Gaussian 09 GINC-KIMIK2033 CBGUSER 000199403 EM64L-G09RevD.01 2-Nov-2017 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 617.8237710000004 0 1 AuxInfo=1/0/N:10,11,12,13,17,19,15,16,18,20,14,1,2,3,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s17;s16;s3s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25646.inp" -scrdir="/scratch/" chk=000199403.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 000199403 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 31 127 127 127 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 4 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 19 19 16 18 20 5 7 8 9 14 10 11 12 13 14 29 11 21 22 23 24 13 25 26 27 28 15 16 17 19 18 30 20 20 31 2.11 2.1048 2.1073 1.4821 1.7639 1.7474 1.7847 1.2155 1.4961 1.4957 1.4936 1.4927 1.3948 1.0369 1.5134 1.0966 1.0971 1.096 1.0966 1.5153 1.0955 1.1018 1.0966 1.0957 1.5082 1.3949 1.4014 1.3939 1.3984 1.0975 1.3907 1.4 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 7 7 8 4 4 4 4 4 4 14 7 7 11 11 21 7 7 10 10 23 8 8 13 13 25 8 8 12 12 27 6 6 9 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 3 3 18 4 4 4 4 4 4 7 7 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 8 9 9 10 11 12 13 14 29 29 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 9 15 15 16 17 17 15 19 19 18 30 30 17 20 20 20 31 31 18 19 19 115.5866 115.2377 113.3879 104.1523 97.1197 109.5734 117.9005 120.3362 121.5332 124.8842 122.3178 118.2594 119.1942 114.6516 121.8375 120.296 121.1209 110.7623 122.0319 114.4293 121.0365 120.2115 110.8819 114.8591 121.6544 120.6753 119.9872 111.3179 122.2562 114.4854 120.1525 120.3784 111.2541 122.306 123.0721 114.6145 122.3828 117.8853 119.6982 121.1271 118.0305 120.8422 119.6514 119.6387 120.7087 116.6815 123.1344 120.1841 119.1426 120.5547 120.3027 123.0636 116.4555 120.4808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 4 4 4 4 4 4 4 29 29 21 21 22 22 25 25 26 26 6 6 9 9 14 14 17 17 14 14 16 16 1 1 15 15 15 15 30 30 2 2 17 17 16 16 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 10 11 10 11 10 11 12 13 12 13 12 13 14 29 14 29 14 29 21 22 23 24 25 26 27 28 6 15 6 15 23 24 23 24 27 28 27 28 16 17 16 17 1 19 1 19 18 30 18 30 20 31 20 31 2 20 2 20 3 19 3 19 3 18 3 18 -22.7376 -93.4553 104.727 34.0093 -142.9591 146.3232 -57.5026 -132.0749 174.8174 100.245 71.7958 -2.7766 64.7406 -109.7183 -173.3747 12.1665 -65.5609 119.9803 137.0034 -1.0765 -2.6803 -140.9245 132.4195 -6.7226 1.4812 -137.8454 12.5438 -166.4911 -173.0473 7.9179 -146.0541 0.2258 0.2841 146.564 -145.4375 0.3002 0.6927 146.4304 88.3515 -89.5286 -92.622 89.4979 2.3379 -177.8096 -179.8192 0.0333 178.1468 -1.4612 0.2078 -179.4003 179.6305 -0.4607 -0.2265 179.6823 179.6781 -0.2543 -0.7181 179.3495 0.0834 -179.868 -179.9888 0.0598 -179.7747 0.1798 0.3163 -179.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10296 NPrTT= 50177 LenC2= 9285 LenP2D= 29099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 6.10D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00474 0.01085 0.01293 0.01540 0.01646 0.01924 0.02076 0.02103 0.02125 0.02147 0.02151 0.02187 0.02230 0.02251 0.02308 0.02315 0.03392 0.03472 0.03526 0.03886 0.04031 0.04302 0.04514 0.04705 0.05082 0.07607 0.09099 0.09775 0.10823 0.11987 0.12182 0.12269 0.12939 0.13674 0.13769 0.13839 0.14823 0.15776 0.15998 0.16026 0.16044 0.16228 0.17534 0.17773 0.18025 0.19671 0.23289 0.23530 0.23963 0.24448 0.24983 0.25024 0.25289 0.25551 0.25786 0.26201 0.27509 0.27577 0.28471 0.29679 0.30193 0.30512 0.30968 0.32026 0.32343 0.33440 0.33997 0.34003 0.34034 0.34057 0.34069 0.34089 0.34145 0.34158 0.34199 0.38409 0.41878 0.41968 0.44624 0.45285 0.45724 0.46831 0.47487 0.50759 0.60932 0.96472 RFO step: Lambda=-1.73676443D-07. 1 2 3 0.00103906 0.00000103 0.00000000 0.00000081 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 4.05932 4.04906 4.04580 3.01762 3.38520 3.33187 3.40493 2.39285 2.88244 2.86347 2.85572 2.85288 2.62416 1.93805 2.86222 2.06665 2.07291 2.07125 2.06698 2.87503 2.06678 2.07019 2.07167 2.06743 2.85410 2.68098 2.68145 2.66672 2.66942 2.06791 2.67798 2.67866 2.06428 2.04344 2.00316 2.01133 1.79060 1.62972 1.94285 2.03453 2.05893 2.13023 2.19073 2.14570 2.02139 2.11606 1.98765 2.04028 2.09479 2.05072 2.03077 2.05815 1.98441 2.05628 2.09751 2.01370 1.98691 2.04972 2.09912 2.03504 2.03489 2.06589 1.98907 2.03682 2.10322 2.02084 2.12517 2.15050 2.00736 2.16209 2.05429 2.06530 2.14447 2.03758 2.10051 2.12667 2.07052 2.08535 2.04774 2.15574 2.07971 2.10684 2.09261 2.08373 2.15329 2.04262 2.08727 0.07796 -1.11151 2.28783 1.09836 -2.02793 3.06579 -0.94807 -2.24830 3.09959 1.79937 1.37625 0.07602 1.10169 -2.04817 -3.04977 0.08356 -1.21856 1.91477 2.43593 -0.01223 -0.03140 -2.46910 2.30365 -0.16322 0.07209 -2.39500 0.20629 -2.91735 -2.92661 0.23295 -2.62073 -0.00012 0.02344 2.64405 -2.61059 -0.00158 0.01926 2.62827 0.80304 -2.27860 -2.35681 0.84474 0.09601 -3.08476 -3.10590 -0.00348 3.07950 -0.02334 -0.00554 -3.10839 3.11539 -0.02439 0.01064 -3.12914 -3.13294 0.00735 -0.03041 3.10987 -0.00236 3.14006 3.14062 -0.00014 3.13360 -0.00877 -0.00980 3.13102 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00007 -0.00003 -0.00004 0.00008 0.00005 -0.00006 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00007 0.00067 -0.00012 -0.00008 0.00007 0.00047 0.00025 0.00002 -0.00007 -0.00004 0.00002 -0.00010 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00008 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00009 0.00019 0.00005 -0.00024 -0.00004 -0.00075 -0.00067 0.00026 0.00030 0.00021 -0.00008 -0.00015 -0.00015 -0.00015 0.00012 -0.00007 0.00011 0.00005 -0.00017 0.00013 -0.00012 0.00000 -0.00004 -0.00005 -0.00005 0.00004 0.00006 0.00010 -0.00015 0.00015 -0.00015 0.00002 0.00009 -0.00001 -0.00007 0.00006 -0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00002 0.00008 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00023 0.00094 0.00022 0.00093 0.00011 0.00083 0.00010 -0.00020 -0.00001 -0.00031 0.00025 -0.00005 0.00005 -0.00044 0.00009 -0.00039 0.00004 -0.00045 0.00033 0.00053 -0.00087 -0.00071 -0.00024 -0.00023 0.00009 0.00014 0.00002 -0.00040 0.00052 0.00011 -0.00016 -0.00014 0.00020 0.00022 0.00003 0.00008 0.00016 0.00020 -0.00165 -0.00181 -0.00123 -0.00139 0.00001 -0.00013 0.00018 0.00003 0.00015 0.00011 0.00000 -0.00005 -0.00008 -0.00006 0.00005 0.00007 -0.00033 -0.00011 -0.00028 -0.00006 0.00027 0.00043 0.00004 0.00019 -0.00002 -0.00017 -0.00004 -0.00018 0.00003 0.00003 0.00002 -0.00006 0.00024 -0.00023 0.00000 -0.00008 0.00033 0.00020 -0.00018 -0.00011 -0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00002 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00016 -0.00004 0.00014 0.00020 -0.00002 -0.00013 -0.00052 -0.00063 0.00013 0.00004 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00020 0.00022 -0.00003 -0.00004 -0.00004 0.00009 -0.00007 -0.00001 -0.00003 -0.00003 0.00006 0.00004 -0.00003 0.00004 0.00011 0.00002 -0.00002 -0.00006 -0.00004 -0.00004 0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00054 0.00109 0.00055 0.00110 0.00044 0.00099 -0.00035 -0.00055 -0.00027 -0.00048 -0.00030 -0.00051 0.00005 0.00042 -0.00009 0.00028 0.00009 0.00047 0.00080 0.00085 -0.00056 -0.00044 -0.00011 0.00001 0.00023 0.00011 0.00001 0.00014 -0.00038 -0.00025 0.00005 0.00007 0.00004 0.00005 -0.00005 -0.00019 0.00008 -0.00006 0.00099 0.00117 0.00086 0.00103 -0.00044 0.00005 -0.00062 -0.00013 -0.00012 0.00000 0.00005 0.00017 0.00050 0.00042 0.00004 -0.00004 0.00031 0.00013 0.00019 0.00001 0.00004 -0.00041 0.00024 -0.00022 -0.00029 0.00014 -0.00021 0.00022 0.00005 0.00002 0.00000 0.00001 0.00091 -0.00035 -0.00008 -0.00001 0.00079 0.00045 -0.00016 -0.00018 -0.00005 0.00001 -0.00016 -0.00003 0.00000 -0.00002 0.00001 0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00008 -0.00003 -0.00003 -0.00005 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00013 0.00033 0.00025 -0.00026 -0.00017 -0.00127 -0.00131 0.00040 0.00034 0.00017 -0.00003 -0.00015 -0.00015 -0.00014 -0.00008 0.00016 0.00008 0.00001 -0.00021 0.00022 -0.00019 -0.00001 -0.00006 -0.00008 0.00001 0.00008 0.00003 0.00014 -0.00004 0.00016 -0.00017 -0.00004 0.00005 -0.00005 0.00000 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00009 -0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00077 0.00203 0.00076 0.00203 0.00055 0.00182 -0.00025 -0.00075 -0.00028 -0.00079 -0.00005 -0.00056 0.00010 -0.00001 0.00000 -0.00011 0.00014 0.00003 0.00113 0.00138 -0.00143 -0.00114 -0.00035 -0.00021 0.00032 0.00025 0.00003 -0.00026 0.00014 -0.00014 -0.00011 -0.00008 0.00024 0.00027 -0.00002 -0.00011 0.00024 0.00015 -0.00066 -0.00064 -0.00037 -0.00036 -0.00043 -0.00008 -0.00045 -0.00010 0.00003 0.00011 0.00004 0.00012 0.00042 0.00036 0.00009 0.00003 -0.00002 0.00002 -0.00009 -0.00006 0.00032 0.00001 0.00028 -0.00003 -0.00032 -0.00003 -0.00025 0.00003 4.05937 4.04908 4.04579 3.01763 3.38611 3.33152 3.40485 2.39284 2.88323 2.86393 2.85556 2.85271 2.62411 1.93806 2.86205 2.06663 2.07291 2.07123 2.06699 2.87510 2.06678 2.07018 2.07167 2.06745 2.85418 2.68095 2.68141 2.66668 2.66945 2.06791 2.67796 2.67865 2.06428 2.04338 2.00303 2.01166 1.79085 1.62946 1.94268 2.03327 2.05763 2.13063 2.19107 2.14587 2.02137 2.11592 1.98750 2.04014 2.09471 2.05088 2.03085 2.05816 1.98420 2.05649 2.09731 2.01369 1.98685 2.04964 2.09912 2.03512 2.03492 2.06604 1.98903 2.03698 2.10305 2.02080 2.12523 2.15045 2.00736 2.16213 2.05427 2.06528 2.14446 2.03756 2.10056 2.12666 2.07061 2.08526 2.04772 2.15574 2.07972 2.10683 2.09263 2.08373 2.15330 2.04262 2.08726 0.07873 -1.10947 2.28859 1.10039 -2.02737 3.06761 -0.94832 -2.24905 3.09931 1.79858 1.37620 0.07546 1.10178 -2.04818 -3.04977 0.08345 -1.21842 1.91480 2.43705 -0.01085 -0.03282 -2.47025 2.30330 -0.16343 0.07242 -2.39474 0.20631 -2.91760 -2.92647 0.23280 -2.62084 -0.00019 0.02368 2.64433 -2.61061 -0.00169 0.01950 2.62842 0.80237 -2.27924 -2.35718 0.84439 0.09558 -3.08484 -3.10634 -0.00358 3.07953 -0.02324 -0.00549 -3.10826 3.11581 -0.02403 0.01073 -3.12911 -3.13296 0.00737 -0.03051 3.10982 -0.00204 3.14008 3.14090 -0.00017 3.13328 -0.00880 -0.01005 3.13105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000021 0.005176 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.827722e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 4 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 19 19 16 18 20 5 7 8 9 14 10 11 12 13 14 29 11 21 22 23 24 13 25 26 27 28 15 16 17 19 18 30 20 20 31 2.1481 2.1427 2.1409 1.5969 1.7914 1.7632 1.8018 1.2662 1.5253 1.5153 1.5112 1.5097 1.3886 1.0256 1.5146 1.0936 1.0969 1.0961 1.0938 1.5214 1.0937 1.0955 1.0963 1.094 1.5103 1.4187 1.419 1.4112 1.4126 1.0943 1.4171 1.4175 1.0924 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 7 7 8 4 4 4 4 4 4 14 7 7 11 11 21 7 7 10 10 23 8 8 13 13 25 8 8 12 12 27 6 6 9 14 14 16 1 1 15 15 15 18 2 2 17 16 16 20 3 3 18 4 4 4 4 4 4 7 7 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 8 9 9 10 11 12 13 14 29 29 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 9 15 15 16 17 17 15 19 19 18 30 30 17 20 20 20 31 31 18 19 19 117.0803 114.7727 115.2408 102.594 93.3761 111.317 116.5701 117.9681 122.0533 125.5194 122.9393 115.8174 121.2416 113.8842 116.8996 120.0228 117.4976 116.3547 117.923 113.6983 117.8161 120.1782 115.3767 113.8415 117.4406 120.2704 116.5993 116.5907 118.3669 113.9655 116.7012 120.5056 115.7855 121.7635 123.2146 115.0133 123.8785 117.7024 118.3331 122.8693 116.7447 120.3503 121.8493 118.6322 119.4817 117.3266 123.5145 119.1588 120.7133 119.8976 119.3891 123.3746 117.0336 119.5918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 4 4 4 4 4 4 4 29 29 21 21 22 22 25 25 26 26 6 6 9 9 14 14 17 17 14 14 16 16 1 1 15 15 15 15 30 30 2 2 17 17 16 16 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 10 11 10 11 10 11 12 13 12 13 12 13 14 29 14 29 14 29 21 22 23 24 25 26 27 28 6 15 6 15 23 24 23 24 27 28 27 28 16 17 16 17 1 19 1 19 18 30 18 30 20 31 20 31 2 20 2 20 3 19 3 19 3 18 3 4.467 -63.6846 131.0827 62.9312 -116.1918 175.6567 -54.3206 -128.8181 177.5936 103.0961 78.8532 4.3557 63.122 -117.3514 -174.7389 4.7878 -69.8182 109.7084 139.5683 -0.7008 -1.7989 -141.4693 131.9894 -9.3518 4.1305 -137.2232 11.8193 -167.1516 -167.6823 13.3468 -150.1566 -0.0068 1.3431 151.493 -149.5756 -0.0904 1.1036 150.5888 46.0106 -130.554 -135.0353 48.4002 5.5009 -176.7435 -177.9547 -0.1991 176.4425 -1.3375 -0.3173 -178.0974 178.4985 -1.3975 0.6094 -179.2867 -179.5044 0.4209 -1.7426 178.1826 -0.1352 179.9125 179.9444 -0.0079 179.5421 -0.5026 -0.5613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,19,15,16,18,20,14,1,2,3,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s17;s16;s3s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.997349 0.000000 5.972488 3.690921 0.000000 5.231767 7.487583 8.876836 0.000000 6.373141 7.376133 9.336926 1.482077 0.000000 3.785118 6.102334 7.119369 3.049017 3.435494 0.000000 5.810858 8.193699 9.393581 1.763935 2.750656 4.591046 0.000000 5.150213 8.781251 9.775026 1.747352 2.730964 3.312648 2.769822 0.000000 3.844080 6.088640 7.124762 1.784696 2.735256 2.288053 2.660257 2.885802 0.000000 7.304113 9.022907 10.557889 2.796359 3.148067 5.802288 1.496110 3.757295 3.979058 0.000000 6.740137 9.689186 10.780483 2.830847 3.693699 5.721708 1.495706 3.097333 4.014763 1.513425 0.000000 5.182341 8.943705 9.885670 2.830922 3.401824 2.955038 4.200446 1.493637 3.589605 5.164572 4.573815 0.000000 4.162489 8.931495 9.396100 2.874893 3.993615 3.183318 3.790131 1.492735 3.232209 5.000087 4.123526 1.515262 0.000000 3.336779 5.474042 6.404022 2.791450 3.405531 1.215540 4.013585 3.493156 1.394791 5.300295 5.303631 3.625958 3.460129 0.000000 3.072596 4.338556 4.896390 4.127930 4.689266 2.398574 5.049048 4.936604 2.443891 6.331822 6.419726 5.069776 4.742683 1.508231 0.000000 2.109976 4.887404 4.329129 5.068206 5.867065 3.297673 5.789782 5.605951 3.343162 7.176849 7.052209 5.701051 5.079798 2.544441 1.394937 0.000000 4.387926 3.004785 4.401119 4.806795 5.012900 3.247004 5.700669 5.902026 3.263088 6.790595 7.161931 6.055686 5.938206 2.493164 1.401417 2.418025 0.000000 4.893868 2.104786 3.093991 6.145007 6.379260 4.519347 6.888134 7.228267 4.525321 7.967253 8.352829 7.371514 7.155680 3.784791 2.420405 2.784315 1.398355 0.000000 3.026444 4.403008 3.004880 6.353718 7.072573 4.557298 6.964999 6.988562 4.587396 8.301933 8.260795 7.081798 6.460018 3.822553 2.425408 1.393925 2.803949 2.422671 0.000000 4.350465 3.092632 2.107311 6.804890 7.281763 5.047625 7.441302 7.692391 5.061628 8.647255 8.840657 7.810337 7.374925 4.298089 2.790956 2.409067 2.417673 1.390747 1.399971 0.000000 7.787711 9.058838 10.603335 3.663151 3.968639 6.541853 2.193071 4.767766 4.532103 1.096619 2.273215 6.188878 5.925361 5.889305 6.730556 7.537849 7.069475 8.130839 8.545099 8.804861 0.000000 7.940247 9.204944 11.052709 2.967324 2.805318 5.927903 2.274600 3.922908 4.392035 1.097135 2.282660 5.175585 5.326799 5.588142 6.712602 7.698361 7.060941 8.295570 8.847172 9.104616 1.805350 0.000000 7.017936 10.324291 11.425491 3.027165 3.796863 5.793479 2.275385 2.738872 4.451860 2.280828 1.096024 4.094026 3.797727 5.597518 6.860692 7.497944 7.679052 8.937442 8.783133 9.427181 3.190574 2.645573 0.000000 6.848141 10.177052 10.980366 3.706902 4.711685 6.415573 2.190068 3.859474 4.583320 2.272285 1.096619 5.323345 4.610544 5.891696 6.869907 7.327975 7.674276 8.771573 8.472198 9.127582 2.618447 3.192917 1.805734 0.000000 6.138282 9.943716 10.941556 3.664574 4.036628 3.948086 4.912112 2.192471 4.644577 5.677587 5.018358 1.095532 2.278156 4.701170 6.143989 6.763212 7.098199 8.420202 8.137838 8.872972 6.750769 5.569157 4.326480 5.776647 0.000000 5.085445 8.218533 9.309514 3.039369 3.318357 2.220104 4.663487 2.274254 3.484366 5.652201 5.298026 1.101804 2.275712 3.158162 4.553745 5.295808 5.421483 6.729926 6.628059 7.244303 6.631306 5.586026 4.946077 6.103212 1.814332 0.000000 3.071244 8.207032 8.397865 3.118806 4.317440 2.718949 4.019349 2.275532 2.828844 5.398333 4.620983 2.273284 1.096594 2.830222 3.909152 4.068917 5.203720 6.325945 5.430271 6.418034 6.210197 5.833447 4.521994 5.006678 3.185755 2.616806 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03648 0.96741 0.95426 0.87622 1.01117 0.64705 0.54261 0.75550 0.02169 0.01927 0.02377 1.03739 0.96908 0.96993 0.85790 1.00411 0.65976 0.52065 0.74860 0.01927 0.01016 0.01919 1.03741 0.96758 0.71223 1.07112 1.04831 0.28917 0.82580 0.81271 0.00677 0.02020 0.02126 0.74220 1.22738 0.95313 1.02809 1.02583 0.22245 1.82845 1.83275 1.83277 0.16622 0.16494 0.16478 0.54976 0.59565 0.59605 0.34956 0.21445 0.17269 1.13252 0.85913 0.95609 1.00338 1.18774 1.11219 1.09734 0.44855 0.40202 0.37110 1.13244 0.85921 0.97190 0.84961 1.26655 1.06530 1.08076 0.37012 0.33810 0.24815 1.15974 0.83039 0.85453 0.90033 1.00029 0.93109 1.00831 0.28070 0.20071 0.30501 1.15969 0.83044 0.85023 0.90396 1.10378 0.88020 0.97019 0.40324 0.09027 0.23080 1.15929 0.83101 0.81478 0.83071 0.97995 1.09379 1.01143 0.30654 0.40589 0.30154 1.17430 0.81433 0.75191 0.59261 0.83904 0.83587 0.96632 0.11315 0.06706 0.23818 1.17430 0.81434 0.75292 0.59094 0.80442 0.88652 0.94933 0.09625 0.11387 0.20501 1.17431 0.81430 0.75380 0.60450 0.98869 0.79662 0.85155 0.22223 0.10620 0.07616 1.17430 0.81431 0.75375 0.59970 0.97672 0.77091 0.89545 0.21517 0.07205 0.10296 1.17446 0.81386 0.78859 0.26683 0.90907 0.77957 0.82909 0.07242 0.12533 0.09876 1.17429 0.81382 0.75663 0.38284 0.90967 0.88296 0.83702 -0.02117 -0.18792 0.02700 1.17445 0.81383 0.73779 0.75262 0.89132 0.83221 0.83781 0.13856 0.12316 0.23391 1.17437 0.81392 0.75663 0.53157 0.90051 0.89523 0.82688 -0.02759 0.18887 0.21079 1.17445 0.81394 0.73970 0.69370 0.89407 0.83471 0.83579 0.04403 0.07739 0.17921 1.17437 0.81397 0.75930 0.48354 0.90201 0.89297 0.83100 -0.11458 0.15050 0.19374 1.17447 0.81394 0.74203 0.69321 0.81352 0.89706 0.84885 0.07126 0.07042 0.17783 0.51406 0.24661 0.50749 0.21981 0.50789 0.22225 0.51429 0.24854 0.51479 0.25050 0.50110 0.20189 0.50952 0.23697 0.51429 0.24716 0.47448 0.14991 0.50789 0.20227 0.50882 0.20655 0.4626 1.1563 -4.0085 4.1975 -154.1550 -162.3799 -171.4108 4.7468 -7.9591 1.7190 8.4936 0.2686 -8.7622 4.7468 -7.9591 1.7190 385.9913 -18.6521 -25.6477 137.3118 2.8429 -39.1765 136.5302 -3.7369 -28.3753 39.5685 -12032.1000 -2892.1385 -1369.1270 242.0148 315.1593 262.6607 236.9248 306.1524 272.8386 -2479.7535 -2316.1644 -708.0862 85.2864 18.9636 119.9029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,19,15,16,18,20,14,1,2,3,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s17;s16;s3s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.125100 0.000000 6.036353 3.777957 0.000000 5.896825 7.135964 8.972339 0.000000 6.766132 7.354341 9.505156 1.596857 0.000000 3.365411 6.543413 7.257284 3.077280 3.515425 0.000000 6.937311 7.232514 9.366948 1.791373 2.891963 4.606440 0.000000 5.834259 8.612371 9.965405 1.763150 2.831633 3.450051 2.773997 0.000000 4.582921 5.686042 7.209369 1.801812 2.872336 2.320117 2.614518 2.943633 0.000000 8.259532 7.399624 10.040760 2.824887 3.202944 5.708070 1.525319 4.009473 3.730627 0.000000 8.287193 8.570510 10.857712 2.837453 3.542837 5.867500 1.515284 3.314768 4.077894 1.514620 0.000000 5.481425 9.276917 10.259740 2.867133 3.469424 3.218580 4.231758 1.511181 3.741137 5.407868 4.768505 0.000000 4.867487 8.891971 9.662837 2.912167 4.098475 3.318826 3.837415 1.509680 3.327594 5.256003 4.534334 1.521401 0.000000 3.473354 5.533973 6.498664 2.809958 3.522206 1.266240 3.974284 3.600200 1.388644 5.060172 5.394986 3.868092 3.592745 0.000000 3.151987 4.422203 4.990596 4.151811 4.817580 2.445324 4.987045 5.033606 2.446018 5.964085 6.486538 5.318625 4.875462 1.510323 0.000000 2.148099 4.978444 4.406371 5.332376 6.074687 3.121707 6.185381 5.909210 3.662067 7.275431 7.672931 5.971553 5.412720 2.585085 1.418714 0.000000 4.464690 3.060294 4.461870 4.599462 5.071635 3.554053 5.139522 5.836631 2.943533 5.809087 6.628828 6.338314 5.946519 2.507404 1.418960 2.436599 0.000000 4.983378 2.142673 3.151180 5.997338 6.444874 4.792254 6.405066 7.214855 4.317935 6.990433 7.883600 7.689202 7.229511 3.827207 2.474729 2.838113 1.412597 0.000000 3.055163 4.472782 3.058033 6.570071 7.258403 4.470085 7.264938 7.264918 4.826739 8.246479 8.774766 7.380583 6.784657 3.866122 2.455067 1.411168 2.805368 2.449781 0.000000 4.411366 3.154747 2.140943 6.860486 7.425396 5.163222 7.370392 7.841217 5.100697 8.133409 8.878502 8.143955 7.591667 4.359234 2.852028 2.458443 2.440162 1.417127 1.417484 0.000000 8.685777 7.091557 9.883130 3.698033 4.149474 6.375025 2.207585 4.924939 4.218335 1.093626 2.268845 6.357244 6.044354 5.559157 6.235381 7.531019 5.887342 6.920736 8.361043 8.104460 0.000000 8.507426 7.410252 10.213076 2.891043 2.680744 5.660475 2.245853 4.232532 3.949085 1.096936 2.243114 5.465444 5.601381 5.140835 6.096322 7.467876 5.885034 7.088111 8.447522 8.293037 1.861287 0.000000 8.573697 9.293575 11.540904 2.933840 3.338973 5.949409 2.247873 3.091549 4.505700 2.246054 1.096060 4.381995 4.445491 5.702289 6.949849 8.125147 7.204702 8.526507 9.312915 9.501055 3.170248 2.532654 0.000000 8.731007 9.085059 11.274760 3.714531 4.600887 6.619597 2.196540 3.934500 4.740378 2.270701 1.093800 5.402873 4.934622 6.077759 7.077907 8.183053 7.227957 8.414692 9.241960 9.356367 2.611654 3.172934 1.850767 0.000000 6.405594 10.332124 11.342714 3.685137 4.084764 4.244187 4.906249 2.194529 4.779400 5.964208 5.149043 1.093692 2.277796 4.952272 6.407245 7.033580 7.416471 8.774076 8.444489 9.230232 6.965380 5.982224 4.565413 5.734981 0.000000 5.006545 8.807533 9.709189 3.003994 3.301252 2.480795 4.640646 2.238209 3.599584 5.747757 5.371381 1.095496 2.237696 3.393609 4.816718 5.441445 5.859828 7.184280 6.838857 7.607358 6.683433 5.662214 5.030530 6.119300 1.862493 0.000000 3.818095 8.141931 8.650048 3.092062 4.343309 2.697294 4.055353 2.248028 2.872467 5.529164 5.042496 2.239504 1.096281 2.865474 3.981407 4.380268 5.152976 6.362191 5.739154 6.609154 6.205751 5.894683 5.135490 5.444237 3.166644 2.504579 0.000000 5.480898 9.728837 10.396258 3.746448 4.991385 4.374679 4.311114 2.194947 4.218043 5.726076 4.771573 2.280660 1.094034 4.579226 5.765071 6.201948 6.831958 8.069579 7.530241 8.376202 6.467389 6.196612 4.672414 4.954798 2.628069 3.169777 1.855317 0.000000 4.952614 5.236325 6.901939 2.430607 3.570046 3.235070 2.510163 3.594664 1.025572 3.546696 4.022031 4.583967 3.942471 2.111255 2.618401 3.805828 2.790797 4.031839 4.780470 4.883305 3.778701 3.962365 4.675728 4.526130 5.595321 4.563076 3.456322 4.675315 0.000000 5.319646 3.085267 5.322320 4.102895 4.403396 3.732902 4.527097 5.570926 2.691168 4.974699 5.952557 6.228517 5.956515 2.672266 2.167724 3.424354 1.094289 2.171268 3.899344 3.431271 5.032657 4.961172 6.531785 6.614691 7.267983 5.799631 5.324234 6.862041 2.500752 0.000000 3.079705 5.327816 3.078612 7.483741 8.214588 5.209951 8.202472 8.021137 5.766645 9.250818 9.700426 8.021204 7.379434 4.753473 3.443345 2.172882 3.897701 3.436618 1.092372 2.173079 9.372597 9.482344 10.224393 10.126172 9.053533 7.478316 6.299998 8.053996 5.740835 4.991713 0.000000 0.1491726 0.0695044 0.0491542 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10296 NPrTT= 50177 LenC2= 9281 LenP2D= 28965. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 6.43D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1114.36334347044 -1113.89275980316 0.470583667285 -1114.57383712220 -0.681077319045 -1114.74887517533 -0.175038053134 -1114.80723410802 -0.058358932690 -1114.81549802245 -0.008263914421 -1114.81675534124 -0.001257318798 -1114.81714749777 -0.000392156526 -1114.81717072156 -0.000023223790 -1114.81718244500 -0.000011723438 -1114.81718369868 -0.000001253684 -1114.81718404052 -0.000000341835 -1114.81718407624 -0.000000035724 -1114.81718408078 -0.000000004538 -1114.81718408147 -0.000000000696 -1114.81718408153 -0.000000000055 -1114.81718408155 -0.000000000017 -1114.81718408 17 1.087373587353e+03 -5.736277216210e+03 1.966157654425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185301. IVT= 184275 IEndB= 184275 NGot= 939524096 MDV= 567745131 LenX= 567745131 LenY= 567690401 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.81996364e-01 4.54940096e-01 -1.57705701e+00 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 53 53 53 15 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006093132 0.010237648 -0.005693962 -0.006665404 -0.010372970 0.005726108 -0.012419278 0.002029667 -0.003064639 -0.007802800 0.066097992 -0.080652391 0.008363216 -0.076557445 0.092870719 0.023426853 0.028909708 0.057586565 -0.005297921 0.004855868 0.001212010 -0.000061666 -0.001879215 -0.000421924 -0.014405267 -0.000357942 -0.012426218 0.003818103 -0.015836622 -0.007069116 0.011098619 0.001284479 -0.013835035 0.006154281 0.009699542 0.016814589 0.003246847 0.014482944 -0.005039889 -0.018780706 -0.029896036 -0.052175536 0.012087688 -0.005524576 0.002037774 0.001223601 0.005581824 -0.002986453 0.006768581 -0.004909073 0.004294926 -0.000808998 -0.013099053 0.008714172 -0.004453130 0.011013267 -0.007526819 -0.011334986 0.007270899 -0.006589616 -0.001124875 0.003055685 -0.002535457 -0.000122562 0.008065678 0.004476128 -0.004368449 -0.001323017 0.008231337 -0.003133144 -0.002523754 -0.000712207 0.003008336 0.000143310 -0.004707358 -0.001737291 -0.003013004 -0.009747348 -0.002048621 -0.006748970 0.003955361 0.003292624 -0.001135529 0.001409413 0.005858199 0.001348533 0.007734415 -0.001036529 0.002051422 -0.001749630 0.001161546 -0.002951259 0.001870079 0.092870719 0.020193287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.84396401835 -1114.84409013634 -0.000126117993 -1114.84408560464 0.000004531701 -1114.84409162164 -0.000006016996 -1114.84409170205 -0.000000080409 -1114.84409182917 -0.000000127124 -1114.84409183850 -0.000000009325 -1114.84409183869 -0.000000000189 -1114.84409183884 -0.000000000149 -1114.84409183880 0.000000000037 -1114.84409184 10 1.086367584459e+03 -5.687544514967e+03 1.942499713621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185301. IVT= 184275 IEndB= 184275 NGot= 939524096 MDV= 567745131 LenX= 567745131 LenY= 567690401 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.492763 -18.767060 -18.738935 -14.048773 -14.031283 -14.031189 -10.037987 -9.993360 -9.990484 -9.988889 -9.965763 -9.957491 -9.956059 -9.949983 -9.949637 -9.949159 -9.943711 -6.463505 -4.680304 -4.679467 -4.678743 -0.979885 -0.919851 -0.892553 -0.871601 -0.850467 -0.832857 -0.750525 -0.738672 -0.685456 -0.673208 -0.661612 -0.637645 -0.613482 -0.598163 -0.584653 -0.573653 -0.570443 -0.545650 -0.528833 -0.502270 -0.479130 -0.475011 -0.467711 -0.449140 -0.440617 -0.434148 -0.424884 -0.391190 -0.388522 -0.378961 -0.373749 -0.368096 -0.352102 -0.350463 -0.346248 -0.339747 -0.332184 -0.330561 -0.315471 -0.310302 -0.306783 -0.290930 -0.275904 -0.271744 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49276 -18.76706 -18.73893 -14.04877 -14.03128 -14.03119 -10.03799 -9.99336 -9.99048 -9.98889 -9.96576 -9.95749 -9.95606 -9.94998 -9.94964 -9.94916 -9.94371 -6.46351 -4.68030 -4.67947 -4.67874 -0.97988 -0.91985 -0.89255 -0.87160 -0.85047 -0.83286 -0.75052 -0.73867 -0.68546 -0.67321 -0.66161 -0.63765 -0.61348 -0.59816 -0.58465 -0.57365 -0.57044 -0.54565 -0.52883 -0.50227 -0.47913 -0.47501 -0.46771 -0.44914 -0.44062 -0.43415 -0.42488 -0.39119 -0.38852 -0.37896 -0.37375 -0.36810 -0.35210 -0.35046 -0.34625 -0.33975 -0.33218 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4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03726 0.96519 1.03124 0.73099 1.06297 0.76196 0.35186 0.84013 0.03127 0.01341 0.02579 1.03815 0.96742 1.03004 0.73419 1.05890 0.75725 0.34983 0.84178 0.02196 0.00401 0.02416 1.03817 0.96607 0.69067 1.08156 1.05045 0.28166 0.82924 0.82931 0.00454 0.01971 0.02299 0.74225 1.22731 0.95426 1.02689 1.02927 0.29055 1.82711 1.83123 1.83117 0.16678 0.16528 0.16457 0.52540 0.57841 0.58668 0.33887 0.26538 0.15932 1.13273 0.85902 0.96665 1.01079 1.18233 1.11778 1.00906 0.46485 0.45042 0.37787 1.13253 0.85913 0.97419 0.87727 1.25808 1.06114 1.05167 0.39248 0.33543 0.28440 1.15988 0.83027 0.86420 0.92316 0.97265 0.90250 1.01519 0.27216 0.17473 0.36108 1.15976 0.83039 0.85477 0.91315 1.07140 0.86877 0.98430 0.38305 0.10458 0.25546 1.15928 0.83103 0.81254 0.84606 0.97599 1.08540 1.02513 0.31956 0.38879 0.31571 1.17434 0.81429 0.75310 0.60813 0.87146 0.77444 0.98322 0.11717 0.06410 0.25859 1.17434 0.81433 0.75516 0.59443 0.81320 0.84193 0.97463 0.07066 0.11155 0.21347 1.17435 0.81429 0.75680 0.60730 0.98206 0.77518 0.86828 0.22337 0.10244 0.08405 1.17434 0.81430 0.75565 0.61036 0.97051 0.75606 0.90205 0.21429 0.07988 0.10404 1.17452 0.81394 0.78795 0.25982 0.89822 0.78511 0.80494 0.06353 0.11230 0.08704 1.17434 0.81387 0.75443 0.44145 0.89803 0.90504 0.80384 -0.03111 -0.36962 0.19772 1.17453 0.81383 0.73800 0.77254 0.90294 0.81720 0.80013 0.16700 0.05534 0.27310 1.17440 0.81393 0.75610 0.54100 0.90635 0.93605 0.76708 0.04865 0.12251 0.20905 1.17452 0.81396 0.73981 0.70908 0.90082 0.81182 0.81539 0.02845 0.03837 0.26150 1.17441 0.81400 0.76083 0.49611 0.90597 0.92949 0.77449 -0.05815 0.09326 0.19016 1.17455 0.81396 0.74469 0.69767 0.79600 0.91810 0.80442 0.07996 0.01214 0.26041 0.51408 0.23511 0.50627 0.20890 0.50995 0.22727 0.51363 0.23715 0.51414 0.23915 0.50514 0.19959 0.51071 0.22456 0.51336 0.23720 0.47973 0.14395 0.51015 0.19648 0.51029 0.20621 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I I I P O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.147939 0.172302 0.185631 1.289288 -0.571494 -0.226330 -0.475825 -0.425638 -0.759470 -0.418840 -0.363690 -0.388115 -0.381480 0.212621 0.412021 -0.514595 -0.275126 -0.293718 -0.080564 -0.301906 0.250814 0.284831 0.262777 0.249223 0.246719 0.295268 0.264728 0.249436 0.376325 0.293370 0.283501 0.00000 2.16390028e-03 8.33839687e-02 -1.75272310e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0055 0.2119 -4.4550 4.4600 -154.9827 -154.5602 -177.9969 2.8983 -7.9427 5.4531 7.5306 7.9531 -15.4837 2.8983 -7.9427 5.4531 366.6888 -23.8593 -30.9123 138.6854 12.3034 -39.4600 132.5595 -3.9746 -26.1102 25.4128 -11635.3392 -3890.1839 -780.1162 90.1445 -75.2333 150.4618 -252.0335 -139.5016 -279.1786 -2596.8352 -2256.4517 -850.8963 2.5622 -70.3475 46.3901 0 -1114.8440918 9.647E-9 4.08E-5 5.598807,5.9129165,-11.5117235,2.1548167,-5.9051804,4.0542518 C01 [X(C11H11I3N3O2P1)] 0.0021639 0.083384 -1.7527231 @ 0.000001491 0.000000502 0.000020192 0.000002555 -0.000006491 -0.000007060 -0.000002835 0.000003599 0.000002850 0.000047398 0.000037245 0.000089311 0.000027774 -0.000011400 0.000004634 -0.000016377 -0.000017709 -0.000027916 -0.000151822 0.000099154 -0.000222468 -0.000087251 0.000051056 0.000100503 0.000049045 0.000029107 -0.000006525 0.000056626 -0.000092877 0.000045146 0.000065720 -0.000013794 0.000059083 0.000009269 -0.000024182 -0.000048782 0.000006531 -0.000055466 -0.000000695 0.000023515 -0.000003189 0.000018271 -0.000025370 0.000026831 0.000009986 -0.000002067 -0.000039670 -0.000013762 0.000009492 0.000002621 0.000007105 -0.000001494 0.000007369 0.000000432 0.000000219 0.000001048 0.000003791 0.000007916 0.000004299 -0.000002428 0.000001220 0.000012698 -0.000008741 -0.000014393 -0.000004809 -0.000009393 0.000003130 0.000001467 -0.000015956 -0.000005387 0.000000747 -0.000008849 0.000000169 -0.000013064 0.000011049 0.000003706 -0.000013031 0.000011032 0.000002995 0.000009697 -0.000007433 -0.000003113 0.000010950 0.000004585 -0.000003468 0.000001400 -0.000004652 -0.000007262 -0.000003022 -0.000002228 0.000002065 -0.000001087 -0.000001083 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,19,15,16,18,20,14,1,2,3,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s17;s16;s3s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000199403 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H11I3N3O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 617.8237710000004 0 1 AuxInfo=1/0/N:10,11,12,13,17,19,15,16,18,20,14,1,2,3,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s17;s16;s3s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2426.inp" -scrdir="/scratch/" chk=000199403-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 000199403 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 31 127 127 127 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000372 0.000109 0.099900 0.030927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.642426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.8332157831 233 521 233 75 75 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,19,15,16,18,20,14,1,2,3,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s17;s16;s3s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.125100 0.000000 6.036353 3.777957 0.000000 5.896824 7.135964 8.972338 0.000000 6.766132 7.354341 9.505157 1.596857 0.000000 3.365411 6.543413 7.257284 3.077279 3.515425 0.000000 6.937311 7.232515 9.366948 1.791373 2.891962 4.606439 0.000000 5.834259 8.612371 9.965405 1.763150 2.831633 3.450051 2.773997 0.000000 4.582921 5.686042 7.209369 1.801811 2.872336 2.320116 2.614518 2.943633 0.000000 8.259532 7.399624 10.040760 2.824887 3.202943 5.708069 1.525318 4.009472 3.730627 0.000000 8.287193 8.570510 10.857712 2.837453 3.542836 5.867499 1.515284 3.314768 4.077893 1.514620 0.000000 5.481424 9.276918 10.259740 2.867133 3.469424 3.218580 4.231758 1.511182 3.741137 5.407867 4.768505 0.000000 4.867487 8.891971 9.662837 2.912167 4.098474 3.318826 3.837415 1.509680 3.327593 5.256002 4.534333 1.521400 0.000000 3.473354 5.533973 6.498664 2.809957 3.522206 1.266240 3.974285 3.600200 1.388644 5.060172 5.394985 3.868093 3.592745 0.000000 3.151988 4.422203 4.990596 4.151811 4.817580 2.445324 4.987045 5.033605 2.446018 5.964085 6.486538 5.318625 4.875462 1.510322 0.000000 2.148100 4.978444 4.406370 5.332375 6.074687 3.121707 6.185381 5.909210 3.662066 7.275431 7.672930 5.971553 5.412720 2.585084 1.418713 0.000000 4.464690 3.060293 4.461870 4.599462 5.071635 3.554053 5.139523 5.836631 2.943534 5.809088 6.628828 6.338315 5.946520 2.507404 1.418960 2.436599 0.000000 4.983378 2.142673 3.151180 5.997338 6.444874 4.792254 6.405066 7.214855 4.317935 6.990433 7.883600 7.689203 7.229512 3.827207 2.474729 2.838113 1.412597 0.000000 3.055163 4.472782 3.058033 6.570071 7.258402 4.470085 7.264938 7.264917 4.826739 8.246478 8.774766 7.380583 6.784657 3.866121 2.455067 1.411168 2.805367 2.449781 0.000000 4.411366 3.154747 2.140943 6.860486 7.425395 5.163221 7.370391 7.841217 5.100697 8.133408 8.878501 8.143955 7.591668 4.359234 2.852028 2.458442 2.440161 1.417127 1.417484 0.000000 8.685777 7.091557 9.883130 3.698034 4.149474 6.375025 2.207584 4.924939 4.218335 1.093626 2.268845 6.357244 6.044354 5.559157 6.235381 7.531018 5.887342 6.920737 8.361043 8.104460 0.000000 8.507426 7.410252 10.213076 2.891044 2.680744 5.660475 2.245853 4.232532 3.949085 1.096936 2.243114 5.465445 5.601381 5.140835 6.096321 7.467875 5.885035 7.088110 8.447522 8.293036 1.861288 0.000000 8.573696 9.293574 11.540903 2.933840 3.338972 5.949408 2.247872 3.091549 4.505699 2.246053 1.096060 4.381995 4.445490 5.702288 6.949848 8.125146 7.204702 8.526507 9.312914 9.501054 3.170247 2.532654 0.000000 8.731007 9.085059 11.274760 3.714532 4.600887 6.619596 2.196540 3.934500 4.740378 2.270701 1.093801 5.402873 4.934622 6.077759 7.077907 8.183053 7.227957 8.414692 9.241959 9.356366 2.611653 3.172934 1.850767 0.000000 6.405594 10.332124 11.342714 3.685137 4.084764 4.244187 4.906249 2.194530 4.779400 5.964207 5.149043 1.093692 2.277795 4.952272 6.407245 7.033580 7.416472 8.774076 8.444489 9.230232 6.965380 5.982225 4.565413 5.734981 0.000000 5.006545 8.807533 9.709189 3.003993 3.301251 2.480795 4.640645 2.238208 3.599583 5.747755 5.371380 1.095496 2.237696 3.393609 4.816719 5.441445 5.859828 7.184280 6.838857 7.607358 6.683433 5.662213 5.030529 6.119300 1.862492 0.000000 3.818095 8.141931 8.650048 3.092062 4.343309 2.697294 4.055353 2.248028 2.872467 5.529163 5.042496 2.239504 1.096282 2.865474 3.981407 4.380267 5.152976 6.362191 5.739154 6.609154 6.205751 5.894684 5.135489 5.444238 3.166644 2.504579 0.000000 5.480898 9.728838 10.396258 3.746448 4.991385 4.374679 4.311115 2.194948 4.218043 5.726076 4.771573 2.280660 1.094035 4.579227 5.765071 6.201949 6.831959 8.069579 7.530241 8.376202 6.467389 6.196613 4.672414 4.954798 2.628069 3.169777 1.855318 0.000000 4.952615 5.236325 6.901938 2.430607 3.570046 3.235070 2.510163 3.594664 1.025573 3.546696 4.022031 4.583967 3.942472 2.111255 2.618401 3.805828 2.790798 4.031838 4.780470 4.883305 3.778701 3.962365 4.675727 4.526130 5.595321 4.563076 3.456323 4.675316 0.000000 5.319646 3.085268 5.322321 4.102895 4.403395 3.732901 4.527096 5.570925 2.691168 4.974699 5.952557 6.228517 5.956515 2.672265 2.167724 3.424353 1.094290 2.171269 3.899344 3.431271 5.032657 4.961172 6.531785 6.614691 7.267983 5.799630 5.324233 6.862041 2.500751 0.000000 3.079705 5.327815 3.078611 7.483740 8.214588 5.209951 8.202472 8.021137 5.766645 9.250818 9.700426 8.021204 7.379435 4.753473 3.443345 2.172882 3.897701 3.436618 1.092371 2.173078 9.372597 9.482344 10.224392 10.126172 9.053533 7.478316 6.299998 8.053996 5.740835 4.991713 0.000000 C11H11I3N3O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,19,15,16,18,20,14,1,2,3,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s17;s16;s3s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1491726 0.0695044 0.0491542 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= 10296 NPrTT= 50177 LenC2= 9281 LenP2D= 28965. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 6.43D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1114.38764422830 -1113.39185898316 0.995785245139 -1114.26527581408 -0.873416830919 -1114.70592386883 -0.440648054750 -1114.79868979810 -0.092765929269 -1114.83496052448 -0.036270726377 -1114.83937237913 -0.004411854649 -1114.84346868325 -0.004096304124 -1114.84395704132 -0.000488358067 -1114.84408408410 -0.000127042784 -1114.84410934354 -0.000025259442 -1114.84411352118 -0.000004177632 -1114.84411413629 -0.000000615111 -1114.84411418743 -0.000000051141 -1114.84411419126 -0.000000003830 -1114.84411419149 -0.000000000226 -1114.84411419153 -0.000000000046 -1114.84411419156 -0.000000000029 -1114.84411419 18 1.086366932742e+03 -5.687542630418e+03 1.942498367702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185677. IVT= 184651 IEndB= 184651 NGot= 402653184 MDV= 30873843 LenX= 30873843 LenY= 30819113 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652637 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378010612. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.23D-14 1.04D-09 XBig12= 5.78D+02 9.96D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.23D-14 1.04D-09 XBig12= 1.36D+02 1.73D+00. 93 vectors produced by pass 2 Test12= 1.23D-14 1.04D-09 XBig12= 1.01D+00 1.48D-01. 93 vectors produced by pass 3 Test12= 1.23D-14 1.04D-09 XBig12= 1.01D-03 2.95D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.04D-09 XBig12= 2.64D-07 3.70D-05. 16 vectors produced by pass 5 Test12= 1.23D-14 1.04D-09 XBig12= 4.17D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.04D-09 XBig12= 6.99D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.11D-15 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.345 29.517 289.383 8.392 -2.239 126.812 528.604 77.486 528.468 35.425 -10.732 250.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9453.400S Thu Nov 2 14:02:22 2017 -76.49277 -18.76706 -18.73896 -14.04877 -14.03130 -14.03120 -10.03799 -9.99338 -9.99050 -9.98891 -9.96577 -9.95750 -9.95607 -9.94999 -9.94964 -9.94917 -9.94372 -6.46351 -4.68031 -4.67948 -4.67875 -0.97989 -0.91986 -0.89256 -0.87161 -0.85047 -0.83287 -0.75054 -0.73869 -0.68546 -0.67322 -0.66163 -0.63766 -0.61349 -0.59817 -0.58466 -0.57366 -0.57045 -0.54566 -0.52884 -0.50228 -0.47914 -0.47502 -0.46772 -0.44914 -0.44063 -0.43416 -0.42489 -0.39120 -0.38853 -0.37899 -0.37376 -0.36811 -0.35210 -0.35048 -0.34625 -0.33975 -0.33220 -0.33057 -0.31548 -0.31032 -0.30679 -0.29094 -0.27592 -0.27177 -0.26088 -0.25608 -0.25092 -0.24236 -0.24065 -0.23546 -0.23027 -0.22737 -0.22382 -0.21701 -0.11146 -0.10269 -0.08728 -0.08438 -0.06316 -0.04229 -0.03165 0.00214 0.01067 0.01425 0.02542 0.02730 0.03043 0.03563 0.03700 0.03916 0.04704 0.05047 0.05666 0.06010 0.06082 0.06713 0.07690 0.09523 0.10152 0.11043 0.11646 0.12030 0.12526 0.13351 0.14730 0.15680 0.16097 0.17667 0.17978 0.19639 0.19912 0.20274 0.20898 0.22192 0.23515 0.23842 0.24615 0.25399 0.25598 0.26040 0.26943 0.27465 0.28802 0.29169 0.29931 0.31376 0.32345 0.33141 0.33276 0.33695 0.34020 0.34620 0.35733 0.35895 0.36780 0.37566 0.37912 0.38515 0.38769 0.39137 0.39480 0.40466 0.41248 0.42102 0.43777 0.44264 0.45398 0.45742 0.47336 0.47468 0.49515 0.50155 0.51409 0.52431 0.54147 0.55685 0.58422 0.59514 0.59870 0.61195 0.61788 0.62577 0.67490 0.68552 0.70420 0.71323 0.72199 0.73220 0.76474 0.77233 0.78644 0.79200 0.79706 0.81143 0.82983 0.84379 0.86167 0.87593 0.89131 0.89780 0.90943 0.92602 0.95046 0.96033 0.98507 0.99114 1.00099 1.01370 1.06282 1.08399 1.09138 1.10145 1.10381 1.13888 1.14674 1.16593 1.20687 1.22097 1.22941 1.24471 1.27882 1.28804 1.29883 1.34517 1.37532 1.44664 1.63093 1.71272 4.69594 4.71707 4.77671 6.26595 12.32941 13.56659 14.00714 22.24329 22.43206 22.44470 22.46449 22.53702 22.56119 22.57480 22.58026 22.62828 22.65193 22.75942 31.43825 31.45837 31.50896 41.52150 41.55071 166.63610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I I I P O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.147920 0.172286 0.185560 1.288976 -0.571337 -0.226302 -0.475714 -0.425530 -0.759406 -0.419130 -0.363538 -0.388218 -0.381593 0.212527 0.412340 -0.514743 -0.275284 -0.293742 -0.080579 -0.301822 0.250873 0.284924 0.262746 0.249225 0.246731 0.295328 0.264806 0.249445 0.376317 0.293403 0.283530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I I P O O N N N C C C C C C C C C C C 0.147920 0.172286 0.185560 1.288976 -0.571337 -0.226302 -0.475714 -0.425530 -0.383089 0.116668 0.148433 0.153841 0.132659 0.212527 0.412340 -0.514743 0.018119 -0.293742 0.202951 -0.301822 0.00000 -6.53589104e-02 -1.33744396e-01 -1.74812291e+00 3.34344946e+02 2.95166328e+01 2.89382710e+02 8.39202957e+00 -2.23860292e+00 1.26812071e+02 -2.5087 0.0001 0.0009 0.0011 2.6153 4.7961 17.6047 20.5965 24.6647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5466 20.5818 24.6607 41.6878 49.5530 61.0303 84.3030 87.0602 96.4045 99.7272 115.0886 123.2457 140.3609 153.6111 162.0042 185.4529 192.5510 203.0669 252.1907 262.7826 291.7473 315.7374 346.1381 350.3984 372.5558 400.1336 430.0417 455.4648 477.8944 513.7263 586.3745 588.5820 632.9860 647.1381 676.0308 708.8632 734.1644 767.4960 785.6981 803.9983 810.0269 817.2171 847.3890 887.5323 890.1767 896.5792 914.6371 992.7166 1000.6677 1001.9132 1030.9284 1076.2381 1082.0982 1091.1955 1108.8772 1111.3179 1116.2107 1122.5932 1133.2388 1149.9827 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