15,17,5,3,4,1,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:35OOO1O1N2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;;s6;s5;s7;s10;s1s3s10;s12s14;s2s4s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-106214.inp" -scrdir="/scratch/" chk=000008693.chk nprocshared=24 mem=100GB #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 000008693 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 18 8 15 9 17 15 17 12 18 8 11 19 20 9 13 21 22 23 24 25 26 14 15 18 27 28 29 16 17 30 31 32 16 33 34 35 1.4208 1.3621 1.4317 1.3689 1.2213 1.2393 1.352 1.352 1.5209 1.5182 1.0966 1.0966 1.5211 1.5181 1.0965 1.0966 1.0964 1.0965 1.0961 1.0961 1.374 1.4847 1.3691 1.0946 1.0944 1.0947 1.3856 1.4526 1.0946 1.0946 1.0946 1.3906 1.0855 1.0848 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 9 12 8 8 8 11 11 19 9 9 9 13 13 21 1 1 1 6 6 23 2 2 2 7 7 25 14 14 15 6 6 6 27 27 28 5 5 16 7 7 7 30 30 31 10 10 16 1 1 3 12 12 14 2 2 4 5 5 10 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 17 18 11 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 18 18 27 28 29 28 29 29 16 17 17 30 31 32 31 32 32 16 33 33 3 10 10 14 34 34 4 12 12 10 35 35 116.0806 116.9296 116.3593 111.843 109.595 109.6038 109.8717 109.822 105.9327 111.8393 109.5843 109.5796 109.8418 109.8983 105.9245 108.8591 109.4183 109.4626 110.0124 110.0142 109.0599 108.8585 109.1849 109.13 110.2011 110.2061 109.2375 119.8724 120.2372 119.8904 111.0101 110.2767 110.9986 108.0629 108.3122 108.0731 124.0456 115.7003 120.2541 110.9974 110.2794 111.0082 108.067 108.3099 108.0717 118.568 122.1192 119.3128 125.9446 110.7924 123.263 117.9096 122.2135 119.8769 123.8488 111.6458 124.5054 122.8803 113.2047 123.9151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 17 17 17 9 9 18 18 12 12 11 11 11 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 13 13 13 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 15 15 18 18 14 14 18 18 14 14 15 15 5 5 17 17 5 5 16 16 10 10 33 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 8 8 8 15 15 9 9 9 17 17 12 12 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 6 23 24 3 10 7 25 26 4 12 16 17 10 35 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 2 25 26 2 25 26 2 25 26 30 31 32 30 31 32 30 31 32 16 33 16 33 1 3 1 3 5 35 5 35 14 34 14 34 2 4 2 4 12 34 12 34 -179.9999 59.7443 -59.7153 0.0073 -179.9307 -179.9979 -59.6528 59.6838 -0.0051 -179.9388 -0.0096 -179.9499 0.0056 179.9813 -179.391 -59.5029 60.6656 58.5081 178.3962 -61.4353 -57.3472 62.5409 -177.2906 60.2919 -179.9738 -60.2342 -177.7659 -58.0316 61.708 -61.6268 58.1076 177.8471 -179.3833 60.9009 -59.7316 -57.3302 -177.0461 62.3215 58.4953 -61.2205 178.147 -60.2336 -179.9666 60.2876 177.8611 58.1281 -61.6177 61.705 -58.028 -177.7738 -179.8946 0.082 0.0036 179.9802 179.9463 0.0064 0.0478 -179.8922 -0.0029 -179.976 179.8952 -0.0778 0.0106 -179.9776 179.9483 -0.0399 -0.1137 179.9531 179.9435 0.0104 -0.0071 179.9814 -179.9843 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8173 LenP2D= 25790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00489 0.00525 0.00527 0.00968 0.01272 0.01392 0.01416 0.01868 0.01953 0.02001 0.02104 0.02193 0.02244 0.02278 0.02321 0.02334 0.02434 0.02455 0.03776 0.03790 0.04498 0.04905 0.04971 0.05403 0.05437 0.05552 0.05554 0.05558 0.05647 0.05650 0.05984 0.08159 0.08173 0.10467 0.11335 0.12052 0.12066 0.13361 0.13551 0.13601 0.15927 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16038 0.20123 0.21887 0.21933 0.21985 0.22335 0.22468 0.23460 0.24321 0.24825 0.24979 0.25000 0.25000 0.25045 0.25716 0.26802 0.30237 0.30271 0.30548 0.30649 0.31544 0.33152 0.34059 0.34060 0.34066 0.34080 0.34094 0.34113 0.34165 0.34275 0.34282 0.34287 0.34289 0.34295 0.34323 0.34624 0.35346 0.35457 0.35510 0.40295 0.41680 0.44043 0.45531 0.46708 0.50157 0.51274 0.51525 0.53822 0.54160 0.86983 0.90664 RFO step: Lambda=-2.47806231D-07. 1 2 3 0.00146501 0.00000328 0.00000000 0.00000170 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.82633 2.62981 2.82752 2.60701 2.37406 2.37982 2.58731 2.56974 2.88822 2.92046 2.08986 2.08986 2.88782 2.91996 2.08930 2.08930 2.08971 2.08970 2.09033 2.09034 2.67867 2.82218 2.68619 2.08994 2.08629 2.08995 2.68187 2.84789 2.09029 2.08657 2.09028 2.65837 2.06819 2.06574 2.06679 2.02827 2.02200 2.04907 1.94056 1.90489 1.90492 1.92219 1.92218 1.86752 1.94196 1.90292 1.90291 1.92482 1.92483 1.86457 1.86772 1.89096 1.89105 1.96166 1.96169 1.88842 1.86234 1.89326 1.89315 1.96271 1.96268 1.88748 2.07392 2.06679 2.14247 1.94443 1.93095 1.94442 1.87975 1.88182 1.87974 2.15140 2.08115 2.05063 1.94475 1.93114 1.94476 1.87957 1.88125 1.87957 2.07492 2.07963 2.12863 2.15463 1.95415 2.17440 2.07095 2.07673 2.13551 2.16109 1.97693 2.14517 2.15324 2.03397 2.09598 -3.13973 1.02440 -1.02060 -0.00018 -3.14130 -3.13998 -1.02148 1.02481 0.00096 3.14059 -0.00008 3.14147 0.00010 -3.14155 -3.14113 -1.06734 1.06815 1.01819 3.09198 -1.05572 -1.01726 1.05653 -3.09117 1.05184 -3.14086 -1.05039 -3.11760 -1.02711 1.06336 -1.06195 1.02854 3.11902 -3.14117 1.06823 -1.06755 -1.01443 -3.08821 1.05920 1.01527 -1.05851 3.08889 -1.05035 -3.14095 1.05161 3.11886 1.02826 -1.06236 1.06361 -1.02699 -3.11761 -3.14158 0.00003 -0.00006 3.14155 -3.14117 0.00090 0.00049 -3.14062 -0.00003 -3.14157 3.14149 -0.00005 0.00000 3.14158 -3.14156 0.00003 0.00143 3.14108 -3.14020 -0.00055 0.00007 -3.14151 -3.14154 0.00007 0.00002 -0.00008 0.00001 0.00004 -0.00001 0.00009 0.00007 0.00009 0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00006 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00007 -0.00037 0.00013 -0.00004 -0.00008 0.00001 -0.00004 0.00005 -0.00010 -0.00003 -0.00003 0.00005 -0.00010 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00021 -0.00007 -0.00003 -0.00010 -0.00003 -0.00006 -0.00009 -0.00004 -0.00009 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00023 0.00032 0.00014 -0.00006 0.00012 0.00012 -0.00002 -0.00002 -0.00014 -0.00006 0.00011 0.00012 -0.00002 -0.00002 -0.00013 0.00001 0.00014 0.00014 -0.00011 -0.00011 -0.00006 0.00006 0.00002 0.00003 -0.00006 -0.00007 0.00001 0.00006 0.00010 -0.00016 0.00004 -0.00011 0.00004 0.00000 0.00003 0.00000 -0.00010 0.00006 0.00003 0.00003 -0.00009 0.00004 0.00000 0.00002 0.00000 -0.00005 0.00007 -0.00002 0.00029 -0.00011 -0.00021 0.00004 -0.00002 -0.00002 0.00011 0.00010 -0.00021 -0.00014 -0.00004 0.00018 -0.00002 0.00002 -0.00007 -0.00003 0.00003 -0.00002 -0.00004 0.00001 -0.00053 0.00054 0.00004 0.00005 -0.00005 0.00000 0.00008 0.00019 -0.00003 0.00005 0.00016 -0.00005 0.00009 0.00020 -0.00002 0.00010 0.00006 0.00002 0.00020 0.00016 0.00012 0.00001 -0.00003 -0.00008 0.00007 0.00005 0.00011 0.00008 0.00006 0.00012 0.00006 0.00003 0.00009 0.00002 0.00006 0.00009 -0.00007 -0.00003 0.00000 0.00011 0.00015 0.00019 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00004 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00054 0.00052 -0.00054 0.00052 0.00001 -0.00001 0.00001 -0.00001 0.00044 -0.00028 0.00043 -0.00011 -0.00006 0.00018 0.00014 0.00029 0.00000 0.00012 0.00010 0.00010 0.00001 0.00015 0.00009 0.00010 0.00005 0.00005 0.00004 0.00004 -0.00003 0.00061 0.00003 0.00008 0.00015 0.00007 0.00009 0.00012 0.00008 0.00014 0.00009 0.00019 -0.00001 0.00002 -0.00003 -0.00011 -0.00035 -0.00019 0.00007 -0.00011 -0.00009 0.00003 0.00004 0.00005 0.00008 -0.00007 -0.00010 0.00002 0.00001 0.00005 -0.00002 -0.00014 -0.00013 0.00007 0.00005 0.00015 -0.00009 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00013 -0.00007 0.00020 0.00000 0.00006 0.00000 -0.00001 -0.00005 -0.00001 0.00007 -0.00004 -0.00003 0.00000 0.00006 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00023 -0.00028 -0.00006 -0.00008 0.00014 -0.00002 0.00035 -0.00033 -0.00010 -0.00007 0.00017 0.00015 -0.00023 0.00008 0.00010 0.00011 0.00008 0.00031 -0.00032 0.00007 0.00003 0.00007 -0.00159 0.00162 0.00007 0.00013 -0.00005 -0.00004 -0.00013 -0.00028 0.00001 -0.00014 -0.00029 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0.00004 0.00004 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00029 -0.00030 0.00024 -0.00018 -0.00006 0.00002 0.00033 -0.00035 0.00001 0.00003 -0.00005 0.00001 -0.00027 0.00026 0.00007 0.00013 0.00001 0.00029 -0.00028 0.00005 -0.00002 0.00008 -0.00212 0.00216 0.00011 0.00018 -0.00010 -0.00004 -0.00006 -0.00009 -0.00003 -0.00009 -0.00012 -0.00006 -0.00001 -0.00004 0.00002 -0.00012 -0.00013 -0.00014 -0.00008 -0.00010 -0.00011 -0.00017 -0.00019 -0.00019 -0.00011 -0.00008 -0.00010 -0.00007 -0.00003 -0.00005 -0.00013 -0.00010 -0.00011 -0.00011 -0.00011 -0.00010 -0.00018 -0.00018 -0.00017 -0.00008 -0.00008 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00031 -0.00027 0.00030 -0.00027 0.00004 -0.00001 0.00005 -0.00001 -0.00007 0.00001 -0.00014 -0.00006 -0.00191 0.00232 -0.00185 0.00238 0.00001 -0.00007 0.00002 -0.00006 2.82640 2.62960 2.82758 2.60703 2.37397 2.37992 2.58745 2.56999 2.88827 2.92048 2.08993 2.08994 2.88788 2.92001 2.08936 2.08937 2.08974 2.08972 2.09035 2.09036 2.67861 2.82258 2.68615 2.08999 2.08634 2.08999 2.68190 2.84791 2.09034 2.08662 2.09033 2.65855 2.06820 2.06576 2.06679 2.02839 2.02197 2.04903 1.94057 1.90490 1.90495 1.92221 1.92219 1.86743 1.94199 1.90296 1.90293 1.92482 1.92482 1.86449 1.86770 1.89095 1.89106 1.96162 1.96164 1.88852 1.86231 1.89327 1.89319 1.96267 1.96264 1.88754 2.07385 2.06683 2.14251 1.94447 1.93090 1.94446 1.87973 1.88180 1.87974 2.15137 2.08118 2.05064 1.94478 1.93111 1.94479 1.87957 1.88123 1.87956 2.07493 2.07993 2.12833 2.15488 1.95397 2.17434 2.07097 2.07707 2.13515 2.16110 1.97696 2.14513 2.15325 2.03369 2.09625 -3.13966 1.02453 -1.02059 0.00011 -3.14158 -3.13994 -1.02149 1.02488 -0.00116 -3.14044 0.00003 -3.14153 0.00000 -3.14159 -3.14118 -1.06743 1.06812 1.01810 3.09185 -1.05578 -1.01727 1.05648 -3.09115 1.05172 -3.14099 -1.05053 -3.11768 -1.02721 1.06326 -1.06212 1.02835 3.11882 -3.14129 1.06815 -1.06765 -1.01449 -3.08824 1.05914 1.01514 -1.05861 3.08878 -1.05046 -3.14107 1.05151 3.11868 1.02808 -1.06254 1.06353 -1.02707 -3.11768 -3.14159 0.00001 -0.00006 3.14154 -3.14086 0.00063 0.00080 -3.14090 0.00001 -3.14158 3.14154 -0.00006 -0.00008 3.14159 3.14149 -0.00003 -0.00048 -3.13978 3.14114 0.00183 0.00009 -3.14158 -3.14151 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000021 0.005799 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.938670e-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 R34 R35 1 1 2 2 3 4 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 18 8 15 9 17 15 17 12 18 8 11 19 20 9 13 21 22 23 24 25 26 14 15 18 27 28 29 16 17 30 31 32 16 33 34 35 1.4956 1.3916 1.4963 1.3796 1.2563 1.2593 1.3691 1.3598 1.5284 1.5454 1.1059 1.1059 1.5282 1.5452 1.1056 1.1056 1.1058 1.1058 1.1062 1.1062 1.4175 1.4934 1.4215 1.106 1.104 1.106 1.4192 1.507 1.1061 1.1042 1.1061 1.4068 1.0944 1.0931 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 9 12 8 8 8 11 11 19 9 9 9 13 13 21 1 1 1 6 6 23 2 2 2 7 7 25 14 14 15 6 6 6 27 27 28 5 5 16 7 7 7 30 30 31 10 10 16 1 1 3 12 12 14 2 2 4 5 5 10 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 17 18 11 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 15 18 18 27 28 29 28 29 29 16 17 17 30 31 32 31 32 32 16 33 33 3 10 10 14 34 34 4 12 12 10 35 35 116.2116 115.852 117.4033 111.1858 109.1423 109.144 110.1335 110.1328 107.0009 111.266 109.0294 109.0288 110.2843 110.2844 106.8319 107.0124 108.3438 108.3491 112.3948 112.3965 108.1986 106.7043 108.4761 108.4694 112.4551 112.4531 108.1446 118.8271 118.4184 122.7545 111.4074 110.635 111.4068 107.7015 107.8204 107.7011 123.2663 119.2412 117.4925 111.4261 110.6461 111.4268 107.6913 107.7877 107.6916 118.8841 119.1543 121.9616 123.4514 111.9645 124.5841 118.6566 118.988 122.3555 123.8211 113.2695 122.9093 123.3713 116.5377 120.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 15 15 15 8 8 17 17 17 9 9 18 18 12 12 11 11 11 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 13 13 13 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 15 15 18 18 14 14 18 18 14 14 15 15 5 5 17 17 5 5 16 16 10 10 33 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 8 8 8 15 15 9 9 9 17 17 12 12 18 18 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 6 23 24 3 10 7 25 26 4 12 16 17 10 35 1 23 24 1 23 24 1 23 24 27 28 29 27 28 29 27 28 29 2 25 26 2 25 26 2 25 26 30 31 32 30 31 32 30 31 32 16 33 16 33 1 3 1 3 5 35 5 35 14 34 14 34 2 4 2 4 12 34 12 -179.8935 58.6938 -58.4758 -0.0101 -179.9832 -179.9077 -58.5264 58.717 0.0551 -180.0574 -0.0046 -180.0069 0.0056 -179.9976 -179.9733 -61.1542 61.2003 58.3382 177.1572 -60.4883 -58.2845 60.5345 -177.111 60.2657 -179.9582 -60.1829 -178.6252 -58.8491 60.9262 -60.845 58.9311 178.7064 -179.9759 61.2051 -61.1661 -58.1223 -176.9413 60.6875 58.1707 -60.6483 176.9805 -60.1805 -179.9634 60.2529 178.6977 58.9148 -60.8689 60.9406 -58.8424 -178.6261 -179.9993 0.0016 -0.0032 179.9977 -179.9759 0.0513 0.0282 -179.9445 -0.0017 -179.9985 179.9941 -0.0026 -0.0002 179.9993 180.002 0.0015 0.0821 -180.0292 180.08 -0.0313 0.0041 -179.9953 -179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:11,13,6,7,14,16,8,9,18,10,12,15,17,5,3,4,1,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:35OOO1O1N2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;;s6;s5;s7;s10;s1s3s10;s12s14;s2s4s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.538906 0.000000 2.302115 7.170105 0.000000 7.185078 2.302034 7.068207 0.000000 4.000694 2.544361 4.766878 3.539438 0.000000 2.393534 8.426227 4.213580 9.402700 5.996791 0.000000 8.433982 2.402375 9.397139 4.213731 4.635602 9.988902 0.000000 1.420844 7.950940 2.718871 8.582033 5.417448 1.520912 9.792112 0.000000 7.961387 1.431697 8.578114 2.718810 3.973753 9.794060 1.521117 9.369503 0.000000 2.344247 4.799355 2.384324 4.975497 2.389968 4.722017 7.013629 3.662940 6.217624 0.000000 3.749684 9.943950 5.150535 10.877298 7.504644 1.518168 11.486708 2.517181 11.311794 6.090864 0.000000 4.813810 2.334653 4.972859 2.384370 1.351950 7.019243 4.722193 6.220898 3.662937 2.696209 8.493155 0.000000 9.951687 3.759616 10.872070 5.150508 6.125228 11.486362 1.518071 11.309742 2.517215 8.488003 12.978021 6.090886 0.000000 3.621005 4.709662 2.844027 4.243732 2.795441 6.014447 7.081213 4.825121 6.033232 1.374007 7.317884 2.378459 8.468329 0.000000 1.362090 6.229086 1.221272 6.445214 3.735175 3.660100 8.362840 2.361303 7.656785 1.484728 4.872018 4.180524 9.859151 2.474765 0.000000 4.718528 3.626144 4.231388 2.858081 2.417634 7.081697 6.028370 6.029925 4.839569 2.376734 8.467071 1.385552 7.332172 1.390553 3.743467 0.000000 6.211432 1.368860 6.411154 1.239272 2.375072 8.337734 3.680148 7.627994 2.387194 4.148216 9.833447 1.452565 4.896852 3.719060 5.632008 2.461248 0.000000 2.651916 3.895883 3.594923 4.672900 1.351996 4.736194 5.912933 4.071111 5.324034 1.369062 6.226073 2.297558 7.419389 2.378402 2.470768 2.728676 3.608245 0.000000 2.633788 8.143151 4.620279 9.253575 5.804408 1.096621 9.589442 2.152777 9.475456 4.797480 2.153887 6.896507 11.067513 6.119486 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6.215233 3.943383 5.972106 9.704448 9.861785 0.000000 8.596451 2.634914 9.567722 4.627739 4.730537 10.202261 1.105610 10.027403 2.158566 7.146305 11.720835 4.872378 2.189625 7.242821 8.494620 6.213604 3.942787 5.972234 9.867524 9.702202 1.775572 0.000000 2.121507 8.795619 2.706461 9.097744 6.096684 2.201505 10.839665 1.105829 10.284968 4.091282 2.826879 6.782434 12.377012 5.124826 2.709612 6.412779 8.271200 4.757480 3.101209 2.536334 10.623060 10.471623 0.000000 2.121568 8.796761 2.703710 9.097473 6.097432 2.201519 10.842286 1.105819 10.286327 4.090597 2.827267 6.782394 12.379637 5.123344 2.708121 6.411780 8.271294 4.758144 2.536032 3.101217 10.475355 10.625458 1.791511 0.000000 8.787744 2.124006 9.130771 2.693522 4.693062 10.811136 2.202316 10.276593 1.106155 6.807120 12.349693 4.101583 2.829506 6.400286 8.282899 5.098523 2.697488 6.026282 10.591225 10.438166 3.100464 2.536027 10.603055 10.754247 0.000000 8.788319 2.123926 9.132884 2.696682 4.693217 10.810619 2.202297 10.277304 1.106162 6.808497 12.349443 4.102931 2.829169 6.402540 8.284294 5.100957 2.698758 6.026709 10.438685 10.588562 2.536262 3.100460 10.754538 10.605209 1.791443 0.000000 4.170380 10.830401 5.271696 11.462456 8.156450 2.204359 12.627286 2.809408 12.305668 6.489764 1.105950 9.066427 14.162322 7.665439 5.185393 8.894801 10.517147 6.836228 3.115084 2.554289 12.300896 12.171570 2.649405 3.197788 12.705601 12.831237 0.000000 4.620431 10.870486 6.238842 11.802533 8.291210 2.193125 12.442696 3.496788 12.307575 7.002823 1.104016 9.369593 13.954327 8.314807 5.875958 9.424665 10.750575 7.046054 2.528978 2.529487 11.991196 11.992968 3.837870 3.837810 12.828049 12.826973 1.784510 0.000000 4.170251 10.831824 5.269502 11.462430 8.157367 2.204354 12.630262 2.808745 12.307353 6.489227 1.105954 9.066595 14.165376 7.664210 5.184223 8.894017 10.517516 6.836936 2.554811 3.115088 12.174642 12.304644 3.196196 2.649109 12.832252 12.707123 1.787429 1.784510 0.000000 10.853012 4.169941 11.516834 5.262594 6.783685 12.626417 2.204502 12.323102 2.810255 9.116380 14.160000 6.505285 1.106135 8.898688 10.556992 7.648724 5.172572 8.117154 12.299097 12.166192 3.116340 2.557175 12.728210 12.855581 2.652191 3.198801 14.589507 14.485286 14.701228 0.000000 10.914125 4.616338 11.876653 6.229262 7.002639 12.457524 2.193146 12.342237 3.497507 9.439770 13.965786 7.019862 1.104164 9.446949 10.813515 8.309889 5.859813 8.275215 12.006351 12.001966 2.531547 2.531091 12.865899 12.869326 3.840115 3.840167 14.497708 14.175864 14.501613 1.784663 0.000000 10.853076 4.170046 11.518371 5.264893 6.783599 12.625369 2.204507 12.323244 2.810836 9.117264 14.159144 6.506236 1.106130 8.900391 10.557862 7.650573 5.173578 8.117193 12.167634 12.294529 2.556724 3.116334 12.853984 12.731047 3.200183 2.652455 14.698200 14.483605 14.591782 1.787348 1.784663 0.000000 4.056695 5.836183 2.573748 4.953460 3.940405 6.418370 8.260627 5.076988 7.123478 2.172239 7.611911 3.440479 9.624093 1.094442 2.693923 2.192427 4.691573 3.430483 6.604888 6.606421 8.277283 8.275309 5.108400 5.106024 7.266057 7.268775 7.723225 8.551592 7.721181 9.825428 10.452271 9.827588 0.000000 5.825522 4.030143 5.010610 2.503731 3.421101 8.250671 6.374962 7.136169 5.023229 3.442227 9.627018 2.170878 7.557863 2.195417 4.697563 1.093142 2.671901 3.864929 8.256138 8.256894 6.569301 6.567156 7.296485 7.295109 5.042072 5.045231 9.839855 10.443354 9.838698 7.661811 8.502921 7.664321 2.571117 0.000000 2.446814 4.676933 4.048628 5.701827 2.091490 4.176228 6.505509 3.852556 6.144052 2.185334 5.721250 3.310169 8.050518 3.435418 2.795039 3.867055 4.572466 1.093696 3.951823 3.949372 6.199877 6.200706 4.447761 4.449334 6.660886 6.660676 6.200677 6.215844 6.202225 8.523726 8.489884 8.523113 4.341589 4.957890 0.000000 0.8976326 0.1273114 0.1119738 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 7996 LenP2D= 25187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.736460282876 -859.858160798588 -0.121700515711 -859.925461950314 -0.067301151726 -859.394359719018 0.531102231296 -860.092190942148 -0.697831223130 -860.128869059932 -0.036678117784 -860.133590465801 -0.004721405869 -860.134020218022 -0.000429752221 -860.134064355021 -0.000044136999 -860.134069581470 -0.000005226449 -860.133974164244 0.000095417226 -860.133974269881 -0.000000105638 -860.133974341079 -0.000000071198 -860.133974475911 -0.000000134833 -860.133974480521 -0.000000004610 -860.133974480694 -0.000000000172 -860.133974480754 -0.000000000060 -860.133974480781 -0.000000000027 -860.133974481 18 8.574746967639e+02 -4.491606170017e+03 1.532929617427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269758023. IVT= 162428 IEndB= 162428 NGot= 13421772800 MDV= 13156983858 LenX= 13156983858 LenY= 13156937621 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56960922e-01 9.03155015e-01 -1.47159901e-03 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 8 8 8 8 7 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 1 0.019366682 0.011535188 -0.000145066 -0.017977535 0.008512264 0.000083967 -0.035231213 -0.036687441 0.000017791 0.017757973 -0.023624785 0.000107469 -0.006489996 0.010081531 -0.000050780 0.008745242 0.002343059 -0.000056941 -0.009765021 0.002213847 0.000024939 -0.031330306 0.011882256 0.000056959 0.021911042 0.006936088 -0.000036480 -0.041930069 0.001279847 -0.000007719 -0.004033981 0.001095648 -0.000096004 -0.000533646 0.011677177 0.000093243 0.004051314 0.000937230 0.000113902 0.008603345 -0.029980556 0.000009997 0.038878493 0.012387813 -0.000018031 -0.003168983 -0.020601145 -0.000030257 0.011295915 0.010092278 -0.000124865 0.027747215 0.037014268 0.000009865 0.003211838 0.001579496 -0.005898932 0.003381479 0.001532099 0.005859183 -0.003584615 0.001358457 -0.005525582 -0.003423402 0.001418909 0.005525756 -0.004222731 -0.005419843 0.003965092 -0.004184331 -0.005440660 -0.003869780 0.004775665 -0.005655516 0.004082344 0.004837047 -0.005624797 -0.004098361 -0.004601101 -0.002427522 0.005407094 -0.002601563 0.005709673 -0.000014871 -0.004749283 -0.002420836 -0.005230643 0.004885119 -0.002505054 0.005366054 0.002554210 0.005767605 -0.000006528 0.004750869 -0.002513295 -0.005495303 -0.007278983 -0.002314426 -0.000005764 0.007131699 -0.002075832 0.000010445 -0.008778389 0.001936974 -0.000022189 0.041930069 0.011820685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.154708691219 -860.154761855438 -0.000053164219 -860.154760208102 0.000001647336 -860.154762449106 -0.000002241004 -860.154762540226 -0.000000091120 -860.154762607382 -0.000000067156 -860.154762608508 -0.000000001126 -860.154762608642 -0.000000000134 -860.154762608680 -0.000000000038 -860.154762608672 0.000000000008 -860.154762609 10 8.560925518532e+02 -4.433621956558e+03 1.504892585131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269758023. IVT= 162428 IEndB= 162428 NGot= 13421772800 MDV= 13156983858 LenX= 13156983858 LenY= 13156937621 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816934 -18.807736 -18.771266 -18.763415 -14.019498 -10.042488 -10.033401 -9.971063 -9.962524 -9.957070 -9.954208 -9.950489 -9.943118 -9.935715 -9.909500 -9.900705 -9.898095 -9.891830 -1.018505 -1.012477 -0.940746 -0.932596 -0.888483 -0.762705 -0.736875 -0.727149 -0.716853 -0.659890 -0.638143 -0.608574 -0.593263 -0.553395 -0.542150 -0.528150 -0.520051 -0.494645 -0.467158 -0.460489 -0.449806 -0.442152 -0.418231 -0.409074 -0.407209 -0.405018 -0.397611 -0.395526 -0.383866 -0.374061 -0.371649 -0.356651 -0.356488 -0.340415 -0.335823 -0.328793 -0.328084 -0.317797 -0.306873 -0.304727 -0.296437 -0.296194 -0.279011 -0.267499 -0.259139 -0.256903 -0.244250 -0.237816 -0.212702 -0.120323 -0.075962 -0.053527 0.013397 0.038299 0.047152 0.079243 0.087156 0.090211 0.095194 0.105761 0.108421 0.113327 0.118815 0.136228 0.145150 0.147366 0.149364 0.154355 0.155191 0.165774 0.166730 0.172227 0.172764 0.179124 0.182782 0.187201 0.195760 0.202782 0.209773 0.215680 0.217394 0.223565 0.224660 0.230883 0.238999 0.250949 0.258407 0.266048 0.269031 0.272493 0.275044 0.280707 0.283682 0.295310 0.301707 0.305477 0.310331 0.312742 0.314809 0.319410 0.323098 0.334734 0.344455 0.350458 0.351586 0.353492 0.369385 0.382174 0.396250 0.400217 0.407769 0.415774 0.436954 0.445579 0.451542 0.452108 0.462179 0.468195 0.476488 0.482999 0.495837 0.506194 0.522938 0.558353 0.583969 0.601547 0.627100 0.631663 0.634988 0.646578 0.697308 0.698643 0.730966 0.735342 0.748481 0.776359 0.796085 0.829688 0.834491 0.844666 0.857452 0.861591 0.883802 0.892998 0.914061 0.929293 0.931367 0.951646 0.966837 0.971598 0.985598 0.998576 1.009006 1.033019 1.033904 1.039704 1.072658 1.078090 1.085042 1.087549 1.094333 1.101868 1.111011 1.116884 1.181197 1.188140 1.189636 1.203267 1.280770 1.328145 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85927 0.95019 0.90224 1.04273 1.12109 1.25241 0.25051 0.30469 0.46399 1.13242 0.85922 0.95580 0.89911 1.03885 1.12911 1.24293 0.22741 0.29496 0.45074 1.13254 0.85914 0.97606 0.86233 1.23539 1.12277 1.01444 0.36882 0.29578 0.38100 1.13254 0.85916 0.97590 0.85904 1.24156 1.11745 1.01453 0.37162 0.29319 0.38448 1.15981 0.83022 0.89362 0.76164 0.99104 1.11175 0.80654 -0.05520 0.19106 0.27060 1.17427 0.81428 0.72543 0.61074 0.87412 0.85730 0.93683 0.08806 0.09564 0.20608 1.17427 0.81428 0.72567 0.60940 0.87217 0.85826 0.93843 0.08002 0.09636 0.21010 1.17446 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0.000007466 0.000008364 0.000012325 -0.000004919 0.000008573 -0.000011824 -0.000005648 0.000006252 0.000013884 -0.000004196 -0.000007633 0.000006454 -0.000006644 -0.000007723 -0.000005741 0.000004857 -0.000012680 0.000003556 0.000008613 -0.000010135 -0.000002061 -0.000009018 -0.000006584 0.000011432 -0.000002013 0.000013675 0.000001375 -0.000008049 -0.000004815 -0.000011232 0.000007482 -0.000007163 0.000011901 0.000003610 0.000012673 -0.000001329 0.000008290 -0.000008828 -0.000012379 0.000018501 -0.000020126 0.000000053 -0.000022732 -0.000020541 0.000001658 0.000005505 0.000014535 0.000000475 234.14339999999987 AuxInfo=1/0/N:11,13,6,7,14,16,8,9,18,10,12,15,17,5,3,4,1,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:35OOO1O1N2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;;s6;s5;s7;s10;s1s3s10;s12s14;s2s4s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2194 CBGUSER 000008693 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:11,13,6,7,14,16,8,9,18,10,12,15,17,5,3,4,1,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:35OOO1O1N2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;;s6;s5;s7;s10;s1s3s10;s12s14;s2s4s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-108493.inp" -scrdir="/scratch/" chk=000008693-Freq.chk nprocshared=24 mem=100GB #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 000008693 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000040 0.005619 0.001925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.781182e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.4820539203 214 500 214 67 67 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:11,13,6,7,14,16,8,9,18,10,12,15,17,5,3,4,1,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:35OOO1O1N2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;;s6;s5;s7;s10;s1s3s10;s12s14;s2s4s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.864893 0.000000 2.332891 7.409915 0.000000 7.354396 2.328776 7.147119 0.000000 4.143574 2.721825 4.881879 3.640218 0.000000 2.431140 8.852227 4.253750 9.648996 6.204339 0.000000 8.882814 2.426632 9.717722 4.242084 4.866719 10.595170 0.000000 1.495628 8.357964 2.760406 8.809021 5.637559 1.528378 10.342494 0.000000 8.360469 1.496260 8.855448 2.749413 4.217922 10.319458 1.528168 9.852945 0.000000 2.392009 5.002864 2.436914 5.061746 2.448733 4.809742 7.283426 3.775210 6.470396 0.000000 3.823167 10.396476 5.221498 11.142499 7.739719 1.545438 12.128858 2.536051 11.864802 6.211417 0.000000 4.956583 2.411860 5.085165 2.432981 1.369144 7.219171 4.826763 6.431720 3.789631 2.772041 8.720065 0.000000 10.425635 3.820774 11.205221 5.212640 6.384808 12.130920 1.545177 11.887223 2.536876 8.778313 13.661547 6.227905 0.000000 3.699923 4.842452 2.897440 4.259085 2.846234 6.130174 7.253967 4.953166 6.191146 1.417493 7.461833 2.430607 8.655960 0.000000 1.391636 6.461204 1.256300 6.527445 3.819057 3.726244 8.685758 2.451975 7.940554 1.493433 4.976618 4.265474 10.200169 2.506205 0.000000 4.823345 3.702822 4.301825 2.853531 2.453631 7.232239 6.126961 6.189167 4.937955 2.432006 8.643324 1.419183 7.451280 1.406751 3.793179 0.000000 6.429909 1.379569 6.562462 1.259347 2.482248 8.631772 3.708737 7.914840 2.437660 4.278846 10.151450 1.507038 4.962135 3.793790 5.772251 2.501978 0.000000 2.784649 4.081660 3.718335 4.762190 1.359848 4.914377 6.176437 4.279501 5.577770 1.421471 6.435028 2.331858 7.708022 2.438791 2.558913 2.773559 3.717679 0.000000 2.644003 8.559855 4.642246 9.493603 5.990579 1.105908 10.199186 2.160437 10.000503 4.858504 2.188149 7.075859 11.720909 6.213174 3.964015 7.214763 8.433268 4.774263 0.000000 2.643578 8.558011 4.643734 9.493282 5.989173 1.105909 10.195695 2.160459 9.998429 4.858623 2.188140 7.075310 11.717432 6.213988 3.964737 7.215164 8.432558 4.772991 1.777994 0.000000 8.596452 2.634516 9.569221 4.629455 4.730159 10.201099 1.105610 10.027537 2.158574 7.147100 11.719953 4.873103 2.189623 7.244379 8.495437 6.215233 3.943384 5.972106 9.704448 9.861785 0.000000 8.596452 2.634914 9.567722 4.627739 4.730537 10.202262 1.105609 10.027404 2.158566 7.146305 11.720835 4.872379 2.189625 7.242821 8.494619 6.213604 3.942787 5.972235 9.867525 9.702202 1.775572 0.000000 2.121507 8.795619 2.706460 9.097744 6.096684 2.201505 10.839666 1.105828 10.284968 4.091282 2.826879 6.782435 12.377012 5.124826 2.709612 6.412779 8.271199 4.757480 3.101209 2.536334 10.623060 10.471623 0.000000 2.121568 8.796761 2.703710 9.097473 6.097432 2.201518 10.842286 1.105819 10.286327 4.090598 2.827267 6.782395 12.379637 5.123344 2.708121 6.411780 8.271294 4.758144 2.536032 3.101216 10.475355 10.625458 1.791510 0.000000 8.787744 2.124006 9.130771 2.693522 4.693062 10.811136 2.202317 10.276593 1.106156 6.807120 12.349693 4.101583 2.829507 6.400285 8.282899 5.098523 2.697488 6.026283 10.591226 10.438165 3.100465 2.536028 10.603055 10.754247 0.000000 8.788319 2.123926 9.132885 2.696683 4.693216 10.810619 2.202297 10.277304 1.106162 6.808497 12.349443 4.102931 2.829170 6.402540 8.284294 5.100957 2.698759 6.026710 10.438685 10.588561 2.536262 3.100460 10.754538 10.605209 1.791443 0.000000 4.170380 10.830401 5.271695 11.462455 8.156450 2.204358 12.627286 2.809407 12.305668 6.489764 1.105950 9.066427 14.162323 7.665438 5.185393 8.894801 10.517146 6.836227 3.115084 2.554289 12.300896 12.171570 2.649404 3.197787 12.705601 12.831236 0.000000 4.620431 10.870487 6.238842 11.802533 8.291211 2.193126 12.442696 3.496788 12.307575 7.002824 1.104016 9.369593 13.954327 8.314807 5.875959 9.424665 10.750574 7.046054 2.528979 2.529488 11.991196 11.992968 3.837871 3.837810 12.828050 12.826973 1.784511 0.000000 4.170251 10.831825 5.269501 11.462430 8.157367 2.204354 12.630262 2.808745 12.307353 6.489227 1.105954 9.066595 14.165377 7.664210 5.184224 8.894017 10.517515 6.836936 2.554811 3.115088 12.174642 12.304645 3.196196 2.649109 12.832252 12.707123 1.787429 1.784511 0.000000 10.853012 4.169941 11.516834 5.262594 6.783684 12.626417 2.204501 12.323102 2.810255 9.116380 14.160000 6.505285 1.106134 8.898688 10.556992 7.648724 5.172572 8.117154 12.299097 12.166192 3.116340 2.557175 12.728210 12.855581 2.652192 3.198801 14.589507 14.485286 14.701228 0.000000 10.914124 4.616338 11.876653 6.229262 7.002639 12.457524 2.193146 12.342237 3.497507 9.439770 13.965786 7.019862 1.104164 9.446950 10.813514 8.309889 5.859814 8.275215 12.006352 12.001966 2.531548 2.531091 12.865899 12.869327 3.840115 3.840167 14.497708 14.175864 14.501613 1.784663 0.000000 10.853075 4.170045 11.518370 5.264892 6.783598 12.625369 2.204507 12.323244 2.810835 9.117264 14.159144 6.506236 1.106131 8.900391 10.557861 7.650572 5.173578 8.117193 12.167634 12.294529 2.556724 3.116334 12.853984 12.731047 3.200183 2.652455 14.698200 14.483605 14.591782 1.787348 1.784664 0.000000 4.056696 5.836184 2.573748 4.953460 3.940405 6.418370 8.260628 5.076988 7.123478 2.172239 7.611912 3.440479 9.624093 1.094441 2.693923 2.192427 4.691573 3.430483 6.604888 6.606421 8.277284 8.275309 5.108400 5.106025 7.266056 7.268775 7.723225 8.551593 7.721181 9.825427 10.452271 9.827587 0.000000 5.825522 4.030143 5.010610 2.503731 3.421100 8.250671 6.374962 7.136169 5.023229 3.442226 9.627018 2.170877 7.557863 2.195417 4.697562 1.093142 2.671901 3.864929 8.256138 8.256893 6.569301 6.567156 7.296485 7.295109 5.042072 5.045231 9.839855 10.443354 9.838698 7.661811 8.502921 7.664320 2.571117 0.000000 2.446814 4.676933 4.048628 5.701826 2.091490 4.176228 6.505509 3.852556 6.144052 2.185334 5.721251 3.310169 8.050519 3.435419 2.795038 3.867055 4.572466 1.093696 3.951823 3.949371 6.199877 6.200706 4.447761 4.449333 6.660886 6.660676 6.200677 6.215845 6.202226 8.523726 8.489884 8.523113 4.341589 4.957889 0.000000 C13H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:11,13,6,7,14,16,8,9,18,10,12,15,17,5,3,4,1,2/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:35OOO1O1N2CCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s2s7;;s6;s5;s7;s10;s1s3s10;s12s14;s2s4s12;s5s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s13;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8976325 0.1273114 0.1119738 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= 10153 NPrTT= 51789 LenC2= 7996 LenP2D= 25187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.767365332220 -859.874292584604 -0.106927252384 -859.911589689407 -0.037297104803 -859.430361532008 0.481228157399 -860.124265654320 -0.693904122313 -860.151166515427 -0.026900861107 -860.154553670913 -0.003387155486 -860.154754083872 -0.000200412959 -860.154807534447 -0.000053450575 -860.154816458191 -0.000008923744 -860.154762563583 0.000053894608 -860.154762410158 0.000000153424 -860.154762779615 -0.000000369457 -860.154762835364 -0.000000055749 -860.154762873131 -0.000000037766 -860.154762873947 -0.000000000817 -860.154762874114 -0.000000000167 -860.154762874086 0.000000000028 -860.154762874 18 8.560925505448e+02 -4.433621946130e+03 1.504892578791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269758379. IVT= 162784 IEndB= 162784 NGot= 13421772800 MDV= 13156983502 LenX= 13156983502 LenY= 13156937265 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 13421772232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606098. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 4.11D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 2.46D+02 3.05D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.29D+00 1.34D-01. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.08D-03 2.79D-03. 69 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.73D-07 4.25D-05. 13 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 1.39D-11 2.96D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 1.38D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.594 -0.679 164.210 -0.045 -0.023 92.512 379.642 2.947 341.450 -0.127 -0.105 147.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1172.200S 2017-04-17T06:06:57.000+02:00 -18.81693 -18.80774 -18.77127 -18.76341 -14.01950 -10.04249 -10.03340 -9.97106 -9.96252 -9.95707 -9.95421 -9.95049 -9.94312 -9.93572 -9.90950 -9.90070 -9.89810 -9.89183 -1.01851 -1.01248 -0.94075 -0.93260 -0.88848 -0.76271 -0.73688 -0.72715 -0.71685 -0.65989 -0.63814 -0.60857 -0.59326 -0.55340 -0.54215 -0.52815 -0.52005 -0.49465 -0.46716 -0.46049 -0.44981 -0.44215 -0.41823 -0.40907 -0.40721 -0.40502 -0.39761 -0.39553 -0.38387 -0.37406 -0.37165 -0.35665 -0.35649 -0.34041 -0.33582 -0.32879 -0.32808 -0.31780 -0.30687 -0.30473 -0.29644 -0.29619 -0.27901 -0.26750 -0.25914 -0.25690 -0.24425 -0.23782 -0.21270 -0.12032 -0.07596 -0.05353 0.01340 0.03830 0.04715 0.07924 0.08716 0.09021 0.09519 0.10576 0.10842 0.11333 0.11882 0.13623 0.14515 0.14737 0.14936 0.15436 0.15519 0.16577 0.16673 0.17223 0.17276 0.17912 0.18278 0.18720 0.19576 0.20278 0.20977 0.21568 0.21739 0.22357 0.22466 0.23088 0.23900 0.25095 0.25841 0.26605 0.26903 0.27249 0.27504 0.28071 0.28368 0.29531 0.30171 0.30548 0.31033 0.31274 0.31481 0.31941 0.32310 0.33473 0.34445 0.35046 0.35159 0.35349 0.36939 0.38217 0.39625 0.40022 0.40777 0.41577 0.43695 0.44558 0.45154 0.45211 0.46218 0.46819 0.47649 0.48300 0.49584 0.50619 0.52294 0.55835 0.58397 0.60155 0.62710 0.63166 0.63499 0.64658 0.69731 0.69864 0.73097 0.73534 0.74848 0.77636 0.79609 0.82969 0.83449 0.84467 0.85745 0.86159 0.88380 0.89300 0.91406 0.92929 0.93137 0.95165 0.96684 0.97160 0.98560 0.99858 1.00901 1.03302 1.03390 1.03970 1.07266 1.07809 1.08504 1.08755 1.09433 1.10187 1.11101 1.11688 1.18120 1.18814 1.18964 1.20327 1.28077 1.32815 1.33866 1.35801 1.42363 1.45734 1.65322 1.66460 1.74776 1.75993 22.27573 22.42579 22.47741 22.48660 22.50425 22.57668 22.57952 22.58680 22.61720 22.63493 22.64362 22.64636 22.73998 31.52381 41.50387 41.51211 41.54448 41.54988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N 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 H -0.279517 -0.230542 -0.248270 -0.249450 0.038915 -0.382747 -0.378952 -0.225796 -0.230911 0.257967 -0.677132 -0.051558 -0.679703 -0.273561 0.183458 -0.254105 0.213818 -0.468263 0.218089 0.218095 0.220340 0.220300 0.226743 0.226797 0.224918 0.224855 0.213765 0.228457 0.213743 0.212225 0.227016 0.212245 0.283157 0.282583 0.283023 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 O O O O N C C C C C C C C C C C C C -0.279517 -0.230542 -0.248270 -0.249450 0.038915 0.053437 0.061687 0.227743 0.218862 0.257967 -0.021167 -0.051558 -0.028216 0.009596 0.183458 0.028477 0.213818 -0.185241 0.00000 -4.84397519e-01 9.08447749e-01 1.39520050e-04 2.56593898e+02 -6.78684682e-01 1.64210365e+02 -4.47532716e-02 -2.25630958e-02 9.25119617e+01 -13.1060 -9.4499 -4.9372 -1.7141 0.0004 0.0008 0.0012 27.8883 36.0018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0179 27.2349 35.3996 40.3434 51.9243 56.3191 68.0708 77.5323 82.9985 149.6795 160.3168 182.0140 206.5037 211.2249 212.0695 212.8754 280.2412 305.3141 311.8200 340.4183 358.1950 391.6414 460.3707 478.2651 492.1194 532.5160 623.4882 673.3510 697.4624 705.4027 753.4715 754.5740 789.8119 800.7707 821.9820 875.6785 877.6603 879.5508 883.9585 895.1331 935.2435 936.5934 956.9973 995.9458 1019.0571 1048.4616 1049.7293 1078.1918 1094.4545 1122.9397 1136.3183 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