Gaussian 09 GINC-KIMIK2029 CBGUSER 000258220 EM64L-G09RevD.01 22-Feb-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 214.1552999999999 0 1 AuxInfo=1/0/N:9,17,15,16,13,14,11,12,8,10,6,4,7,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s3;s7;s6;s6;s8;s10s13;s11;s12;s15s16;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25718.inp" -scrdir="/scratch/" chk=000258220.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 000258220 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 16 16 14 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 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 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 0 0 2 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 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 1 1 2 3 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 30 5 4 5 9 7 8 6 11 12 10 13 18 19 20 21 14 22 15 23 16 24 14 25 26 17 27 17 28 29 1.3813 0.9896 1.2189 1.4372 1.4078 1.4842 1.4209 1.4046 1.5013 1.4002 1.4002 1.3985 1.3987 1.0954 1.1059 1.1042 1.1016 1.3983 1.0858 1.3979 1.09 1.398 1.09 1.3955 1.089 1.0892 1.399 1.089 1.399 1.089 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 7 2 2 3 5 5 11 1 1 4 4 4 13 3 3 3 19 19 20 7 7 14 6 6 15 6 6 16 8 8 14 10 10 13 11 11 17 12 12 17 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 5 9 9 7 8 8 3 6 6 11 12 12 4 10 10 13 18 18 19 20 21 20 21 21 14 22 22 15 23 23 16 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 111.2218 121.2174 117.0407 121.2797 121.9172 120.4087 117.6737 121.1587 122.6078 116.2115 119.754 119.5013 120.6777 117.1518 121.118 121.7255 120.7229 119.4196 119.8421 110.9686 110.2531 111.0002 107.4314 109.1959 107.8729 119.1481 120.5007 120.3482 119.489 120.1698 120.3397 119.487 120.1602 120.3503 120.6048 119.2834 120.1113 120.1163 119.652 120.2314 120.0951 119.8677 120.0368 120.0961 119.8612 120.0415 120.1533 119.9247 119.9214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 8 8 3 3 7 7 2 2 3 3 5 5 12 12 5 5 11 11 1 1 4 4 4 4 18 18 7 7 22 22 6 6 23 23 6 6 24 24 8 8 25 25 11 11 27 27 12 12 28 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 10 7 8 7 8 2 6 2 6 19 20 21 19 20 21 1 10 1 10 13 18 13 18 11 12 11 12 15 23 15 23 16 24 16 24 14 22 14 22 14 25 14 25 13 26 13 26 17 27 17 27 17 28 17 28 10 26 10 26 16 29 16 29 15 29 15 29 -177.433 3.3453 137.588 -42.1779 -34.7066 145.5275 9.0529 -172.6107 -178.9796 -0.6432 86.1297 -32.7753 -152.2505 -86.1598 154.9352 35.46 -0.1009 179.1158 179.671 -1.1123 -179.6795 1.7535 0.5449 -178.0221 -98.9264 78.1171 82.7636 -100.1929 177.3424 -2.2202 0.3343 -179.2282 -177.5013 1.9278 -0.4858 178.9434 -179.8362 -0.4606 0.9779 -179.6465 0.1374 -179.6144 178.6984 -1.0534 -0.26 179.5308 -179.6366 0.1542 0.0184 -179.7275 179.5802 -0.1657 0.2848 179.9052 -179.1432 0.4772 -0.2904 179.92 179.4593 -0.3303 -0.2162 -179.9355 179.5293 -0.19 0.0633 179.7826 -179.5564 0.1628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7437 LenP2D= 24823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.23D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00567 0.01169 0.01342 0.01771 0.01846 0.01929 0.01944 0.01978 0.02079 0.02089 0.02099 0.02103 0.02105 0.02107 0.02109 0.02111 0.02120 0.02126 0.02131 0.02145 0.02160 0.02397 0.02528 0.04958 0.07140 0.07480 0.15245 0.15781 0.15945 0.15985 0.15998 0.16000 0.16000 0.16003 0.16005 0.16020 0.16077 0.16129 0.16141 0.20685 0.21892 0.22001 0.22138 0.22451 0.23534 0.24432 0.24657 0.24955 0.25311 0.27399 0.30905 0.32238 0.33098 0.33262 0.33484 0.34236 0.34288 0.34804 0.34855 0.34900 0.34915 0.34927 0.34929 0.35063 0.35263 0.38808 0.41288 0.41502 0.41726 0.42498 0.43513 0.44626 0.45438 0.45700 0.45807 0.45883 0.45962 0.46496 0.48134 0.49641 0.51377 0.53564 0.84729 RFO step: Lambda=-7.78099264D-07. 1 2 3 0.00161780 0.00000144 0.00000000 0.00000099 0.00000073 0.00000073 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 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 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 2.66469 1.86937 2.40196 2.72641 2.65622 2.80466 2.68729 2.67198 2.85481 2.68154 2.68060 2.67245 2.66799 2.06451 2.08443 2.08954 2.07725 2.66711 2.07562 2.66892 2.07082 2.66609 2.06930 2.67043 2.06838 2.06959 2.67256 2.07048 2.67489 2.07038 2.07083 1.92442 2.08819 2.02427 2.16335 2.08961 2.12238 2.07119 2.13323 2.09287 2.05665 2.13293 2.06125 2.08274 2.05071 2.12778 2.10467 2.11124 2.06727 2.10451 1.93985 1.90045 1.91870 1.89724 1.91407 1.89273 2.09381 2.09099 2.09831 2.09876 2.08987 2.09416 2.10067 2.07175 2.11059 2.09195 2.09110 2.10013 2.09322 2.08772 2.10224 2.09697 2.09041 2.09579 2.09587 2.09235 2.09490 2.09086 2.09604 2.09622 -3.06297 0.07022 2.18125 -0.96026 -1.08540 2.05627 0.18117 -2.92870 -2.82484 0.34848 1.27013 -0.81934 -2.89056 -2.00253 2.19119 0.11997 -0.03341 3.11647 3.10810 -0.02519 -3.13151 0.02955 0.01016 -3.11197 -2.30681 0.71383 0.80382 -2.45873 3.03515 -0.07625 0.01595 -3.09545 -3.05725 0.06472 -0.03303 3.08894 -3.10990 0.01824 0.02302 -3.13202 0.00705 -3.13459 3.12877 -0.01287 -0.00544 3.13239 -3.13352 0.00431 0.01005 -3.12484 3.12138 -0.01351 0.02411 -3.12965 -3.09743 0.03201 -0.00949 3.13590 3.13215 -0.00565 -0.01917 3.13487 3.11570 -0.01345 0.00214 3.13128 -3.12728 0.00187 0.00002 0.00001 0.00023 0.00028 0.00004 0.00011 0.00010 0.00002 0.00000 0.00020 -0.00018 0.00000 0.00005 -0.00003 0.00000 -0.00008 0.00004 0.00006 -0.00005 -0.00001 -0.00002 0.00010 -0.00001 -0.00007 0.00000 0.00002 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00008 -0.00012 0.00004 0.00002 -0.00001 -0.00001 0.00009 -0.00019 0.00010 -0.00012 0.00011 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00004 -0.00005 0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00006 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00001 0.00004 0.00009 -0.00011 0.00017 0.00006 0.00003 -0.00004 0.00008 -0.00011 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00010 -0.00002 0.00005 0.00000 -0.00005 0.00005 -0.00007 -0.00002 -0.00044 0.00036 0.00006 -0.00005 -0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00009 0.00002 0.00002 0.00013 -0.00017 0.00010 -0.00007 0.00005 0.00002 -0.00001 -0.00010 0.00011 -0.00006 0.00013 -0.00008 0.00001 0.00007 -0.00008 0.00004 0.00004 -0.00009 -0.00005 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00030 -0.00006 0.00023 0.00029 -0.00043 -0.00037 -0.00114 0.00042 -0.00041 0.00115 -0.00039 -0.00051 -0.00065 -0.00108 -0.00120 -0.00134 0.00038 0.00015 0.00032 0.00010 -0.00012 0.00015 -0.00007 0.00020 0.00196 0.00171 0.00045 0.00019 -0.00040 -0.00034 -0.00016 -0.00010 0.00042 0.00029 0.00013 0.00001 -0.00032 -0.00014 -0.00009 0.00010 0.00002 0.00021 -0.00025 -0.00007 0.00005 0.00005 -0.00014 -0.00013 0.00006 0.00013 -0.00001 0.00006 0.00000 0.00000 0.00013 0.00013 -0.00001 -0.00002 -0.00020 -0.00020 0.00008 0.00004 0.00000 -0.00003 -0.00011 -0.00007 -0.00011 -0.00007 0.00006 0.00002 0.00029 0.00056 -0.00023 0.00025 0.00008 -0.00006 -0.00005 0.00041 -0.00043 -0.00005 0.00006 -0.00002 0.00001 -0.00023 0.00014 0.00009 -0.00013 -0.00007 -0.00004 0.00016 -0.00003 -0.00011 -0.00001 0.00005 0.00009 0.00000 -0.00013 -0.00001 0.00000 0.00005 0.00032 -0.00039 0.00010 -0.00006 -0.00005 0.00010 0.00031 -0.00050 0.00024 -0.00069 0.00054 0.00001 -0.00017 0.00006 0.00011 -0.00014 0.00007 0.00007 -0.00003 -0.00008 -0.00020 0.00012 -0.00030 0.00050 -0.00029 0.00031 -0.00001 0.00004 -0.00018 0.00014 -0.00008 0.00032 -0.00023 -0.00002 0.00030 -0.00028 0.00026 0.00007 -0.00033 -0.00012 0.00014 -0.00001 0.00011 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-0.00022 0.00004 0.00018 -0.00013 0.00005 0.00008 -0.00012 -0.00005 -0.00019 0.00025 -0.00046 0.00060 -0.00036 0.00036 0.00000 0.00003 -0.00028 0.00025 -0.00013 0.00045 -0.00031 -0.00002 0.00037 -0.00036 0.00030 0.00012 -0.00042 -0.00017 0.00017 0.00000 0.00014 -0.00008 -0.00006 0.00004 0.00004 -0.00008 -0.00070 -0.00097 -0.00126 -0.00220 -0.00169 -0.00263 -0.00043 -0.00046 0.00007 0.00005 0.00012 -0.00008 -0.00067 -0.00031 -0.00051 -0.00110 -0.00012 0.00015 0.00079 0.00106 0.00053 0.00057 -0.00040 -0.00035 0.00234 0.00087 0.00237 0.00091 -0.00102 -0.00095 0.00040 0.00048 0.00074 0.00115 -0.00076 -0.00036 -0.00053 -0.00038 -0.00081 -0.00066 -0.00052 -0.00005 -0.00057 -0.00009 -0.00012 0.00024 -0.00027 0.00009 0.00005 0.00012 -0.00004 0.00004 0.00068 0.00066 0.00026 0.00024 0.00078 0.00041 0.00031 -0.00006 -0.00013 0.00025 -0.00021 0.00017 -0.00023 -0.00061 -0.00021 -0.00058 2.66483 1.86941 2.40229 2.72705 2.65588 2.80508 2.68742 2.67195 2.85472 2.68203 2.68006 2.67241 2.66804 2.06450 2.08444 2.08928 2.07739 2.66722 2.07544 2.66885 2.07077 2.66629 2.06927 2.67030 2.06837 2.06965 2.67267 2.07048 2.67476 2.07037 2.07084 1.92444 2.08855 2.02378 2.16343 2.08961 2.12233 2.07125 2.13358 2.09230 2.05687 2.13180 2.06215 2.08281 2.05049 2.12782 2.10484 2.11111 2.06732 2.10459 1.93973 1.90040 1.91852 1.89749 1.91361 1.89333 2.09345 2.09135 2.09831 2.09879 2.08959 2.09441 2.10054 2.07220 2.11028 2.09194 2.09147 2.09978 2.09352 2.08784 2.10182 2.09680 2.09058 2.09579 2.09601 2.09227 2.09484 2.09090 2.09608 2.09614 -3.06366 0.06925 2.18000 -0.96245 -1.08709 2.05365 0.18073 -2.92915 -2.82477 0.34853 1.27025 -0.81942 -2.89122 -2.00283 2.19068 0.11887 -0.03353 3.11663 3.10890 -0.02413 -3.13098 0.03012 0.00977 -3.11232 -2.30447 0.71470 0.80619 -2.45782 3.03412 -0.07720 0.01635 -3.09497 -3.05650 0.06587 -0.03380 3.08858 -3.11043 0.01786 0.02221 -3.13269 0.00653 -3.13463 3.12820 -0.01296 -0.00556 3.13263 -3.13379 0.00440 0.01009 -3.12472 3.12134 -0.01348 0.02479 -3.12898 -3.09716 0.03225 -0.00871 3.13631 3.13245 -0.00571 -0.01930 3.13511 3.11549 -0.01328 0.00191 3.13067 -3.12749 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000053 0.006273 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.811284e-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 1 1 2 3 3 3 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 30 5 4 5 9 7 8 6 11 12 10 13 18 19 20 21 14 22 15 23 16 24 14 25 26 17 27 17 28 29 1.4101 0.9892 1.2711 1.4428 1.4056 1.4842 1.4221 1.4139 1.5107 1.419 1.4185 1.4142 1.4118 1.0925 1.103 1.1057 1.0992 1.4114 1.0984 1.4123 1.0958 1.4108 1.095 1.4131 1.0945 1.0952 1.4143 1.0957 1.4155 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 7 4 4 5 3 3 7 2 2 3 5 5 11 1 1 4 4 4 13 3 3 3 19 19 20 7 7 14 6 6 15 6 6 16 8 8 14 10 10 13 11 11 17 12 12 17 15 15 16 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 5 9 9 7 8 8 3 6 6 11 12 12 4 10 10 13 18 18 19 20 21 20 21 21 14 22 22 15 23 23 16 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 110.261 119.6443 115.9822 123.951 119.726 121.6032 118.6707 122.2251 119.9127 117.8374 122.2078 118.101 119.3322 117.497 121.9126 120.5886 120.965 118.446 120.5795 111.1453 108.8879 109.9334 108.7038 109.6684 108.4453 119.9667 119.8046 120.2242 120.25 119.7407 119.9866 120.3598 118.7027 120.9278 119.8601 119.8112 120.3287 119.9326 119.6178 120.4493 120.1475 119.7716 120.0798 120.0846 119.8831 120.0287 119.7974 120.0943 120.1045 -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 = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 30 30 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 8 8 3 3 7 7 2 2 3 3 5 5 12 12 5 5 11 11 1 1 4 4 4 4 18 18 7 7 22 22 6 6 23 23 6 6 24 24 8 8 25 25 11 11 27 27 12 12 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 10 7 8 7 8 2 6 2 6 19 20 21 19 20 21 1 10 1 10 13 18 13 18 11 12 11 12 15 23 15 23 16 24 16 24 14 22 14 22 14 25 14 25 13 26 13 26 17 27 17 27 17 28 17 28 10 26 10 26 16 29 16 29 15 29 15 -175.495 4.0231 124.9767 -55.0188 -62.1887 117.8158 10.3801 -167.802 -161.8513 19.9665 72.773 -46.9446 -165.6167 -114.7363 125.5461 6.874 -1.9144 178.5608 178.0813 -1.4435 -179.4221 1.6929 0.5823 -178.3026 -132.1704 40.8992 46.0555 -140.8749 173.9011 -4.3691 0.914 -177.3562 -175.1674 3.7084 -1.8927 176.9832 -178.1842 1.045 1.3192 -179.4516 0.404 -179.5986 179.2652 -0.7374 -0.3115 179.4727 -179.5375 0.2468 0.5757 -179.0402 178.8417 -0.7742 1.3811 -179.3156 -177.4694 1.8339 -0.5438 179.6738 179.4588 -0.3236 -1.0984 179.6148 178.5163 -0.7705 0.1225 179.4092 -179.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:9,17,15,16,13,14,11,12,8,10,6,4,7,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s3;s7;s6;s6;s8;s10s13;s11;s12;s15s16;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714696 0.000000 2.811130 2.289882 0.000000 2.391323 2.795310 1.437172 0.000000 4.035985 1.218923 1.407832 2.478861 0.000000 4.878827 2.389949 2.470397 3.812722 1.501275 0.000000 1.381297 4.071692 2.498768 1.420935 3.682893 4.866584 0.000000 3.664028 2.779258 2.466123 1.404567 3.006150 4.477554 2.417789 0.000000 2.628105 3.637866 1.484204 2.491545 2.520846 2.842666 2.962853 3.718040 0.000000 2.420795 5.016970 3.782676 2.462636 4.867312 6.161978 1.398454 2.809268 4.325820 0.000000 5.032116 3.325516 3.259940 4.540612 2.510139 1.400195 5.315622 5.405692 3.328515 6.640523 0.000000 5.966228 3.183255 3.396450 4.729351 2.506906 1.400172 5.893147 5.205821 3.603869 7.163213 2.433427 0.000000 4.160586 4.023809 3.750465 2.436530 4.365718 5.850790 2.779684 1.398740 4.868499 2.420935 6.704136 6.602547 0.000000 3.685220 4.988995 4.263941 2.826814 5.135483 6.570895 2.411577 2.427262 5.114791 1.398275 7.237929 7.460553 1.395545 0.000000 6.217285 4.566509 4.536831 5.878866 3.791578 2.416998 6.627101 6.745753 4.352978 7.977712 1.397944 2.802760 8.069325 8.613069 0.000000 6.991056 4.465139 4.634763 6.024706 3.789512 2.416985 7.096235 6.587050 4.564554 8.415513 2.802734 1.397982 7.985257 8.799885 2.425014 0.000000 7.099044 5.028705 5.098375 6.510042 4.289217 2.788730 7.412101 7.250779 4.879056 8.773399 2.423397 2.423421 8.631587 9.310312 1.399015 1.398990 0.000000 4.550632 2.274821 2.685468 2.164271 2.761785 4.171013 3.415695 1.095364 4.039632 3.904394 5.266860 4.694979 2.163586 3.416523 6.540564 6.091281 6.888600 0.000000 2.309745 4.128825 2.144895 2.990686 3.027295 3.179323 3.084649 4.348320 1.105882 4.450865 3.187469 4.154877 5.397989 5.442768 4.163125 4.938991 4.941922 4.789575 0.000000 2.473141 4.394934 2.134637 2.613663 3.394896 3.872635 2.794156 3.780623 1.104174 4.003528 4.428609 4.472893 4.741322 4.833723 5.403846 5.438139 5.844371 4.248547 1.781506 0.000000 3.710756 3.889109 2.142030 3.382195 2.702120 2.500299 4.034667 4.436482 1.101610 5.381980 3.068847 2.902413 5.685145 6.079826 3.833144 3.699587 4.100086 4.527530 1.799344 1.783079 0.000000 2.674842 6.010354 4.659036 3.445252 5.793632 7.007280 2.162394 3.895047 4.982062 1.085784 7.351235 8.054742 3.406536 2.160620 8.651201 9.253468 9.518178 4.990140 4.936655 4.574436 6.063990 0.000000 4.519451 3.435199 3.262048 4.329430 2.717471 2.163962 4.888736 5.283171 3.398335 6.158947 1.090013 3.419918 6.466617 6.844724 2.163741 3.892715 3.413236 5.318528 2.982944 4.473371 3.467907 6.782124 0.000000 6.219384 3.185349 3.501906 4.675324 2.711936 2.163854 5.950136 4.914355 3.867545 7.124139 3.419847 1.090031 6.278614 7.257200 3.892712 2.163903 3.413311 4.263096 4.639537 4.554176 3.207074 8.077930 4.317965 0.000000 5.249449 4.492517 4.616962 3.416265 5.036759 6.519714 3.868638 2.152329 5.809545 3.408383 7.457018 7.156410 1.089004 2.158318 8.804941 8.552826 9.288908 2.476531 6.404489 5.697111 6.542524 4.307574 7.277061 6.719906 0.000000 4.571387 5.976455 5.353071 3.915958 6.198695 7.646566 3.399250 3.413978 6.174441 2.155994 8.300383 8.528664 2.159717 1.089152 9.680956 9.876301 10.392890 4.313947 6.471073 5.832015 7.146358 2.485729 7.871040 8.293406 2.490264 0.000000 6.644216 5.408668 5.326089 6.601139 4.665669 3.404914 7.195949 7.544670 5.054644 8.528478 2.157857 3.891716 8.817482 9.255909 1.088975 3.411538 2.160624 7.422158 4.652625 6.088787 4.626983 9.111929 2.490850 4.981641 9.592439 10.303771 0.000000 7.893616 5.256145 5.473800 6.830762 4.662673 3.404904 7.951292 7.291094 5.375946 9.246051 3.891741 2.157858 8.680312 9.563061 3.411616 1.089019 2.160688 6.708233 5.847844 6.142561 4.429279 10.108985 4.981710 2.490999 9.177997 10.628095 4.310468 0.000000 8.063196 6.095560 6.163586 7.581800 5.378398 3.878011 8.448494 8.336872 5.846140 9.820206 3.409595 3.409595 9.719060 10.387617 2.159683 2.159625 1.089282 7.963417 5.851876 6.772931 5.016505 10.537283 4.312314 4.312379 10.373378 11.471309 2.487511 2.487531 0.000000 0.989552 5.624078 3.795927 3.237589 5.000222 5.829909 1.968946 4.383815 3.549165 2.478262 5.881307 6.937346 4.628110 3.866736 7.025791 7.926583 7.965011 5.351998 3.115506 3.271321 4.603836 2.303569 5.279932 7.206125 5.702008 4.579143 7.359020 8.837016 8.898234 0.000000 1.2716685 0.2511527 0.2261001 -9.94402 -9.91704 -9.91643 -9.90922 -9.90898 -9.90840 -9.90831 -9.90767 -9.90728 -9.90357 -9.89802 -9.89476 -0.98938 -0.97152 -0.85946 -0.79058 -0.77580 -0.70287 -0.68492 -0.67982 -0.67430 -0.63345 -0.58864 -0.57471 -0.55495 -0.54730 -0.51059 -0.49453 -0.48033 -0.44426 -0.43310 -0.42863 -0.41543 -0.41289 -0.39634 -0.38820 -0.38673 -0.38127 -0.37019 -0.35980 -0.34921 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7.958040 6.110999 6.285601 7.677011 5.439375 3.933336 8.440297 8.497570 6.172877 9.821891 3.442598 3.441669 9.866323 10.464636 2.180642 2.181864 1.095839 8.174439 6.434623 7.047108 5.271997 10.493620 4.347083 4.354653 10.563902 11.545900 2.512916 2.513417 0.000000 0.989228 5.418683 3.771106 3.254341 4.818833 5.632660 1.983188 4.418216 3.907104 2.516129 5.360487 7.029279 4.685565 3.916959 6.579368 7.996831 7.805844 5.369951 3.196493 4.274410 4.854502 2.338639 4.402424 7.471106 5.765399 4.631081 6.720774 9.049041 8.747624 0.000000 1.2374622 0.2513409 0.2217983 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7431 LenP2D= 24720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.184750277104 -745.120374536523 0.064375740581 -745.372814386327 -0.252439849803 -745.427991920340 -0.055177534014 -745.498307455100 -0.070315534760 -745.501900266139 -0.003592811039 -745.502312268189 -0.000412002049 -745.502409657967 -0.000097389778 -745.502417085043 -0.000007427076 -745.502421311501 -0.000004226458 -745.502421310912 0.000000000588 -745.502421571987 -0.000000261075 -745.502421626910 -0.000000054923 -745.502421636209 -0.000000009298 -745.502421636685 -0.000000000477 -745.502421636717 -0.000000000031 -745.502421636741 -0.000000000024 -745.502421637 17 7.425258123625e+02 -3.989643676156e+03 1.375812248687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13541457e-01 1.60983028e+00 4.26950326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 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 -0.003422176 0.023288858 -0.008817496 0.010713543 -0.064283179 -0.029688828 0.002427558 0.016243542 0.000782067 -0.005662858 -0.002705150 0.001538331 -0.004066735 0.050245040 0.026355024 0.011776489 -0.000718943 0.000348967 -0.004127283 -0.005905502 0.003554557 -0.005111493 -0.010572555 0.003247859 -0.005770685 0.005902123 0.002309792 0.001064926 -0.003338015 0.001025343 0.002458551 0.003357033 -0.005331667 0.000761747 -0.005408890 0.005115009 0.001732652 -0.010813573 0.001573125 0.012672715 -0.000193319 -0.002047439 -0.003596483 0.005725445 -0.008012844 -0.005699847 -0.004109031 0.007748744 -0.011098925 0.003125697 0.000483009 0.002113018 0.003471896 0.000168008 -0.001245505 -0.001028709 0.003732219 -0.000721558 -0.002724717 -0.001686155 -0.000242757 -0.003018715 -0.000893484 0.004144503 0.006748239 -0.001869922 0.002500232 0.001483902 -0.002596361 0.001777614 -0.002208204 0.002392055 0.001608239 -0.003547246 0.000678829 0.004184758 -0.000707649 -0.000467410 -0.001884315 0.002658729 -0.003226014 -0.002741521 -0.001481019 0.003320781 -0.004307813 0.001192950 0.000193104 -0.000236591 -0.000679040 0.000070798 0.064283179 0.010920909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.515500474781 -745.515563160370 -0.000062685589 -745.515554910850 0.000008249519 -745.515563975369 -0.000009064519 -745.515687341485 -0.000123366116 -745.515687378698 -0.000000037213 -745.515687558324 -0.000000179626 -745.515687663324 -0.000000105000 -745.515687707711 -0.000000044388 -745.515687708114 -0.000000000403 -745.515687708200 -0.000000000085 -745.515687708200 -0.000000000001 -745.515687708 12 7.417867873093e+02 -3.969001112055e+03 1.365981550581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.803255 -18.725729 -14.035168 -9.995606 -9.975383 -9.946248 -9.923144 -9.919519 -9.915056 -9.913035 -9.912249 -9.912006 -9.911199 -9.909909 -9.908836 -9.907629 -9.903928 -0.980484 -0.939817 -0.855540 -0.781550 -0.773392 -0.697666 -0.679330 -0.678200 -0.674930 -0.637314 -0.586592 -0.573486 -0.551384 -0.542888 -0.508462 -0.493496 -0.473841 -0.445282 -0.432796 -0.430074 -0.415271 -0.405415 -0.391604 -0.390096 -0.384671 -0.375108 -0.369693 -0.361214 -0.347952 -0.342395 -0.335594 -0.320542 -0.317046 -0.311495 -0.305230 -0.300745 -0.295018 -0.238002 -0.231892 -0.230044 -0.211376 -0.196134 -0.190048 -0.064591 -0.042523 -0.040388 -0.030168 0.003487 0.022563 0.075128 0.083236 0.094195 0.099713 0.107220 0.116310 0.128261 0.131127 0.136967 0.139697 0.143085 0.156211 0.159304 0.163988 0.168350 0.178526 0.182428 0.201229 0.209706 0.217000 0.230203 0.236872 0.248484 0.249768 0.262454 0.266162 0.273119 0.280301 0.285474 0.286483 0.298364 0.306025 0.309369 0.333009 0.338390 0.341137 0.353468 0.356124 0.359983 0.366529 0.373199 0.378888 0.382589 0.386749 0.395306 0.399299 0.403688 0.410358 0.415436 0.423027 0.428064 0.430081 0.436983 0.453641 0.454527 0.474391 0.478779 0.490733 0.491970 0.504555 0.528204 0.540008 0.546952 0.557316 0.594474 0.600776 0.613531 0.618651 0.623764 0.640306 0.646617 0.666660 0.683148 0.683913 0.698489 0.723743 0.727926 0.745600 0.770348 0.781631 0.842818 0.854197 0.865993 0.903326 0.906942 0.917606 0.920908 0.940180 0.951009 0.957739 0.975804 0.996457 1.022848 1.027941 1.051995 1.069888 1.106726 1.119391 1.126041 1.146743 1.151571 1.177632 1.189205 1.215244 1.243384 1.257760 1.291875 1.333835 1.454337 1.482924 1.522773 1.713387 1.731503 22.266519 22.337275 22.506754 22.528670 22.552383 22.568607 22.577897 22.591071 22.648716 22.656510 22.658999 22.680118 22.768436 22.775268 31.543564 41.514726 41.576571 29.116919 29.117265 22.046226 15.956757 15.956070 15.955665 15.957190 15.953845 15.954657 15.956210 15.956223 15.954521 15.955926 15.955789 15.954752 15.954561 15.955824 2.565944 2.422550 2.106857 1.515926 1.565365 1.620036 1.643938 1.658142 1.738579 1.610559 1.605952 1.579517 1.492945 1.598008 1.424265 1.598510 1.164101 1.445795 1.428640 1.361571 1.383718 1.386190 1.311841 1.250791 1.256918 1.199997 1.331287 1.388749 1.553709 2.023345 1.240179 1.400115 1.345374 1.681742 1.771948 1.472357 1.468926 1.344284 1.321157 1.171600 1.719393 1.876319 2.187856 1.661194 1.431512 1.419722 1.626250 1.977684 1.514436 1.676826 1.499922 1.661951 1.367528 1.738059 1.122863 1.172106 1.196649 1.198261 1.244351 1.220812 1.298699 1.727794 1.610018 1.510328 1.155762 2.168134 1.344044 1.036537 1.346125 1.272508 1.072856 1.375905 1.253790 1.675149 1.379191 1.439301 1.393761 1.505068 1.631509 1.598723 1.462227 1.820128 1.525594 1.471781 1.860391 1.733463 1.685479 1.726530 1.737591 1.636052 1.818894 1.971614 1.786872 1.887413 1.795320 1.648555 1.885637 1.972753 1.759361 1.810397 2.181502 2.143372 2.028243 2.131350 2.322446 1.861603 1.791363 1.932551 1.869832 2.258013 1.803434 2.712557 1.931097 2.149588 2.284990 2.532269 2.778804 3.317759 2.049290 1.992270 2.039727 2.321741 2.610074 2.432055 2.704896 2.698996 2.471289 2.315584 2.451730 2.629619 2.827085 2.905418 2.967806 2.878781 2.943743 2.959286 2.880828 2.800199 2.865247 2.948266 2.969672 2.978969 2.850416 2.928529 2.822049 2.635901 2.738168 2.698118 2.805757 2.698726 2.618504 2.649799 2.822435 2.724244 2.699884 2.677461 2.778671 2.954479 2.978923 4.049228 5.181429 5.098940 57.408536 57.407729 57.409625 57.404815 57.405837 57.397543 57.405483 57.400493 57.393541 57.395178 57.391687 57.397482 57.381905 57.381986 80.070954 105.845188 105.844277 7.417867873093D+02 PT2575.800S 2018-02-22T09:00:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N 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 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0.03904 0.01565 -0.02780 -0.01034 0.00925 -0.02073 -0.00374 -0.00319 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85945 0.94689 0.90057 1.17552 1.09152 1.18835 0.41319 0.33225 0.40621 1.13252 0.85917 0.97287 0.86884 1.29927 1.03405 1.04060 0.42313 0.24068 0.37647 1.15917 0.83107 0.81242 0.74944 0.94580 1.00529 1.13016 0.10231 0.13584 0.38106 1.17431 0.81406 0.75524 0.33924 0.80763 0.91610 0.86654 -0.12536 -0.01713 0.11479 1.17453 0.81395 0.78794 0.28365 0.89479 0.84091 0.74996 0.11106 0.06929 0.18119 1.17436 0.81391 0.75373 0.45391 0.89577 0.89318 0.81271 -0.06303 -0.09777 0.12311 1.17445 0.81389 0.77295 0.34158 0.91993 0.78771 0.82226 -0.00351 0.06662 0.13584 1.17441 0.81401 0.75818 0.53173 0.92218 0.87920 0.80448 0.03427 0.14057 0.22912 1.17425 0.81435 0.73321 0.72321 0.96238 0.82096 0.90454 0.20889 0.12191 0.18646 1.17432 0.81414 0.74441 0.53700 0.89115 0.89599 0.84923 0.05755 0.16912 0.24601 1.17439 0.81402 0.75362 0.54984 0.93351 0.88068 0.79556 0.07315 0.14550 0.20446 1.17441 0.81400 0.75502 0.56156 0.91701 0.90193 0.78443 0.03976 0.19297 0.23006 1.17438 0.81417 0.75152 0.53287 0.90440 0.89099 0.82047 0.02264 0.15992 0.18053 1.17442 0.81415 0.75634 0.52717 0.93284 0.86326 0.80532 0.13604 0.04528 0.15719 1.17441 0.81415 0.75494 0.52139 0.91402 0.89344 0.79815 -0.01621 0.16753 0.21801 1.17441 0.81415 0.75551 0.52549 0.92639 0.88724 0.79154 0.06421 0.08577 0.20088 1.17443 0.81416 0.75733 0.53009 0.93855 0.87515 0.78384 0.13660 0.03957 0.17865 0.51202 0.21932 0.50881 0.22857 0.51177 0.25160 0.51131 0.23515 0.51296 0.27106 0.51520 0.22842 0.51258 0.22586 0.51524 0.25487 0.51560 0.25603 0.51591 0.25498 0.51566 0.25473 0.51573 0.25410 0.48325 0.15777 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 O O N 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 -0.446243 -0.247605 -0.252556 0.354573 0.092719 0.240118 0.168283 -0.288160 -0.650153 -0.378925 -0.324723 -0.371150 -0.251888 -0.212007 -0.239832 -0.225602 -0.228368 0.268665 0.262621 0.236628 0.253540 0.215977 0.256377 0.261562 0.229894 0.228372 0.229118 0.229611 0.230170 0.358985 0.00000 4.30379635e-01 1.55774815e+00 2.24516258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0939 3.9594 0.5707 4.1472 -76.1630 -95.5278 -97.2199 2.5642 -5.4934 -10.1091 13.4739 -5.8909 -7.5830 2.5642 -5.4934 -10.1091 4.3493 17.4054 -14.0362 13.6214 3.8766 -25.2969 12.9988 8.0717 -5.1849 -8.6845 -4570.4353 -863.4421 -369.8721 33.0405 -69.8134 56.9577 35.5288 17.9594 85.2933 -918.2222 -972.5100 -171.9045 -100.3687 -9.4853 39.3516 0 -745.5156877 8.102E-9 1.027E-4 10.0175003,-4.3797094,-5.6377909,1.906406,-4.0842091,-7.5158874 C01 [X(C14H13N1O2)] 0.4303796 1.5577482 0.2245163 @ 0.000000045 0.000009047 -0.000010232 -0.000053231 -0.000246544 -0.000063044 -0.000296892 -0.000111872 0.000030600 0.000195932 -0.000052715 -0.000052126 0.000059390 0.000397773 -0.000048317 -0.000117309 -0.000407638 0.000295543 0.000083263 -0.000000406 0.000017580 -0.000060443 0.000005679 0.000051973 0.000145689 0.000090940 0.000184848 0.000014260 0.000150748 -0.000099268 -0.000039369 0.000176646 -0.000134830 0.000230972 0.000076192 -0.000114881 0.000069269 0.000004161 0.000008499 -0.000088226 -0.000066781 0.000036694 0.000054455 0.000057560 -0.000032825 -0.000090268 0.000060080 -0.000033645 -0.000019212 -0.000061563 0.000053309 0.000019345 0.000007931 -0.000017116 -0.000030707 0.000013476 0.000009589 -0.000021080 -0.000018502 -0.000084113 -0.000050857 0.000003650 -0.000030643 -0.000007732 -0.000051108 0.000026977 -0.000003609 -0.000032375 0.000000694 -0.000038308 -0.000003520 -0.000003640 0.000043212 0.000015150 -0.000014399 0.000021200 -0.000033863 0.000017406 -0.000012824 0.000002047 0.000000547 -0.000001641 0.000006682 0.000008673 -0.000005681 -0.000011614 -0.000014344 0.000000356 0.000020740 0.000010491 214.1552999999999 AuxInfo=1/0/N:9,17,15,16,13,14,11,12,8,10,6,4,7,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s3;s7;s6;s6;s8;s10s13;s11;s12;s15s16;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000258220 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:9,17,15,16,13,14,11,12,8,10,6,4,7,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s3;s7;s6;s6;s8;s10s13;s11;s12;s15s16;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26418.inp" -scrdir="/scratch/" chk=000258220-Freq.chk nprocshared=4 mem=7GB #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 000258220 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 16 16 14 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 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 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 0 0 2 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 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| 0.000426 0.000103 0.019776 0.008420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.356881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.7170577584 196 460 196 60 60 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 30 30 30 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 0 214.1552999999999 AuxInfo=1/0/N:9,17,15,16,13,14,11,12,8,10,6,4,7,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s3;s7;s6;s6;s8;s10s13;s11;s12;s15s16;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.547077 0.000000 2.788805 2.344516 0.000000 2.421204 2.810570 1.442754 0.000000 3.871064 1.271060 1.405613 2.462397 0.000000 4.705238 2.411002 2.498224 3.822318 1.510701 0.000000 1.410091 3.976113 2.477586 1.422053 3.581951 4.780377 0.000000 3.711586 2.931980 2.493758 1.413948 3.089355 4.570753 2.439439 0.000000 2.977758 3.697183 1.484163 2.482022 2.551207 2.975215 3.097884 3.572213 0.000000 2.469135 4.942106 3.776822 2.463521 4.797222 6.101443 1.414198 2.820339 4.411611 0.000000 4.533540 3.584211 3.075946 4.406579 2.565338 1.419012 5.020472 5.446582 3.116879 6.409349 0.000000 6.092628 2.933741 3.682702 4.935303 2.512601 1.418512 6.042928 5.405583 4.138974 7.303059 2.449058 0.000000 4.232162 4.137942 3.786795 2.459017 4.435590 5.933529 2.822898 1.411841 4.761209 2.445266 6.744804 6.778697 0.000000 3.749552 5.006940 4.285527 2.842956 5.140919 6.587657 2.446609 2.444773 5.099683 1.411377 7.156504 7.618496 1.413133 0.000000 5.814939 4.755197 4.458317 5.813835 3.852524 2.455098 6.406732 6.823079 4.325122 7.798455 1.412329 2.825514 8.140264 8.568237 0.000000 7.096367 4.290277 4.892980 6.221779 3.817653 2.454717 7.234285 6.788276 5.102573 8.547108 2.827081 1.410834 8.166983 8.956744 2.448130 0.000000 6.981769 5.044599 5.208873 6.593818 4.343954 2.837498 7.392476 7.402908 5.181644 8.766684 2.449713 2.448714 8.770599 9.379764 1.414257 1.415493 0.000000 4.577834 2.575335 2.703916 2.159722 2.914805 4.323404 3.423757 1.092494 3.793356 3.912685 5.416788 4.898343 2.180872 3.439050 6.714580 6.301218 7.092548 0.000000 2.381395 4.392028 2.144882 2.875920 3.245768 3.552186 2.975636 4.167592 1.103032 4.288661 3.273805 4.845700 5.192516 5.239735 4.420795 5.676610 5.502624 4.602563 0.000000 3.424057 4.269892 2.118467 2.654321 3.282399 3.872368 3.276609 3.465756 1.105738 4.380617 4.168437 4.875856 4.532034 4.909786 5.321860 5.881928 6.074568 3.674539 1.794873 0.000000 3.932718 3.878040 2.126842 3.398723 2.650527 2.521205 4.143208 4.366610 1.099232 5.481780 2.601236 3.500916 5.655763 6.121174 3.599221 4.283795 4.326302 4.361011 1.800328 1.788886 0.000000 2.716586 5.904119 4.655277 3.455862 5.702912 6.916348 2.179567 3.918696 5.132556 1.098372 7.053926 8.183405 3.442475 2.181540 8.401516 9.369223 9.468596 5.011002 4.801729 5.125382 6.211970 0.000000 3.648240 3.864807 2.861146 4.032650 2.788305 2.181107 4.358760 5.255724 2.791992 5.743082 1.095829 3.442067 6.448135 6.653306 2.177742 3.922647 3.442101 5.445460 2.604043 3.892945 2.587790 6.269467 0.000000 6.518315 2.701684 3.915407 4.984139 2.682938 2.168700 6.232343 5.161269 4.565322 7.378889 3.434123 1.095028 6.491968 7.489289 3.919827 2.185765 3.446846 4.472450 5.412559 5.136869 4.045820 8.338509 4.336622 0.000000 5.326404 4.671894 4.665792 3.446134 5.151721 6.647456 3.917375 2.174352 5.657855 3.439312 7.586372 7.333072 1.094541 2.181064 8.956219 8.741441 9.471373 2.511818 6.185961 5.351523 6.480189 4.350256 7.385607 6.898470 0.000000 4.636798 6.001879 5.380641 3.938124 6.212864 7.668709 3.436654 3.440522 6.160485 2.172379 8.232301 8.680699 2.182882 1.095182 9.642579 10.027477 10.461452 4.350398 6.255477 5.914266 7.194116 2.505538 7.703839 8.513321 2.520849 0.000000 6.066495 5.681455 5.160609 6.461345 4.735497 3.445829 6.860880 7.586771 4.866515 8.244230 2.175283 3.920981 8.854620 9.144586 1.095652 3.442095 2.180331 7.586793 4.730009 5.872634 4.196232 8.730739 2.504096 5.015007 9.732803 10.200306 0.000000 8.136355 4.983892 5.817848 7.104619 4.686205 3.445893 8.193629 7.531681 6.055538 9.472330 3.922671 2.175092 8.899227 9.784760 3.441582 1.095598 2.180851 6.928680 6.698292 6.751624 5.210850 10.334326 5.018189 2.519698 9.380628 10.840930 4.348581 0.000000 7.958040 6.110999 6.285601 7.677011 5.439375 3.933336 8.440297 8.497570 6.172877 9.821892 3.442598 3.441669 9.866323 10.464636 2.180642 2.181864 1.095839 8.174440 6.434623 7.047109 5.271997 10.493620 4.347083 4.354653 10.563902 11.545901 2.512916 2.513417 0.000000 0.989229 5.418683 3.771106 3.254341 4.818833 5.632660 1.983187 4.418215 3.907104 2.516128 5.360487 7.029279 4.685565 3.916959 6.579368 7.996831 7.805844 5.369951 3.196493 4.274409 4.854502 2.338638 4.402425 7.471106 5.765399 4.631081 6.720775 9.049042 8.747624 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:9,17,15,16,13,14,11,12,8,10,6,4,7,5,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OO1NC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s2s3;s5;s1s4;s4;s3;s7;s6;s6;s8;s10s13;s11;s12;s15s16;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2374622 0.2513409 0.2217983 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= 8256 NPrTT= 42591 LenC2= 7431 LenP2D= 24720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.211874104675 -745.082318972677 0.129555131997 -745.374172394681 -0.291853422003 -745.438637493378 -0.064465098697 -745.508904995582 -0.070267502204 -745.514872534063 -0.005967538482 -745.515454028994 -0.000581494931 -745.515581032997 -0.000127004003 -745.515591469868 -0.000010436871 -745.515669563382 -0.000078093515 -745.515669320188 0.000000243194 -745.515669803842 -0.000000483654 -745.515669826898 -0.000000023056 -745.515669881342 -0.000000054444 -745.515669883415 -0.000000002073 -745.515669883482 -0.000000000066 -745.515669883484 -0.000000000003 -745.515669883 17 7.417869831100e+02 -3.969001489738e+03 1.365981778986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.35D+02 8.77D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.13D+02 2.00D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 4.56D-01 7.58D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.14D-04 1.10D-03. 69 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 2.39D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 2.18D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 8.47D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.011 -5.380 165.618 -6.069 -7.926 83.150 397.892 -14.263 375.933 -17.668 -14.881 139.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1799.900S 2018-02-22T09:08:05.000+01:00 -18.80326 -18.72573 -14.03517 -9.99561 -9.97537 -9.94624 -9.92314 -9.91952 -9.91505 -9.91303 -9.91224 -9.91200 -9.91119 -9.90991 -9.90884 -9.90762 -9.90392 -0.98048 -0.93982 -0.85554 -0.78155 -0.77339 -0.69766 -0.67933 -0.67820 -0.67493 -0.63731 -0.58659 -0.57348 -0.55138 -0.54289 -0.50846 -0.49349 -0.47384 -0.44528 -0.43279 -0.43007 -0.41527 -0.40541 -0.39160 -0.39009 -0.38467 -0.37510 -0.36969 -0.36121 -0.34795 -0.34240 -0.33559 -0.32054 -0.31704 -0.31149 -0.30523 -0.30074 -0.29501 -0.23800 -0.23189 -0.23004 -0.21138 -0.19613 -0.19005 -0.06459 -0.04252 -0.04038 -0.03016 0.00348 0.02256 0.07514 0.08324 0.09419 0.09972 0.10722 0.11629 0.12827 0.13114 0.13697 0.13970 0.14309 0.15621 0.15931 0.16399 0.16835 0.17849 0.18243 0.20124 0.20972 0.21700 0.23023 0.23688 0.24849 0.24977 0.26247 0.26617 0.27315 0.28034 0.28553 0.28652 0.29838 0.30603 0.30939 0.33302 0.33840 0.34114 0.35347 0.35613 0.35999 0.36653 0.37323 0.37889 0.38260 0.38675 0.39531 0.39932 0.40382 0.41036 0.41546 0.42304 0.42808 0.43009 0.43698 0.45366 0.45454 0.47440 0.47877 0.49075 0.49196 0.50454 0.52821 0.53999 0.54694 0.55731 0.59446 0.60076 0.61352 0.61865 0.62376 0.64030 0.64657 0.66664 0.68315 0.68391 0.69847 0.72375 0.72793 0.74558 0.77036 0.78160 0.84278 0.85420 0.86602 0.90333 0.90695 0.91761 0.92091 0.94017 0.95101 0.95773 0.97580 0.99647 1.02286 1.02794 1.05200 1.06994 1.10675 1.11941 1.12608 1.14677 1.15160 1.17763 1.18920 1.21523 1.24339 1.25776 1.29187 1.33384 1.45434 1.48292 1.52277 1.71338 1.73150 22.26652 22.33728 22.50675 22.52868 22.55239 22.56861 22.57790 22.59107 22.64872 22.65652 22.65900 22.68012 22.76844 22.77527 31.54356 41.51473 41.57657 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 O O N 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 -0.446277 -0.247568 -0.252484 0.354713 0.092643 0.240039 0.168347 -0.288260 -0.650169 -0.378985 -0.324642 -0.371134 -0.251863 -0.212026 -0.239819 -0.225613 -0.228401 0.268699 0.262620 0.236620 0.253533 0.215982 0.256348 0.261557 0.229878 0.228361 0.229116 0.229624 0.230181 0.358979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.087298 -0.247568 -0.252484 0.354713 0.092643 0.240039 0.168347 -0.019561 0.102604 -0.163003 -0.068294 -0.109576 -0.021985 0.016336 -0.010703 0.004010 0.001780 0.00000 4.16667154e-01 1.39743868e+00 7.32230838e-01 2.40011341e+02 -5.38008790e+00 1.65617894e+02 -6.06863202e+00 -7.92644517e+00 8.31497039e+01 -13.8952 -4.2167 -0.0010 -0.0008 -0.0007 4.0881 33.7579 39.9936 59.0288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7457 39.9757 59.0265 77.0222 122.1197 145.9721 184.9848 193.1497 224.2361 253.2963 291.1713 336.4948 338.7826 354.7378 390.6070 405.9938 451.2584 467.1543 494.8101 543.9359 556.4024 597.4484 614.0140 628.7265 680.5267 702.3888 707.2752 732.7753 746.6886 767.2045 791.7100 830.3523 841.3733 859.1218 926.7319 937.0115 968.4763 982.6508 989.6936 999.6420 1012.2164 1033.3955 1045.5706 1068.0479 1082.2147 1105.3274 1125.8579 1154.6967 1171.0414 1172.7060 1186.6389 1191.1081 1233.7599 1260.1888 1295.5864 1316.1043 1354.9724 1379.8862 1390.2376 1429.8054 1432.6494 1441.8761 1467.6644 1478.6659 1497.5255 1503.0637 1554.3428 1589.4152 1604.1354 1608.8715 1613.0802 2988.0487 3072.1321 3110.9670 3125.2811 3127.0431 3134.7050 3142.5458 3146.0653 3156.0364 3163.1352 3167.8107 3186.7250 3583.9324 5.6436 4.2770 5.1538 5.0471 3.3817 1.8257 3.5025 5.1469 2.0807 5.2323 3.8098 2.6601 3.2527 1.4880 5.5222 2.8470 4.5024 3.3634 4.0436 6.5483 4.4700 5.1986 6.3879 5.7728 4.9493 5.6168 1.6182 3.8604 1.3601 4.1755 2.3487 2.0474 2.6250 1.2495 1.3781 1.4374 1.3163 1.4016 5.7420 1.3311 3.8801 2.3128 1.9391 2.2676 1.6048 2.0643 1.3205 1.2408 1.0606 1.0555 1.2804 2.2950 2.6491 3.4569 1.5089 1.3281 3.9259 8.6102 7.2967 1.6511 2.1005 1.6045 1.0619 2.1995 1.7393 1.4047 9.9616 6.2959 6.7754 6.0589 6.7063 1.0364 1.1000 1.0889 1.0865 1.0975 1.0881 1.0888 1.0927 1.0964 1.0961 1.1012 1.0969 1.0660 0.0038 0.0040 0.0106 0.0176 0.0297 0.0229 0.0706 0.1131 0.0616 0.1978 0.1903 0.1775 0.2200 0.1103 0.4964 0.2765 0.5402 0.4325 0.5833 1.1415 0.8153 1.0933 1.4190 1.3445 1.3505 1.6326 0.4769 1.2213 0.4468 1.4480 0.8674 0.8317 1.0949 0.5434 0.6973 0.7436 0.7274 0.7974 3.3137 0.7837 2.3423 1.4552 1.2490 1.5240 1.1074 1.4859 0.9862 0.9747 0.8569 0.8552 1.0623 1.9184 2.3758 3.2346 1.4923 1.3554 4.2467 9.6594 8.3091 1.9887 2.5401 1.9654 1.3477 2.8334 2.2982 1.8698 14.1799 9.3709 10.2723 9.2402 10.2813 5.4519 6.1168 6.2091 6.2524 6.3233 6.2997 6.3351 6.3724 6.4345 6.4616 6.5110 6.5631 8.0673 1.7546 0.1494 2.1144 1.0521 3.4837 0.7924 2.9400 2.7149 1.2906 3.1823 3.0037 29.3620 16.9689 86.5224 2.0122 0.4598 8.1355 4.0654 12.7530 1.8282 8.3674 6.2958 0.2546 17.7259 4.8680 1.3331 78.5586 0.9639 100.1279 14.2615 27.9909 14.0173 10.1234 1.4286 0.8893 4.9194 0.3952 2.5218 0.2109 0.4767 65.2208 5.0975 56.2492 100.9487 6.7998 54.6161 5.2153 54.4982 1.2812 0.1283 39.1562 54.6584 4.6208 45.5205 21.1156 1.9562 304.7362 0.5265 11.0911 13.3358 28.2737 15.0085 25.1036 3.3902 15.8337 97.3641 186.8452 11.4039 6.7373 4.2344 3.9648 47.3934 19.3728 13.4426 3.0102 9.6071 4.0084 8.7745 18.6841 23.9131 28.3503 21.8245 3.1431 29.5623 8 8 7 6 6 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