Gaussian 09 GINC-KIMIK2026 CBGUSER 000097444 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27079.inp" -scrdir="/scratch/" chk=000097444.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 13 13 13 6 12 11 12 11 21 22 7 8 11 9 10 9 14 10 15 16 17 13 18 19 20 1.3609 1.4046 1.2436 1.2239 1.3918 1.0117 1.0152 1.3948 1.3949 1.4543 1.395 1.3949 1.3948 1.0832 1.3949 1.0868 1.0868 1.0867 1.4999 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 21 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 4 1 1 3 12 12 12 18 18 19 1 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 13 13 13 12 21 22 22 8 11 11 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 4 5 5 3 13 13 18 19 20 19 20 20 114.1304 126.008 119.2584 114.7334 120.0091 120.0062 119.9847 120.0015 120.0069 119.9916 119.9928 124.0096 115.9975 119.9981 121.3861 118.6158 120.0106 120.2987 119.6907 119.9978 120.3625 119.6397 120.8453 121.4235 117.7251 125.7461 110.0386 124.2152 109.7315 109.3827 109.724 108.6327 110.6701 108.6705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 21 21 22 22 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 15 1 1 1 3 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 6 6 12 12 11 11 11 11 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 10 3 13 2 5 2 5 9 14 9 14 10 15 10 15 2 4 2 4 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 18 19 20 18 19 20 89.9888 -90.0678 -0.1087 -179.9943 179.7222 0.6107 -0.4314 -179.5428 -0.0064 -179.9733 -179.9858 0.0473 0.0072 -179.9699 179.9867 0.0096 -179.1106 -0.0046 0.9099 -179.9841 179.9414 -0.0077 -0.0021 -179.9512 -179.9405 -0.0012 0.0029 179.9422 0.0038 179.9532 179.9733 -0.0773 -0.0055 -179.9452 179.9722 0.0325 -60.5889 -179.6675 61.2122 119.5234 0.4447 -118.6756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4262 LenP2D= 14798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.55D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00297 0.00620 0.01738 0.01787 0.01820 0.01879 0.02090 0.02147 0.02154 0.02158 0.02194 0.02209 0.02323 0.02698 0.04376 0.04612 0.06977 0.07273 0.12990 0.14909 0.15600 0.15813 0.15972 0.15995 0.16082 0.16273 0.16528 0.19717 0.21739 0.22615 0.22827 0.23914 0.24931 0.25144 0.25549 0.29206 0.32322 0.34198 0.34470 0.34558 0.34867 0.34971 0.35172 0.35410 0.36929 0.38595 0.40462 0.42471 0.42842 0.45441 0.45574 0.46104 0.46385 0.46754 0.48448 0.49416 0.60632 0.74250 0.91416 RFO step: Lambda=-1.85310374D-08. 1 2 3 0.00189990 0.00000409 0.00000000 0.00000394 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.69584 2.67669 2.40072 2.35552 2.62127 1.92192 1.92597 2.67832 2.68211 2.84887 2.67472 2.67350 2.66839 2.07197 2.65349 2.06809 2.05939 2.06701 2.85616 2.08611 2.07715 2.08536 2.18738 2.15170 2.05073 2.07727 2.07213 2.16661 2.04431 2.19476 1.97483 2.11356 2.12191 2.11164 2.04915 2.10590 2.06054 2.11673 2.06554 2.10584 2.11180 2.08721 2.07538 2.12059 2.11233 2.12524 2.04560 2.17552 1.89642 2.21124 1.92118 1.91237 1.92330 1.91611 1.87150 1.91907 0.02428 -3.12695 -0.00081 3.13909 3.03131 -0.10326 -0.01955 3.12906 -0.01212 3.09503 -3.13548 -0.02834 0.01563 -3.12009 3.14027 0.00455 2.89264 -0.25602 -0.23099 2.90353 3.14073 0.00526 0.00949 -3.12598 -3.13851 0.00099 -0.00605 3.13345 -0.00026 3.13519 -3.10860 0.02686 -0.00677 3.13697 3.12876 -0.01069 -1.05720 3.11721 1.00341 2.08266 -0.02612 -2.13992 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00009 0.00006 -0.00002 0.00001 0.00002 -0.00004 0.00007 -0.00011 -0.00004 0.00012 0.00006 0.00004 -0.00007 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00005 -0.00006 0.00008 -0.00009 0.00000 -0.00001 -0.00002 0.00003 0.00018 -0.00017 -0.00002 0.00005 0.00003 -0.00008 -0.00002 -0.00004 0.00006 -0.00003 0.00012 -0.00008 0.00004 -0.00013 0.00009 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00011 -0.00003 -0.00004 0.00013 -0.00001 -0.00016 0.00117 0.00104 0.00006 0.00025 0.00005 0.00023 0.00005 0.00023 0.00008 0.00021 0.00007 0.00020 -0.00016 -0.00014 -0.00016 -0.00013 0.00127 0.00109 0.00126 0.00108 -0.00026 -0.00055 -0.00012 -0.00041 0.00016 0.00011 0.00004 -0.00001 0.00006 0.00035 -0.00006 0.00023 0.00010 0.00016 0.00008 0.00013 0.00198 0.00177 0.00201 0.00218 0.00196 0.00221 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00009 0.00002 -0.00010 0.00011 0.00000 -0.00012 0.00021 0.00013 -0.00007 0.00010 -0.00011 -0.00020 0.00003 -0.00005 -0.00002 -0.00006 -0.00001 -0.00005 0.00006 0.00000 0.00006 -0.00001 -0.00022 -0.00013 -0.00021 -0.00013 -0.00003 -0.00003 0.00006 0.00005 0.00006 0.00007 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00001 0.00202 0.00182 0.00201 0.00219 0.00200 0.00219 -0.00007 0.00005 0.00010 0.00005 -0.00002 0.00001 0.00002 -0.00004 0.00008 -0.00010 -0.00005 0.00013 0.00005 0.00003 -0.00008 0.00001 0.00001 0.00002 -0.00005 -0.00006 0.00002 0.00007 -0.00011 0.00009 -0.00009 -0.00001 0.00000 -0.00001 0.00001 0.00015 -0.00014 -0.00002 0.00003 0.00005 -0.00008 -0.00002 -0.00006 0.00008 -0.00002 0.00012 -0.00010 0.00003 -0.00015 0.00012 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00020 -0.00001 -0.00014 0.00024 -0.00001 -0.00027 0.00138 0.00117 -0.00002 0.00035 -0.00006 0.00003 0.00008 0.00018 0.00006 0.00015 0.00006 0.00015 -0.00010 -0.00014 -0.00010 -0.00014 0.00105 0.00096 0.00105 0.00096 -0.00029 -0.00058 -0.00006 -0.00036 0.00023 0.00018 0.00003 -0.00002 0.00002 0.00031 -0.00007 0.00023 0.00005 0.00010 0.00009 0.00014 0.00400 0.00359 0.00402 0.00437 0.00396 0.00440 2.69578 2.67674 2.40082 2.35558 2.62125 1.92193 1.92600 2.67828 2.68219 2.84877 2.67468 2.67362 2.66845 2.07200 2.65341 2.06810 2.05939 2.06703 2.85611 2.08606 2.07717 2.08544 2.18727 2.15179 2.05064 2.07725 2.07213 2.16660 2.04432 2.19491 1.97469 2.11354 2.12194 2.11169 2.04907 2.10588 2.06048 2.11681 2.06552 2.10595 2.11170 2.08724 2.07523 2.12071 2.11231 2.12528 2.04557 2.17551 1.89641 2.21126 1.92138 1.91235 1.92316 1.91634 1.87150 1.91879 0.02566 -3.12578 -0.00083 3.13944 3.03125 -0.10323 -0.01947 3.12924 -0.01205 3.09518 -3.13542 -0.02819 0.01553 -3.12023 3.14017 0.00442 2.89370 -0.25506 -0.22994 2.90449 3.14044 0.00467 0.00943 -3.12634 -3.13828 0.00118 -0.00602 3.13343 -0.00025 3.13550 -3.10866 0.02708 -0.00672 3.13707 3.12885 -0.01055 -1.05320 3.12079 1.00744 2.08703 -0.02216 -2.13552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.009306 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163370e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 13 13 13 6 12 11 12 11 21 22 7 8 11 9 10 9 14 10 15 16 17 13 18 19 20 1.4266 1.4164 1.2704 1.2465 1.3871 1.017 1.0192 1.4173 1.4193 1.5076 1.4154 1.4148 1.4121 1.0964 1.4042 1.0944 1.0898 1.0938 1.5114 1.1039 1.0992 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 11 21 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 4 1 1 3 12 12 12 18 18 19 1 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 13 13 13 12 21 22 22 8 11 11 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 4 5 5 3 13 13 18 19 20 19 20 20 125.3278 123.2834 117.4981 119.0185 118.7246 124.1375 117.1302 125.7502 113.1494 121.0981 121.5764 120.9882 117.4075 120.6592 118.0604 121.2795 118.3465 120.6555 120.997 119.5884 118.9104 121.5011 121.0273 121.7673 117.2042 124.6482 108.657 126.6948 110.0753 109.5706 110.1972 109.7848 107.2293 109.9544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 21 21 22 22 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 15 1 1 1 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 6 6 12 12 11 11 11 11 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 9 10 3 13 2 5 2 5 9 14 9 14 10 15 10 15 2 4 2 4 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 18 19 20 18 19 1.3913 -179.1611 -0.0465 179.8567 173.6815 -5.9165 -1.1201 179.2819 -0.6943 177.3322 -179.65 -1.6235 0.8956 -178.768 179.9244 0.2608 165.7363 -14.6688 -13.2347 166.3602 179.9505 0.3011 0.5438 -179.1056 -179.8231 0.0569 -0.3468 179.5333 -0.0152 179.633 -178.1094 1.5388 -0.388 179.7352 179.2646 -0.6123 -60.5731 178.6029 57.4912 119.3276 -1.4965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,12,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.342712 0.000000 2.340824 6.720195 0.000000 6.372953 2.293194 6.753373 0.000000 4.150728 2.355318 4.731529 2.436331 0.000000 1.360925 5.006135 2.687522 5.044583 2.789803 0.000000 3.658601 3.604085 4.311481 2.799467 1.394763 2.416215 0.000000 3.658583 2.803765 4.313434 3.713413 1.394949 2.416087 2.416072 0.000000 2.386791 4.769199 3.317529 4.194278 2.415782 1.395013 1.394844 2.789700 0.000000 2.386799 4.197418 3.320081 4.852400 2.416094 1.394947 2.789954 1.394942 2.416073 0.000000 5.605055 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13228 0.85935 0.94548 0.89140 1.03036 1.28789 1.15184 0.16098 0.46905 0.33490 1.13246 0.85924 0.97003 0.84900 1.25041 1.11499 1.03203 0.39000 0.28670 0.37633 1.13252 0.85914 0.97947 0.84411 1.30356 0.99996 1.08359 0.39301 0.36375 0.22819 1.15911 0.83130 0.82394 0.73045 0.99413 0.97010 1.18251 0.24790 0.16858 0.54323 1.17428 0.81389 0.76090 0.39931 0.91293 0.93567 0.80319 -0.05772 -0.30424 0.21162 1.17434 0.81395 0.77669 0.27777 0.77456 0.97504 0.82812 -0.07266 -0.12996 0.17988 1.17434 0.81400 0.75260 0.53623 0.92741 0.94049 0.76853 0.08316 0.07259 0.23846 1.17436 0.81400 0.75533 0.55681 0.92511 0.95882 0.74220 0.08493 0.14567 0.20262 1.17433 0.81402 0.75217 0.52896 0.92946 0.93256 0.77936 0.09200 0.14693 0.23234 1.17434 0.81403 0.75330 0.53265 0.93261 0.93274 0.77492 0.06391 0.13364 0.23423 1.17449 0.81400 0.79574 0.18436 0.92153 0.84508 0.74830 0.13533 0.06244 0.16394 1.17465 0.81403 0.81298 0.22437 0.90241 0.72037 0.82134 0.07477 0.15278 0.07758 1.17413 0.81430 0.72889 0.70458 0.86174 0.94430 0.95851 0.13754 0.21061 0.21593 0.52508 0.27489 0.51218 0.20472 0.51643 0.23659 0.51570 0.23359 0.50698 0.24237 0.50759 0.24115 0.50713 0.24363 0.49917 0.18921 0.49102 0.17452 2.2379 3.5246 -1.6726 4.4976 -66.8423 -65.2713 -83.6675 -15.3778 -3.5512 1.2482 5.0848 6.6557 -11.7405 -15.3778 -3.5512 1.2482 59.2833 6.5692 -3.5619 -3.7866 62.4548 -5.4057 -12.8866 -3.0665 -2.4735 -6.3341 -2946.8032 -371.7702 -235.6070 -256.3121 -22.2280 -28.1960 1.8560 -4.8050 -2.3041 -589.3263 -643.8687 -115.4029 27.0571 -3.8839 9.6772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,12,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.439132 0.000000 2.359584 7.745287 0.000000 6.576061 2.314013 7.189617 0.000000 4.246736 2.429663 5.333134 2.471603 0.000000 1.426580 5.081582 2.953289 5.156146 2.826500 0.000000 3.779542 3.718876 4.268681 2.953698 1.417306 2.427996 0.000000 3.679404 2.842318 5.342431 3.731529 1.419309 2.436184 2.440643 0.000000 2.529411 4.891216 2.896462 4.360225 2.469527 1.415402 1.412053 2.839170 0.000000 2.371399 4.242742 4.335839 4.913234 2.453293 1.414754 2.816775 1.404165 2.464435 0.000000 5.749045 1.270405 6.770413 1.387116 1.507558 4.332379 2.584493 2.497724 3.875901 3.803751 0.000000 1.416443 7.592083 1.246489 7.406778 5.266046 2.525541 4.476942 4.944521 3.072731 3.726135 6.766352 0.000000 2.379157 8.816184 2.467718 8.826492 6.585102 3.763439 5.925867 6.051430 4.540646 4.706560 8.092535 1.511413 0.000000 4.669062 4.085853 4.695293 2.682415 2.193423 3.409509 1.096438 3.444777 2.149748 3.912479 2.844704 5.148436 6.646144 0.000000 4.553913 2.475250 6.381531 4.008049 2.161814 3.438525 3.423030 1.094385 3.933208 2.182913 2.648401 5.890404 6.880289 4.340131 0.000000 2.813181 5.857101 2.217643 5.028847 3.458331 2.182642 2.183228 3.928895 1.089780 3.452126 4.764487 2.817094 4.326036 2.478432 5.022894 0.000000 2.529306 4.910282 4.802040 5.878546 3.453215 2.166608 3.910297 2.184758 3.443855 1.093815 4.682038 3.943321 4.595856 5.005716 2.543940 4.340512 0.000000 2.645860 8.948954 3.167547 9.062717 6.791627 4.014616 6.262794 6.135505 4.934032 4.770872 8.281542 2.156025 1.103922 7.050868 6.882852 4.847239 4.515586 0.000000 3.330792 9.709930 2.624828 9.539821 7.408001 4.631544 6.601814 7.002073 5.190677 5.698117 8.910450 2.146050 1.099178 7.201187 7.880698 4.764729 5.665171 1.802300 0.000000 2.623203 8.880244 3.184695 9.108229 6.776989 3.996891 6.249123 6.114974 4.919506 4.748922 8.266058 2.157272 1.103526 7.030581 6.857656 4.832433 4.489660 1.777097 1.803848 0.000000 6.389567 3.241643 6.689823 1.017036 2.681999 5.014790 2.658191 4.059667 4.007571 5.044713 2.122931 7.054701 8.521171 2.087244 4.555164 4.498007 6.080465 8.789601 9.146634 8.899275 0.000000 7.568522 2.519364 8.203825 1.019181 3.394960 6.144614 3.967835 4.547536 5.376519 5.809777 2.065988 8.422289 9.835931 3.641293 4.643364 6.033067 6.725457 10.060981 10.557062 10.098375 1.754632 0.000000 2.6378430 0.3388700 0.3015910 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4216 LenP2D= 14542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.51D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.696135649080 -627.516058318175 0.180077330906 -627.891162474160 -0.375104155986 -627.941932996980 -0.050770522820 -628.001023117244 -0.059090120264 -628.010774362823 -0.009751245580 -628.011320383664 -0.000546020841 -628.011421602196 -0.000101218532 -628.011437243360 -0.000015641165 -628.011438541591 -0.000001298230 -628.011278708405 0.000159833185 -628.011278846307 -0.000000137902 -628.011278861537 -0.000000015230 -628.011278991993 -0.000000130456 -628.011279009322 -0.000000017329 -628.011279009959 -0.000000000637 -628.011279010025 -0.000000000066 -628.011279010039 -0.000000000014 -628.011279010 18 6.259070440589e+02 -2.954414488296e+03 9.574347954941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.80464340e-01 1.38667620e+00 -6.58070626e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034961023 0.000450453 -0.007197736 -0.022601505 -0.031372804 0.003929765 -0.020452301 0.000176893 0.024017914 -0.005828559 0.004316298 0.000278142 0.001923442 0.010765553 -0.001047698 -0.042327243 -0.000289889 0.000475250 0.015820871 0.007972348 -0.003725683 0.005323500 -0.012174842 -0.001594131 0.003099463 0.010824472 -0.001559305 0.001160314 -0.009788211 -0.001008259 -0.014327972 0.021030593 0.004209180 0.034910109 0.000259229 -0.010011207 0.002151027 -0.000264863 0.003400616 -0.005662258 0.004530674 0.001074754 -0.007288025 -0.001059783 0.001429975 0.004911097 0.003884434 -0.000644553 0.004674649 -0.003909154 -0.000555377 0.002864237 -0.002665368 -0.007506389 0.001485748 0.000074362 0.003894478 0.002856142 0.002729858 -0.007538226 0.005997904 0.001207606 -0.001187548 -0.003651663 -0.006697860 0.000866039 0.042327243 0.011629647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.028898756047 -628.028917899300 -0.000019143253 -628.028917931443 -0.000000032142 -628.028917953363 -0.000000021920 -628.028917992226 -0.000000038863 -628.028917996286 -0.000000004060 -628.028917996344 -0.000000000059 -628.028917996356 -0.000000000012 -628.028917996349 0.000000000008 -628.028917996 9 6.251004808838e+02 -2.916271196391e+03 9.388927717123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -18.830946 -18.781813 -18.733466 -14.025463 -10.053355 -10.009541 -9.988889 -9.930502 -9.929965 -9.922641 -9.922415 -9.920731 -9.920331 -1.029393 -0.960305 -0.946110 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141 142 143 144 145 146 147 148 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85934 0.94794 0.89047 0.99536 1.20656 1.23572 0.17220 0.37324 0.46538 1.13252 0.85920 0.97255 0.85970 1.24009 1.08523 1.05025 0.39274 0.31773 0.36585 1.13254 0.85915 0.97809 0.85689 1.31518 1.05436 1.00744 0.42499 0.22725 0.36768 1.15913 0.83130 0.82468 0.73134 0.98796 1.02641 1.12702 0.23206 0.27217 0.44295 1.17435 0.81398 0.75537 0.45014 0.89353 0.91537 0.79908 -0.06596 -0.24622 0.20642 1.17449 0.81402 0.77730 0.31491 0.73134 0.96015 0.82831 -0.06977 -0.08666 0.18821 1.17438 0.81400 0.74962 0.57400 0.92072 0.92454 0.76461 0.06742 0.09530 0.24303 1.17440 0.81403 0.75556 0.56451 0.92859 0.93444 0.74325 0.07604 0.14070 0.20944 1.17434 0.81408 0.75076 0.54426 0.92705 0.92445 0.77804 0.03852 0.14442 0.23673 1.17435 0.81407 0.75042 0.56539 0.92730 0.91882 0.78080 0.06680 0.15704 0.23766 1.17456 0.81404 0.79284 0.23185 0.90977 0.81439 0.75469 0.13484 0.08238 0.14047 1.17472 0.81401 0.81444 0.24084 0.86466 0.82744 0.72097 0.06193 0.06681 0.15298 1.17417 0.81432 0.72740 0.71850 0.86693 0.93902 0.94087 0.14604 0.20709 0.21309 0.51733 0.27171 0.50839 0.20891 0.50592 0.19006 0.51091 0.22925 0.50200 0.24343 0.50486 0.24696 0.50216 0.24296 0.49429 0.18742 0.48763 0.17448 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 O O O N C C C C C C C C C H H H H H H H H H -0.278558 -0.275862 -0.223569 -0.635003 0.303943 0.367696 -0.327619 -0.340956 -0.332658 -0.392669 0.150156 0.261207 -0.747422 0.210959 0.282702 0.304017 0.259840 0.254571 0.248175 0.254877 0.318284 0.337888 0.00000 8.19974860e-01 5.37918914e-01 5.53894860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0842 1.3673 1.4079 2.8627 -67.8521 -73.6615 -77.6021 -20.3091 -9.7853 1.0285 5.1865 -0.6230 -4.5635 -20.3091 -9.7853 1.0285 60.9670 -32.2006 19.1283 -25.3269 30.6050 34.8206 4.3958 -8.3094 8.2472 -7.4916 -3267.8754 -499.7822 -137.8330 -410.9295 -209.9156 -130.2119 -50.1353 -47.0009 -68.4394 -743.9852 -655.2503 -110.1058 -31.7370 -42.7995 -35.5494 0 -628.028918 5.385E-9 1.044E-5 3.8560043,-0.4631565,-3.3928478,-15.0993214,-7.2751566,0.7646562 C01 [X(C9H9N1O3)] 0.8199749 0.5379189 0.5538949 @ -0.000022821 -0.000014671 0.000008928 -0.000012034 -0.000020776 -0.000017809 -0.000003492 0.000028516 -0.000007755 0.000005550 -0.000001253 0.000001238 0.000005438 0.000003411 0.000007473 0.000021358 -0.000003614 -0.000005927 -0.000003870 0.000007583 0.000000355 0.000010681 -0.000008818 -0.000001574 -0.000007715 0.000005762 0.000004898 -0.000014838 -0.000008539 -0.000006760 0.000008042 0.000017934 0.000000909 0.000013854 -0.000012301 0.000010127 -0.000013044 -0.000004699 0.000029933 -0.000004513 0.000000106 0.000004345 -0.000005526 0.000004002 -0.000006308 0.000006385 -0.000000990 0.000002130 0.000005384 0.000001965 -0.000005420 -0.000004865 -0.000007578 -0.000018648 0.000005501 -0.000000560 0.000001068 0.000008483 0.000014403 -0.000012914 0.000006833 -0.000001515 0.000010223 -0.000004792 0.000001631 0.000001487 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,12,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000097444 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,7,8,9,10,12,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2914.inp" -scrdir="/scratch/" chk=000097444-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 000097444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000108 0.000028 0.064999 0.017264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.419214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.2490322251 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,12,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.439132 0.000000 2.359584 7.745287 0.000000 6.576061 2.314013 7.189616 0.000000 4.246736 2.429663 5.333133 2.471602 0.000000 1.426580 5.081583 2.953288 5.156146 2.826500 0.000000 3.779542 3.718876 4.268681 2.953698 1.417305 2.427996 0.000000 3.679404 2.842318 5.342432 3.731528 1.419310 2.436184 2.440643 0.000000 2.529411 4.891216 2.896462 4.360225 2.469526 1.415402 1.412053 2.839170 0.000000 2.371399 4.242742 4.335839 4.913233 2.453292 1.414754 2.816774 1.404165 2.464434 0.000000 5.749045 1.270405 6.770413 1.387115 1.507559 4.332380 2.584493 2.497725 3.875901 3.803751 0.000000 1.416443 7.592082 1.246489 7.406778 5.266045 2.525541 4.476941 4.944521 3.072730 3.726135 6.766352 0.000000 2.379157 8.816184 2.467718 8.826492 6.585101 3.763439 5.925867 6.051430 4.540646 4.706560 8.092535 1.511413 0.000000 4.669062 4.085852 4.695294 2.682414 2.193422 3.409509 1.096438 3.444777 2.149749 3.912479 2.844704 5.148436 6.646144 0.000000 4.553914 2.475250 6.381531 4.008049 2.161815 3.438526 3.423030 1.094386 3.933209 2.182913 2.648401 5.890404 6.880290 4.340131 0.000000 2.813181 5.857101 2.217642 5.028846 3.458330 2.182642 2.183228 3.928896 1.089780 3.452126 4.764487 2.817094 4.326037 2.478432 5.022895 0.000000 2.529306 4.910282 4.802041 5.878545 3.453215 2.166608 3.910297 2.184758 3.443855 1.093815 4.682038 3.943321 4.595856 5.005716 2.543940 4.340512 0.000000 2.645860 8.948954 3.167548 9.062717 6.791627 4.014616 6.262794 6.135506 4.934032 4.770872 8.281542 2.156026 1.103923 7.050868 6.882852 4.847240 4.515587 0.000000 3.330792 9.709929 2.624829 9.539821 7.408001 4.631544 6.601813 7.002073 5.190677 5.698117 8.910450 2.146051 1.099178 7.201187 7.880698 4.764730 5.665171 1.802299 0.000000 2.623203 8.880244 3.184695 9.108229 6.776988 3.996891 6.249123 6.114974 4.919506 4.748922 8.266058 2.157272 1.103526 7.030581 6.857656 4.832433 4.489661 1.777097 1.803848 0.000000 6.389568 3.241643 6.689823 1.017037 2.681999 5.014791 2.658191 4.059668 4.007571 5.044713 2.122931 7.054701 8.521172 2.087244 4.555164 4.498007 6.080465 8.789602 9.146634 8.899275 0.000000 7.568522 2.519364 8.203825 1.019182 3.394960 6.144614 3.967835 4.547536 5.376519 5.809777 2.065988 8.422289 9.835931 3.641293 4.643364 6.033067 6.725457 10.060982 10.557062 10.098375 1.754632 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,12,5,6,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1;s5;s5;s6s7;s6s8;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.6378429 0.3388701 0.3015910 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= 4656 NPrTT= 24171 LenC2= 4216 LenP2D= 14542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.51D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.720310752369 -627.478831466689 0.241479285680 -627.893706712649 -0.414875245960 -627.951110445284 -0.057403732634 -628.017456970161 -0.066346524877 -628.026960496168 -0.009503526007 -628.028710512105 -0.001750015937 -628.028840841010 -0.000130328905 -628.028859167056 -0.000018326046 -628.028902744273 -0.000043577217 -628.028902697993 0.000000046281 -628.028902918752 -0.000000220759 -628.028902968764 -0.000000050012 -628.028902997556 -0.000000028791 -628.028902998965 -0.000000001409 -628.028902998994 -0.000000000029 -628.028902999010 -0.000000000016 -628.028902999015 -0.000000000005 -628.028902999 18 6.251005881737e+02 -2.916271496326e+03 9.388929729286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452416. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 3.60D+02 1.41D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.08D+02 2.00D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 5.67D-01 9.98D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 2.26D-04 1.44D-03. 51 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 2.89D-08 1.88D-05. 7 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 3.45D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 8.01D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.827 -0.337 117.021 0.195 -0.051 51.785 301.929 17.306 274.021 2.586 0.507 77.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT694.200S 2017-06-27T15:42:56.000+02:00 -18.83094 -18.78181 -18.73346 -14.02546 -10.05334 -10.00954 -9.98889 -9.93050 -9.92996 -9.92264 -9.92241 -9.92073 -9.92033 -1.02939 -0.96030 -0.94611 -0.83059 -0.79698 -0.72454 -0.69649 -0.68640 -0.61316 -0.57385 -0.55563 -0.52110 -0.50730 -0.46165 -0.45246 -0.44076 -0.43668 -0.41112 -0.40524 -0.39214 -0.38266 -0.37926 -0.36864 -0.36513 -0.34703 -0.33540 -0.32700 -0.31559 -0.30169 -0.24596 -0.24413 -0.23167 -0.22669 -0.20601 -0.08548 -0.05835 -0.05179 0.01211 0.03809 0.05804 0.09220 0.09646 0.10198 0.11047 0.12304 0.14001 0.14667 0.15302 0.16272 0.16888 0.17285 0.18176 0.20595 0.21342 0.22130 0.23363 0.24829 0.25410 0.25869 0.26169 0.27352 0.28367 0.31339 0.31657 0.32978 0.33362 0.34214 0.35500 0.35810 0.37352 0.37813 0.38312 0.39233 0.39790 0.41829 0.42026 0.42456 0.43201 0.46143 0.48477 0.48979 0.50767 0.51401 0.53254 0.54024 0.59070 0.60773 0.61264 0.64725 0.67273 0.67844 0.68732 0.71657 0.73994 0.77096 0.79267 0.80339 0.81914 0.84956 0.86321 0.88540 0.90682 0.91851 0.94169 0.97391 1.00014 1.00638 1.03988 1.04146 1.05317 1.07622 1.09508 1.14606 1.19804 1.24765 1.27894 1.31476 1.37356 1.44832 1.63171 1.68745 1.68960 22.25185 22.35462 22.48127 22.55050 22.56097 22.59735 22.63595 22.70439 22.76400 31.44776 41.49263 41.50616 41.55790 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 O O O N C C C C C C C C C H H H H H H H H H -0.278612 -0.275845 -0.223654 -0.634964 0.303934 0.367733 -0.327521 -0.341069 -0.332805 -0.392635 0.150130 0.261400 -0.747429 0.210948 0.282717 0.304055 0.259827 0.254570 0.248177 0.254878 0.318280 0.337886 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.278612 -0.275845 -0.223654 0.021201 0.303934 0.367733 -0.116573 -0.058352 -0.028750 -0.132808 0.150130 0.261400 0.010196 0.00000 8.56575267e-01 6.38139546e-01 3.56956632e-01 1.83827491e+02 -3.37363280e-01 1.17021307e+02 1.94783955e-01 -5.07780196e-02 5.17850700e+01 -7.0605 -2.3207 -0.0007 -0.0004 0.0003 8.3014 30.6713 42.3300 51.8758 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 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