Gaussian 09 GINC-KIMIK2026 CBGUSER 000274595 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.1318699999997 0 1 AuxInfo=1/0/N:13,14,15,16,22,20,23,9,10,11,12,19,18,17,21,4,5,6,7,8,1,3,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:36IN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;;s3s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23727.inp" -scrdir="/scratch/" chk=000274595.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 000274595 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 36 127 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 20 20 21 22 22 23 21 3 8 18 5 6 9 7 10 8 11 8 12 13 24 14 25 15 26 16 27 15 28 16 29 30 31 18 19 20 32 21 33 22 34 23 23 35 36 2.1148 1.3453 1.2955 1.3026 1.4744 1.433 1.3836 1.434 1.3834 1.4936 1.3826 1.4927 1.3823 1.4103 1.0871 1.4103 1.0872 1.4104 1.0902 1.4109 1.0894 1.3924 1.0897 1.3919 1.0899 1.0894 1.0894 1.4782 1.4066 1.4065 1.1015 1.3917 1.0957 1.3963 1.0897 1.3931 1.4004 1.0898 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 3 2 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 18 18 19 3 3 17 17 17 21 17 17 22 1 1 19 20 20 23 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 18 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 24 24 14 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 19 20 20 17 32 32 21 33 33 22 34 34 19 23 23 23 35 35 22 36 36 125.0277 122.3909 108.3747 131.2128 120.4111 108.3916 130.9802 120.6255 108.8287 121.0186 130.1525 108.7981 120.7057 130.4934 121.7002 132.6799 105.5917 118.3648 121.261 120.3742 118.332 121.2774 120.3903 118.1717 120.9401 120.888 118.3451 121.557 120.0944 121.0947 119.0432 119.862 121.0304 119.0656 119.9035 120.9387 119.0791 119.9821 120.9565 119.0524 119.9907 121.5909 118.653 119.7552 119.1482 125.4392 115.4117 118.9981 119.6978 121.3039 120.0974 120.2193 119.6832 119.1371 118.9723 121.8906 120.3917 119.9497 119.6585 118.8668 121.0852 120.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 8 3 3 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 1 1 19 19 20 20 35 35 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 8 8 18 18 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 6 7 17 32 7 10 7 10 8 11 8 11 13 24 13 24 8 12 8 12 14 25 14 25 2 7 2 7 15 26 15 26 2 6 2 6 16 27 16 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 3 32 3 32 21 33 21 33 22 34 22 34 1 23 1 23 23 35 23 35 22 36 22 36 21 36 21 36 107.5587 171.6145 -10.6174 170.7923 -9.5637 -0.0079 179.3813 -179.5706 -0.1815 0.7743 -179.3923 -179.607 0.2263 179.4099 -0.4804 -0.109 -179.9992 -0.7621 178.6854 179.7738 -0.7787 -179.0411 0.7437 0.2853 -179.9299 177.0882 -1.2085 -2.725 178.9783 -0.165 179.6926 179.6287 -0.5137 -176.8256 1.203 3.799 -178.1724 0.7133 -178.5965 -179.9745 0.7158 -0.0598 -179.9604 179.8315 -0.0691 0.2399 179.9899 -179.5468 0.2032 -0.0046 179.9298 -179.8623 0.0721 -0.189 -179.966 179.1312 -0.6459 0.1195 -179.8143 -179.9807 0.0854 -0.2956 179.4793 179.9565 -0.2686 -19.975 160.3461 160.3751 -19.3038 -179.6982 0.4139 -0.052 -179.94 179.7993 -0.3212 0.1428 -179.9777 179.9613 -0.027 -0.1526 179.8591 -0.1556 179.9155 179.9643 0.0354 -179.973 -0.0184 0.0153 179.9699 0.0765 -179.8786 -179.9944 0.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 13366 NPrTT= 68772 LenC2= 11350 LenP2D= 36213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 1.33D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00640 0.00693 0.01107 0.01481 0.01606 0.01639 0.01709 0.01718 0.01802 0.01927 0.02011 0.02025 0.02027 0.02063 0.02075 0.02081 0.02082 0.02096 0.02100 0.02109 0.02116 0.02133 0.02133 0.02139 0.02144 0.02172 0.02179 0.02192 0.02198 0.02203 0.02810 0.03804 0.04375 0.13808 0.14090 0.14930 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16161 0.16435 0.21992 0.22001 0.22011 0.22111 0.22606 0.22683 0.23404 0.23758 0.24295 0.24555 0.24602 0.24996 0.25002 0.25034 0.25191 0.26299 0.31433 0.32090 0.33527 0.34091 0.34472 0.34669 0.34765 0.34804 0.34830 0.34841 0.34860 0.34879 0.34905 0.34951 0.35003 0.35143 0.35517 0.36158 0.38328 0.39280 0.41327 0.41367 0.41461 0.42013 0.43137 0.44910 0.45087 0.45657 0.45840 0.46528 0.46554 0.47136 0.47226 0.48236 0.48353 0.53006 0.66311 0.67329 RFO step: Lambda=-5.45920329D-08. 1 2 0.00082877 0.00000043 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A59 A60 A61 A62 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 D89 D90 D91 D92 D93 4.07799 2.59899 2.50343 2.49146 2.79809 2.70280 2.65944 2.71252 2.65697 2.80503 2.65696 2.81023 2.66283 2.68037 2.07032 2.68149 2.07010 2.67788 2.06799 2.67984 2.06583 2.67957 2.07069 2.67625 2.07071 2.07008 2.06979 2.77439 2.69581 2.68650 2.08643 2.65363 2.06678 2.66458 2.07202 2.67587 2.67282 2.06937 2.06639 2.08836 2.08082 1.88768 2.29722 2.09827 1.89477 2.28849 2.09990 1.89532 2.11626 2.27160 1.88542 2.10919 2.28841 2.12393 2.29773 1.86152 2.07060 2.11531 2.09727 2.07279 2.11342 2.09696 2.06593 2.10039 2.11687 2.06880 2.10773 2.10664 2.11040 2.08753 2.08525 2.10986 2.08762 2.08570 2.10490 2.09151 2.08678 2.10579 2.08881 2.08858 2.11659 2.08319 2.08340 2.11705 2.11117 2.05487 2.08259 2.07092 2.12965 2.10041 2.08708 2.09569 2.08243 2.07674 2.12402 2.10398 2.09809 2.08112 2.07197 2.10843 2.10279 2.28258 3.01861 -0.12886 3.01616 -0.14059 -0.00773 3.12608 3.13889 -0.01048 0.00208 -3.13734 3.13932 -0.00010 3.13525 -0.00476 -0.00082 -3.14082 0.01022 3.13457 -3.12458 -0.00024 -3.12972 0.00827 0.00334 3.14132 3.14109 0.00408 -0.00293 -3.13994 0.00203 -3.14017 -3.13687 0.00411 3.13796 -0.00885 0.01603 -3.13078 -0.00617 3.13798 3.11366 -0.02538 -0.00022 3.14154 3.13980 -0.00162 0.00003 -3.14030 -3.13799 0.00487 -0.00306 3.14012 3.13915 -0.00086 0.00953 -3.13722 -3.13462 0.00182 0.00220 -3.14098 -3.13956 0.00045 -0.00658 3.14017 3.13374 -0.00269 -0.04446 3.11182 3.10015 -0.02676 -3.13500 -0.00143 0.00358 3.13715 3.13550 -0.00427 -0.00314 3.14027 3.14066 -0.00264 0.00736 -3.13594 0.00170 -3.13994 3.14146 -0.00017 3.14107 -0.00078 0.00118 -3.14067 -0.00068 3.14117 3.14096 -0.00039 0.00000 -0.00010 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 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 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 -0.00011 0.00000 0.00011 -0.00011 0.00001 0.00011 -0.00012 0.00002 0.00009 -0.00011 -0.00005 0.00006 -0.00002 0.00000 -0.00010 0.00010 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00086 0.00018 -0.00003 -0.00026 -0.00024 0.00028 0.00002 -0.00012 -0.00039 -0.00040 -0.00030 -0.00006 0.00004 0.00040 0.00026 -0.00004 -0.00018 -0.00004 -0.00016 0.00019 0.00007 0.00023 0.00018 -0.00006 -0.00011 0.00021 0.00038 0.00009 0.00026 -0.00001 -0.00014 0.00012 -0.00002 -0.00001 -0.00020 0.00012 -0.00007 -0.00002 -0.00013 -0.00017 -0.00028 0.00000 -0.00004 0.00014 0.00010 -0.00001 -0.00003 0.00004 0.00002 -0.00003 -0.00005 0.00010 0.00009 -0.00005 -0.00001 0.00007 0.00010 0.00004 0.00005 0.00008 0.00009 0.00006 0.00003 0.00008 0.00004 -0.00012 -0.00014 -0.00012 -0.00013 0.00005 -0.00004 0.00004 -0.00004 0.00002 0.00010 0.00003 0.00011 -0.00025 -0.00008 -0.00016 0.00000 -0.00006 -0.00001 -0.00014 -0.00009 0.00022 0.00022 0.00005 0.00005 0.00002 0.00002 -0.00003 -0.00003 4.07802 2.59853 2.50352 2.49148 2.79805 2.70277 2.65948 2.71249 2.65702 2.80495 2.65702 2.81019 2.66288 2.68025 2.07030 2.68138 2.07009 2.67776 2.06798 2.67972 2.06582 2.67965 2.07068 2.67631 2.07070 2.07007 2.06978 2.77437 2.69584 2.68646 2.08643 2.65358 2.06677 2.66455 2.07201 2.67584 2.67278 2.06936 2.06638 2.08859 2.08118 1.88767 2.29723 2.09828 1.89480 2.28844 2.09992 1.89532 2.11625 2.27162 1.88538 2.10916 2.28848 2.12394 2.29767 1.86156 2.07060 2.11523 2.09736 2.07278 2.11334 2.09706 2.06592 2.10030 2.11697 2.06881 2.10764 2.10674 2.11041 2.08763 2.08514 2.10986 2.08773 2.08559 2.10491 2.09162 2.08666 2.10580 2.08890 2.08847 2.11655 2.08325 2.08338 2.11705 2.11107 2.05497 2.08258 2.07090 2.12968 2.10043 2.08704 2.09572 2.08243 2.07672 2.12404 2.10398 2.09810 2.08110 2.07196 2.10841 2.10281 2.28172 3.01879 -0.12889 3.01590 -0.14083 -0.00745 3.12610 3.13876 -0.01087 0.00167 -3.13765 3.13927 -0.00005 3.13565 -0.00449 -0.00086 -3.14100 0.01018 3.13441 -3.12440 -0.00017 -3.12948 0.00845 0.00328 3.14122 3.14130 0.00446 -0.00283 -3.13968 0.00202 -3.14031 -3.13675 0.00410 3.13796 -0.00904 0.01615 -3.13085 -0.00618 3.13785 3.11349 -0.02566 -0.00022 3.14150 3.13994 -0.00153 0.00002 -3.14032 -3.13795 0.00489 -0.00309 3.14008 3.13925 -0.00077 0.00948 -3.13723 -3.13455 0.00192 0.00224 -3.14093 -3.13948 0.00054 -0.00652 3.14019 3.13382 -0.00265 -0.04458 3.11169 3.10003 -0.02689 -3.13495 -0.00146 0.00362 3.13711 3.13552 -0.00417 -0.00311 3.14038 3.14041 -0.00272 0.00720 -3.13593 0.00164 -3.13995 3.14132 -0.00026 3.14129 -0.00056 0.00123 -3.14062 -0.00066 3.14119 3.14092 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000012 0.004810 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.420025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 20 20 21 22 22 23 21 3 8 18 5 6 9 7 10 8 11 8 12 13 24 14 25 15 26 16 27 15 28 16 29 30 31 18 19 20 32 21 33 22 34 23 23 35 36 2.158 1.3753 1.3248 1.3184 1.4807 1.4303 1.4073 1.4354 1.406 1.4844 1.406 1.4871 1.4091 1.4184 1.0956 1.419 1.0955 1.4171 1.0943 1.4181 1.0932 1.418 1.0958 1.4162 1.0958 1.0954 1.0953 1.4681 1.4266 1.4216 1.1041 1.4042 1.0937 1.41 1.0965 1.416 1.4144 1.0951 1.0935 -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 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 A59 A60 A61 A62 3 2 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 18 18 19 3 3 17 17 17 21 17 17 22 1 1 19 20 20 23 21 21 22 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 18 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 24 24 14 25 25 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 19 20 20 17 32 32 21 33 33 22 34 34 19 23 23 23 35 35 22 36 36 119.6544 119.2222 108.1562 131.6209 120.2223 108.5625 131.1206 120.3154 108.5941 121.2527 130.153 108.0269 120.8475 131.1164 121.6921 131.6501 106.6572 118.6367 121.1985 120.1647 118.7623 121.0902 120.1472 118.3689 120.3434 121.2876 118.5338 120.7642 120.7018 120.9171 119.6068 119.476 120.8862 119.6118 119.5019 120.6019 119.8344 119.5636 120.6527 119.6798 119.6668 121.2719 119.3581 119.3698 121.2979 120.9612 117.7355 119.3237 118.6549 122.0198 120.3447 119.5808 120.0744 119.3145 118.9883 121.6971 120.5492 120.2117 119.2391 118.7152 120.8039 120.4808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 8 3 3 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 24 24 5 5 25 25 6 6 26 26 7 7 27 27 9 9 28 28 10 10 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 1 1 19 19 20 20 35 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 8 8 18 18 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 6 7 17 32 7 10 7 10 8 11 8 11 13 24 13 24 8 12 8 12 14 25 14 25 2 7 2 7 15 26 15 26 2 6 2 6 16 27 16 27 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 3 32 3 32 21 33 21 33 22 34 22 34 1 23 1 23 23 35 23 35 22 36 22 36 21 36 21 130.7822 172.9533 -7.3832 172.8133 -8.0552 -0.4431 179.1113 179.8449 -0.6007 0.1191 -179.7565 179.87 -0.0057 179.6364 -0.2727 -0.0469 -179.956 0.5857 179.5975 -179.0255 -0.0136 -179.3195 0.4739 0.1911 179.9846 179.9714 0.2338 -0.1677 -179.9053 0.1161 -179.9185 -179.7296 0.2357 179.7921 -0.5068 0.9182 -179.3807 -0.3533 179.7932 178.3994 -1.4541 -0.0127 179.997 179.8974 -0.0929 0.0016 -179.9257 -179.7938 0.2789 -0.1752 179.9159 179.8598 -0.0492 0.546 -179.7495 -179.6003 0.1041 0.1262 -179.9646 -179.8835 0.0257 -0.3772 179.9183 179.5501 -0.1544 -2.5472 178.2943 177.6254 -1.5331 -179.6223 -0.0817 0.2051 179.7457 179.6509 -0.2449 -0.1799 179.9244 179.9463 -0.1513 0.4218 -179.6759 0.0971 -179.9052 179.9923 -0.01 179.97 -0.0445 0.0673 -179.9471 -0.0388 179.9756 179.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1318699999997 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7.596085 6.224347 9.785712 8.560408 8.954061 7.379378 2.182260 2.702431 3.451805 1.096467 3.908016 2.177148 3.445203 10.288961 9.793803 7.059325 5.338591 10.834633 9.461872 9.482877 7.504788 2.431070 4.344504 0.000000 5.272071 6.992476 5.846078 10.293382 9.742935 9.347712 8.341857 8.014344 11.633755 10.517573 9.895711 7.747694 12.077557 10.041044 11.287465 8.709936 3.449826 4.670412 3.928802 2.177455 3.426872 1.095063 2.170891 12.417761 11.589690 9.369182 6.712388 13.150180 10.819397 11.848738 8.546215 4.787390 5.022313 2.510534 0.000000 3.167144 7.550175 6.210969 10.722604 9.976914 9.903753 8.558108 8.464066 12.118101 10.589467 10.619248 7.722572 12.709966 9.912353 12.030464 8.504987 3.940654 5.408577 3.452355 3.444497 2.187843 2.182952 1.093489 12.824318 11.684429 10.191727 6.629862 13.805110 10.585353 12.686483 8.144313 5.989657 4.367749 4.349379 2.503991 0.000000 0.3693609 0.0690983 0.0630782 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13366 NPrTT= 68772 LenC2= 11343 LenP2D= 36089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 1.33D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -889.357905681051 -889.343155392936 0.014750288115 -889.398185187574 -0.055029794637 -889.375997713666 0.022187473908 -889.621692793250 -0.245695079584 -889.628203418942 -0.006510625692 -889.634274437177 -0.006071018234 -889.635427721419 -0.001153284243 -889.635472872983 -0.000045151563 -889.635481615939 -0.000008742957 -889.635482339851 -0.000000723912 -889.635482383538 -0.000000043687 -889.635482399256 -0.000000015718 -889.635482400246 -0.000000000990 -889.635482400401 -0.000000000155 -889.635482400414 -0.000000000013 -889.635482400 16 8.780160254749e+02 -5.226538135310e+03 1.876441708373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383761. IVT= 219853 IEndB= 219853 NGot= 939524096 MDV= 389726963 LenX= 389726963 LenY= 389660473 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.58998660e-01 -3.12032831e-01 1.26901284e+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 32 33 34 35 36 53 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004824675 -0.001925236 -0.012380756 -0.009312596 0.015548670 -0.008555127 0.006695198 -0.000841528 -0.002128728 -0.018071206 -0.000247089 -0.000693202 -0.002941005 0.017331613 -0.006634489 -0.009640961 -0.015253313 0.007220327 0.008460499 0.013591286 -0.005814811 0.028896153 -0.015292301 0.005957903 0.010925214 -0.000964366 0.000822122 0.004253180 -0.008379664 0.003436432 0.000401112 0.012206459 -0.004737040 -0.014819133 -0.006808272 0.001827794 0.013475178 -0.007659011 0.003774995 0.011475398 -0.009142137 0.004436331 -0.004195954 0.013956613 -0.005965784 -0.015291166 -0.002080251 -0.000799018 0.015427681 0.003151719 0.006934918 -0.023670202 -0.001318170 0.002484568 0.008632589 -0.001132143 -0.010687744 0.000381495 0.002573263 0.006827252 0.001163909 -0.001200041 -0.008454559 -0.005436791 -0.000030158 0.008294153 -0.015420146 -0.001849133 0.004885726 0.003751184 -0.003896617 0.001677937 0.005054685 -0.001742560 0.000866558 -0.002084007 0.001916897 -0.000690015 -0.002713382 0.000827401 -0.000178227 0.004085233 0.001146370 -0.000249356 0.000088985 -0.003817220 0.001528736 0.002481836 0.003284853 -0.001227512 -0.002538369 -0.003142671 0.000933264 0.006996734 0.000336620 -0.000510273 0.000179669 0.000362189 0.002169493 0.002432232 0.000920799 0.003832637 -0.002771851 -0.000221907 0.002364607 -0.001526723 -0.000210964 -0.000569115 0.028896153 0.007762787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -889.645026522102 -889.645043014926 -0.000016492823 -889.645042785184 0.000000229742 -889.645043091004 -0.000000305820 -889.645043129316 -0.000000038312 -889.645043148737 -0.000000019421 -889.645043149021 -0.000000000285 -889.645043149059 -0.000000000037 -889.645043149059 0.000000000000 -889.645043149 9 8.771702231993e+02 -5.205521694569e+03 1.866523696009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383761. IVT= 219853 IEndB= 219853 NGot= 939524096 MDV= 389726963 LenX= 389726963 LenY= 389660473 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 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 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 V V V V V V V V V V V V V V V V V V V V V V -14.047458 -14.043584 -9.965374 -9.960089 -9.956212 -9.939766 -9.931066 -9.928496 -9.927164 -9.926683 -9.923203 -9.920897 -9.920318 -9.917710 -9.917388 -9.915861 -9.915641 -9.914845 -9.914270 -9.913718 -9.912652 -9.912156 -0.937781 -0.826972 -0.806249 -0.779743 -0.774739 -0.730035 -0.713103 -0.703204 -0.689886 -0.681355 -0.656137 -0.636940 -0.622387 -0.593347 -0.574160 -0.558136 -0.541288 -0.531699 -0.525026 -0.502581 -0.482840 -0.471695 -0.456032 -0.449957 -0.428207 -0.420087 -0.413686 -0.404110 -0.401045 -0.397004 -0.391260 -0.382644 -0.379588 -0.377731 -0.375405 -0.363648 -0.342220 -0.337522 -0.330444 -0.324127 -0.322439 -0.319477 -0.310714 -0.306048 -0.300628 -0.280851 -0.269008 -0.260302 -0.251811 -0.239033 -0.233775 -0.221566 -0.208256 -0.204002 -0.199152 -0.117212 -0.084013 -0.071764 -0.066047 -0.057867 -0.036523 -0.014258 -0.007201 0.017253 0.037431 0.044327 0.049269 0.084825 0.089245 0.094601 0.098611 0.108959 0.111281 0.116162 0.120359 0.124323 0.124679 0.127739 0.132956 0.134883 0.138621 0.155131 0.163335 0.165642 0.177255 0.188996 0.194562 0.198868 0.201566 0.211967 0.218878 0.222082 0.235389 0.240783 0.246761 0.253730 0.258010 0.259543 0.265445 0.276586 0.279754 0.281073 0.281629 0.285682 0.304933 0.308963 0.316942 0.322053 0.326048 0.329226 0.335035 0.339972 0.340340 0.349682 0.350503 0.358794 0.361452 0.363051 0.367867 0.370166 0.372628 0.378000 0.380317 0.381257 0.386397 0.391165 0.395188 0.397395 0.407026 0.407364 0.411413 0.413838 0.418082 0.420796 0.427126 0.429211 0.437186 0.449058 0.457570 0.463433 0.465231 0.469518 0.476890 0.487423 0.498705 0.498868 0.505875 0.530112 0.535177 0.546593 0.553396 0.581719 0.586465 0.588305 0.594440 0.599140 0.605948 0.620748 0.625953 0.639553 0.639988 0.645671 0.647363 0.660038 0.668838 0.683867 0.698457 0.734804 0.742208 0.762575 0.777185 0.789832 0.811611 0.833066 0.860823 0.874031 0.896761 0.904411 0.915309 0.933075 0.941393 0.943793 0.949717 0.963639 0.976621 0.994938 1.004409 1.007576 1.021012 1.042260 1.054406 1.079906 1.089611 1.130240 1.149014 1.155104 1.162516 1.175604 1.188171 1.194969 1.214719 1.235267 1.242788 1.263075 1.281090 1.320135 1.363009 1.431441 1.436445 1.474013 1.479401 1.539044 12.931759 22.242473 22.270455 22.445237 22.500722 22.510702 22.525575 22.569887 22.584993 22.591100 22.608665 22.626678 22.643050 22.669685 22.678584 22.702146 22.722985 22.733027 22.757806 22.789841 22.804826 31.470487 31.555887 22.045992 22.045427 15.957387 15.953208 15.954353 15.954842 15.955403 15.955723 15.954900 15.953799 15.952274 15.952158 15.952104 15.956023 15.951721 15.954437 15.954410 15.955969 15.954889 15.955890 15.954514 15.956158 2.056477 1.589635 1.513259 1.762205 1.518416 1.540780 1.507592 1.579922 1.690590 1.641418 1.679174 0.795780 1.705081 1.520005 1.553771 1.488243 1.535581 1.578051 1.448296 1.324186 1.266469 1.106457 1.282793 1.379518 1.423524 1.411655 1.425813 1.334183 1.231930 1.285588 1.290746 1.408068 1.267213 1.146618 1.155575 1.083912 1.266974 1.416994 1.404052 1.433293 0.975991 1.460396 1.228662 1.425144 1.473107 1.258394 1.073102 1.124040 1.235007 0.572594 1.158113 0.852666 1.480335 1.258048 1.778096 1.583250 1.681185 1.266687 1.368664 1.396196 1.482156 1.613878 1.501790 1.687621 0.294677 0.277065 0.309180 1.536359 1.613159 1.198012 1.230439 1.456431 1.491940 1.308001 1.194879 1.205855 1.226612 1.817804 1.388750 1.249412 1.297144 1.589106 1.266897 1.397481 1.517423 1.431321 1.092974 1.247018 1.640543 1.099252 1.122141 1.283897 1.151952 1.315140 1.455923 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0.89651 0.88843 0.77964 0.07686 0.38053 0.21011 1.17436 0.81404 0.75000 0.55518 0.92498 0.92406 0.77037 0.07065 0.17654 0.24072 1.17436 0.81403 0.74967 0.56027 0.94025 0.91212 0.76865 0.21703 0.03657 0.23429 1.17437 0.81401 0.75278 0.56743 0.92886 0.93226 0.75308 0.14627 0.14299 0.22086 1.17439 0.81397 0.75456 0.56997 0.95401 0.91210 0.74425 0.17850 0.06604 0.22476 1.17443 0.81413 0.75722 0.52325 0.93974 0.90098 0.75521 0.15462 -0.02037 0.23172 1.17444 0.81412 0.75792 0.52440 0.91181 0.93139 0.75136 -0.02746 0.15067 0.23898 1.17442 0.81415 0.75530 0.52462 0.91263 0.92513 0.76385 -0.00771 0.12771 0.24263 1.17441 0.81413 0.75422 0.53465 0.92456 0.91605 0.76252 0.06551 0.06643 0.23975 1.17439 0.81399 0.76167 0.39987 0.90637 0.84095 0.85301 -0.11139 -0.01781 -0.07213 1.17441 0.81409 0.76941 0.51951 0.89229 0.84408 0.84777 0.06791 0.21664 0.20562 1.17437 0.81396 0.75453 0.56166 0.92558 0.83493 0.85436 0.07315 0.14616 0.15035 1.17439 0.81407 0.75302 0.56006 0.91802 0.83976 0.85203 0.06797 0.20758 0.19278 1.17456 0.81396 0.74725 0.67610 0.93003 0.79040 0.79662 0.04045 0.18558 0.16776 1.17442 0.81414 0.75779 0.51531 0.92929 0.82970 0.84594 0.05101 0.14417 0.14815 1.17442 0.81411 0.75923 0.51964 0.94188 0.82724 0.83446 0.16651 0.08867 0.05393 0.51603 0.23633 0.51599 0.23436 0.51346 0.20784 0.51303 0.20549 0.51564 0.25583 0.51554 0.25433 0.51552 0.25286 0.51522 0.25052 0.51073 0.24199 0.50869 0.20243 0.51422 0.24977 0.51448 0.24801 0.51305 0.23251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 I N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.096667 -0.013521 -0.076074 0.231551 0.232363 0.257166 0.268737 -0.383825 -0.400899 -0.407225 -0.432910 -0.392549 -0.230937 -0.227640 -0.232708 -0.252233 0.451067 -0.351728 -0.289051 -0.379669 -0.322700 -0.209929 -0.180074 0.247638 0.249654 0.278702 0.281479 0.228530 0.230126 0.231623 0.234256 0.247280 0.288873 0.236007 0.237513 0.254440 0.00000 2.03694921e-01 8.05572474e-02 1.00073225e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5177 0.2048 2.5436 2.6038 -123.4850 -133.6198 -153.2022 -7.4663 -8.0668 2.0541 13.2840 3.1492 -16.4332 -7.4663 -8.0668 2.0541 294.7078 37.7059 185.3644 111.5517 55.9747 105.5509 74.9643 19.7807 74.7025 -34.3156 -12414.5901 -2480.6191 -1262.4718 -360.0332 -1178.4766 -181.1383 -142.2283 -947.8315 -49.8871 -2567.9852 -2619.4963 -653.6228 32.5050 -333.7690 -36.5923 0 -889.6450431 9.269E-9 2.54E-5 9.8763368,2.3413436,-12.2176804,-5.5510226,-5.997485,1.5271773 C01 [X(C20H13I1N2)] 0.2036949 0.0805572 1.0007322 @ -0.000004400 0.000003534 0.000000489 -0.000115338 -0.000003178 -0.000019194 0.000108697 0.000016236 0.000009947 0.000002866 -0.000018004 -0.000038419 -0.000016260 0.000018856 0.000029378 -0.000021545 -0.000011478 0.000023607 -0.000007770 0.000019862 0.000002975 0.000038032 -0.000040248 -0.000022505 0.000033645 0.000037523 -0.000013528 -0.000020692 -0.000041219 0.000004616 0.000064242 0.000024707 0.000003962 0.000007445 -0.000072394 0.000003942 -0.000002837 -0.000062805 0.000010682 0.000047955 0.000017971 -0.000002444 -0.000062128 0.000013156 -0.000011775 -0.000029581 0.000051688 -0.000006895 -0.000007576 0.000027003 0.000011843 -0.000007753 0.000007905 0.000014198 -0.000024553 -0.000013917 -0.000006935 -0.000010278 -0.000011483 -0.000006906 0.000012001 0.000014727 0.000020739 0.000010352 -0.000002612 -0.000004238 0.000010428 0.000011930 0.000005318 -0.000014910 -0.000003102 -0.000001651 -0.000005480 0.000013123 -0.000003480 -0.000006565 -0.000013739 -0.000005206 0.000006350 0.000015652 0.000005862 -0.000005795 0.000008809 -0.000006429 -0.000017966 0.000002098 -0.000000889 0.000012948 -0.000015044 -0.000003904 0.000009601 -0.000005311 0.000004643 0.000004991 -0.000000328 -0.000002318 -0.000001141 0.000004069 0.000005672 0.000002674 0.000000684 -0.000007463 0.000004525 0.000003244 0.000000567 0.000005817 0.000002086 0.000005740 395.1318699999997 AuxInfo=1/0/N:13,14,15,16,22,20,23,9,10,11,12,19,18,17,21,4,5,6,7,8,1,3,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:36IN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;;s3s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000274595 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H13IN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1318699999997 0 1 AuxInfo=1/0/N:13,14,15,16,22,20,23,9,10,11,12,19,18,17,21,4,5,6,7,8,1,3,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:36IN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;;s3s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24443.inp" -scrdir="/scratch/" chk=000274595-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 000274595 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 36 127 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000096 0.000036 0.092304 0.028672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.809070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.1827638155 257 599 257 77 77 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1318699999997 AuxInfo=1/0/N:13,14,15,16,22,20,23,9,10,11,12,19,18,17,21,4,5,6,7,8,1,3,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:36IN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;;s3s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.052793 0.000000 5.737701 1.375327 0.000000 9.732235 3.621448 4.689777 0.000000 8.861249 3.667554 4.359819 1.480685 0.000000 9.117062 2.454471 3.711661 1.430261 2.357520 0.000000 7.557473 2.566126 2.998381 2.367699 1.435403 2.383335 0.000000 7.706650 1.324758 2.334399 2.367036 2.364960 1.484357 1.487109 0.000000 11.096011 4.875662 6.032693 1.407313 2.634590 2.460186 3.751262 3.701605 0.000000 9.306681 4.955986 5.449506 2.628221 1.406010 3.738428 2.464681 3.700375 3.340106 0.000000 9.983416 3.087407 4.456052 2.471659 3.698204 1.406001 3.766124 2.621391 2.868128 5.030089 0.000000 6.625155 3.294956 3.114782 3.707168 2.473907 3.772200 1.409111 2.636864 5.041220 2.867633 5.129584 0.000000 11.818667 5.211193 6.509846 2.430158 3.867704 2.807031 4.741935 4.272038 1.418392 4.733411 2.462631 6.119025 0.000000 8.550017 5.356757 5.499276 3.865956 2.431125 4.735348 2.813332 4.278305 4.735473 1.418982 6.111620 2.462624 6.108280 0.000000 11.318829 4.487214 5.850158 2.821464 4.278667 2.424523 4.749888 3.858932 2.467631 5.423825 1.417075 6.157188 1.417967 6.686867 0.000000 7.210369 4.684082 4.514252 4.281892 2.822562 4.750125 2.430162 3.871502 5.429576 2.466237 6.153768 1.418110 6.689889 1.416208 6.994818 0.000000 4.444128 3.684943 2.429973 7.016561 6.511543 6.072005 5.086526 4.688692 8.376823 7.405473 6.728268 4.673965 8.860604 7.114297 8.138063 5.859462 0.000000 5.611531 2.323841 1.318426 5.731340 5.408876 4.702633 4.041247 3.395938 7.051819 6.457313 5.303917 3.986784 7.460338 6.409987 6.708587 5.325725 1.468143 0.000000 3.097754 4.263209 2.895532 7.372048 6.708229 6.553286 5.284461 5.116681 8.758046 7.461492 7.328573 4.646643 9.350050 7.008185 8.722543 5.682152 1.426561 2.522880 0.000000 4.969514 4.816569 3.703570 8.151056 7.679302 7.175166 6.280054 5.853281 9.484014 8.556715 7.734891 5.849624 9.911526 8.233517 9.131332 6.968034 1.421633 2.494598 2.458740 0.000000 2.157980 5.664755 4.297623 8.733567 7.992557 7.951643 6.580545 6.507080 10.126062 8.639619 8.729677 5.793817 10.747043 8.040844 10.124864 6.661197 2.443175 3.797335 1.404240 2.811550 0.000000 4.433191 6.098162 4.884279 9.402428 8.823719 8.475399 7.404874 7.104609 10.762139 9.599835 9.078989 6.795893 11.242391 9.125531 10.484127 7.784039 2.456552 3.791599 2.833759 1.410035 2.435180 0.000000 3.102217 6.468739 5.138100 9.675981 8.976478 8.831158 7.549139 7.399487 11.066392 9.650547 9.535664 6.785575 11.635952 9.051533 10.947119 7.660557 2.847167 4.315100 2.463027 2.452769 1.416007 1.414395 0.000000 11.690369 5.799182 6.867584 2.185889 2.963162 3.461722 4.296966 4.552177 1.095563 3.190629 3.963633 5.435305 2.184894 4.602985 3.458006 5.546427 9.175296 7.902247 9.487329 10.294127 10.823598 11.538272 11.793305 0.000000 10.355874 5.849937 6.460492 2.950802 2.183479 4.279292 3.465532 4.547316 3.183651 1.095452 5.420910 3.963027 4.596108 2.185145 5.537057 3.456324 8.475366 7.480639 8.547333 9.617992 9.730300 10.681311 10.745702 2.681891 0.000000 9.738621 2.892319 4.216927 3.462833 4.529866 2.174622 4.298718 2.922192 3.962413 5.912575 1.094333 5.556487 3.460645 6.875538 2.194626 6.728681 6.321282 4.910496 7.007746 7.246538 8.384841 8.592506 9.111844 5.057941 6.403601 0.000000 5.652840 3.156248 2.531847 4.547365 3.468353 4.319237 2.180948 2.951862 5.931161 3.960819 5.570236 1.093190 6.892343 3.455276 6.743749 2.188410 3.687040 3.222294 3.596265 4.865268 4.716549 5.742812 5.694047 6.422877 5.056208 5.800621 0.000000 12.886854 6.297696 7.603137 3.424293 4.793256 3.902717 5.777129 5.366466 2.179044 5.484882 3.449532 7.131447 1.095761 6.894609 2.177247 7.603488 9.950829 8.543920 10.443221 10.987575 11.839859 12.326008 12.730552 2.510260 5.159818 4.360707 7.943940 0.000000 9.133810 6.447921 6.538377 4.788948 3.424717 5.768822 3.909035 5.372486 5.483517 2.179640 7.122756 3.449755 6.892029 1.095773 7.598746 2.175955 8.025684 7.411691 7.843430 9.108576 8.779746 9.922048 9.784033 5.162574 2.510597 7.926732 4.353932 7.582683 0.000000 12.069635 5.223541 6.590494 3.916790 5.372609 3.420851 5.787831 4.782798 3.453782 6.513649 2.180054 7.188216 2.177930 7.782278 1.095441 8.071532 8.796048 7.363796 9.437588 9.723294 10.829974 11.085776 11.603707 4.353613 6.588723 2.530421 7.715141 2.497626 8.690385 0.000000 6.795219 5.444945 5.033914 5.375761 3.917756 5.788807 3.424855 4.796147 6.519109 3.453282 7.184956 2.179189 7.785142 2.177338 8.071451 1.095286 5.974099 5.699168 5.641700 7.002322 6.426488 7.644329 7.397444 6.597653 4.353129 7.699657 2.518622 8.694947 2.497944 9.142361 0.000000 6.592656 2.574756 2.110690 5.848768 5.701637 4.748946 4.449385 3.640753 7.083446 6.814362 5.171568 4.588372 7.366507 6.894753 6.535154 5.918523 2.209801 1.104090 3.497964 2.691880 4.651785 4.098828 4.915229 7.973647 7.781787 4.694493 3.961785 8.418777 7.908952 7.107004 6.362514 0.000000 3.186943 3.866707 2.566393 6.727217 6.036296 5.986932 4.657418 4.572828 8.099842 6.763276 6.827402 4.038989 8.736649 6.335823 8.183121 5.060369 2.174302 2.729137 1.093692 3.441992 2.190127 3.927253 3.462446 8.796198 7.832261 6.599427 3.071576 9.819402 7.176630 8.939078 5.084639 3.821615 0.000000 6.065982 4.899107 4.016924 8.177042 7.830740 7.152919 6.496095 5.947752 9.449447 8.770666 7.596084 6.224348 9.785713 8.560409 8.954060 7.379378 2.182260 2.702430 3.451804 1.096467 3.908016 2.177148 3.445202 10.288961 9.793803 7.059326 5.338591 10.834634 9.461872 9.482877 7.504789 2.431069 4.344505 0.000000 5.272071 6.992476 5.846078 10.293381 9.742934 9.347711 8.341857 8.014345 11.633755 10.517574 9.895711 7.747695 12.077558 10.041044 11.287465 8.709936 3.449826 4.670412 3.928802 2.177455 3.426873 1.095062 2.170891 12.417761 11.589690 9.369182 6.712388 13.150180 10.819397 11.848738 8.546215 4.787390 5.022314 2.510533 0.000000 3.167144 7.550175 6.210969 10.722604 9.976913 9.903753 8.558109 8.464066 12.118101 10.589467 10.619247 7.722573 12.709966 9.912353 12.030464 8.504987 3.940654 5.408577 3.452354 3.444497 2.187843 2.182953 1.093489 12.824318 11.684429 10.191727 6.629862 13.805110 10.585353 12.686483 8.144313 5.989657 4.367749 4.349378 2.503992 0.000000 C20H13IN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1318699999997 AuxInfo=1/0/N:13,14,15,16,22,20,23,9,10,11,12,19,18,17,21,4,5,6,7,8,1,3,2/E:(1,2)(3,4)(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:36IN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;;s3s17;s17;s17;s1s19;s20;s21s22;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3693609 0.0690983 0.0630782 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= 13366 NPrTT= 68772 LenC2= 11343 LenP2D= 36089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 1.33D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -889.397029293540 -889.394366976454 0.002662317086 -889.384069600262 0.010297376193 -889.464936332781 -0.080866732519 -889.625537241988 -0.160600909207 -889.637530050825 -0.011992808837 -889.643586142604 -0.006056091779 -889.644986788327 -0.001400645723 -889.645041477356 -0.000054689029 -889.645053424001 -0.000011946645 -889.645054444436 -0.000001020436 -889.645054517535 -0.000000073099 -889.645054542975 -0.000000025439 -889.645054544554 -0.000000001580 -889.645054544783 -0.000000000228 -889.645054544836 -0.000000000053 -889.645054544809 0.000000000027 -889.645054545 17 8.771699611879e+02 -5.205520938180e+03 1.866523158632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=558384181. IVT= 220273 IEndB= 220273 NGot= 939524096 MDV= 389726543 LenX= 389726543 LenY= 389660053 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523475 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=558174923. 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= 33153 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.63D+03 2.95D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.17D+02 2.17D+00. 108 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.53D+00 1.82D-01. 108 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.92D-04 2.71D-03. 93 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.71D-07 3.77D-05. 17 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.68D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 4.89D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 495.289 -10.259 281.475 46.469 1.847 150.484 912.800 -44.112 603.199 114.877 12.738 282.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3492.300S Fri Mar 9 21:32:10 2018 -14.04747 -14.04358 -9.96538 -9.96008 -9.95623 -9.93977 -9.93107 -9.92850 -9.92717 -9.92669 -9.92320 -9.92090 -9.92031 -9.91772 -9.91739 -9.91587 -9.91565 -9.91484 -9.91427 -9.91372 -9.91266 -9.91216 -0.93778 -0.82697 -0.80625 -0.77975 -0.77474 -0.73004 -0.71311 -0.70321 -0.68989 -0.68136 -0.65614 -0.63695 -0.62239 -0.59335 -0.57416 -0.55814 -0.54129 -0.53170 -0.52503 -0.50259 -0.48285 -0.47170 -0.45603 -0.44996 -0.42821 -0.42009 -0.41369 -0.40411 -0.40105 -0.39701 -0.39126 -0.38265 -0.37959 -0.37774 -0.37540 -0.36365 -0.34223 -0.33752 -0.33045 -0.32413 -0.32244 -0.31948 -0.31072 -0.30605 -0.30063 -0.28086 -0.26901 -0.26031 -0.25182 -0.23904 -0.23378 -0.22157 -0.20826 -0.20401 -0.19916 -0.11722 -0.08402 -0.07177 -0.06604 -0.05787 -0.03653 -0.01427 -0.00720 0.01725 0.03738 0.04435 0.04929 0.08482 0.08924 0.09459 0.09859 0.10896 0.11128 0.11615 0.12033 0.12432 0.12466 0.12774 0.13295 0.13485 0.13862 0.15511 0.16330 0.16563 0.17721 0.18899 0.19455 0.19888 0.20156 0.21195 0.21886 0.22206 0.23525 0.24078 0.24675 0.25371 0.25798 0.25953 0.26544 0.27660 0.27972 0.28105 0.28158 0.28563 0.30494 0.30895 0.31695 0.32205 0.32604 0.32924 0.33501 0.33998 0.34034 0.34969 0.35051 0.35877 0.36144 0.36304 0.36788 0.37018 0.37264 0.37798 0.38032 0.38125 0.38638 0.39120 0.39521 0.39737 0.40703 0.40736 0.41142 0.41383 0.41807 0.42080 0.42716 0.42921 0.43718 0.44909 0.45756 0.46343 0.46522 0.46952 0.47688 0.48741 0.49874 0.49886 0.50587 0.53014 0.53519 0.54658 0.55339 0.58174 0.58648 0.58832 0.59442 0.59916 0.60595 0.62075 0.62595 0.63955 0.63997 0.64567 0.64737 0.66008 0.66884 0.68386 0.69843 0.73480 0.74223 0.76250 0.77719 0.78986 0.81161 0.83303 0.86080 0.87403 0.89674 0.90440 0.91531 0.93306 0.94135 0.94377 0.94970 0.96363 0.97662 0.99488 1.00442 1.00757 1.02098 1.04227 1.05438 1.07989 1.08958 1.13023 1.14900 1.15508 1.16249 1.17556 1.18811 1.19495 1.21472 1.23525 1.24275 1.26304 1.28109 1.32012 1.36302 1.43144 1.43644 1.47399 1.47942 1.53904 12.93168 22.24247 22.27044 22.44523 22.50071 22.51070 22.52556 22.56988 22.58498 22.59110 22.60866 22.62668 22.64304 22.66968 22.67858 22.70214 22.72298 22.73303 22.75780 22.78984 22.80483 31.47048 31.55589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 I N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.096632 -0.013484 -0.076018 0.231623 0.232274 0.257003 0.268878 -0.383860 -0.400889 -0.407219 -0.432802 -0.392561 -0.230927 -0.227667 -0.232673 -0.252224 0.451011 -0.351826 -0.289030 -0.379693 -0.322702 -0.209889 -0.180070 0.247624 0.249650 0.278670 0.281478 0.228523 0.230139 0.231610 0.234257 0.247337 0.288860 0.236020 0.237490 0.254455 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 21 22 23 I N N C C C C C C C C C C C C C C C C C C C C 0.096632 -0.013484 -0.076018 0.231623 0.232274 0.257003 0.268878 -0.383860 -0.153265 -0.157569 -0.154132 -0.111084 -0.002404 0.002472 -0.001063 -0.017967 0.451011 -0.104489 -0.000169 -0.143672 -0.322702 0.027600 0.074386 0.00000 -4.00388148e-01 -2.06060139e-01 9.20206277e-01 4.95289329e+02 -1.02589942e+01 2.81474696e+02 4.64687079e+01 1.84703849e+00 1.50484492e+02 -3.0099 -0.0004 -0.0002 0.0005 2.9204 5.4648 8.9396 24.1189 30.4148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6316 24.0665 30.3897 70.3283 95.7235 105.9343 136.6709 143.2426 149.3263 182.7725 207.9742 235.3147 248.4822 261.3951 286.5843 303.1085 391.4582 411.7729 414.8160 432.7578 435.1880 451.5447 490.4223 509.4632 526.1716 564.1818 570.3110 615.5811 629.3231 650.5292 654.5461 662.7046 692.2820 717.1222 749.5116 759.7154 765.3353 790.9441 804.1690 811.8873 869.4726 891.5248 901.7708 905.1582 919.5686 929.5955 954.9046 958.8234 961.9156 971.0452 979.4271 985.1180 991.5622 993.3314 993.4634 1018.1089 1033.3024 1058.1492 1085.9611 1098.0130 1104.1692 1164.3381 1169.7105 1175.9889 1180.9376 1219.6080 1225.8106 1241.2642 1279.1458 1297.6745 1303.2975 1344.6867 1377.0035 1379.3250 1404.5481 1414.9248 1438.9467 1445.3062 1455.6268 1464.2460 1478.9766 1535.8416 1562.8718 1587.6898 1590.8882 1596.0469 1598.8833 1615.5203 1620.3114 3034.4704 3126.7980 3128.3685 3130.5082 3139.6313 3142.0103 3152.3549 3153.7601 3157.5931 3167.7245 3167.7377 3174.0728 3174.7994 6.9948 8.6542 5.7024 6.5025 4.5775 4.8018 3.8624 4.5220 5.9711 6.3025 5.3410 3.8641 7.9380 5.2076 5.1273 5.1612 4.5007 5.6751 4.1040 3.2804 3.7723 5.2058 4.2480 5.5732 6.1715 5.8751 3.2644 7.0613 6.9215 4.8358 5.5962 6.5322 2.2419 5.2411 1.5071 2.7456 1.9398 1.4970 2.4292 2.5799 4.7841 1.4543 1.7290 1.4903 2.1767 2.0012 2.2058 1.4595 1.4450 3.6460 5.6890 1.3947 1.3609 3.8807 1.5551 2.2343 1.8350 2.1753 2.3078 1.6604 1.6484 1.6263 1.0893 1.3911 1.0883 2.3292 2.0128 2.1332 1.2704 1.7811 1.7025 1.9635 7.7747 5.6724 2.9100 2.7474 2.2508 3.0412 2.5407 2.7974 4.2204 7.8765 7.2319 7.1586 6.8139 6.6360 6.9882 7.5837 7.5827 1.0891 1.0860 1.0859 1.0879 1.0904 1.0909 1.0927 1.0947 1.0957 1.0937 1.0986 1.0978 1.0980 0.0003 0.0030 0.0031 0.0189 0.0247 0.0317 0.0425 0.0547 0.0784 0.1240 0.1361 0.1261 0.2888 0.2096 0.2481 0.2794 0.4063 0.5669 0.4161 0.3620 0.4209 0.6254 0.6020 0.8523 1.0067 1.1018 0.6256 1.5765 1.6151 1.2057 1.4126 1.6902 0.6331 1.5880 0.4988 0.9337 0.6694 0.5518 0.9255 1.0020 2.1309 0.6810 0.8284 0.7194 1.0845 1.0189 1.1850 0.7906 0.7877 2.0255 3.2154 0.7974 0.7883 2.2560 0.9043 1.3645 1.1544 1.4350 1.6035 1.1795 1.1841 1.2990 0.8781 1.1335 0.8943 2.0413 1.7819 1.9365 1.2247 1.7672 1.7038 2.0919 8.6857 6.3584 3.3823 3.2408 2.7458 3.7430 3.1718 3.5337 5.4391 10.9466 10.4076 10.6319 10.1607 9.9598 10.5257 11.6615 11.7292 5.9085 6.2555 6.2613 6.2815 6.3325 6.3455 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