Gaussian 09 GINC-KIMIK2025 CBGUSER 000054472 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 375.05456999999984 0 1 AuxInfo=1/0/N:20,18,19,15,16,9,14,10,11,12,13,17,8,1,6,7,2,3,4,5/E:(2,3)(4,5)(10,11)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IOO1O1O1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s3s6s8;s4s7s8;s1s11;s10;s10;s5s6s7;s15;s16;s18s19;s9;s9;s11;s14;s14;s6;s7;s15;s16;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10307.inp" -scrdir="/scratch/" chk=000054472.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 000054472 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 33 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 18 18 19 19 20 14 11 30 12 13 17 12 17 26 13 17 27 9 10 12 13 11 21 22 15 16 14 23 24 25 18 28 19 29 20 31 20 32 33 2.1541 1.4272 0.9724 1.2328 1.2329 1.2324 1.3833 1.3862 1.0163 1.3832 1.3863 1.0162 1.5352 1.503 1.5313 1.5312 1.5289 1.0988 1.1002 1.3892 1.3893 1.5318 1.0958 1.0962 1.0953 1.3949 1.0857 1.3948 1.0824 1.3947 1.0861 1.395 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 12 12 17 13 13 17 9 9 9 10 10 12 8 8 8 11 11 21 8 8 15 2 2 2 9 9 14 3 3 6 4 4 7 1 1 1 11 11 24 10 10 18 10 10 19 5 5 6 15 15 20 16 16 20 18 18 19 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 17 26 26 17 27 27 10 12 13 12 13 13 11 21 22 21 22 22 15 16 16 9 14 23 14 23 23 6 8 8 7 8 8 11 24 25 24 25 25 18 28 28 19 29 29 6 7 7 20 31 31 20 32 32 19 33 33 107.3761 127.564 116.2275 116.1768 127.5647 116.2255 116.1736 108.7555 107.2166 107.2163 108.7414 108.7533 115.9588 111.9403 112.1148 110.7656 106.4551 106.7409 108.5631 119.5771 119.5994 120.8235 108.3997 109.3399 107.8822 110.1978 110.9148 110.047 121.8247 122.071 116.0806 121.839 122.0641 116.0729 110.9068 107.6459 109.1714 110.3385 110.5725 108.1135 119.589 121.74 118.6707 119.5785 125.7249 114.696 122.3062 122.3138 115.3712 120.0012 120.015 119.9838 120.0076 120.0977 119.8947 120.0003 119.999 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 30 30 30 17 17 26 26 12 12 26 26 17 17 27 27 13 13 27 27 10 10 10 12 12 12 13 13 13 9 9 12 12 13 13 9 9 10 10 13 13 9 9 10 10 12 12 8 8 8 21 21 21 22 22 22 8 8 16 16 8 8 15 15 2 2 2 9 9 9 23 23 23 10 10 28 28 10 10 29 29 15 15 31 31 16 16 32 32 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 14 23 3 8 3 8 5 7 5 7 4 8 4 8 5 6 5 6 11 21 22 11 21 22 11 21 22 15 16 15 16 15 16 3 6 3 6 3 6 4 7 4 7 4 7 2 14 23 2 14 23 2 14 23 18 28 18 28 19 29 19 29 1 24 25 1 24 25 1 24 25 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 -178.6073 -58.4499 61.2181 -175.7383 6.0007 2.1206 -176.1404 -179.7049 1.3533 2.4353 -176.5065 175.523 -6.2242 -2.1916 176.0612 179.8289 -1.2293 -2.4555 176.4863 178.0876 -62.3534 59.0852 60.6713 -179.7696 -58.3311 -64.4823 55.0767 176.5153 -176.4454 3.5337 -60.0033 119.9758 67.1063 -112.9146 49.2316 -132.512 -68.1938 110.0625 168.9338 -12.8098 -49.1409 132.6106 68.2906 -109.9579 -168.8432 12.9082 -57.7587 -177.3796 60.5065 179.41 59.7891 -62.3248 63.5943 -56.0266 -178.1405 179.9932 -0.2268 0.0144 179.7944 -179.9798 0.3048 -0.001 -179.7164 61.3006 -57.887 -177.4435 -179.6503 61.1621 -58.3945 -57.0251 -176.2127 64.2307 -0.0229 179.9394 -179.8096 0.1526 -0.0039 -179.9248 179.7418 -0.1791 0.0181 179.9734 -179.9441 0.0112 -0.0047 -179.96 179.9163 -0.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 9812 LenP2D= 32509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 7.10D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00272 0.00420 0.00750 0.00800 0.01221 0.01499 0.01653 0.01831 0.01906 0.01912 0.02136 0.02150 0.02158 0.02160 0.02165 0.02186 0.02219 0.02236 0.02412 0.03240 0.03367 0.04082 0.04725 0.04894 0.05055 0.05416 0.05625 0.05900 0.07322 0.07833 0.08323 0.09612 0.11675 0.12379 0.14987 0.15708 0.15712 0.15854 0.15948 0.15978 0.16001 0.16008 0.16023 0.16221 0.17027 0.17905 0.19221 0.20089 0.21774 0.22058 0.22386 0.22925 0.23441 0.23643 0.24673 0.24966 0.25076 0.25935 0.27734 0.28813 0.29509 0.29671 0.32269 0.33688 0.33846 0.34053 0.34137 0.34211 0.35137 0.35219 0.35255 0.35275 0.35607 0.38244 0.39828 0.42358 0.42611 0.43449 0.44267 0.44955 0.44962 0.45484 0.46322 0.46619 0.47678 0.48138 0.48734 0.51679 0.53611 0.87012 0.89792 0.89922 RFO step: Lambda=-2.81912032D-07. 1 2 0.00107240 0.00000082 0.00000069 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4.20987 2.78370 1.87631 2.37531 2.38018 2.37319 2.65256 2.65023 1.93662 2.64951 2.65800 1.93718 2.95004 2.96041 2.92458 2.90604 2.93417 2.08274 2.08770 2.68008 2.68367 2.89199 2.09299 2.07983 2.08004 2.67067 2.06761 2.66716 2.06923 2.66843 2.07032 2.67090 2.07032 2.07010 1.90302 2.22034 2.03808 2.01819 2.21778 2.04150 2.01602 1.89961 1.90150 1.90884 1.87292 1.90941 1.97021 1.97160 1.89992 1.86396 1.89679 1.93395 1.89606 2.12439 2.08269 2.07495 1.86156 1.95010 1.90401 1.91316 1.90534 1.92811 2.09678 2.14992 2.03301 2.09800 2.14462 2.03833 1.94476 1.82651 1.82626 1.95154 1.96157 1.94478 2.10153 2.10600 2.07550 2.10256 2.09324 2.08732 2.14753 2.14019 1.99527 2.10286 2.08392 2.09640 2.10203 2.08445 2.09671 2.08240 2.09995 2.10084 3.13725 -1.05556 1.08141 -2.98048 0.24786 0.03209 -3.02276 3.09087 -0.02962 0.07704 -3.04345 2.95817 -0.25326 -0.04195 3.02981 -3.08922 0.03136 -0.08733 3.03326 -2.90521 -0.79658 1.24752 1.34093 -2.83363 -0.78952 -0.82004 1.28858 -2.95050 1.85010 -1.23929 -2.37786 0.81594 -0.23471 2.95908 0.67702 -2.55421 -1.37698 1.67497 2.80113 -0.43010 -0.66060 2.55286 1.41852 -1.65121 -2.78056 0.43290 -0.52913 -2.64322 1.52583 -2.63953 1.52957 -0.58457 1.56154 -0.55254 -2.66668 -3.10042 0.02197 -0.01080 3.11159 3.09778 -0.05633 0.00690 3.13597 1.15082 -0.88646 -3.08892 -3.07263 1.17328 -1.02918 -0.97230 -3.00958 1.07115 0.00731 -3.13866 -3.11541 0.02180 0.00055 3.13907 -3.12856 0.00996 0.00026 3.14113 -3.13692 0.00395 -0.00417 3.13814 3.14052 -0.00035 -0.00002 -0.00005 -0.00003 0.00006 -0.00002 0.00006 -0.00007 0.00000 0.00001 -0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00002 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00004 -0.00002 0.00002 0.00007 -0.00005 -0.00002 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00004 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 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 0.00008 0.00005 0.00000 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00005 -0.00003 0.00000 0.00017 0.00013 -0.00006 0.00003 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00008 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00023 -0.00003 0.00020 -0.00001 0.00019 -0.00013 0.00017 0.00001 -0.00013 -0.00001 -0.00001 -0.00003 0.00013 -0.00008 -0.00004 0.00003 -0.00004 -0.00004 0.00002 -0.00003 0.00006 -0.00001 0.00004 0.00000 -0.00006 0.00000 0.00005 -0.00004 -0.00009 -0.00002 0.00006 0.00005 0.00002 0.00000 0.00009 -0.00009 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00017 0.00019 0.00021 0.00059 0.00017 0.00046 0.00004 -0.00018 0.00013 -0.00004 0.00026 0.00007 -0.00006 0.00000 -0.00012 0.00011 -0.00019 0.00018 -0.00012 0.00118 0.00128 0.00118 0.00134 0.00144 0.00134 0.00139 0.00150 0.00139 0.00041 0.00018 0.00025 0.00001 0.00019 -0.00004 -0.00094 -0.00050 -0.00064 -0.00020 -0.00079 -0.00035 0.00020 0.00033 0.00016 0.00029 0.00019 0.00032 -0.00049 -0.00047 -0.00054 -0.00061 -0.00058 -0.00065 -0.00055 -0.00053 -0.00060 -0.00016 -0.00023 0.00007 0.00000 0.00015 0.00030 -0.00008 0.00007 -0.00038 -0.00028 -0.00039 -0.00035 -0.00025 -0.00036 -0.00034 -0.00024 -0.00035 -0.00004 -0.00002 0.00003 0.00005 0.00006 0.00010 -0.00009 -0.00005 0.00001 -0.00005 -0.00001 -0.00008 -0.00002 0.00004 -0.00006 0.00000 -0.00025 -0.00008 -0.00002 0.00005 -0.00006 0.00008 -0.00018 0.00000 0.00003 0.00006 -0.00001 0.00000 -0.00014 -0.00022 0.00020 -0.00013 -0.00007 0.00007 -0.00002 -0.00001 0.00018 0.00019 0.00005 0.00001 0.00005 0.00003 0.00004 -0.00009 0.00010 -0.00002 0.00001 0.00008 0.00002 0.00001 0.00015 -0.00019 0.00013 0.00004 0.00005 0.00011 -0.00008 0.00010 0.00008 -0.00049 0.00018 0.00040 -0.00025 -0.00025 -0.00033 0.00013 0.00037 0.00015 -0.00008 0.00015 -0.00005 -0.00008 0.00011 -0.00001 0.00024 -0.00016 0.00014 -0.00029 0.00008 -0.00008 -0.00007 0.00016 -0.00001 -0.00012 -0.00008 0.00019 0.00006 0.00001 -0.00022 0.00007 0.00006 -0.00002 -0.00004 -0.00001 -0.00021 0.00021 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0.00160 0.00122 -0.00086 -0.00080 -0.00050 -0.00066 -0.00060 -0.00029 -0.00082 -0.00076 -0.00046 -0.00067 -0.00058 0.00007 0.00016 0.00069 0.00059 -0.00005 -0.00015 0.00001 -0.00007 -0.00012 0.00007 -0.00002 -0.00006 -0.00004 -0.00012 -0.00017 0.00001 0.00005 -0.00007 -0.00004 -0.00006 -0.00019 0.00004 -0.00009 -0.00013 0.00015 -0.00016 0.00012 0.00015 -0.00013 0.00028 0.00000 4.20971 2.78366 1.87629 2.37538 2.38016 2.37328 2.65239 2.65026 1.93666 2.64953 2.65797 1.93718 2.95007 2.96031 2.92472 2.90595 2.93407 2.08282 2.08770 2.68011 2.68385 2.89210 2.09303 2.07983 2.08008 2.67072 2.06761 2.66709 2.06932 2.66841 2.07033 2.67098 2.07035 2.07012 1.90309 2.22016 2.03818 2.01825 2.21781 2.04162 2.01596 1.89948 1.90155 1.90855 1.87309 1.91000 1.96983 1.97152 1.89960 1.86396 1.89715 1.93408 1.89595 2.12467 2.08256 2.07483 1.86170 1.95004 1.90421 1.91303 1.90544 1.92788 2.09685 2.14988 2.03294 2.09810 2.14461 2.03826 1.94464 1.82660 1.82630 1.95161 1.96141 1.94486 2.10159 2.10607 2.07537 2.10259 2.09301 2.08752 2.14750 2.14016 1.99527 2.10290 2.08385 2.09642 2.10210 2.08447 2.09661 2.08231 2.10005 2.10082 3.13580 -1.05712 1.07965 -2.97990 0.24891 0.03232 -3.02206 3.08944 -0.02854 0.07595 -3.04203 2.95876 -0.25231 -0.04213 3.02999 -3.08890 0.02919 -0.08623 3.03186 -2.90474 -0.79593 1.24787 1.34124 -2.83314 -0.78933 -0.81911 1.28970 -2.94968 1.85029 -1.23985 -2.37759 0.81546 -0.23444 2.95860 0.67594 -2.55577 -1.37803 1.67345 2.79947 -0.43224 -0.65939 2.55369 1.41974 -1.65036 -2.77897 0.43412 -0.52999 -2.64402 1.52534 -2.64019 1.52897 -0.58486 1.56072 -0.55330 -2.66713 -3.10109 0.02139 -0.01073 3.11175 3.09847 -0.05574 0.00685 3.13583 1.15083 -0.88654 -3.08903 -3.07256 1.17326 -1.02924 -0.97233 -3.00970 1.07099 0.00733 -3.13861 -3.11548 0.02177 0.00049 3.13888 -3.12853 0.00986 0.00013 3.14128 -3.13709 0.00407 -0.00402 3.13801 3.14080 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000024 0.006319 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.811542e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 18 18 19 19 20 14 11 30 12 13 17 12 17 26 13 17 27 9 10 12 13 11 21 22 15 16 14 23 24 25 18 28 19 29 20 31 20 32 33 2.2278 1.4731 0.9929 1.257 1.2595 1.2558 1.4037 1.4024 1.0248 1.4021 1.4066 1.0251 1.5611 1.5666 1.5476 1.5378 1.5527 1.1021 1.1048 1.4182 1.4201 1.5304 1.1076 1.1006 1.1007 1.4133 1.0941 1.4114 1.095 1.4121 1.0956 1.4134 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 12 12 17 13 13 17 9 9 9 10 10 12 8 8 8 11 11 21 8 8 15 2 2 2 9 9 14 3 3 6 4 4 7 1 1 1 11 11 24 10 10 18 10 10 19 5 5 6 15 15 20 16 16 20 18 18 19 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 17 26 26 17 27 27 10 12 13 12 13 13 11 21 22 21 22 22 15 16 16 9 14 23 14 23 23 6 8 8 7 8 8 11 24 25 24 25 25 18 28 28 19 29 29 6 7 7 20 31 31 20 32 32 19 33 33 109.0349 127.2164 116.7734 115.634 127.0696 116.9692 115.5093 108.8399 108.9478 109.3686 107.3102 109.4011 112.8847 112.9642 108.8575 106.797 108.6781 110.8071 108.6364 121.7187 119.3293 118.8859 106.6593 111.7323 109.0918 109.6162 109.168 110.4728 120.1366 123.1812 116.4827 120.2065 122.8776 116.7875 111.4266 104.6512 104.6368 111.8148 112.3898 111.4275 120.4088 120.6649 118.9174 120.468 119.9337 119.5944 123.0443 122.6236 114.3205 120.4851 119.3997 120.1147 120.4372 119.4301 120.1325 119.3124 120.3184 120.3692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 30 30 30 17 17 26 26 12 12 26 26 17 17 27 27 13 13 27 27 10 10 10 12 12 12 13 13 13 9 9 12 12 13 13 9 9 10 10 13 13 9 9 10 10 12 12 8 8 8 21 21 21 22 22 22 8 8 16 16 8 8 15 15 2 2 2 9 9 9 23 23 23 10 10 28 28 10 10 29 29 15 15 31 31 16 16 32 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 14 23 3 8 3 8 5 7 5 7 4 8 4 8 5 6 5 6 11 21 22 11 21 22 11 21 22 15 16 15 16 15 16 3 6 3 6 3 6 4 7 4 7 4 7 2 14 23 2 14 23 2 14 23 18 28 18 28 19 29 19 29 1 24 25 1 24 25 1 24 25 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 179.7512 -60.4791 61.9602 -170.769 14.201 1.8384 -173.1915 177.0938 -1.697 4.4139 -174.3768 169.4907 -14.5107 -2.4034 173.5952 -176.9994 1.7971 -5.0035 173.793 -166.456 -45.6409 71.4777 76.8299 -162.355 -45.2364 -46.9848 73.8303 -169.0511 106.003 -71.0061 -136.2412 46.7497 -13.448 169.5429 38.7904 -146.3457 -78.8952 95.9688 160.4932 -24.6429 -37.8495 146.2683 81.275 -94.6072 -159.3145 24.8033 -30.3169 -151.4451 87.4239 -151.234 87.6378 -33.4932 89.4699 -31.6584 -152.7894 -177.6407 1.2588 -0.6188 178.2807 177.4897 -3.2276 0.3953 179.678 65.9372 -50.7905 -176.9818 -176.0485 67.2237 -58.9675 -55.7085 -172.4362 61.3725 0.4189 -179.8321 -178.4996 1.2493 0.0316 179.8555 -179.2535 0.5704 0.0148 179.9734 -179.7323 0.2263 -0.239 179.8023 179.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.05456999999984 AuxInfo=1/0/N:20,18,19,15,16,9,14,10,11,12,13,17,8,1,6,7,2,3,4,5/E:(2,3)(4,5)(10,11)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IOO1O1O1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s3s6s8;s4s7s8;s1s11;s10;s10;s5s6s7;s15;s16;s18s19;s9;s9;s11;s14;s14;s6;s7;s15;s16;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.309109 0.000000 5.822742 2.626178 0.000000 5.956532 4.305169 4.793663 0.000000 7.331303 4.717498 4.581130 4.581352 0.000000 6.227629 3.070038 2.287350 4.057622 2.294889 0.000000 6.291690 3.889483 4.057696 2.287485 2.295068 2.343162 0.000000 5.589147 2.884784 2.422717 2.422615 4.148776 2.474057 2.473829 0.000000 4.458951 2.398291 2.865708 2.864907 5.323116 3.589515 3.589967 1.535227 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5.499823 4.612036 5.613559 5.576989 6.735837 0.000000 7.042704 3.987661 5.099161 2.507115 2.530022 3.274696 1.025109 3.430123 4.555487 4.187832 4.599698 3.855806 2.078524 6.105288 4.136677 5.474230 2.066676 5.377149 6.460902 6.427353 4.926193 5.436252 4.413443 6.527435 6.740736 4.100941 0.000000 7.775219 5.092631 5.076720 2.456591 5.084666 4.429995 3.144034 2.827229 3.752534 2.188913 4.753628 4.080739 2.459608 6.102163 1.094132 3.443703 4.134830 2.165601 3.914756 3.434620 3.454137 4.496140 4.604933 6.571423 6.230052 5.377855 3.470683 0.000000 7.270401 4.776213 2.332581 5.080040 5.912343 3.771000 4.916718 2.766230 3.140232 2.183508 4.532063 2.662776 4.236088 5.123922 3.439525 1.094989 4.825242 3.914656 2.171989 3.439633 3.545720 2.576586 5.302250 4.828587 5.313755 4.169893 5.893195 4.356052 0.000000 2.967371 0.992900 4.042422 3.879844 5.001993 3.982175 3.913266 3.654288 3.303447 5.213786 2.027271 3.618063 3.533108 2.678312 6.092190 6.017045 4.169089 7.468124 7.405313 8.047641 4.108097 3.800351 2.390569 2.957198 3.700580 4.514163 4.401502 5.897256 5.746605 0.000000 9.910349 7.340599 6.540843 4.897898 6.914985 6.207078 5.402907 4.778381 5.583985 3.444588 6.869679 5.812559 4.861507 8.026621 2.172024 3.915270 6.102484 1.095565 3.434382 2.178666 5.113129 6.008813 6.818786 8.387476 7.959362 6.987967 5.718941 2.480223 5.010204 8.219015 0.000000 9.515332 7.131062 4.757480 6.613338 7.568281 5.778502 6.606516 4.748843 5.189317 3.445653 6.716261 4.939305 5.965799 7.305717 3.916557 2.170686 6.610390 3.434296 1.095565 2.180036 5.164416 4.744520 7.302521 7.103893 7.253713 6.135284 7.453616 5.010295 2.490506 8.117547 4.344837 0.000000 10.663698 8.168545 6.442823 6.562887 7.993447 6.762766 6.809048 5.508505 6.151757 3.942952 7.666026 6.160019 6.217471 8.534669 3.445877 3.445086 7.132297 2.180751 2.182475 1.095451 5.805248 6.122892 7.928816 8.622905 8.399448 7.317640 7.400072 4.336777 4.344083 9.140312 2.514745 2.517184 0.000000 0.4185772 0.1153917 0.1040496 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 9786 LenP2D= 32241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 8.29D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -923.415841809844 -922.993005254470 0.422836555374 -923.743038295977 -0.750033041506 -923.881363800309 -0.138325504333 -923.892011623112 -0.010647822803 -923.895386368346 -0.003374745234 -923.895574182210 -0.000187813864 -923.895614045790 -0.000039863580 -923.895619406352 -0.000005360562 -923.895620493396 -0.000001087044 -923.895620686137 -0.000000192741 -923.895620703547 -0.000000017410 -923.895620705124 -0.000000001577 -923.895620705668 -0.000000000544 -923.895620705732 -0.000000000064 -923.895620705739 -0.000000000007 -923.895620706 16 9.129957253970e+02 -5.334335497692e+03 1.907043713090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.31877973e-01 -6.45281743e-01 3.30934939e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014426590 -0.001116327 0.002013959 -0.008855237 0.012158121 -0.016576825 -0.009086572 -0.008706420 -0.027593521 -0.000011326 -0.013065795 0.033082187 0.007089892 0.037156950 0.001286960 -0.002660278 0.006626711 -0.004216686 -0.000592252 -0.000520135 0.011169024 0.017468758 -0.008670867 0.001911327 0.021891758 -0.007762055 -0.001425836 0.009446325 -0.000275335 0.001290914 0.004657997 -0.011150741 0.006533091 -0.001826470 -0.004139693 0.012117837 -0.004177757 0.002511745 -0.025305476 -0.018565045 -0.005676483 0.005623016 -0.010748653 0.009407170 -0.000696393 -0.013571354 -0.017874589 0.001200458 -0.001087814 -0.013278272 -0.008096945 -0.006945888 0.009051168 -0.001083012 -0.006159816 -0.005890629 0.000124080 -0.013053186 -0.004374413 -0.000589774 -0.004858437 0.002770648 0.003166493 -0.003940092 0.002127821 -0.003342856 0.000701754 0.000695031 0.013184393 0.002637203 -0.000002232 -0.005294879 0.004748095 -0.002516180 0.006040925 0.002307248 0.004844495 -0.005315604 0.000813717 0.006230467 0.005737676 0.003754732 0.006615281 -0.000660121 0.008510779 0.001186769 0.000343497 0.020057233 0.006463793 -0.003939653 -0.004439074 0.004626201 -0.000681078 -0.001428445 -0.006005984 0.000339988 -0.006504386 -0.001446223 -0.000347167 0.037156950 0.009801625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.924412346170 -923.924504373379 -0.000092027209 -923.924500226239 0.000004147140 -923.924505279471 -0.000005053233 -923.924505360904 -0.000000081433 -923.924505395414 -0.000000034510 -923.924505399189 -0.000000003775 -923.924505399356 -0.000000000167 -923.924505399389 -0.000000000033 -923.924505399382 0.000000000007 -923.924505399 10 9.116957709677e+02 -5.287805435712e+03 1.884667866779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 939524096 MDV= 604499789 LenX= 604499789 LenY= 604447819 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= 25878 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 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 -18.785348 -18.776694 -18.774298 -18.773748 -14.072499 -14.070455 -10.070667 -10.045306 -10.043590 -9.982336 -9.971306 -9.961327 -9.943936 -9.928072 -9.920638 -9.920062 -9.919753 -9.919466 -9.917527 -1.013645 -0.988686 -0.985373 -0.953778 -0.899151 -0.862902 -0.802295 -0.766303 -0.732465 -0.689239 -0.684288 -0.664302 -0.635557 -0.614422 -0.607998 -0.575481 -0.565149 -0.552272 -0.527968 -0.524083 -0.495776 -0.479110 -0.465165 -0.448220 -0.431610 -0.429459 -0.416152 -0.409907 -0.408115 -0.399830 -0.395789 -0.394167 -0.387030 -0.378381 -0.367997 -0.360718 -0.347086 -0.343481 -0.337285 -0.328378 -0.315862 -0.314366 -0.301326 -0.270986 -0.266699 -0.263709 -0.258177 -0.247862 -0.243987 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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 32 H 1S 2S 33 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S 1.03710 0.95509 0.74281 1.04615 1.04134 0.38083 0.85014 0.82111 0.02278 0.03115 0.03355 1.13232 0.85952 0.93914 0.93003 1.07209 1.13713 1.23589 0.30443 0.39604 0.46117 1.13252 0.85914 0.97309 0.87021 1.02196 1.19196 1.16404 0.36571 0.35042 0.30523 1.13252 0.85913 0.97276 0.87287 1.01807 1.31123 1.04778 0.36550 0.44003 0.21093 1.13254 0.85916 0.97793 0.85043 1.04061 1.04645 1.28755 0.37813 0.23001 0.42227 1.15916 0.83105 0.83111 0.72383 1.15844 0.97260 0.99952 0.46554 0.02381 0.20417 1.15917 0.83104 0.83238 0.72042 1.15621 0.99291 0.97925 0.46539 0.10982 0.11478 1.17430 0.81375 0.72023 0.65446 0.87763 0.87834 0.85557 0.01690 0.05732 -0.02948 1.17429 0.81409 0.72475 0.67551 0.84439 0.86869 0.95222 0.06098 0.14642 0.22944 1.17441 0.81383 0.74931 0.43271 0.84928 0.83190 0.88988 -0.15623 0.08308 -0.06101 1.17446 0.81407 0.74310 0.54192 0.86781 0.77247 0.89852 0.06689 0.00051 0.07601 1.17458 0.81390 0.79296 0.25792 0.71890 0.83348 0.90789 0.13887 0.01999 0.11683 1.17456 0.81382 0.79304 0.27667 0.72295 0.86399 0.88109 0.16504 0.10232 0.05879 1.17447 0.81409 0.72462 0.86427 0.71501 0.92173 0.95123 0.16215 0.19372 0.32799 1.17437 0.81399 0.75102 0.57639 0.91355 0.82188 0.88211 0.02304 0.22644 0.19407 1.17437 0.81400 0.75165 0.55935 0.92453 0.80899 0.88660 0.06916 0.18880 0.19768 1.17446 0.81443 0.79672 0.12461 0.77759 0.87380 0.85208 0.14677 0.07629 0.20591 1.17441 0.81410 0.75470 0.53544 0.91389 0.81001 0.88070 0.05807 0.16193 0.13559 1.17441 0.81410 0.75442 0.54050 0.91021 0.81641 0.87815 0.01569 0.20984 0.13419 1.17442 0.81414 0.75613 0.54081 0.93343 0.80632 0.86185 0.14109 0.15709 0.05226 0.51005 0.22675 0.50821 0.24275 0.51236 0.22137 0.50507 0.17895 0.50766 0.19333 0.48081 0.15568 0.48111 0.15547 0.51562 0.22567 0.51158 0.20744 0.47820 0.15960 0.51537 0.25357 0.51549 0.25304 0.51532 0.25044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 I O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.037941 -0.467766 -0.234274 -0.230812 -0.225072 -0.369233 -0.361370 -0.019009 -0.490777 0.392840 0.044253 0.224680 0.147732 -0.849291 -0.376846 -0.375115 0.157333 -0.238830 -0.247920 -0.237548 0.263200 0.249031 0.266270 0.315985 0.299004 0.363506 0.363422 0.258712 0.280985 0.362201 0.231063 0.231470 0.234235 0.00000 -6.88925423e-01 -7.02243907e-01 2.77529460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7511 -1.7849 0.7054 2.5980 -124.2009 -137.5445 -136.8395 4.4674 -0.4594 4.4231 8.6607 -4.6828 -3.9779 4.4674 -0.4594 4.4231 -302.6385 46.0287 -42.7511 -92.1951 49.4395 -0.1823 -98.1683 49.3474 17.4328 -8.0940 -6142.3346 -2737.7925 -1192.8487 810.4807 -304.9092 553.1682 367.9768 -316.5062 154.5253 -1554.1560 -1263.2730 -586.9197 124.4640 -71.7046 208.4338 0 -923.9245054 4.251E-9 4.707E-5 6.4390336,-3.4815715,-2.9574622,3.3214194,-0.3415832,3.2884672 C01 [X(C13H13I1N2O4)] -0.6889254 -0.7022439 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0.000011213 -0.000015558 -0.000032875 -0.000008167 0.000006565 0.000039440 -0.000009193 -0.000003111 -0.000034132 0.000012938 0.000016609 0.000007060 0.000005919 0.000004237 -0.000009177 -0.000004841 -0.000002889 0.000001331 -0.000008036 -0.000007321 375.05456999999984 AuxInfo=1/0/N:20,18,19,15,16,9,14,10,11,12,13,17,8,1,6,7,2,3,4,5/E:(2,3)(4,5)(10,11)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IOO1O1O1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s3s6s8;s4s7s8;s1s11;s10;s10;s5s6s7;s15;s16;s18s19;s9;s9;s11;s14;s14;s6;s7;s15;s16;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000054472 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H13IN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.05456999999984 0 1 AuxInfo=1/0/N:20,18,19,15,16,9,14,10,11,12,13,17,8,1,6,7,2,3,4,5/E:(2,3)(4,5)(10,11)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IOO1O1O1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s3s6s8;s4s7s8;s1s11;s10;s10;s5s6s7;s15;s16;s18s19;s9;s9;s11;s14;s14;s6;s7;s15;s16;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11352.inp" -scrdir="/scratch/" chk=000054472-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000054472 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 33 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000073 0.090783 0.029982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.5173149194 227 527 227 72 72 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.05456999999984 AuxInfo=1/0/N:20,18,19,15,16,9,14,10,11,12,13,17,8,1,6,7,2,3,4,5/E:(2,3)(4,5)(10,11)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IOO1O1O1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s3s6s8;s4s7s8;s1s11;s10;s10;s5s6s7;s15;s16;s18s19;s9;s9;s11;s14;s14;s6;s7;s15;s16;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.494133 0.000000 5.980067 3.186863 0.000000 5.726210 3.319177 4.809458 0.000000 7.957907 4.591623 4.638427 4.637695 0.000000 6.702701 3.252454 2.306922 4.083121 2.337679 0.000000 6.603234 3.326378 4.084165 2.308502 2.336693 2.360094 0.000000 5.690497 2.689400 2.470701 2.460532 4.223744 2.510549 2.504812 0.000000 4.549996 2.427386 2.895922 2.886398 5.552139 3.745893 3.744818 1.561095 0.000000 7.045334 4.244824 3.168050 3.216568 4.938484 3.342774 3.359094 1.566580 2.543750 0.000000 3.129842 1.473069 3.593383 3.049594 5.676634 4.163053 3.951603 2.596013 1.552696 3.937928 0.000000 5.945286 2.698787 1.256960 3.734347 3.650963 1.403672 2.835660 1.547623 2.530046 2.508404 3.218486 0.000000 5.821558 2.793361 3.735348 1.259538 3.648436 2.834008 1.402063 1.537812 2.528680 2.533682 2.912823 2.571190 0.000000 2.227767 2.486247 4.192190 4.518030 6.989672 5.303438 5.440544 3.865577 2.519600 5.050859 1.530376 4.240878 4.425490 0.000000 7.914188 5.190266 4.542547 3.152732 5.307473 4.258575 3.580965 2.608020 3.542995 1.418237 4.811352 3.728438 2.850460 6.033651 0.000000 7.639311 5.025082 3.050215 4.589213 5.786406 3.904181 4.577751 2.578849 3.190232 1.420137 4.690417 2.936353 3.854683 5.497086 2.444191 0.000000 7.051649 3.593381 3.624544 3.627933 1.255840 1.402442 1.406554 2.970210 4.307743 3.787356 4.542423 2.513648 2.514290 5.885213 4.290673 4.694455 0.000000 9.169058 6.546082 5.508969 4.488094 6.384792 5.381248 4.883802 3.905401 4.717885 2.457181 6.092532 4.866910 4.259292 7.199506 1.413256 2.819739 5.472028 0.000000 8.930319 6.414532 4.363811 5.587648 6.788882 5.107115 5.654082 3.885004 4.457095 2.457948 5.995101 4.291896 4.985150 6.754092 2.821025 1.411400 5.794457 2.438394 0.000000 9.632104 7.076125 5.444929 5.555182 7.058148 5.746556 5.788475 4.413125 5.099168 2.847504 6.604687 5.102486 5.155951 7.520544 2.452764 2.451703 6.133086 1.412072 1.413381 0.000000 4.951370 3.329318 3.872150 2.818329 6.273399 4.627953 4.238723 2.182646 1.102140 2.644939 2.172937 3.463495 2.870843 2.982916 3.297210 3.344698 5.029889 4.348881 4.381705 4.811719 0.000000 4.773131 2.938682 2.456841 3.962877 6.063735 3.977509 4.536757 2.157382 1.104762 2.831020 2.202279 2.599800 3.456884 2.580007 4.046657 2.956966 4.836422 5.039238 4.213931 5.115959 1.792598 0.000000 3.227100 2.112798 4.560222 2.567807 5.933122 4.768144 3.978172 3.066446 2.183314 4.308507 1.107564 3.983097 2.886621 2.180468 4.887151 5.268127 4.849076 6.183626 6.485474 6.886940 2.347879 3.068076 0.000000 2.722975 2.706100 3.700236 5.202268 7.026888 5.148230 5.757296 4.049940 2.842677 5.196032 2.192074 4.054316 4.865029 1.100598 6.354948 5.406285 5.951939 7.470812 6.681560 7.620095 3.519254 2.504419 3.104259 0.000000 2.722822 3.451812 4.838292 4.833678 7.825708 6.089812 6.094119 4.306930 2.783089 5.246009 2.199290 4.915770 4.921524 1.100708 6.125922 5.614483 6.666625 7.170813 6.736499 7.447085 2.859515 2.778054 2.561681 1.818793 0.000000 7.209539 3.885394 2.502520 5.098351 2.535004 1.024816 3.276373 3.435583 4.556594 4.159847 4.915738 2.077627 3.854624 5.895015 5.126802 4.470195 2.064136 6.140034 5.606277 6.353786 5.499823 4.612036 5.613559 5.576988 6.735836 0.000000 7.042703 3.987660 5.099160 2.507114 2.530021 3.274695 1.025109 3.430123 4.555487 4.187832 4.599698 3.855806 2.078524 6.105288 4.136678 5.474231 2.066676 5.377149 6.460901 6.427353 4.926193 5.436252 4.413443 6.527434 6.740736 4.100940 0.000000 7.775220 5.092632 5.076719 2.456591 5.084666 4.429995 3.144035 2.827229 3.752533 2.188913 4.753629 4.080739 2.459609 6.102163 1.094131 3.443703 4.134830 2.165600 3.914755 3.434619 3.454137 4.496139 4.604933 6.571422 6.230052 5.377855 3.470683 0.000000 7.270401 4.776213 2.332580 5.080040 5.912343 3.771000 4.916718 2.766230 3.140232 2.183508 4.532063 2.662777 4.236088 5.123922 3.439526 1.094989 4.825242 3.914657 2.171989 3.439633 3.545720 2.576586 5.302250 4.828586 5.313754 4.169893 5.893194 4.356052 0.000000 2.967371 0.992900 4.042422 3.879844 5.001993 3.982175 3.913265 3.654287 3.303447 5.213786 2.027270 3.618063 3.533108 2.678312 6.092190 6.017045 4.169090 7.468124 7.405313 8.047641 4.108097 3.800351 2.390569 2.957197 3.700580 4.514163 4.401502 5.897256 5.746605 0.000000 9.910350 7.340600 6.540843 4.897897 6.914984 6.207078 5.402907 4.778381 5.583984 3.444588 6.869679 5.812559 4.861507 8.026621 2.172023 3.915270 6.102484 1.095565 3.434381 2.178666 5.113129 6.008812 6.818786 8.387475 7.959362 6.987967 5.718941 2.480223 5.010205 8.219015 0.000000 9.515332 7.131062 4.757479 6.613337 7.568280 5.778502 6.606516 4.748842 5.189316 3.445652 6.716261 4.939305 5.965798 7.305717 3.916557 2.170685 6.610389 3.434296 1.095565 2.180036 5.164416 4.744519 7.302521 7.103893 7.253713 6.135284 7.453616 5.010294 2.490506 8.117546 4.344837 0.000000 10.663698 8.168545 6.442823 6.562887 7.993447 6.762767 6.809048 5.508505 6.151756 3.942952 7.666026 6.160019 6.217471 8.534669 3.445877 3.445086 7.132297 2.180752 2.182475 1.095451 5.805248 6.122891 7.928816 8.622905 8.399448 7.317640 7.400072 4.336776 4.344084 9.140312 2.514744 2.517184 0.000000 C13H13IN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.05456999999984 AuxInfo=1/0/N:20,18,19,15,16,9,14,10,11,12,13,17,8,1,6,7,2,3,4,5/E:(2,3)(4,5)(10,11)(15,16)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,18.1,19.1,20.1/rA:33IOO1O1O1NNCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s3s6s8;s4s7s8;s1s11;s10;s10;s5s6s7;s15;s16;s18s19;s9;s9;s11;s14;s14;s6;s7;s15;s16;s2;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4185772 0.1153917 0.1040496 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= 10585 NPrTT= 54072 LenC2= 9786 LenP2D= 32241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 8.29D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -923.476123140899 -923.007346718870 0.468776422029 -923.623206420461 -0.615859701590 -923.914083957148 -0.290877536688 -923.920970780745 -0.006886823597 -923.924184418066 -0.003213637321 -923.924380470245 -0.000196052179 -923.924478417310 -0.000097947065 -923.924495950789 -0.000017533479 -923.924497262131 -0.000001311342 -923.924497455783 -0.000000193652 -923.924497492249 -0.000000036465 -923.924497496132 -0.000000003883 -923.924497496407 -0.000000000275 -923.924497496460 -0.000000000053 -923.924497496515 -0.000000000055 -923.924497497 16 9.116956272064e+02 -5.287805395267e+03 1.884667955645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950742. IVT= 176299 IEndB= 176299 NGot= 939524096 MDV= 604499417 LenX= 604499417 LenY= 604447447 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523535 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=340784497. 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= 25878 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.34D+02 8.65D+00. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.19D+02 2.10D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.51D-01 1.10D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.96D-04 2.53D-03. 83 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.32D-07 3.30D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.48D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.94D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.680 -24.558 175.222 -0.642 -9.383 153.390 357.598 -38.186 330.514 -1.019 -29.615 338.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3127.100S 2017-05-20T14:22:43.000+02:00 -18.78536 -18.77670 -18.77430 -18.77376 -14.07250 -14.07046 -10.07066 -10.04531 -10.04359 -9.98234 -9.97131 -9.96134 -9.94393 -9.92807 -9.92063 -9.92005 -9.91974 -9.91946 -9.91752 -1.01365 -0.98869 -0.98537 -0.95378 -0.89915 -0.86290 -0.80229 -0.76630 -0.73247 -0.68924 -0.68429 -0.66430 -0.63556 -0.61442 -0.60800 -0.57548 -0.56515 -0.55227 -0.52796 -0.52408 -0.49578 -0.47911 -0.46516 -0.44822 -0.43161 -0.42946 -0.41615 -0.40991 -0.40812 -0.39983 -0.39579 -0.39417 -0.38703 -0.37838 -0.36800 -0.36072 -0.34708 -0.34348 -0.33728 -0.32838 -0.31586 -0.31436 -0.30133 -0.27099 -0.26671 -0.26371 -0.25818 -0.24786 -0.24399 -0.24042 -0.23981 -0.23527 -0.22701 -0.09818 -0.08616 -0.06474 -0.05304 -0.04742 -0.00508 0.01487 0.03171 0.03366 0.04546 0.05541 0.06577 0.07644 0.08348 0.09204 0.09791 0.11333 0.11637 0.11889 0.12263 0.12598 0.13051 0.13535 0.14114 0.14889 0.15280 0.15756 0.16780 0.17377 0.17587 0.19062 0.19544 0.21412 0.22010 0.23294 0.23589 0.24851 0.25170 0.25836 0.26584 0.26673 0.27731 0.28648 0.29158 0.29453 0.30374 0.30862 0.31791 0.33285 0.33617 0.33781 0.34617 0.36158 0.36980 0.37832 0.38537 0.39202 0.39939 0.40173 0.40765 0.41820 0.42083 0.43461 0.44092 0.44395 0.45351 0.46216 0.47800 0.48557 0.48982 0.49912 0.51193 0.51818 0.52745 0.54348 0.56692 0.56786 0.57787 0.58777 0.60582 0.61595 0.63141 0.65568 0.65749 0.67562 0.67695 0.70224 0.70720 0.72278 0.74950 0.75464 0.76111 0.77203 0.78652 0.79351 0.80302 0.81588 0.83875 0.84564 0.86095 0.87779 0.88051 0.89257 0.89486 0.90778 0.93324 0.93682 0.96705 0.97509 0.97931 0.98814 0.99165 1.00937 1.03960 1.05631 1.06950 1.10591 1.13327 1.14335 1.16493 1.16682 1.17544 1.23215 1.24216 1.28240 1.31856 1.38416 1.42064 1.43407 1.47328 1.51682 1.62364 1.70445 1.73974 1.79296 12.62697 22.29230 22.34651 22.45262 22.47718 22.51168 22.54982 22.56243 22.58541 22.62293 22.66205 22.67478 22.69649 22.76829 31.44443 31.46790 41.48706 41.50656 41.55065 41.57641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 I O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.037937 -0.467783 -0.234254 -0.230778 -0.225115 -0.369322 -0.361356 -0.018904 -0.491119 0.392967 0.044471 0.224623 0.147554 -0.849292 -0.376825 -0.375199 0.157472 -0.238821 -0.247866 -0.237585 0.263272 0.249123 0.266243 0.316005 0.299011 0.363515 0.363394 0.258667 0.280983 0.362211 0.231075 0.231449 0.234247 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 O O O O N N C C C C C C C C C C C C C 0.037937 -0.105572 -0.234254 -0.230778 -0.225115 -0.005807 0.002039 -0.018904 0.021275 0.392967 0.310714 0.224623 0.147554 -0.234276 -0.118158 -0.094216 0.157472 -0.007746 -0.016417 -0.003337 0.00000 3.96344524e-01 -9.31508620e-01 -1.41681464e-01 2.31680202e+02 -2.45579516e+01 1.75221652e+02 -6.42299083e-01 -9.38307628e+00 1.53389698e+02 -6.6224 -3.8835 0.0003 0.0004 0.0006 6.9183 22.9131 29.7560 37.4688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6982 29.5963 37.4618 45.7245 73.8971 91.6347 120.4691 138.8175 169.2311 175.6283 184.5779 194.3637 227.6320 245.9487 273.0379 312.7165 359.6162 363.5803 366.8254 401.1533 412.3508 430.2605 484.4441 490.5394 524.1458 550.6590 581.4420 613.3640 615.5932 634.7775 649.2094 677.2637 699.7185 704.7370 749.1211 756.9563 767.8095 784.5476 798.7872 829.7295 858.1548 914.1186 915.6616 936.5376 985.2139 990.3552 994.1541 1001.4507 1006.8216 1033.0383 1039.1266 1074.7582 1092.0096 1104.9350 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