Gaussian 09 GINC-KIMIK2025 CBGUSER 000199032 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,8,6,12,13,9,5,10,11,7,14,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.1,17.1/rA:33O1OO1CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s7s8;s4;s4;s11;s11;s2s3s10;s12;s13;s15s16;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21743.inp" -scrdir="/scratch/" chk=000199032.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 000199032 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 7 14 33 14 5 7 10 11 6 18 19 8 20 21 9 9 22 23 24 25 14 26 27 12 13 15 28 16 29 17 30 17 31 32 1.2095 1.3842 0.994 1.2066 1.5457 1.5543 1.5481 1.5221 1.5315 1.1085 1.1115 1.5332 1.1069 1.1086 1.51 1.5318 1.1082 1.1071 1.1094 1.1112 1.4965 1.1192 1.1134 1.4054 1.4018 1.3965 1.0907 1.3981 1.0906 1.3988 1.0895 1.3973 1.0891 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 7 7 10 4 4 4 6 6 18 5 5 5 8 8 20 1 1 4 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 14 14 26 4 4 12 11 11 15 11 11 16 2 2 3 12 12 17 13 13 17 15 15 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 7 10 11 10 11 11 6 18 19 18 19 19 8 20 21 20 21 21 4 9 9 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 12 13 13 15 28 28 16 29 29 3 10 10 17 30 30 17 31 31 16 32 32 112.2548 106.7364 110.0626 114.2209 108.0758 108.8437 108.7204 112.5581 109.2776 109.5798 109.8409 110.5315 104.7563 111.227 109.6753 110.1286 109.9671 109.8132 105.8917 121.4935 122.4078 116.0963 111.0446 110.1642 110.1968 109.7839 109.653 105.8681 110.9947 109.8934 108.9922 110.6121 110.346 105.8646 114.332 109.1786 109.8259 108.6535 109.6931 104.7071 119.563 121.2774 119.1259 120.3478 120.4771 119.167 120.3766 120.1901 119.4302 118.794 111.4971 129.6654 120.2455 119.7824 119.9706 120.2602 119.7481 119.9907 119.6311 120.1402 120.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 33 33 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 7 7 10 10 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 4 4 4 6 6 6 22 22 22 23 23 23 4 4 26 26 27 27 4 4 13 13 4 4 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 10 6 18 19 6 18 19 6 18 19 1 9 1 9 1 9 14 26 27 14 26 27 14 26 27 12 13 12 13 12 13 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 2 3 2 3 2 3 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -0.5903 -178.4197 54.8331 -67.487 178.2577 171.8821 49.5619 -64.6934 -65.5053 172.1746 57.9193 127.0094 -53.5442 8.6523 -171.9012 -109.26 70.1864 72.7058 -165.361 -51.0851 -171.0827 -49.1495 65.1265 -53.0914 68.8418 -176.8822 156.8791 -25.2502 37.724 -144.4053 -79.7801 98.0907 -58.7891 179.3449 63.192 63.2127 -58.6533 -174.8061 178.3181 56.4521 -59.7008 55.7047 -66.141 177.4071 177.4009 55.5552 -60.8967 -66.4594 171.6949 55.243 -126.963 -4.2883 111.3059 53.5961 176.2708 -68.135 -52.3263 -174.5843 68.6098 69.7409 -52.517 -169.3229 -174.3458 63.3962 -53.4097 -64.6723 117.799 173.1074 -4.4213 59.1897 -118.339 179.1264 0.1727 1.2096 -177.7441 -179.1006 0.2553 -1.2207 178.1352 -0.3678 -179.927 178.5995 -0.9597 0.3909 -179.9673 -178.9699 0.6719 -0.4751 -179.9433 179.0833 -0.3849 0.4644 179.9321 -179.1765 0.2912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 9045 NPrTT= 46158 LenC2= 8501 LenP2D= 28798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.18D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00376 0.00489 0.00568 0.00659 0.00800 0.01392 0.01569 0.01941 0.02057 0.02079 0.02108 0.02110 0.02114 0.02119 0.02123 0.02127 0.02368 0.02974 0.03877 0.04061 0.04200 0.04373 0.04789 0.04882 0.05138 0.05270 0.05578 0.05969 0.06459 0.07108 0.07956 0.08063 0.08409 0.08667 0.08805 0.09104 0.09912 0.10163 0.12136 0.13152 0.13564 0.15744 0.15992 0.15999 0.16005 0.16009 0.16045 0.16280 0.17209 0.20567 0.21965 0.21994 0.22425 0.23620 0.24733 0.25066 0.26144 0.26685 0.26960 0.28202 0.28346 0.28960 0.29558 0.30631 0.30838 0.31634 0.31924 0.32254 0.32434 0.32566 0.32674 0.32793 0.32800 0.32908 0.32926 0.33039 0.34395 0.34785 0.34887 0.34950 0.35068 0.35756 0.41578 0.41893 0.45293 0.45797 0.45943 0.47107 0.47990 0.48964 0.84956 1.01103 RFO step: Lambda=-4.84088109D-07. 1 2 3 0.00166356 0.00000231 0.00000000 0.00000194 0.00000047 0.00000047 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 A59 A60 A61 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 D94 D95 2.38056 2.66675 1.88268 2.36028 2.96313 2.94799 2.96547 2.92714 2.92077 2.09645 2.08466 2.91772 2.09175 2.09182 2.88060 2.94076 2.09423 2.09003 2.08477 2.09332 2.85998 2.08024 2.08988 2.68475 2.67841 2.66655 2.07361 2.67087 2.06827 2.67163 2.07056 2.66952 2.07118 2.07034 1.89087 1.85000 1.93841 1.98874 1.88221 1.89784 1.90287 1.98774 1.87281 1.91042 1.89350 1.94795 1.84422 1.93955 1.90379 1.92723 1.91960 1.90821 1.86397 2.13083 2.12722 2.02434 1.92973 1.91630 1.93465 1.90660 1.90679 1.86861 1.92986 1.89426 1.89983 1.94927 1.89627 1.89346 2.00679 1.90325 1.89784 1.87269 1.90476 1.87419 2.08015 2.13645 2.06468 2.11229 2.08885 2.08199 2.10828 2.09776 2.07710 2.11023 1.96501 2.20764 2.09717 2.08987 2.09611 2.10118 2.08786 2.09414 2.08272 2.09999 2.10046 -0.01089 -3.12763 0.94085 -1.15502 3.13487 2.98063 0.88476 -1.10853 -1.14546 3.04185 1.04857 2.15337 -0.94616 0.07616 -3.02337 -1.98487 1.19878 1.35698 -2.82269 -0.78414 -2.90625 -0.80273 1.23582 -0.84845 1.25507 -2.98957 2.81718 -0.39202 0.75814 -2.45106 -1.28979 1.78420 -1.00287 -3.12211 1.11781 1.08131 -1.03793 -3.08119 3.10626 0.98702 -1.05624 0.96206 -1.14289 3.07934 3.07202 0.96707 -1.09389 -1.16971 3.00853 0.94757 -2.11997 0.02374 2.08141 0.97966 3.12337 -1.10215 -0.94052 -3.05187 1.14344 1.17020 -0.94115 -3.02903 -3.07421 1.09763 -0.99025 -1.14482 2.02330 3.01815 -0.09691 0.99258 -2.12248 3.08817 -0.04162 0.01139 -3.11839 -3.08344 0.04826 -0.00888 3.12282 -0.00557 -3.13919 3.12426 -0.00936 0.00057 3.13840 -3.13124 0.00659 -0.00298 -3.13856 3.13062 -0.00497 0.00545 3.14103 -3.13237 0.00322 0.00014 0.00011 0.00002 0.00020 -0.00002 0.00012 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00011 -0.00001 -0.00003 -0.00006 -0.00005 0.00004 0.00006 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 0.00002 -0.00007 0.00004 -0.00006 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00006 -0.00001 0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00004 0.00107 -0.00078 0.00125 0.00111 0.00107 0.00072 0.00059 0.00055 0.00142 0.00129 0.00125 -0.00003 -0.00330 0.00014 -0.00313 -0.00040 -0.00367 0.00043 0.00018 0.00041 -0.00066 -0.00091 -0.00067 -0.00005 -0.00030 -0.00007 0.00001 0.00002 0.00101 0.00102 0.00072 0.00073 0.00021 0.00014 0.00019 0.00017 0.00009 0.00014 0.00033 0.00026 0.00031 -0.00032 -0.00022 -0.00051 -0.00020 -0.00011 -0.00039 -0.00015 -0.00006 -0.00034 -0.00013 -0.00052 0.00046 0.00312 0.00274 0.00372 -0.00094 -0.00059 -0.00125 -0.00088 -0.00053 -0.00119 -0.00082 -0.00046 -0.00112 -0.00268 -0.00466 -0.00254 -0.00452 -0.00278 -0.00477 -0.00025 -0.00015 -0.00027 -0.00017 0.00026 0.00062 0.00027 0.00063 0.00002 0.00007 -0.00008 -0.00003 -0.00003 -0.00014 -0.00039 -0.00049 0.00022 -0.00004 0.00017 -0.00009 -0.00021 0.00004 -0.00011 0.00015 2.38069 2.66696 1.88272 2.36041 2.96325 2.94815 2.96574 2.92697 2.92078 2.09644 2.08463 2.91774 2.09177 2.09185 2.88060 2.94102 2.09426 2.09000 2.08478 2.09321 2.86015 2.08019 2.08980 2.68484 2.67839 2.66651 2.07370 2.67091 2.06833 2.67171 2.07059 2.66955 2.07121 2.07038 1.89096 1.84898 1.93877 1.98874 1.88211 1.89825 1.90319 1.98746 1.87277 1.91051 1.89377 1.94792 1.84423 1.93979 1.90379 1.92698 1.91953 1.90820 1.86405 2.13101 2.12770 2.02381 1.92966 1.91643 1.93464 1.90649 1.90667 1.86877 1.92872 1.89453 1.90019 1.94940 1.89617 1.89398 2.00686 1.90323 1.89768 1.87247 1.90483 1.87447 2.08006 2.13664 2.06457 2.11240 2.08875 2.08197 2.10834 2.09780 2.07701 2.11036 1.96496 2.20761 2.09712 2.08993 2.09610 2.10119 2.08781 2.09418 2.08269 2.09997 2.10050 -0.00982 -3.12841 0.94209 -1.15391 3.13594 2.98135 0.88535 -1.10798 -1.14404 3.04314 1.04982 2.15334 -0.94946 0.07630 -3.02650 -1.98528 1.19511 1.35741 -2.82250 -0.78372 -2.90690 -0.80364 1.23515 -0.84850 1.25477 -2.98964 2.81718 -0.39200 0.75915 -2.45004 -1.28907 1.78493 -1.00266 -3.12197 1.11800 1.08147 -1.03784 -3.08105 3.10659 0.98728 -1.05593 0.96174 -1.14311 3.07883 3.07182 0.96696 -1.09428 -1.16986 3.00847 0.94723 -2.12010 0.02323 2.08187 0.98278 3.12611 -1.09843 -0.94146 -3.05246 1.14219 1.16932 -0.94168 -3.03022 -3.07502 1.09716 -0.99137 -1.14750 2.01864 3.01561 -0.10143 0.98980 -2.12725 3.08792 -0.04176 0.01112 -3.11856 -3.08318 0.04888 -0.00861 3.12345 -0.00554 -3.13912 3.12418 -0.00939 0.00054 3.13826 -3.13163 0.00609 -0.00276 -3.13860 3.13079 -0.00505 0.00524 3.14107 -3.13247 0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000032 0.006833 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048651e-06 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 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 7 14 33 14 5 7 10 11 6 18 19 8 20 21 9 9 22 23 24 25 14 26 27 12 13 15 28 16 29 17 30 17 31 32 1.2597 1.4112 0.9963 1.249 1.568 1.56 1.5693 1.549 1.5456 1.1094 1.1032 1.544 1.1069 1.1069 1.5243 1.5562 1.1082 1.106 1.1032 1.1077 1.5134 1.1008 1.1059 1.4207 1.4174 1.4111 1.0973 1.4134 1.0945 1.4138 1.0957 1.4127 1.096 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 5 7 7 10 4 4 4 6 6 18 5 5 5 8 8 20 1 1 4 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 14 14 26 4 4 12 11 11 15 11 11 16 2 2 3 12 12 17 13 13 17 15 15 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 7 10 11 10 11 11 6 18 19 18 19 19 8 20 21 20 21 21 4 9 9 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 12 13 13 15 28 28 16 29 29 3 10 10 17 30 30 17 31 31 16 32 32 108.339 105.9972 111.0628 113.9464 107.8427 108.738 109.0265 113.8889 107.3043 109.459 108.4897 111.6091 105.6658 111.1282 109.079 110.4224 109.9848 109.3323 106.7979 122.0876 121.8807 115.9862 110.5652 109.7957 110.8471 109.2404 109.2508 107.0634 110.5729 108.5332 108.8525 111.6847 108.6483 108.4872 114.9808 109.0482 108.7381 107.2974 109.1346 107.3833 119.1837 122.4093 118.2974 121.0252 119.6823 119.2891 120.7955 120.1929 119.0092 120.9073 112.5866 126.4886 120.159 119.741 120.0985 120.3886 119.6256 119.9855 119.331 120.3203 120.3478 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D94 33 33 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 7 7 10 10 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 4 4 4 6 6 6 22 22 22 23 23 23 4 4 26 26 27 27 4 4 13 13 4 4 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 10 6 18 19 6 18 19 6 18 19 1 9 1 9 1 9 14 26 27 14 26 27 14 26 27 12 13 12 13 12 13 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 2 3 2 3 2 3 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -0.6242 -179.1998 53.9065 -66.178 179.615 170.7774 50.6928 -63.5142 -65.63 174.2854 60.0784 123.3791 -54.2109 4.3638 -173.2262 -113.7249 68.6851 77.7493 -161.728 -44.9277 -166.5157 -45.993 70.8073 -48.6126 71.9101 -171.2896 161.4123 -22.4611 43.4381 -140.4353 -73.8994 102.2272 -57.4604 -178.8837 64.0459 61.9543 -59.4689 -176.5393 177.9755 56.5523 -60.5182 55.1219 -65.4826 176.433 176.0137 55.4091 -62.6752 -67.0195 172.376 54.2916 -121.4652 1.3604 119.256 56.1302 178.9558 -63.1485 -53.8878 -174.8592 65.5143 67.0474 -53.9241 -173.5505 -176.1392 62.8894 -56.7371 -65.5933 115.9268 172.9275 -5.5524 56.8707 -121.6091 176.9389 -2.3844 0.6526 -178.6707 -176.6683 2.7649 -0.5089 178.9243 -0.3189 -179.8624 179.0071 -0.5365 0.0329 179.8173 -179.4069 0.3775 -0.1706 -179.8264 179.3713 -0.2845 0.3123 179.968 -179.4714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,8,6,12,13,9,5,10,11,7,14,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.1,17.1/rA:33O1OO1CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s7s8;s4;s4;s11;s11;s2s3s10;s12;s13;s15s16;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.965836 0.000000 4.965252 2.231734 0.000000 2.417186 3.011906 3.536989 0.000000 3.466365 2.906226 4.312670 1.545653 0.000000 4.049726 4.322422 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3.630993 3.892247 5.627543 5.085489 5.115285 5.983178 4.684616 4.461133 0.000000 2.848499 2.673531 3.171321 2.191037 2.694147 4.126586 2.837528 4.494169 4.214467 1.105919 3.489342 4.233649 4.399775 2.147281 5.536962 5.664752 6.151921 2.354546 3.015185 4.736189 4.761789 4.379457 5.597863 4.844606 4.824753 1.778282 0.000000 2.864036 5.033982 4.127453 2.748908 4.246315 4.783715 2.629283 4.716318 3.414643 3.170631 2.183223 1.097309 3.434167 3.935512 2.170304 3.911866 3.437358 4.858886 4.782841 5.874920 4.639183 5.327770 5.422176 3.888861 3.105618 2.663418 4.089889 0.000000 5.231913 3.201515 4.210750 2.821772 2.632150 3.004667 4.130099 4.294956 4.418639 3.710421 2.183365 3.435461 1.094479 3.504967 3.914477 2.166983 3.435492 3.674322 2.120876 3.540459 2.466387 5.044522 4.882383 5.515088 4.111789 4.477327 4.403159 4.349303 0.000000 5.335918 6.385103 5.187471 4.735102 6.030315 6.339918 4.931823 6.488104 5.305236 5.205876 3.452992 2.173859 3.915840 5.401530 1.095693 3.435171 2.180123 6.881812 6.290511 7.382893 5.787565 7.328879 6.944194 5.804204 4.553103 4.796881 6.263867 2.491472 5.010119 0.000000 6.897309 5.060415 5.245473 4.772988 5.022761 5.131675 5.866935 6.188018 5.999311 5.544207 3.449165 3.910695 2.174943 5.088546 3.434905 1.096023 2.178180 6.099301 4.600083 5.703456 4.250805 7.124103 6.532512 6.997119 5.290600 5.989599 6.465837 5.007826 2.485940 4.344648 0.000000 6.955959 6.410240 5.683264 5.496350 6.337434 6.488588 6.186614 7.093888 6.363352 6.135798 3.949200 3.442441 3.445908 5.878492 2.182404 2.181694 1.095578 7.375948 6.236915 7.329106 5.648277 8.071504 7.419383 7.127835 5.480457 6.131846 7.213061 4.342064 4.338802 2.516332 2.513965 0.000000 5.993664 0.996270 2.369574 3.987450 4.001088 5.350946 5.477251 6.525520 6.548286 3.287372 4.176732 5.147744 3.971270 1.966900 5.822951 4.810589 5.682907 4.278060 3.193915 5.680352 5.484100 6.769908 7.459026 7.508282 6.687971 4.071265 3.579590 5.662260 3.603191 6.720742 5.100707 6.505115 0.000000 0.5523074 0.4460279 0.3554054 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 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 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= 9045 NPrTT= 46158 LenC2= 8489 LenP2D= 28632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.91D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.402699458753 -767.408247376290 -0.005547917537 -767.650957985034 -0.242710608744 -767.565501127833 0.085456857201 -767.752333141078 -0.186832013245 -767.769047948460 -0.016714807383 -767.769751896624 -0.000703948164 -767.769900270364 -0.000148373740 -767.769907916878 -0.000007646514 -767.769804131277 0.000103785601 -767.769803774616 0.000000356661 -767.769804699202 -0.000000924586 -767.769804868630 -0.000000169428 -767.769804930793 -0.000000062164 -767.769804936685 -0.000000005891 -767.769804936812 -0.000000000128 -767.769804936840 -0.000000000028 -767.769804936873 -0.000000000033 -767.769804937 18 7.648212153498e+02 -4.296959856164e+03 1.511517338110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65001659e-01 4.60520274e-01 -1.47967328e+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 8 8 8 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 1 1 1 -0.021746268 -0.014552064 0.071545832 -0.015427633 -0.007530549 -0.026489275 0.058030649 -0.011084969 0.038490735 -0.008101291 -0.006192818 0.000957340 0.003515353 -0.005153367 -0.012974972 -0.001249952 0.001070223 -0.008095276 0.020641796 0.011297051 -0.056000634 -0.006347240 0.004562114 -0.010174649 -0.003225191 0.014943654 0.003802952 -0.006232247 0.001765886 0.025255659 -0.005882474 0.000227089 -0.001612464 -0.001488851 0.000770376 0.005536319 -0.000595643 -0.003784673 -0.006290542 -0.037523075 0.005913283 -0.019469403 0.003895349 0.005546478 0.007839383 0.004946006 -0.002335304 -0.008266598 0.009073356 0.005148250 -0.000904997 -0.000525698 0.001370419 0.001569094 -0.004859447 0.002725637 0.003531197 -0.000622874 -0.000589578 0.000133350 -0.000651959 0.000195178 0.001153073 0.000673468 -0.001515311 0.000807606 0.000151493 0.000408474 0.000460925 0.002214216 -0.003960945 0.001054640 0.000077051 -0.003176044 -0.002326354 0.000660175 -0.002856713 -0.010146528 0.003502565 0.001441562 -0.003412344 -0.002877653 0.000353157 0.002963881 -0.000850970 -0.000453499 -0.002239537 0.001589833 0.002503789 0.003172071 0.002583098 -0.000576323 -0.003897580 0.004343581 0.002467717 -0.000609211 0.002310477 0.001051822 0.004636306 0.071545832 0.014050265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.782661661549 -767.782717028767 -0.000055367219 -767.782716759316 0.000000269451 -767.782717450379 -0.000000691063 -767.782717791128 -0.000000340749 -767.782717832042 -0.000000040914 -767.782717834815 -0.000000002773 -767.782717834883 -0.000000000068 -767.782717834896 -0.000000000013 -767.782717834868 0.000000000028 -767.782717835 10 7.639795468907e+02 -4.262751216975e+03 1.494930933131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810817 -18.765891 -18.764209 -10.037887 -9.993910 -9.941732 -9.925576 -9.916000 -9.912761 -9.911818 -9.911486 -9.911303 -9.909802 -9.909145 -9.907552 -9.905936 -9.902574 -1.015182 -0.960226 -0.934455 -0.794203 -0.763622 -0.727450 -0.683130 -0.680208 -0.669981 -0.642010 -0.581827 -0.554426 -0.552707 -0.534174 -0.529516 -0.488268 -0.457712 -0.442095 -0.434610 -0.422563 -0.413074 -0.410610 -0.403722 -0.393289 -0.389680 -0.386428 -0.376407 -0.374761 -0.359237 -0.349048 -0.340812 -0.336630 -0.334579 -0.324767 -0.318138 -0.308471 -0.305577 -0.293379 -0.288593 -0.280813 -0.274684 -0.233032 -0.231086 -0.229308 -0.202616 -0.074277 -0.054095 -0.046589 -0.041554 0.036247 0.075692 0.079475 0.089681 0.094107 0.106242 0.108253 0.112643 0.124345 0.129905 0.132331 0.134225 0.138196 0.148213 0.149656 0.162207 0.167937 0.174144 0.177882 0.180544 0.187995 0.197359 0.201846 0.203728 0.208962 0.214658 0.225009 0.236728 0.246559 0.252765 0.263247 0.269246 0.273138 0.277928 0.287984 0.303178 0.307432 0.310083 0.326251 0.331943 0.341448 0.349080 0.361247 0.367539 0.373110 0.382451 0.384490 0.394055 0.400323 0.400723 0.410064 0.415790 0.427054 0.437966 0.448150 0.460030 0.470857 0.479961 0.480148 0.490429 0.493750 0.508350 0.524110 0.535257 0.535973 0.560777 0.566012 0.593669 0.602769 0.610327 0.613927 0.629962 0.637740 0.649447 0.661384 0.691073 0.714238 0.730992 0.740536 0.778974 0.787177 0.799355 0.826967 0.840448 0.847110 0.865737 0.884993 0.900703 0.912831 0.929898 0.942524 0.954678 0.963175 0.990170 0.998170 1.023391 1.036259 1.042789 1.059546 1.081993 1.121457 1.140345 1.151219 1.158888 1.164570 1.190011 1.204380 1.243297 1.265012 1.286559 1.317785 1.361244 1.401654 1.438125 1.479268 1.527963 1.624680 1.705885 1.729831 22.308872 22.425214 22.481362 22.553377 22.560924 22.561715 22.611721 22.635340 22.660786 22.665003 22.684310 22.690212 22.721788 22.778606 41.465252 41.532184 41.549496 29.116126 29.116938 29.116537 15.957400 15.955317 15.957581 15.954764 15.954647 15.955397 15.955257 15.956180 15.954256 15.954232 15.958420 15.955350 15.956830 15.957677 2.508918 2.629962 2.862097 1.447694 1.440477 1.414705 1.556416 1.609592 1.534167 1.618873 1.498852 1.515386 1.587983 1.428559 1.559359 1.110028 1.280898 1.386610 1.198844 1.542239 1.393164 1.861826 1.518422 1.258166 1.372322 1.337735 1.328275 1.424137 1.742227 1.485695 1.348234 2.012976 1.331849 1.044634 1.533067 1.392021 1.359929 1.526908 1.306799 1.529991 2.330897 1.562025 1.625620 1.701146 2.197141 2.041369 2.254824 1.438505 1.487812 1.526794 1.337306 1.279365 1.173191 1.271781 1.191594 1.248986 1.500159 1.362927 1.241771 1.255263 1.295478 1.435477 1.437098 1.326785 1.786357 1.412937 1.363012 1.625204 1.350551 1.605862 1.356552 1.123590 1.276799 1.370544 1.342078 1.271089 1.344517 1.369811 1.610826 1.253032 1.395041 1.379750 1.562050 1.412239 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-0.05125 0.22258 0.23098 -0.22394 -0.06765 -0.10020 -0.01052 0.12112 0.04502 -0.16455 0.13747 -0.24749 -0.10391 0.32856 -0.01260 0.37913 0.02871 -0.04817 -0.39698 0.20573 -0.00263 0.09698 0.16707 0.18001 0.20488 0.01058 0.04531 0.08926 -0.06790 0.07704 -0.03885 0.06717 -1.03928 -0.16918 -1.10344 0.67757 0.35236 0.32473 0.34309 -1.01860 -0.50461 0.07745 -0.22475 -0.37814 0.61359 0.06275 -0.05848 0.32616 0.03319 -0.00075 -0.15760 0.02196 0.67052 0.02116 0.03163 -0.19842 -0.12029 0.09129 -0.27568 -0.13919 -0.28715 -0.17129 -0.07979 -0.07981 0.32107 -0.04746 -0.26528 0.06384 0.04878 0.29775 0.34748 0.35452 -0.00259 0.01691 -0.01833 -0.01192 0.01723 0.03134 -0.02633 -0.03213 -0.01707 0.01394 -0.01378 0.03777 0.02877 0.00275 0.00454 -0.00226 0.00696 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85913 0.97689 0.86786 1.08030 1.23602 1.05031 0.36300 0.40206 0.22487 1.13238 0.85935 0.95344 0.89505 1.17694 1.16129 1.10216 0.40733 0.40666 0.33729 1.13255 0.85914 0.97955 0.84713 1.07166 1.11798 1.18291 0.25109 0.39053 0.38197 1.17437 0.81379 0.72098 0.58898 0.85824 0.84380 0.87742 -0.02077 0.00672 -0.01356 1.17429 0.81414 0.72014 0.67166 0.90763 0.89518 0.85738 0.21426 0.12421 0.12610 1.17427 0.81423 0.71985 0.64714 0.90121 0.87298 0.88940 0.14192 0.08968 0.15295 1.17472 0.81366 0.79292 0.39986 0.74131 0.85006 0.83209 0.15141 0.08482 0.05562 1.17431 0.81426 0.72377 0.63412 0.88992 0.90946 0.85086 0.15663 0.16939 0.08117 1.17424 0.81414 0.72329 0.66579 0.91501 0.87964 0.89229 0.18698 0.14652 0.10894 1.17423 0.81408 0.72578 0.67607 0.89557 0.86580 0.92997 0.14534 0.12135 0.17614 1.17440 0.81386 0.74852 0.45370 0.85787 0.81258 0.90835 -0.04926 0.11748 -0.21741 1.17437 0.81401 0.75055 0.56268 0.89487 0.80792 0.91589 0.08136 0.17848 0.19696 1.17437 0.81399 0.75036 0.56218 0.89109 0.81562 0.91265 0.06561 0.21669 0.19558 1.17472 0.81383 0.81107 0.26118 0.86961 0.77501 0.76289 0.12107 0.15064 0.09188 1.17441 0.81410 0.75489 0.53803 0.88532 0.80711 0.91229 0.05310 0.21390 0.08589 1.17441 0.81410 0.75388 0.53858 0.88866 0.80151 0.91501 0.08299 0.16310 0.11515 1.17442 0.81415 0.75538 0.54252 0.90183 0.80702 0.89388 0.15963 0.19177 0.00025 0.51294 0.27820 0.51244 0.23170 0.51347 0.27663 0.51405 0.26460 0.51326 0.27782 0.51425 0.26604 0.50991 0.25324 0.50706 0.25073 0.50544 0.21869 0.50617 0.25144 0.51582 0.23081 0.51818 0.23720 0.51575 0.25579 0.51629 0.25719 0.51566 0.25358 0.47299 0.14869 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 O O O 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 H H H -0.192983 -0.431900 -0.214501 0.150032 -0.504983 -0.403629 0.103529 -0.403891 -0.506846 -0.524331 0.379921 -0.377103 -0.398131 0.168100 -0.239047 -0.247381 -0.240842 0.208867 0.255855 0.209902 0.221347 0.208914 0.219711 0.236856 0.242211 0.275864 0.242391 0.253370 0.244626 0.228462 0.226525 0.230760 0.378324 0.00000 -1.07388159e-01 4.75270496e-01 -1.59822414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2730 1.2080 -4.0623 4.2469 -98.7804 -96.4576 -103.3784 3.8717 1.1284 6.1958 0.7584 3.0812 -3.8396 3.8717 1.1284 6.1958 23.4479 -19.6692 -17.2547 4.7223 23.3601 -30.4195 24.5052 3.1032 -9.6937 23.2541 -2157.4870 -1524.3975 -958.8794 131.0387 -34.8039 5.0903 141.2532 -6.5254 83.8724 -603.9385 -550.4343 -426.5783 48.8728 -56.2584 38.8689 0 -767.7827178 3.65E-9 6.87E-5 0.5638885,2.2907668,-2.8546553,2.878546,0.8389168,4.6063915 C01 [X(C14H16O3)] -0.1073882 0.4752705 -1.5982241 @ 0.000078514 0.000006258 0.000178113 -0.000029915 -0.000034004 -0.000118148 0.000210397 0.000009215 0.000064228 0.000227435 -0.000060232 -0.000088356 -0.000014443 0.000096517 0.000052013 -0.000034465 0.000021601 -0.000002456 -0.000347786 -0.000124813 -0.000163203 0.000011293 -0.000036533 0.000009937 0.000013833 0.000149439 -0.000048534 -0.000023093 0.000113392 0.000083214 -0.000060760 0.000031393 0.000024401 0.000066127 0.000010086 -0.000079159 0.000046824 -0.000024811 0.000040051 -0.000172098 -0.000061875 0.000075198 -0.000011366 0.000000256 0.000002512 -0.000027534 0.000013737 -0.000014276 0.000008184 0.000001566 -0.000012882 -0.000014115 -0.000021715 0.000008711 -0.000020161 0.000005538 -0.000000963 -0.000021769 0.000008362 0.000014610 0.000007188 -0.000024931 0.000024057 0.000005971 -0.000014461 0.000023567 0.000020048 -0.000000644 0.000026484 -0.000001935 -0.000016146 0.000017133 0.000028110 -0.000017707 0.000000179 0.000046055 -0.000026185 -0.000023700 0.000013911 -0.000023995 -0.000051508 -0.000001573 0.000005434 0.000016063 -0.000021020 0.000019446 -0.000029459 0.000003929 0.000007622 -0.000011797 -0.000010025 -0.000007333 -0.000010964 -0.000000507 0.000001502 -0.000009991 0.000024748 -0.000005978 0.000004924 216.1479999999999 AuxInfo=1/0/N:17,15,16,8,6,12,13,9,5,10,11,7,14,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.1,17.1/rA:33O1OO1CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s7s8;s4;s4;s11;s11;s2s3s10;s12;s13;s15s16;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000199032 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,15,16,8,6,12,13,9,5,10,11,7,14,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.1,17.1/rA:33O1OO1CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s7s8;s4;s4;s11;s11;s2s3s10;s12;s13;s15s16;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29422.inp" -scrdir="/scratch/" chk=000199032-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199032 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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| 0.000667 0.000132 0.098791 0.025536 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.586051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.0580712654 202 472 202 62 62 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,8,6,12,13,9,5,10,11,7,14,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.1,17.1/rA:33O1OO1CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s7s8;s4;s4;s11;s11;s2s3s10;s12;s13;s15s16;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.080939 0.000000 4.959056 2.315629 0.000000 2.471533 3.094799 3.577808 0.000000 3.501994 3.089014 4.469722 1.568022 0.000000 4.102242 4.515713 5.851237 2.609691 1.545608 0.000000 1.259740 4.553482 4.771938 1.560010 2.498116 2.938310 0.000000 3.518882 5.610031 6.623168 3.065997 2.548174 1.543989 2.532292 0.000000 2.437002 5.637782 6.087833 2.615555 2.968109 2.548263 1.524347 1.556186 0.000000 2.745069 2.433620 2.469548 1.569258 2.586488 3.979098 2.529110 4.436945 3.938434 0.000000 3.462096 3.536237 3.544551 1.548975 2.613359 3.212082 2.526948 3.803993 3.161714 2.539048 0.000000 3.533480 4.597326 3.889071 2.562003 3.904555 4.385273 2.929713 4.617859 3.547918 3.209281 1.420710 0.000000 4.814959 3.555035 3.934555 2.600305 2.998242 3.382600 3.772884 4.378212 4.119619 3.512578 1.417355 2.436483 0.000000 4.229623 1.411180 1.249004 2.599815 3.294670 4.744344 3.907161 5.552917 5.194746 1.513437 2.955066 3.676934 3.418558 0.000000 4.894944 5.464650 4.548110 3.871182 5.064136 5.391521 4.295295 5.709948 4.684826 4.465544 2.464973 1.411076 2.820197 4.610023 0.000000 5.888790 4.619303 4.584113 3.896387 4.402905 4.613275 4.910582 5.519476 5.133279 4.687568 2.461242 2.814711 1.413363 4.404324 2.439457 0.000000 5.929354 5.480736 4.868194 4.400945 5.271761 5.491801 5.128254 6.103306 5.376182 5.085835 2.853621 2.448342 2.452177 4.926240 1.413765 1.412651 0.000000 3.447525 3.317287 4.807147 2.173545 1.109393 2.169614 2.739867 2.788949 3.332381 2.713410 3.534703 4.713472 4.062444 3.571621 5.973447 5.474430 6.297099 0.000000 4.430949 2.402009 4.165075 2.197298 1.103152 2.204922 3.470665 3.517174 3.995394 2.848728 2.862199 4.260929 2.797388 3.017084 5.256060 4.157150 5.220902 1.763130 0.000000 5.022637 4.899404 6.549497 3.551437 2.175455 1.106909 3.936826 2.185717 3.510655 4.754128 4.203247 5.445034 4.159704 5.391286 6.404184 5.354358 6.371221 2.487420 2.513293 0.000000 4.616526 4.762013 5.931130 2.901472 2.192766 1.106942 3.366151 2.177340 2.839515 4.374908 2.926993 4.045055 2.775157 4.955012 4.814682 3.810246 4.722833 3.094710 2.558828 1.777293 0.000000 3.524215 5.810969 6.932897 3.482818 2.837403 2.184268 2.829112 1.108219 2.187803 4.590314 4.541202 5.370308 5.210687 5.798674 6.574078 6.446043 7.047687 2.623835 3.831293 2.493362 3.092259 0.000000 4.435534 6.580226 7.609484 4.062765 3.513531 2.196030 3.483509 1.105996 2.186290 5.499123 4.558026 5.276439 4.970275 6.567404 6.208745 5.952531 6.512522 3.811946 4.371996 2.554743 2.491520 1.780640 0.000000 2.540577 6.577601 6.883982 3.541148 3.957155 3.517605 2.147036 2.215287 1.103210 4.672326 4.121666 4.256398 5.163257 6.037769 5.353041 6.101404 6.188202 4.131154 5.023156 4.366999 3.860855 2.511325 2.566583 0.000000 3.135240 5.863071 6.154834 2.884588 3.378047 2.819514 2.154528 2.179731 1.107739 4.316495 2.843956 3.044372 3.650864 5.386830 3.946199 4.432663 4.562678 4.020102 4.244874 3.835400 2.660705 3.091472 2.483044 1.794208 0.000000 2.444718 3.346318 2.585820 2.191330 3.510812 4.752037 2.632907 4.952515 4.129195 1.100815 2.864037 3.021740 4.043138 2.119671 4.257101 5.033553 5.129918 3.630993 3.892247 5.627542 5.085489 5.115285 5.983177 4.684616 4.461133 0.000000 2.848499 2.673531 3.171321 2.191038 2.694147 4.126586 2.837528 4.494170 4.214467 1.105920 3.489342 4.233649 4.399775 2.147281 5.536962 5.664752 6.151921 2.354546 3.015186 4.736188 4.761789 4.379458 5.597863 4.844606 4.824754 1.778282 0.000000 2.864037 5.033982 4.127453 2.748909 4.246315 4.783715 2.629283 4.716319 3.414642 3.170631 2.183224 1.097310 3.434167 3.935513 2.170303 3.911866 3.437357 4.858887 4.782842 5.874920 4.639183 5.327771 5.422176 3.888862 3.105618 2.663418 4.089890 0.000000 5.231913 3.201515 4.210750 2.821772 2.632150 3.004666 4.130098 4.294955 4.418639 3.710421 2.183364 3.435461 1.094479 3.504967 3.914477 2.166983 3.435492 3.674322 2.120875 3.540458 2.466387 5.044521 4.882382 5.515088 4.111788 4.477326 4.403159 4.349303 0.000000 5.335919 6.385103 5.187471 4.735103 6.030315 6.339918 4.931823 6.488105 5.305236 5.205876 3.452993 2.173860 3.915840 5.401530 1.095693 3.435171 2.180123 6.881812 6.290512 7.382894 5.787565 7.328880 6.944193 5.804205 4.553103 4.796882 6.263868 2.491472 5.010119 0.000000 6.897309 5.060414 5.245473 4.772988 5.022761 5.131674 5.866934 6.188018 5.999310 5.544207 3.449165 3.910695 2.174943 5.088546 3.434905 1.096023 2.178180 6.099301 4.600083 5.703455 4.250805 7.124103 6.532512 6.997119 5.290599 5.989598 6.465837 5.007826 2.485940 4.344648 0.000000 6.955959 6.410239 5.683264 5.496350 6.337434 6.488587 6.186614 7.093888 6.363352 6.135797 3.949200 3.442441 3.445908 5.878492 2.182404 2.181694 1.095579 7.375948 6.236915 7.329106 5.648277 8.071504 7.419383 7.127835 5.480457 6.131845 7.213061 4.342063 4.338802 2.516331 2.513965 0.000000 5.993664 0.996270 2.369575 3.987451 4.001088 5.350946 5.477251 6.525520 6.548286 3.287372 4.176732 5.147745 3.971271 1.966900 5.822951 4.810590 5.682907 4.278060 3.193916 5.680352 5.484100 6.769909 7.459026 7.508282 6.687971 4.071266 3.579590 5.662261 3.603192 6.720743 5.100706 6.505115 0.000000 C14H16O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,15,16,8,6,12,13,9,5,10,11,7,14,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.1,17.1/rA:33O1OO1CCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6;s7s8;s4;s4;s11;s11;s2s3s10;s12;s13;s15s16;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5523074 0.4460280 0.3554054 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= 9045 NPrTT= 46158 LenC2= 8489 LenP2D= 28632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.91D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.420220772676 -767.363630508898 0.056590263778 -767.625785380484 -0.262154871586 -767.602048919613 0.023736460872 -767.746756322700 -0.144707403087 -767.781348685337 -0.034592362637 -767.782195286159 -0.000846600823 -767.782548645848 -0.000353359689 -767.782563193737 -0.000014547889 -767.782564924129 -0.000001730392 -767.782764147228 -0.000199223099 -767.782764562054 -0.000000414826 -767.782764335713 0.000000226342 -767.782764641343 -0.000000305631 -767.782764651865 -0.000000010521 -767.782764652541 -0.000000000676 -767.782764652709 -0.000000000168 -767.782764652744 -0.000000000034 -767.782764652720 0.000000000024 -767.782764653 19 7.639793599515e+02 -4.262751160133e+03 1.494930964264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389097. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 2.63D+02 5.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 7.64D+01 3.04D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 2.66D-01 4.37D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.25D-04 6.90D-04. 66 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 1.53D-08 9.71D-06. 5 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 1.14D-12 8.74D-08. 3 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 6.75D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.249 17.473 136.579 2.814 -2.606 148.856 268.631 52.748 228.480 7.800 -4.462 316.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2587.900S Thu Nov 2 23:13:04 2017 -18.81081 -18.76589 -18.76421 -10.03788 -9.99391 -9.94173 -9.92557 -9.91600 -9.91276 -9.91182 -9.91148 -9.91130 -9.90980 -9.90915 -9.90756 -9.90595 -9.90258 -1.01518 -0.96023 -0.93445 -0.79421 -0.76363 -0.72745 -0.68313 -0.68020 -0.66999 -0.64201 -0.58183 -0.55442 -0.55270 -0.53418 -0.52952 -0.48827 -0.45771 -0.44209 -0.43462 -0.42256 -0.41308 -0.41060 -0.40373 -0.39329 -0.38968 -0.38643 -0.37641 -0.37476 -0.35924 -0.34905 -0.34081 -0.33663 -0.33458 -0.32477 -0.31814 -0.30847 -0.30558 -0.29338 -0.28859 -0.28082 -0.27468 -0.23302 -0.23108 -0.22930 -0.20262 -0.07428 -0.05410 -0.04658 -0.04156 0.03625 0.07569 0.07947 0.08968 0.09409 0.10623 0.10824 0.11264 0.12434 0.12990 0.13233 0.13422 0.13820 0.14820 0.14965 0.16220 0.16793 0.17414 0.17789 0.18055 0.18799 0.19738 0.20187 0.20373 0.20895 0.21466 0.22500 0.23674 0.24654 0.25277 0.26322 0.26927 0.27313 0.27792 0.28795 0.30317 0.30743 0.31008 0.32627 0.33197 0.34146 0.34909 0.36127 0.36754 0.37313 0.38244 0.38449 0.39408 0.40034 0.40072 0.41007 0.41578 0.42705 0.43796 0.44817 0.46002 0.47086 0.47992 0.48014 0.49043 0.49372 0.50833 0.52409 0.53524 0.53594 0.56078 0.56596 0.59367 0.60277 0.61033 0.61391 0.62996 0.63771 0.64944 0.66153 0.69106 0.71422 0.73100 0.74051 0.77899 0.78718 0.79939 0.82698 0.84045 0.84711 0.86572 0.88499 0.90069 0.91282 0.92990 0.94250 0.95468 0.96316 0.99019 0.99816 1.02341 1.03626 1.04279 1.05958 1.08200 1.12145 1.14031 1.15121 1.15887 1.16457 1.19001 1.20437 1.24329 1.26500 1.28653 1.31778 1.36123 1.40166 1.43813 1.47926 1.52796 1.62472 1.70589 1.72982 22.30887 22.42522 22.48136 22.55338 22.56092 22.56172 22.61172 22.63534 22.66079 22.66500 22.68431 22.69021 22.72179 22.77861 41.46526 41.53219 41.54949 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 O O O 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 H H H -0.192936 -0.431863 -0.214551 0.149862 -0.505222 -0.403393 0.103365 -0.403808 -0.506909 -0.524190 0.380103 -0.377101 -0.398187 0.168081 -0.239120 -0.247276 -0.240790 0.208950 0.255879 0.209863 0.221282 0.208877 0.219680 0.236886 0.242253 0.275872 0.242401 0.253368 0.244606 0.228488 0.226504 0.230725 0.378299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.192936 -0.053564 -0.214551 0.149862 -0.040392 0.027753 0.103365 0.024749 -0.027769 -0.005916 0.380103 -0.123733 -0.153582 0.168081 -0.010632 -0.020772 -0.010065 0.00000 3.34902089e-01 -6.58688318e-01 -1.49869526e+00 1.60249126e+02 1.74728037e+01 1.36579421e+02 2.81430028e+00 -2.60564335e+00 1.48855586e+02 -9.6487 -6.8351 0.0004 0.0004 0.0006 11.4520 27.5100 45.7447 53.3525 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 27.2377 45.6496 53.2413 70.6563 90.3335 122.0430 136.6986 179.8326 226.2728 251.6292 253.8137 301.1414 353.9010 366.7504 404.6760 405.3281 426.2660 461.7302 488.7960 512.8329 540.8732 581.9139 612.6841 618.7555 657.5387 684.6956 705.2003 715.7983 760.2851 796.8565 800.9883 835.6096 857.0289 869.3110 887.4843 905.3137 926.7114 956.6621 961.4179 982.3941 991.4335 998.4339 1025.2217 1030.9663 1051.2284 1080.8428 1082.4214 1091.3777 1114.8118 1120.9964 1139.6275 1172.7971 1175.7336 1198.2167 1213.4304 1239.5614 1256.1452 1262.8279 1298.7584 1304.0214 1315.3975 1327.0706 1337.5063 1341.0194 1349.7817 1375.9129 1435.3286 1445.1918 1447.4326 1466.6211 1469.3645 1481.0745 1486.7774 1588.7672 1608.0924 1618.1527 1667.4146 2981.0730 2983.1790 2989.0354 2992.5845 3017.4404 3040.0691 3051.7588 3062.9581 3079.4418 3106.9917 3117.5186 3126.3963 3140.2266 3152.5762 3165.4977 3505.5258 9.1988 4.5722 5.9548 5.5009 4.7973 4.1769 2.9941 3.6979 5.4295 2.7922 4.1727 3.0598 3.7040 2.4842 2.8251 3.7780 2.2199 4.0910 2.0145 3.5734 3.5168 3.5710 2.2830 3.0432 2.8265 2.9505 2.3336 2.3908 2.1006 2.4940 2.7425 1.9995 1.2669 2.5764 2.9875 1.5749 1.4315 2.2938 2.4286 1.3924 5.8683 1.3316 2.3583 2.1598 2.6531 1.7738 2.0422 1.5414 2.2904 1.9607 1.8003 1.5070 1.2370 1.1219 1.6521 1.7687 1.2751 1.6356 1.4084 1.4221 1.8231 1.3809 1.3832 1.3952 1.4666 6.7779 2.2183 1.0868 1.0981 1.0842 1.0987 1.4726 1.4015 5.9930 6.5292 8.8398 8.4658 1.0681 1.0607 1.0630 1.0616 1.0638 1.0992 1.1007 1.0959 1.1001 1.0971 1.0874 1.0863 1.0919 1.0946 1.1010 1.0637 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