Gaussian 09 GINC-KIMIK2025 CBGUSER 000295273 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.6256999999998 0 1 AuxInfo=1/0/N:20,16,19,18,17,15,8,9,10,11,6,7,14,12,13,1,4,5,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s5;s3s4s5;s1s12;s12;s2;s14;s15;s17s18;s16;s8;s9;s10;s11;s4;s5;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19493.inp" -scrdir="/scratch/" chk=000295273.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000295273 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 35 16 16 14 14 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 14 15 15 16 16 16 17 17 18 18 19 20 20 20 14 7 16 13 6 13 25 12 13 26 8 9 10 11 10 21 11 22 23 24 14 15 17 18 27 20 28 29 19 30 19 31 32 33 34 35 1.7274 1.3747 1.4639 1.2171 1.4378 1.4124 1.0199 1.4247 1.4265 1.0231 1.4053 1.4121 1.3989 1.413 1.3984 1.0885 1.3859 1.0975 1.0849 1.0895 1.4141 1.409 1.3956 1.3936 1.0979 1.516 1.1033 1.1033 1.3957 1.0912 1.4 1.0912 1.088 1.0955 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 13 12 12 13 4 4 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 3 3 4 1 1 12 12 12 18 2 2 2 20 20 28 14 14 19 15 15 19 17 17 18 16 16 16 33 33 34 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 13 25 25 13 26 26 8 9 9 10 11 11 10 21 21 11 22 22 8 23 23 9 24 24 14 15 15 4 5 5 12 17 17 18 27 27 20 28 29 28 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 118.1083 124.615 115.3669 120.0172 124.5398 116.5006 118.9594 116.9621 122.6716 120.3663 125.8126 112.8177 121.3697 120.2024 120.9101 118.8875 119.7349 120.395 119.8702 118.8788 121.7285 119.3926 119.4479 119.2319 121.3202 119.0835 122.7807 118.1358 124.0599 123.3887 112.5514 120.7279 117.8074 121.4648 120.217 120.0433 119.7396 103.0223 108.4425 108.4409 112.827 112.8293 110.8227 119.5728 119.8976 120.5296 120.9393 119.2769 119.7837 119.6702 120.0717 120.2581 111.4744 111.2281 111.2245 108.1599 108.1589 106.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 7 13 13 25 25 6 6 25 25 13 13 26 26 12 12 26 26 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 6 6 21 21 6 6 22 22 5 5 15 15 5 5 14 14 1 1 12 12 12 12 27 27 2 2 2 28 28 28 29 29 29 14 14 30 30 15 15 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 7 7 16 16 16 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 10 11 20 28 29 8 9 8 9 3 5 3 5 14 15 14 15 3 4 3 4 10 21 10 21 11 22 11 22 8 23 8 23 9 24 9 24 7 23 7 23 7 24 7 24 1 17 1 17 18 27 18 27 19 30 19 30 19 31 19 31 33 34 35 33 34 35 33 34 35 18 32 18 32 17 32 17 32 -0.0356 179.967 -179.9726 -60.1793 60.232 179.2177 -0.8558 -0.4419 179.4846 0.2742 -179.7566 179.919 -0.1118 179.802 -0.2235 -0.0559 179.9186 0.1364 -179.8331 179.9911 0.0216 179.9094 -0.0915 -0.0188 179.9802 -179.9175 0.1061 0.0066 -179.9699 179.9976 0.0046 -0.0053 -179.9982 179.9907 -0.0082 -0.0068 179.9943 0.018 -179.9889 -179.9811 0.012 0.0061 -179.995 179.9827 -0.0184 -0.0295 179.9717 179.9948 -0.004 -179.9748 0.0259 -0.0001 -179.9994 -179.9939 0.0041 0.005 -179.997 0.0033 -179.9982 -179.9974 0.0011 179.9604 -59.2353 59.1598 63.2396 -175.956 -57.561 -63.3196 57.4847 175.8798 -0.0017 179.9981 -179.9997 0.0001 -0.0024 179.9978 179.9992 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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= 11935 NPrTT= 60495 LenC2= 9334 LenP2D= 29465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.06D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00554 0.00844 0.01084 0.01335 0.01353 0.01359 0.01365 0.01523 0.01731 0.01764 0.01959 0.01962 0.02007 0.02021 0.02025 0.02053 0.02061 0.02070 0.02090 0.02102 0.02105 0.02106 0.02114 0.02129 0.02141 0.02146 0.02159 0.05343 0.05453 0.05672 0.05728 0.05766 0.10898 0.13489 0.13725 0.15019 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16011 0.16029 0.16087 0.16219 0.17090 0.20944 0.22003 0.22166 0.22532 0.22742 0.22978 0.23228 0.23634 0.24880 0.24983 0.25034 0.25829 0.27380 0.27810 0.30907 0.33320 0.33330 0.33474 0.33740 0.33750 0.33871 0.34276 0.34674 0.34687 0.34884 0.34987 0.35065 0.35403 0.35635 0.36463 0.37769 0.39219 0.40797 0.41277 0.41492 0.42189 0.42816 0.43808 0.44182 0.44303 0.44391 0.44598 0.45375 0.45779 0.46025 0.47001 0.49441 0.50485 0.52217 0.58694 0.81503 RFO step: Lambda=-2.64145735D-07. 1 2 0.00079015 0.00000033 0.00000014 0.00000011 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 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.48777 2.65483 2.78710 2.39203 2.69707 2.64610 1.93175 2.66721 2.66702 1.93695 2.67808 2.68873 2.67720 2.67729 2.66645 2.07549 2.65582 2.06143 2.06652 2.06794 2.69002 2.69155 2.64934 2.66376 2.06218 2.88432 2.09794 2.09786 2.67278 2.06674 2.67104 2.06963 2.06804 2.08864 2.08496 2.08495 2.05304 2.23013 1.99734 2.05572 2.22412 1.98709 2.07198 2.04815 2.15710 2.07794 2.17785 2.02031 2.08503 2.11534 2.09292 2.07492 2.08947 2.08484 2.10888 2.08523 2.11958 2.07837 2.11336 2.06745 2.10237 2.07156 2.16850 2.04313 2.17109 2.16292 1.94917 2.07017 2.06433 2.14869 2.09970 2.06033 2.12316 1.86506 1.91094 1.91081 1.94103 1.94122 1.89450 2.07492 2.09383 2.11443 2.11746 2.07349 2.09224 2.08247 2.09009 2.11062 1.92250 1.93103 1.93075 1.89415 1.89428 1.89014 -0.00129 3.13962 -3.13291 -1.02888 1.04610 -3.14115 0.00054 0.00002 -3.14147 0.00179 -3.13870 -3.13938 0.00332 3.13985 -0.00189 -0.00222 3.13924 0.00314 -3.13955 -3.13797 0.00253 -3.14068 0.00087 0.00082 -3.14082 3.14020 -0.00131 -0.00129 3.14038 3.13926 -0.00248 -0.00163 3.13982 -3.13978 0.00141 0.00116 -3.14083 0.00064 -3.14081 -3.14090 0.00083 0.00031 -3.14087 -3.14137 0.00063 -0.00065 3.14127 3.14108 -0.00019 -3.14132 0.00017 0.00013 -3.14156 -3.14119 0.00026 0.00008 3.14154 0.00003 3.14144 -3.14146 -0.00005 -3.14139 -1.04711 1.04754 1.05711 -3.13180 -1.03715 -1.05675 1.03753 3.13217 0.00009 3.14155 -3.14136 0.00010 -0.00014 3.14158 -3.14155 0.00018 0.00001 0.00012 0.00007 0.00004 -0.00003 -0.00005 0.00001 0.00001 -0.00006 0.00001 -0.00003 0.00000 0.00008 -0.00009 -0.00009 0.00000 -0.00006 -0.00001 -0.00002 0.00002 0.00004 -0.00007 -0.00008 -0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00009 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00011 0.00008 -0.00001 -0.00007 0.00002 0.00004 -0.00006 0.00000 0.00003 -0.00003 0.00010 -0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00003 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00018 0.00021 0.00028 -0.00011 -0.00015 0.00004 0.00005 -0.00027 0.00004 0.00000 -0.00005 0.00004 -0.00016 -0.00017 -0.00002 -0.00006 0.00001 -0.00005 0.00001 0.00003 -0.00007 -0.00016 -0.00007 0.00004 0.00004 -0.00004 -0.00004 -0.00011 0.00002 -0.00010 -0.00002 -0.00004 0.00003 -0.00008 -0.00008 0.00002 0.00021 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0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 3.48777 2.65505 2.78731 2.39215 2.69693 2.64597 1.93177 2.66724 2.66686 1.93697 2.67805 2.68870 2.67736 2.67711 2.66628 2.07550 2.65573 2.06143 2.06648 2.06799 2.69010 2.69142 2.64919 2.66372 2.06220 2.88441 2.09793 2.09785 2.67261 2.06681 2.67102 2.06962 2.06800 2.08867 2.08491 2.08490 2.05331 2.23035 1.99739 2.05544 2.22426 1.98725 2.07168 2.04821 2.15713 2.07785 2.17816 2.02018 2.08485 2.11539 2.09294 2.07486 2.08949 2.08487 2.10883 2.08530 2.11971 2.07817 2.11350 2.06744 2.10225 2.07166 2.16839 2.04313 2.17116 2.16284 1.94919 2.07012 2.06444 2.14862 2.09971 2.06024 2.12324 1.86520 1.91096 1.91076 1.94104 1.94124 1.89436 2.07500 2.09369 2.11449 2.11743 2.07345 2.09230 2.08248 2.08999 2.11072 1.92227 1.93106 1.93078 1.89416 1.89429 1.89029 -0.00141 3.13954 -3.13304 -1.02891 1.04588 -3.14095 0.00072 0.00007 -3.14143 0.00232 -3.13933 -3.13869 0.00285 3.13976 -0.00195 -0.00221 3.13926 0.00266 -3.13887 -3.13854 0.00311 -3.14065 0.00090 0.00086 -3.14078 3.14021 -0.00137 -0.00130 3.14031 3.13925 -0.00250 -0.00167 3.13976 -3.13974 0.00141 0.00125 -3.14079 0.00063 -3.14080 -3.14092 0.00083 0.00025 -3.14089 -3.14136 0.00068 -0.00068 3.14127 3.14103 -0.00021 -3.14132 0.00016 0.00016 -3.14155 -3.14115 0.00029 0.00008 3.14152 0.00001 3.14142 -3.14146 -0.00005 -3.14135 -1.04718 1.04767 1.05703 -3.13199 -1.03713 -1.05667 1.03750 3.13236 0.00010 3.14154 -3.14134 0.00011 -0.00014 -3.14159 -3.14155 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000030 0.003150 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.652716e-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 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 14 15 15 16 16 16 17 17 18 18 19 20 20 20 14 7 16 13 6 13 25 12 13 26 8 9 10 11 10 21 11 22 23 24 14 15 17 18 27 20 28 29 19 30 19 31 32 33 34 35 1.8456 1.4049 1.4749 1.2658 1.4272 1.4003 1.0222 1.4114 1.4113 1.025 1.4172 1.4228 1.4167 1.4168 1.411 1.0983 1.4054 1.0909 1.0936 1.0943 1.4235 1.4243 1.402 1.4096 1.0913 1.5263 1.1102 1.1101 1.4144 1.0937 1.4135 1.0952 1.0944 1.1053 1.1033 1.1033 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 7 6 6 13 12 12 13 4 4 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 3 3 4 1 1 12 12 12 18 2 2 2 20 20 28 14 14 19 15 15 19 17 17 18 16 16 16 33 33 34 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 13 25 25 13 26 26 8 9 9 10 11 11 10 21 21 11 22 22 8 23 23 9 24 24 14 15 15 4 5 5 12 17 17 18 27 27 20 28 29 28 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 117.6306 127.7772 114.439 117.7839 127.4326 113.852 118.7155 117.3503 123.5925 119.0572 124.7815 115.7551 119.4634 121.2002 119.9155 118.8844 119.7176 119.4524 120.83 119.4751 121.4432 119.0817 121.0864 118.4564 120.4572 118.6914 124.246 117.0626 124.3943 123.9264 111.6793 118.6119 118.2772 123.1109 120.3039 118.0482 121.6479 106.8601 109.4888 109.4813 111.2129 111.2235 108.547 118.8844 119.9679 121.1477 121.3216 118.8021 119.8763 119.3167 119.7536 120.9297 110.151 110.64 110.624 108.5265 108.534 108.2972 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 16 16 7 7 7 13 13 25 25 6 6 25 25 13 13 26 26 12 12 26 26 4 4 9 9 4 4 8 8 2 2 11 11 2 2 10 10 6 6 21 21 6 6 22 22 5 5 15 15 5 5 14 14 1 1 12 12 12 12 27 27 2 2 2 28 28 28 29 29 29 14 14 30 30 15 15 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 7 7 16 16 16 6 6 6 6 13 13 13 13 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 10 11 20 28 29 8 9 8 9 3 5 3 5 14 15 14 15 3 4 3 4 10 21 10 21 11 22 11 22 8 23 8 23 9 24 9 24 7 23 7 23 7 24 7 24 1 17 1 17 18 27 18 27 19 30 19 30 19 31 19 31 33 34 35 33 34 35 33 34 35 18 32 18 32 17 32 17 -0.074 179.8867 -179.5022 -58.9504 59.9373 -179.9747 0.0307 0.0014 -179.9932 0.1024 -179.8345 -179.873 0.19 179.8999 -0.1083 -0.1269 179.8649 0.1797 -179.883 -179.7923 0.145 -179.9477 0.0496 0.0472 -179.9556 179.9204 -0.0748 -0.0742 179.9306 179.8662 -0.142 -0.0931 179.8987 -179.8963 0.0807 0.0666 -179.9564 0.0368 -179.9552 -179.9605 0.0475 0.0179 -179.9587 -179.987 0.0364 -0.037 179.9814 179.9705 -0.011 -179.9844 0.0099 0.0076 -179.9981 -179.9768 0.0151 0.0048 179.9967 0.0018 179.9911 -179.9924 -0.003 -179.9881 -59.9948 60.0194 60.5678 -179.4388 -59.4246 -60.5472 59.4462 179.4604 0.005 179.9975 -179.9868 0.0057 -0.0083 -180.0007 -179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.6256999999998 AuxInfo=1/0/N:20,16,19,18,17,15,8,9,10,11,6,7,14,12,13,1,4,5,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s5;s3s4s5;s1s12;s12;s2;s14;s15;s17s18;s16;s8;s9;s10;s11;s4;s5;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.564377 0.000000 5.278558 6.395577 0.000000 4.982696 5.586991 2.324208 0.000000 2.998817 7.838503 2.329637 2.361206 0.000000 6.418891 4.149329 2.916087 1.437768 3.736439 0.000000 9.191315 1.374657 5.186066 4.217440 6.491442 2.780993 0.000000 7.119493 3.709312 4.303552 2.423649 4.767872 1.405262 2.408783 0.000000 7.321407 3.608863 2.789200 2.500677 4.409414 1.412148 2.417206 2.444442 0.000000 8.513912 2.469260 5.275949 3.717734 6.078856 2.430530 1.398945 1.398414 2.822639 0.000000 8.670689 2.322261 4.116261 3.754384 5.787075 2.419965 1.413032 2.809943 1.385891 2.451884 0.000000 2.734900 9.021862 2.908326 3.721070 1.424689 5.020839 7.708683 6.144219 5.471947 7.417328 6.855228 0.000000 4.410472 6.504597 1.217118 1.412434 1.426498 2.523751 5.185228 3.756364 3.002591 4.947928 4.386762 2.523727 0.000000 1.727405 10.274216 4.311775 4.795272 2.447001 6.183416 8.933885 7.171417 6.784977 8.508385 8.170686 1.414056 3.787251 0.000000 4.025744 9.168816 2.774394 4.388428 2.487680 5.465749 7.940672 6.749456 5.560571 7.893966 6.888405 1.408962 2.996349 2.421522 0.000000 11.381234 1.463895 7.620958 6.490138 8.825529 5.089797 2.434927 4.283510 4.847129 2.887190 3.681238 10.093287 7.572797 11.272146 10.372695 0.000000 2.679714 11.472752 5.274432 6.098075 3.737491 7.446782 10.156371 8.502067 7.917329 9.814978 9.298029 2.451006 4.971532 1.395598 2.807420 12.531131 0.000000 4.504408 10.490443 4.104685 5.775184 3.751537 6.855723 9.290040 8.142959 6.891150 9.282013 8.189406 2.429757 4.388861 2.777477 1.393606 11.724719 2.417109 0.000000 3.983854 11.571585 5.191184 6.511399 4.246506 7.737584 10.316551 8.931660 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AuxInfo=1/0/N:20,16,19,18,17,15,8,9,10,11,6,7,14,12,13,1,4,5,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s5;s3s4s5;s1s12;s12;s2;s14;s15;s17s18;s16;s8;s9;s10;s11;s4;s5;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.457962 0.000000 5.351701 6.608406 0.000000 4.843638 5.670487 2.359117 0.000000 3.009306 7.928304 2.363948 2.326504 0.000000 6.252268 4.243794 2.990765 1.427227 3.710619 0.000000 9.054846 1.404875 5.345606 4.267860 6.538444 2.842330 0.000000 6.850564 3.762620 4.386782 2.429792 4.724347 1.417179 2.442391 0.000000 7.277240 3.697790 2.911477 2.511662 4.453059 1.422812 2.457338 2.447740 0.000000 8.261494 2.500294 5.393267 3.739690 6.063800 2.463975 1.416711 1.411026 2.839405 0.000000 8.608412 2.389690 4.265524 3.777380 5.842431 2.445827 1.416761 2.807864 1.405400 2.447199 0.000000 2.819402 9.174403 2.976547 3.691959 1.411429 5.022603 7.806067 6.112887 5.575484 7.427817 6.980881 0.000000 4.383085 6.643583 1.265805 1.400254 1.411326 2.538935 5.278928 3.770462 3.073229 4.992267 4.474446 2.530917 0.000000 1.845650 10.367016 4.385101 4.738142 2.438778 6.142750 8.976017 7.074672 6.858872 8.448673 8.258325 1.423496 3.785816 0.000000 4.132574 9.487245 2.900763 4.439999 2.506666 5.581384 8.187163 6.841326 5.792299 8.045056 7.163296 1.424307 3.071321 2.428963 0.000000 11.160886 1.474867 7.807319 6.542491 8.861512 5.158776 2.463894 4.310699 4.919663 2.900565 3.739591 10.179795 7.672673 11.280273 10.632772 0.000000 2.797065 11.643212 5.393435 6.071847 3.746903 7.452693 10.265167 8.442782 8.059826 9.802880 9.465216 2.484390 5.006433 1.401968 2.838901 12.607760 0.000000 4.629277 10.863477 4.256953 5.834632 3.777056 6.990970 9.578770 8.245078 7.165690 9.454656 8.519749 2.457995 4.477243 2.783671 1.409600 12.030012 2.440498 0.000000 4.118286 11.872237 5.340940 6.539101 4.272812 7.823823 10.539425 8.966811 8.195115 10.259985 9.583249 2.863144 5.288185 2.425208 2.460954 12.956449 1.414375 1.413455 0.000000 12.641364 2.410534 9.017933 7.953911 10.253214 6.543376 3.730830 5.801410 6.106656 4.398731 4.790724 11.535769 9.009655 12.685839 11.891879 1.526315 13.989480 13.271686 14.264419 0.000000 6.379789 4.659043 4.901064 2.639585 4.698449 2.183386 3.432274 1.098302 3.446042 2.166665 3.906137 6.109445 4.038075 6.882559 7.032573 4.960004 8.280242 8.403777 8.965920 6.484203 0.000000 7.160667 4.565683 2.195625 2.759218 4.189744 2.177316 3.448311 3.435048 1.090863 3.930253 2.176358 5.104531 2.783692 6.472997 5.080140 5.881362 7.562697 6.399599 7.531560 6.965999 4.346569 0.000000 8.835418 2.797313 6.420541 4.594474 6.882803 3.444480 2.195285 2.164915 3.932732 1.093555 3.449311 8.276097 5.919124 9.204496 8.989355 2.601612 10.583898 10.396330 11.131526 4.117380 2.473090 5.023524 0.000000 9.445358 2.566616 4.714775 4.679817 6.573100 3.442740 2.163839 3.902024 2.175272 3.429858 1.094308 7.595337 5.168297 8.934855 7.591365 4.038045 10.066986 8.888155 10.047081 4.779844 5.000243 2.519167 4.345724 0.000000 4.339370 6.143692 3.242770 1.022239 2.432429 2.071030 4.748765 2.522673 3.381198 3.931890 4.516848 3.838763 2.083299 4.620591 4.849219 6.826583 6.012223 6.184637 6.688344 8.302173 2.281544 3.758846 4.597471 5.498911 0.000000 2.400691 8.107961 3.257768 2.454255 1.024989 3.875375 6.703133 4.619823 4.878832 6.019457 6.208474 2.052499 2.105352 2.528550 3.372814 8.896636 3.929552 4.510287 4.745428 10.347296 4.357136 4.821925 6.713199 7.049884 2.115742 0.000000 4.982628 8.749282 2.166050 4.155125 2.739290 5.089152 7.507645 6.439645 5.062115 7.530771 6.381437 2.163606 2.759961 3.414490 1.091258 9.970698 3.930059 2.189071 3.456327 11.159667 6.794665 4.234272 8.533626 6.705752 4.773056 3.739925 0.000000 10.948566 2.121384 7.908524 6.477862 8.787076 5.158614 2.744941 4.182285 5.103967 2.835190 4.067300 10.130673 7.669346 11.170626 10.665923 1.110184 12.516642 12.067148 12.933844 2.188240 4.699212 6.106230 2.347821 4.503638 6.665094 8.747915 10.062725 0.000000 10.966860 2.121257 7.919152 6.492050 8.802530 5.171286 2.751836 4.196503 5.112804 2.847799 4.072844 10.145477 7.682583 11.186874 10.678586 1.110142 12.532490 12.079716 12.948020 2.188342 4.714870 6.113997 2.360834 4.505419 6.680757 8.765505 10.073738 1.802491 0.000000 2.902902 12.533448 6.423684 6.897656 4.605178 8.307216 11.142135 9.203998 9.009159 10.590169 10.411797 3.465417 5.937478 2.166435 3.932388 13.436545 1.093673 3.441295 2.190159 14.849363 8.938684 8.569791 11.311911 11.057982 6.714544 4.598993 5.023440 13.307120 13.323838 0.000000 5.724468 11.235127 4.675705 6.539847 4.663058 7.576096 10.012175 8.897391 7.560959 10.028933 8.855234 3.442018 5.145418 3.878845 2.161941 12.475947 3.434475 1.095200 2.177049 13.643570 9.160219 6.687367 11.016738 9.097545 7.005053 5.480766 2.510020 12.564597 12.575732 4.352145 0.000000 4.972907 12.922489 6.354348 7.630575 5.366977 8.905070 11.600963 10.059089 9.234965 11.346725 10.613790 3.957502 6.366969 3.418143 3.453861 14.027139 2.175860 2.187595 1.094358 15.320600 10.058680 8.531353 12.223946 11.037064 7.780084 5.817644 4.365585 14.011843 14.025839 2.523211 2.521516 0.000000 13.281108 3.383704 9.939567 8.710005 11.031045 7.329788 4.599313 6.437836 7.034345 5.029398 5.771020 12.350680 9.841489 13.446511 12.785683 2.171073 14.777658 14.178024 15.122541 1.105263 6.986597 7.944588 4.527725 5.844398 8.960401 11.046258 12.096273 2.534329 2.534333 15.600080 14.593896 16.190618 0.000000 12.954314 2.662769 9.118142 8.218820 10.479284 6.804463 4.002552 6.185504 6.240062 4.824737 4.891604 11.721986 9.199624 12.911018 12.001347 2.175807 14.186487 13.361274 14.398248 1.103311 6.933198 7.021464 4.667514 4.734359 8.633905 10.633291 11.226737 3.105226 2.533698 15.073282 13.682100 15.439195 1.792720 0.000000 12.938577 2.662731 9.108757 8.207385 10.466092 6.794611 3.997615 6.175587 6.232664 4.817021 4.886860 11.708977 9.188374 12.896726 11.989918 2.175603 14.172284 13.349757 14.385325 1.103308 6.922248 7.014579 4.660615 4.732622 8.621526 10.618559 11.216714 2.533179 3.105138 15.058290 13.671737 15.426312 1.792802 1.788551 0.000000 1.0162554 0.0920210 0.0844724 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= 218 218 220 221 221 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 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= 11935 NPrTT= 60495 LenC2= 9254 LenP2D= 29176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 218 218 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.02050978632 -1298.92676484988 0.093744936437 -1299.29942611254 -0.372661262656 -1299.30268691033 -0.003260797793 -1299.40781237557 -0.105125465241 -1299.44149278081 -0.033680405237 -1299.44259465913 -0.001101878318 -1299.44285624473 -0.000261585608 -1299.44288259982 -0.000026355089 -1299.44291281936 -0.000030219535 -1299.44291235589 0.000000463470 -1299.44291318103 -0.000000825146 -1299.44291324033 -0.000000059298 -1299.44291329182 -0.000000051493 -1299.44291329361 -0.000000001784 -1299.44291329371 -0.000000000101 -1299.44291329376 -0.000000000054 -1299.44291329 17 1.294866041138e+03 -6.046181541171e+03 1.953712588715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.00511260e-01 1.30339783e+00 4.57178436e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 7 7 6 6 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 0.006220569 0.048884322 0.002504240 0.012282691 -0.004563782 -0.000608152 0.006214354 -0.063692428 -0.003620433 -0.000893135 -0.009387488 -0.000614745 0.003462706 -0.005659057 -0.000332109 -0.018574332 0.009116621 0.001002765 -0.004516647 -0.013870563 -0.000413453 -0.002061918 0.000587425 0.000080522 -0.012355200 -0.013211779 -0.000130911 0.003504390 0.004601713 0.000108257 0.003111808 0.004928868 0.000137645 0.015971642 0.009476056 0.000053146 -0.007848697 0.071006647 0.004099272 -0.003649517 -0.033803761 -0.001763285 0.010551158 -0.013535771 -0.001075580 -0.001377606 -0.010364515 -0.000439276 -0.006546584 0.003737824 0.000405631 -0.004009629 -0.008313150 -0.000352707 -0.009422968 -0.007260162 -0.000144680 0.008550031 -0.000361383 -0.000261186 -0.003007345 0.005349341 0.000318835 0.003042213 0.005652840 0.000159931 0.004436594 0.003985291 0.000040842 0.001741270 -0.001918506 -0.000128040 -0.001801844 0.000664278 0.000072599 -0.001756174 -0.000296260 0.000030675 -0.003917157 0.005969603 0.000441086 0.002785277 0.004751803 -0.001256011 0.002835062 0.004692260 0.001499745 -0.001168867 0.001984779 0.000145441 0.000191094 -0.002671635 -0.000149984 -0.004519281 -0.001229729 0.000062924 0.005453586 0.003917694 -0.000002904 -0.001352516 0.000268464 0.003774873 -0.001575029 0.000564137 -0.003644972 0.071006647 0.012201486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.45830428290 -1299.45832187490 -0.000017592000 -1299.45832119118 0.000000683719 -1299.45832199749 -0.000000806311 -1299.45832200328 -0.000000005788 -1299.45832200849 -0.000000005209 -1299.45832200860 -0.000000000111 -1299.45832200859 0.000000000010 -1299.45832201 8 1.294029727446e+03 -6.010928342151e+03 1.936468294349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.79874 0.13581 0.13201 0.26743 1.17435 0.81409 0.75192 0.54858 0.93965 0.92199 0.76370 0.04692 0.11382 0.23694 1.17431 0.81416 0.74638 0.51971 0.92237 0.91294 0.80284 0.05158 0.10431 0.28198 1.17435 0.81407 0.74853 0.56774 0.91535 0.93332 0.77764 0.03898 0.15278 0.24932 1.17436 0.81407 0.76572 0.27165 0.82414 0.93408 0.82107 -0.13532 -0.24540 0.18940 1.17445 0.81437 0.78969 0.13003 0.84431 0.86014 0.79392 0.13902 0.03453 0.15021 1.17445 0.81389 0.73772 0.73526 0.94796 0.71495 0.87830 0.11622 -0.03770 0.27261 1.17435 0.81409 0.75361 0.54468 0.95588 0.90054 0.76876 0.06662 0.09717 0.23544 1.17442 0.81422 0.74740 0.60753 0.80162 0.81698 0.96175 0.03975 0.10381 0.17629 1.17438 0.81410 0.75531 0.51413 0.91043 0.93392 0.77258 0.04874 0.06886 0.23103 1.17441 0.81413 0.75541 0.53330 0.91165 0.94287 0.75078 -0.03682 0.13168 0.24469 1.17439 0.81419 0.75379 0.52638 0.93944 0.89842 0.77249 0.13141 -0.01372 0.24945 1.17422 0.81433 0.72528 0.69041 0.86884 0.91312 0.93694 0.13390 0.19006 0.23785 0.51600 0.27057 0.50584 0.18735 0.51654 0.23846 0.51148 0.23905 0.49952 0.20675 0.49025 0.21662 0.50368 0.18231 0.51472 0.27993 0.51472 0.27959 0.51153 0.23448 0.51491 0.25367 0.51462 0.25049 0.50774 0.28626 0.50838 0.25893 0.50837 0.25899 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 Cl O O N N C C 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 -0.085819 -0.264769 -0.287547 -0.498817 -0.496632 0.483646 0.341740 -0.465665 -0.311959 -0.330564 -0.372081 0.586225 0.269329 -0.353666 -0.311130 -0.243756 -0.223485 -0.222091 -0.246256 -0.684940 0.213425 0.306812 0.245002 0.249465 0.293724 0.293125 0.314008 0.205347 0.205696 0.253990 0.231420 0.234893 0.205995 0.232691 0.232642 0.00000 4.48212190e-01 1.34616482e+00 5.02880495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1392 3.4216 0.1278 3.6085 -95.1667 -117.5029 -130.8421 13.0331 -0.4654 0.0789 19.3372 -2.9990 -16.3382 13.0331 -0.4654 0.0789 109.2200 -54.6046 20.1339 25.1234 2.2030 4.6841 31.6918 -16.3557 5.8391 -1.6070 -12078.2719 -1298.8725 -169.4211 704.9689 151.3559 289.2863 -28.0571 215.2584 -33.1008 -2554.9882 -2564.4193 -272.4277 -16.5095 71.8837 55.7868 0 -1299.458322 9.941E-9 4.497E-5 14.3767229,-2.2296759,-12.1470471,9.689818,-0.3459918,0.0586763 C01 [X(C15H15Cl1N2O2)] 0.4482122 1.3461648 0.050288 @ 0.000013262 0.000017553 -0.000004464 0.000015875 -0.000060250 0.000005393 -0.000032710 -0.000046066 0.000061423 0.000039054 -0.000084752 0.000016724 0.000015030 -0.000085820 0.000026904 -0.000037252 0.000045196 0.000016220 -0.000070197 -0.000101878 -0.000007096 0.000077243 -0.000038573 -0.000002645 0.000058889 -0.000012228 -0.000012894 -0.000131964 0.000059166 0.000004119 -0.000015611 0.000119051 0.000014052 0.000003205 -0.000056677 0.000003889 0.000009026 0.000167912 -0.000135470 -0.000138957 0.000009811 0.000001380 -0.000017809 0.000055007 0.000007625 0.000058639 0.000003211 -0.000009209 0.000068521 -0.000116325 -0.000010289 0.000003298 0.000020373 0.000003419 0.000022132 0.000073122 0.000003503 0.000049008 -0.000074021 -0.000006530 0.000009421 0.000002182 -0.000002021 0.000009680 -0.000002015 0.000007402 -0.000032775 -0.000002189 -0.000000844 -0.000000502 -0.000021860 0.000003463 -0.000030333 0.000002487 0.000001920 0.000049353 0.000012867 -0.000001953 0.000010777 0.000006014 0.000002593 0.000003914 0.000001266 0.000013702 -0.000003949 0.000004016 -0.000015369 -0.000006449 0.000038633 -0.000000975 0.000005441 0.000008976 0.000004874 0.000009414 0.000027876 0.000003035 -0.000005432 0.000008756 0.000001062 -0.000004112 0.000011519 -0.000005360 -0.000003129 0.000007662 0.000012419 275.6256999999998 AuxInfo=1/0/N:20,16,19,18,17,15,8,9,10,11,6,7,14,12,13,1,4,5,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s5;s3s4s5;s1s12;s12;s2;s14;s15;s17s18;s16;s8;s9;s10;s11;s4;s5;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295273 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:20,16,19,18,17,15,8,9,10,11,6,7,14,12,13,1,4,5,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s5;s3s4s5;s1s12;s12;s2;s14;s15;s17s18;s16;s8;s9;s10;s11;s4;s5;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1850.inp" -scrdir="/scratch/" chk=000295273-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295273 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 35 16 16 14 14 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000213 0.000056 0.033012 0.009383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.9720513586 238 552 238 76 76 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 0 275.6256999999998 AuxInfo=1/0/N:20,16,19,18,17,15,8,9,10,11,6,7,14,12,13,1,4,5,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s5;s3s4s5;s1s12;s12;s2;s14;s15;s17s18;s16;s8;s9;s10;s11;s4;s5;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.457961 0.000000 5.351701 6.608406 0.000000 4.843638 5.670486 2.359118 0.000000 3.009306 7.928304 2.363948 2.326504 0.000000 6.252268 4.243794 2.990766 1.427227 3.710619 0.000000 9.054846 1.404875 5.345607 4.267860 6.538444 2.842330 0.000000 6.850564 3.762620 4.386782 2.429792 4.724347 1.417179 2.442392 0.000000 7.277240 3.697790 2.911478 2.511661 4.453059 1.422812 2.457338 2.447739 0.000000 8.261494 2.500294 5.393267 3.739689 6.063799 2.463974 1.416712 1.411025 2.839404 0.000000 8.608411 2.389691 4.265524 3.777379 5.842431 2.445827 1.416761 2.807864 1.405400 2.447198 0.000000 2.819402 9.174403 2.976547 3.691960 1.411429 5.022604 7.806068 6.112887 5.575484 7.427817 6.980881 0.000000 4.383084 6.643583 1.265805 1.400254 1.411326 2.538935 5.278928 3.770462 3.073229 4.992267 4.474445 2.530917 0.000000 1.845649 10.367016 4.385101 4.738142 2.438778 6.142750 8.976017 7.074673 6.858873 8.448673 8.258325 1.423495 3.785816 0.000000 4.132574 9.487244 2.900763 4.439999 2.506665 5.581384 8.187163 6.841326 5.792299 8.045055 7.163296 1.424307 3.071320 2.428963 0.000000 11.160885 1.474867 7.807319 6.542490 8.861512 5.158775 2.463893 4.310698 4.919663 2.900565 3.739591 10.179795 7.672673 11.280272 10.632771 0.000000 2.797065 11.643212 5.393435 6.071848 3.746903 7.452693 10.265168 8.442782 8.059826 9.802880 9.465216 2.484390 5.006434 1.401968 2.838902 12.607760 0.000000 4.629277 10.863477 4.256953 5.834632 3.777056 6.990971 9.578770 8.245079 7.165691 9.454656 8.519749 2.457996 4.477243 2.783671 1.409601 12.030011 2.440498 0.000000 4.118286 11.872236 5.340939 6.539101 4.272811 7.823823 10.539425 8.966811 8.195115 10.259984 9.583249 2.863143 5.288185 2.425208 2.460954 12.956448 1.414375 1.413455 0.000000 12.641363 2.410534 9.017933 7.953911 10.253214 6.543376 3.730829 5.801409 6.106655 4.398731 4.790724 11.535769 9.009655 12.685839 11.891878 1.526315 13.989480 13.271686 14.264419 0.000000 6.379789 4.659043 4.901064 2.639585 4.698449 2.183385 3.432274 1.098301 3.446042 2.166664 3.906137 6.109445 4.038075 6.882559 7.032572 4.960003 8.280242 8.403777 8.965920 6.484203 0.000000 7.160666 4.565683 2.195625 2.759218 4.189744 2.177316 3.448311 3.435048 1.090863 3.930253 2.176358 5.104531 2.783692 6.472997 5.080139 5.881362 7.562697 6.399600 7.531560 6.965999 4.346569 0.000000 8.835417 2.797313 6.420541 4.594474 6.882803 3.444480 2.195286 2.164915 3.932731 1.093555 3.449311 8.276097 5.919124 9.204496 8.989355 2.601611 10.583898 10.396330 11.131525 4.117380 2.473089 5.023525 0.000000 9.445358 2.566616 4.714775 4.679817 6.573100 3.442741 2.163839 3.902025 2.175272 3.429858 1.094309 7.595338 5.168297 8.934856 7.591365 4.038045 10.066987 8.888156 10.047081 4.779843 5.000243 2.519167 4.345725 0.000000 4.339370 6.143692 3.242770 1.022239 2.432429 2.071030 4.748766 2.522674 3.381198 3.931889 4.516848 3.838763 2.083299 4.620591 4.849218 6.826582 6.012223 6.184637 6.688343 8.302172 2.281544 3.758846 4.597471 5.498912 0.000000 2.400691 8.107960 3.257767 2.454255 1.024989 3.875375 6.703133 4.619823 4.878832 6.019456 6.208473 2.052499 2.105351 2.528551 3.372813 8.896635 3.929553 4.510288 4.745428 10.347295 4.357136 4.821924 6.713199 7.049884 2.115742 0.000000 4.982627 8.749281 2.166049 4.155125 2.739289 5.089152 7.507645 6.439644 5.062115 7.530770 6.381436 2.163606 2.759961 3.414490 1.091258 9.970697 3.930059 2.189072 3.456327 11.159667 6.794664 4.234271 8.533626 6.705753 4.773055 3.739924 0.000000 10.948566 2.121384 7.908524 6.477862 8.787076 5.158614 2.744941 4.182284 5.103966 2.835190 4.067300 10.130673 7.669346 11.170626 10.665923 1.110184 12.516642 12.067147 12.933844 2.188240 4.699211 6.106230 2.347821 4.503637 6.665094 8.747914 10.062724 0.000000 10.966859 2.121258 7.919153 6.492049 8.802530 5.171286 2.751836 4.196503 5.112803 2.847799 4.072844 10.145477 7.682583 11.186874 10.678586 1.110142 12.532490 12.079716 12.948020 2.188343 4.714869 6.113997 2.360834 4.505419 6.680757 8.765505 10.073738 1.802491 0.000000 2.902902 12.533449 6.423684 6.897657 4.605178 8.307216 11.142136 9.203999 9.009160 10.590169 10.411797 3.465417 5.937479 2.166435 3.932389 13.436545 1.093673 3.441295 2.190160 14.849364 8.938684 8.569792 11.311911 11.057983 6.714544 4.598994 5.023440 13.307121 13.323838 0.000000 5.724467 11.235127 4.675705 6.539847 4.663058 7.576096 10.012176 8.897392 7.560960 10.028933 8.855234 3.442018 5.145418 3.878845 2.161942 12.475946 3.434475 1.095200 2.177049 13.643570 9.160219 6.687367 11.016739 9.097545 7.005053 5.480766 2.510020 12.564597 12.575732 4.352146 0.000000 4.972907 12.922488 6.354347 7.630575 5.366976 8.905070 11.600963 10.059089 9.234965 11.346724 10.613790 3.957501 6.366968 3.418143 3.453861 14.027138 2.175859 2.187594 1.094358 15.320599 10.058680 8.531353 12.223946 11.037064 7.780084 5.817644 4.365585 14.011842 14.025839 2.523211 2.521515 0.000000 13.281107 3.383703 9.939567 8.710004 11.031045 7.329788 4.599312 6.437835 7.034344 5.029397 5.771020 12.350680 9.841489 13.446510 12.785682 2.171073 14.777658 14.178024 15.122540 1.105263 6.986597 7.944588 4.527724 5.844397 8.960400 11.046257 12.096272 2.534329 2.534333 15.600080 14.593895 16.190617 0.000000 12.954314 2.662769 9.118142 8.218819 10.479284 6.804462 4.002552 6.185503 6.240061 4.824737 4.891604 11.721986 9.199624 12.911018 12.001346 2.175807 14.186488 13.361274 14.398248 1.103311 6.933197 7.021464 4.667514 4.734358 8.633905 10.633290 11.226737 3.105226 2.533698 15.073283 13.682100 15.439195 1.792720 0.000000 12.938576 2.662731 9.108757 8.207384 10.466092 6.794610 3.997614 6.175587 6.232663 4.817021 4.886860 11.708977 9.188373 12.896726 11.989917 2.175603 14.172284 13.349757 14.385325 1.103308 6.922247 7.014578 4.660616 4.732621 8.621525 10.618558 11.216713 2.533179 3.105138 15.058290 13.671736 15.426311 1.792802 1.788551 0.000000 C15H15ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:20,16,19,18,17,15,8,9,10,11,6,7,14,12,13,1,4,5,3,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s2;s6;s6;s7s8;s7s9;s5;s3s4s5;s1s12;s12;s2;s14;s15;s17s18;s16;s8;s9;s10;s11;s4;s5;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0162556 0.0920210 0.0844724 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= 11935 NPrTT= 60495 LenC2= 9254 LenP2D= 29176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 218 218 218 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.05329811370 -1298.45304178251 0.600256331187 -1299.11408567351 -0.661043891005 -1299.40162500507 -0.287539331557 -1299.43327585718 -0.031650852106 -1299.45617490568 -0.022899048502 -1299.45807532122 -0.001900415540 -1299.45821377542 -0.000138454202 -1299.45824395785 -0.000030182432 -1299.45824727580 -0.000003317948 -1299.45826374519 -0.000016469392 -1299.45826690537 -0.000003160174 -1299.45826611586 0.000000789502 -1299.45826708443 -0.000000968568 -1299.45826709561 -0.000000011174 -1299.45826709586 -0.000000000254 -1299.45826709591 -0.000000000052 -1299.45826709593 -0.000000000015 -1299.45826710 18 1.294030013723e+03 -6.010929062802e+03 1.936468730624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.28D+02 1.81D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.73D+02 3.32D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.52D-01 6.92D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.41D-04 2.61D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.27D-07 2.60D-05. 17 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.34D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.51D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.459 -16.074 200.160 0.058 -0.060 83.898 556.184 -21.660 440.009 0.197 -0.148 125.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2638.500S 2018-04-16T14:57:22.000+02:00 -100.72022 -18.78679 -18.74332 -14.05120 -14.04970 -10.04457 -9.97419 -9.97312 -9.96036 -9.95665 -9.95426 -9.92451 -9.91484 -9.91459 -9.91406 -9.91075 -9.90951 -9.90203 -9.90103 -9.89391 -9.19917 -7.02446 -7.01163 -7.01096 -0.97474 -0.96276 -0.88507 -0.86651 -0.80687 -0.77331 -0.76582 -0.70990 -0.69275 -0.68108 -0.67578 -0.65903 -0.60508 -0.58398 -0.56362 -0.56223 -0.54638 -0.52661 -0.50961 -0.50021 -0.48502 -0.46803 -0.44228 -0.42948 -0.42021 -0.41363 -0.41083 -0.40097 -0.39966 -0.38862 -0.38071 -0.37095 -0.36563 -0.36079 -0.35126 -0.34970 -0.33923 -0.33812 -0.32664 -0.32153 -0.31487 -0.30240 -0.29593 -0.28963 -0.27879 -0.27864 -0.24439 -0.23010 -0.22861 -0.22273 -0.20496 -0.17576 -0.05384 -0.04729 -0.04017 -0.03427 -0.02158 0.01599 0.02292 0.05676 0.07902 0.08721 0.09392 0.09655 0.10816 0.10874 0.11160 0.12697 0.13281 0.14070 0.14275 0.15449 0.15674 0.16160 0.16581 0.16904 0.17818 0.18289 0.18628 0.19472 0.20105 0.20727 0.22206 0.22509 0.24312 0.24602 0.26228 0.26377 0.26530 0.26877 0.27335 0.27727 0.28617 0.29464 0.29863 0.30123 0.30423 0.30731 0.31666 0.33017 0.33194 0.33639 0.34379 0.34441 0.35384 0.35539 0.36779 0.37152 0.37516 0.38273 0.38733 0.38903 0.39260 0.39982 0.40026 0.40979 0.41742 0.41874 0.42286 0.43524 0.43931 0.44107 0.45296 0.45998 0.48296 0.48957 0.49673 0.49984 0.52525 0.53167 0.54226 0.55107 0.57988 0.59500 0.60410 0.60439 0.61122 0.61655 0.63211 0.63981 0.65561 0.67518 0.68487 0.69379 0.72282 0.72985 0.74089 0.77953 0.78995 0.80831 0.81323 0.81688 0.84698 0.86371 0.86899 0.90116 0.90593 0.92143 0.92757 0.93122 0.94668 0.96812 0.97076 0.99097 1.01190 1.02467 1.02853 1.04640 1.05062 1.06794 1.07721 1.07789 1.09101 1.11979 1.13490 1.16563 1.18166 1.19911 1.22555 1.24573 1.27361 1.28987 1.32792 1.36941 1.39578 1.45599 1.48631 1.51504 1.73185 1.80573 5.86123 5.89773 5.91723 8.83012 22.25251 22.30853 22.40364 22.49911 22.52952 22.54220 22.56781 22.57574 22.62588 22.62654 22.63617 22.66141 22.70971 22.76320 22.77654 31.46523 31.52080 41.55059 41.56925 217.73409 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 Cl O O N N C C 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 -0.085828 -0.264822 -0.287585 -0.498876 -0.496621 0.483762 0.341847 -0.465720 -0.311979 -0.330652 -0.372111 0.586316 0.269404 -0.353668 -0.311183 -0.243648 -0.223472 -0.222154 -0.246235 -0.684960 0.213434 0.306805 0.245009 0.249468 0.293735 0.293119 0.313995 0.205320 0.205667 0.253984 0.231431 0.234883 0.205997 0.232694 0.232645 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 Cl O O N N C C C C C C C C C C C C C C C -0.085828 -0.264822 -0.287585 -0.205141 -0.203501 0.483762 0.341847 -0.252286 -0.005174 -0.085643 -0.122643 0.586316 0.269404 -0.353668 0.002812 0.167338 0.030513 0.009277 -0.011352 -0.013625 0.00000 -3.94217933e-01 1.36386371e+00 1.49289191e-03 3.67459323e+02 -1.60736027e+01 2.00160463e+02 5.84743576e-02 -5.99554906e-02 8.38975593e+01 -7.5030 -3.4917 -0.0013 -0.0004 0.0013 2.4026 18.2791 20.3440 48.0597 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 18.0091 20.3269 48.0593 48.7132 74.3790 87.2996 114.6241 116.0301 150.3576 152.4987 171.9510 206.6955 248.7312 261.8799 262.4403 314.7725 355.3757 361.5501 376.5847 409.6028 413.6322 431.8281 433.2897 481.1832 526.7763 531.8982 549.2505 609.4403 628.3454 650.3548 665.4037 697.8980 716.7317 719.2091 743.8887 757.5691 770.4167 794.4694 806.1905 828.9296 850.7243 870.2171 880.2346 902.9411 914.0778 945.6444 982.9826 993.7081 993.8308 1000.0171 1011.8824 1038.2540 1040.1716 1116.0928 1124.4352 1126.8760 1135.6633 1170.6937 1177.8534 1188.3232 1216.7371 1243.4669 1259.2556 1269.6593 1305.0385 1314.0092 1356.9469 1368.8300 1375.3190 1399.7154 1422.4982 1428.6929 1459.7574 1461.2154 1476.6135 1487.1501 1500.8505 1510.0744 1522.9370 1576.5240 1593.5325 1614.3072 1631.0625 1652.3795 2947.1875 2996.4607 3004.3313 3093.8835 3105.4863 3108.2651 3141.4001 3158.2620 3161.1318 3165.3262 3176.1759 3193.2502 3199.1175 3477.8607 3526.6103 4.1090 4.7078 5.9837 5.4601 4.8373 5.3431 1.8348 5.3022 6.2789 5.0215 4.5915 5.1835 1.1635 4.1467 8.4846 4.6537 4.0432 9.5686 5.4215 5.7583 3.0722 5.3351 3.1968 1.7260 2.4232 6.6511 2.7110 6.2761 7.0906 1.2329 7.0117 9.2487 4.0587 3.6756 4.8140 1.2358 7.1110 1.3636 5.4595 1.1087 1.4872 1.3416 5.9012 3.2747 1.3862 1.3536 1.3065 4.7793 1.3100 4.0598 4.9207 2.7278 1.9974 2.0855 1.3656 1.5160 1.4354 1.0664 1.6139 1.9711 2.2539 1.6333 1.1450 2.2497 1.3871 2.0113 1.8976 3.7303 3.1059 1.2852 3.9324 2.7673 2.4627 1.0401 1.0983 1.1713 1.9339 2.1951 2.5190 4.9436 5.4844 6.9389 6.4503 3.5593 1.0551 1.0362 1.1074 1.0989 1.1013 1.0897 1.0866 1.0919 1.0906 1.0932 1.0984 1.0952 1.0949 1.0760 1.0760 0.0008 0.0011 0.0081 0.0076 0.0158 0.0240 0.0142 0.0421 0.0836 0.0688 0.0800 0.1305 0.0424 0.1676 0.3443 0.2717 0.3008 0.7369 0.4530 0.5692 0.3097 0.5862 0.3536 0.2355 0.3962 1.1087 0.4819 1.3734 1.6494 0.3072 1.8291 2.6541 1.2284 1.1202 1.5695 0.4179 2.4867 0.5071 2.0907 0.4489 0.6342 0.5986 2.6939 1.5731 0.6824 0.7132 0.7438 2.7805 0.7623 2.3921 2.9685 1.7325 1.2733 1.5306 1.0173 1.1342 1.0908 0.8611 1.3192 1.6399 1.9660 1.4879 1.0698 2.1367 1.3919 2.0461 2.0586 4.1180 3.4614 1.4836 4.6882 3.3280 3.0918 1.3085 1.4109 1.5262 2.5666 2.9492 3.4423 7.2393 8.2054 10.6541 10.1105 5.7259 5.3996 5.4816 5.8892 6.1975 6.2578 6.2028 6.3177 6.4167 6.4212 6.4535 6.5286 6.5799 6.6024 7.6681 7.8843 2.1110 1.2739 0.3084 0.1208 9.5318 0.3272 3.8986 1.7002 3.6088 0.0465 0.0430 7.4167 0.5960 3.0996 2.2912 0.8502 3.9440 10.0579 3.7041 0.9320 0.0021 2.7633 7.5642 12.7319 25.0726 24.7346 5.1702 4.1311 0.0422 104.8327 16.6212 29.5553 2.2420 0.0627 17.9370 112.1665 1.2419 52.4797 0.0285 0.2129 65.0437 6.6501 1.3661 57.1246 2.1350 6.0002 1.7421 13.1652 3.6854 23.9481 12.4795 107.8845 0.6250 4.0702 23.4135 0.9695 4.4642 3.0801 414.9654 100.8377 345.6234 10.9909 0.0481 26.6792 17.7227 79.2107 14.8570 82.6631 322.8716 68.0562 8.6960 89.5900 51.0053 11.8099 99.9261 126.0419 279.0530 1078.3693 21.4469 16.9691 69.8495 116.5506 2.5679 125.8757 46.7674 30.3713 40.9070 30.4422 34.6291 25.3757 4.1739 11.7586 5.2241 15.0053 10.1693 15.8614 7.0157 57.3255 15.8382 17 8 8 7 7 6 6 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 0.00 0.00 0.14 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 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