Gaussian 09 GINC-KIMIK2027 CBGUSER 000251668 EM64L-G09RevD.01 8-Feb-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 256.23829999999987 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,8,7,6,5,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.2/rA:35SONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s3s4;s5;s6;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20317.inp" -scrdir="/scratch/" chk=000251668.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 000251668 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 32 16 14 14 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 19 6 26 19 33 34 19 35 6 7 20 8 21 9 10 11 12 13 22 14 23 15 24 16 25 17 27 17 28 18 29 18 30 31 32 1.8254 1.7882 1.4245 0.9952 1.4037 1.0092 1.0108 1.2896 1.016 1.5463 1.5 1.1253 1.5145 1.1227 1.4035 1.405 1.4026 1.4015 1.3979 1.0918 1.3967 1.0894 1.3977 1.089 1.3974 1.0909 1.3979 1.0892 1.3987 1.0891 1.3983 1.0882 1.3986 1.0884 1.0883 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 19 33 19 1 1 1 6 6 7 2 2 2 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 1 3 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 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 19 26 33 34 34 35 6 7 20 7 20 20 5 8 21 8 21 21 9 10 10 11 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 27 27 17 28 28 18 29 29 18 30 30 14 31 31 16 32 32 3 4 4 105.8097 111.4231 118.6915 119.6665 113.6054 120.8074 113.1066 103.3822 108.9755 113.3196 106.8597 111.2023 108.7508 111.6919 101.1842 114.3077 109.5175 110.578 121.3208 119.124 119.5552 119.1553 121.1731 119.6426 120.0086 120.6356 119.3558 120.1361 120.1356 119.728 120.0948 120.2588 119.6449 120.0894 119.9527 119.9569 120.3182 119.7153 119.9665 120.1909 119.8222 119.9869 120.1493 119.8533 119.9966 120.1868 119.8118 120.0014 119.7904 120.1282 120.0813 119.8253 120.0971 120.077 110.7232 119.6617 129.4592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 5 5 26 26 26 33 33 34 34 35 35 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 19 19 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 7 20 3 4 5 8 21 1 4 1 4 1 3 2 8 21 2 8 21 2 8 21 9 10 9 10 9 10 11 12 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 18 29 18 29 18 30 18 30 14 31 14 31 13 31 13 31 16 32 16 32 15 32 15 32 -86.8049 150.2451 31.8908 -163.5447 20.5734 -58.8615 68.2145 -174.1243 164.9108 -19.7251 18.0766 -166.5593 -179.5299 5.4608 102.4674 -23.098 -147.7987 -140.278 94.1565 -30.5441 -17.4471 -143.0126 92.2868 52.9213 -127.064 -69.8874 110.1273 169.716 -10.2692 142.1067 -35.9265 -93.8877 88.0792 30.2482 -147.785 -179.8194 0.0971 0.1657 -179.9178 -179.9535 -0.146 0.061 179.8685 -179.311 0.2388 -1.2472 178.3026 179.1559 -0.4863 1.1321 -178.51 -0.245 179.7294 179.8374 -0.1882 -0.2101 179.8376 179.9816 0.0294 0.5351 -179.7915 -179.0175 0.6559 -0.3049 179.7235 179.3372 -0.6343 0.0962 -179.9144 -179.8782 0.1113 0.1317 -179.8577 -179.9162 0.0944 0.2974 -179.9877 -179.3756 0.3394 -0.4128 179.8722 179.5587 -0.1563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10280 LenP2D= 32981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00418 0.00779 0.00855 0.01176 0.01274 0.01495 0.01510 0.01742 0.02047 0.02061 0.02080 0.02090 0.02100 0.02108 0.02111 0.02111 0.02112 0.02115 0.02116 0.02118 0.02121 0.02128 0.02136 0.02229 0.02524 0.02947 0.04597 0.04847 0.05990 0.06191 0.07627 0.07909 0.10504 0.15004 0.15521 0.15947 0.15977 0.15989 0.15997 0.15998 0.16000 0.16000 0.16003 0.16013 0.16039 0.16147 0.17453 0.18893 0.19491 0.21738 0.21916 0.21999 0.22016 0.22046 0.22271 0.23416 0.23823 0.23935 0.24715 0.25516 0.25830 0.28723 0.30854 0.31232 0.31380 0.32544 0.33610 0.34738 0.34826 0.34894 0.34912 0.34933 0.34996 0.35006 0.35018 0.35050 0.35126 0.38204 0.41561 0.41644 0.41777 0.41943 0.43482 0.44645 0.45128 0.45233 0.45447 0.45555 0.45798 0.45903 0.45938 0.46037 0.46177 0.46286 0.48078 0.60401 0.69739 1.24378 RFO step: Lambda=-2.07353624D-06. 1 2 3 0.00213983 0.00000227 0.00000000 0.00000582 0.00000564 0.00000564 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 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 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 3.66003 3.47155 2.72857 1.96476 2.61472 1.92502 1.92472 2.48162 1.95239 2.97323 2.86586 2.08929 2.88854 2.10952 2.68264 2.68182 2.67733 2.67676 2.66714 2.06993 2.67082 2.07326 2.67137 2.07316 2.66958 2.06667 2.67333 2.07060 2.67151 2.07084 2.67275 2.07146 2.67483 2.07188 2.07082 2.07178 1.74862 1.95118 2.10700 2.10502 2.07085 2.04677 1.96151 1.89543 1.79017 2.02930 1.85032 1.92139 1.93365 1.92115 1.91072 2.01089 1.79946 1.88188 2.13474 2.07621 2.07209 2.10814 2.09699 2.07788 2.10339 2.09100 2.08879 2.10873 2.08427 2.09019 2.10574 2.08778 2.08966 2.10167 2.06550 2.11553 2.10090 2.08771 2.09457 2.09455 2.09193 2.09668 2.09476 2.09207 2.09632 2.09925 2.09152 2.09233 2.08666 2.09848 2.09804 2.08675 2.09756 2.09877 1.96388 2.08771 2.23138 -1.53791 2.47519 0.44174 -2.67093 0.49096 0.09799 2.34252 -1.87502 -2.92149 0.19775 0.19314 -2.97080 -3.06508 0.10026 1.05192 -1.14325 3.09456 -3.03189 1.05613 -0.98925 -0.89047 -3.08563 1.15218 0.90921 -2.25031 -1.32299 1.80067 2.85640 -0.30312 2.50549 -0.61577 -1.57611 1.58582 0.42217 -2.69908 3.12545 -0.01465 0.00175 -3.13836 -3.11725 0.02493 0.00707 -3.13394 3.13784 -0.00572 -0.02387 3.11575 -3.13488 0.03985 0.02670 -3.08176 -0.00790 3.13788 3.13221 -0.00520 -0.00976 3.13970 3.13125 -0.00248 0.00530 3.13838 -3.13432 -0.00124 -0.01105 -3.13904 3.09644 -0.03155 0.00523 -3.13981 -3.14057 -0.00242 0.00354 -3.13461 3.13725 -0.00090 0.01066 3.13615 -3.12240 0.00309 -0.00780 -3.13329 3.12017 -0.00531 0.00009 -0.00004 0.00011 0.00044 -0.00004 -0.00001 0.00000 -0.00014 -0.00005 0.00006 0.00001 0.00001 -0.00006 0.00004 -0.00006 -0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00000 -0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00011 0.00066 0.00002 0.00000 -0.00002 0.00020 0.00018 -0.00012 0.00003 -0.00015 0.00008 0.00000 0.00042 -0.00008 -0.00012 -0.00024 -0.00005 0.00007 -0.00007 0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00012 -0.00026 0.00014 -0.00022 -0.00007 -0.00004 0.00003 -0.00003 0.00012 0.00006 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00003 0.00015 0.00010 0.00017 0.00002 -0.00003 0.00004 -0.00002 -0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00016 -0.00014 0.00015 0.00017 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00006 -0.00019 -0.00013 0.00025 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00039 0.00012 0.00000 0.00022 0.00007 -0.00003 0.00001 -0.00008 0.00001 0.00004 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 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0.00036 0.00011 0.00008 0.00009 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00018 0.00004 0.00005 -0.00009 -0.00016 -0.00006 -0.00020 -0.00010 0.00003 -0.00004 0.00005 -0.00002 -0.00007 0.00000 -0.00005 0.00002 -0.00002 -0.00014 0.00012 -0.00001 0.00001 0.00014 -0.00009 0.00004 -0.00001 0.00024 0.00002 0.00061 -0.00005 0.00002 0.00003 -0.00003 -0.00002 0.00009 -0.00001 -0.00001 -0.00027 0.00003 -0.00011 -0.00007 0.00000 0.00002 -0.00009 0.00008 -0.00008 0.00000 -0.00013 0.00004 -0.00008 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00007 -0.00001 -0.00002 -0.00001 -0.00013 0.00020 0.00016 -0.00007 -0.00011 0.00029 0.00011 -0.00003 0.00051 -0.00053 0.00028 -0.00021 0.00043 0.00049 -0.00041 -0.00051 0.00005 -0.00012 -0.00026 0.00006 0.00019 -0.00009 0.00006 0.00003 -0.00008 -0.00001 0.00009 -0.00012 0.00008 0.00005 -0.00002 -0.00007 0.00009 -0.00002 -0.00019 0.00020 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00006 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0.00003 0.00017 0.00009 0.00004 -0.00016 -0.00021 -0.00012 -0.00006 -0.00001 0.00006 0.00009 0.00006 -0.00027 -0.00030 -0.00003 0.00006 -0.00018 -0.00009 -0.00022 -0.00009 -0.00018 -0.00004 0.00024 0.00010 0.00017 0.00004 -0.00008 -0.00022 -0.00005 -0.00019 0.00006 0.00019 -0.00003 0.00010 3.66009 3.47160 2.72846 1.96562 2.61466 1.92503 1.92475 2.48153 1.95233 2.97293 2.86596 2.08929 2.88849 2.10962 2.68250 2.68176 2.67725 2.67679 2.66709 2.06995 2.67076 2.07325 2.67125 2.07319 2.66952 2.06664 2.67328 2.07059 2.67150 2.07083 2.67274 2.07144 2.67481 2.07187 2.07080 2.07177 1.74808 1.95227 2.10716 2.10491 2.07072 2.04745 1.96136 1.89536 1.79063 2.02905 1.85065 1.92117 1.93423 1.92162 1.91042 2.01073 1.79917 1.88148 2.13449 2.07631 2.07225 2.10812 2.09698 2.07789 2.10334 2.09104 2.08880 2.10862 2.08434 2.09023 2.10575 2.08773 2.08970 2.10166 2.06522 2.11582 2.10086 2.08772 2.09460 2.09454 2.09193 2.09669 2.09475 2.09209 2.09632 2.09921 2.09152 2.09237 2.08672 2.09841 2.09805 2.08678 2.09750 2.09879 1.96437 2.08695 2.23168 -1.53918 2.47442 0.44103 -2.66770 0.49286 0.09581 2.34094 -1.87699 -2.92022 0.20048 0.19114 -2.97135 -3.06399 0.09979 1.05448 -1.14169 3.09688 -3.02978 1.05724 -0.98739 -0.88854 -3.08471 1.15385 0.90724 -2.25233 -1.32449 1.79911 2.85481 -0.30477 2.50527 -0.61511 -1.57527 1.58754 0.42229 -2.69809 3.12543 -0.01443 0.00178 -3.13808 -3.11720 0.02486 0.00706 -3.13407 3.13865 -0.00456 -0.02393 3.11605 -3.13571 0.03916 0.02673 -3.08159 -0.00781 3.13792 3.13204 -0.00541 -0.00988 3.13964 3.13124 -0.00242 0.00538 3.13843 -3.13459 -0.00154 -0.01108 -3.13898 3.09626 -0.03164 0.00501 -3.13990 -3.14074 -0.00246 0.00377 -3.13451 3.13742 -0.00087 0.01057 3.13594 -3.12246 0.00291 -0.00775 -3.13310 3.12014 -0.00521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000659 0.000091 0.007238 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.809338e-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 R35 R36 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 19 6 26 19 33 34 19 35 6 7 20 8 21 9 10 11 12 13 22 14 23 15 24 16 25 17 27 17 28 18 29 18 30 31 32 1.9368 1.8371 1.4439 1.0397 1.3836 1.0187 1.0185 1.3132 1.0332 1.5734 1.5165 1.1056 1.5286 1.1163 1.4196 1.4192 1.4168 1.4165 1.4114 1.0954 1.4133 1.0971 1.4136 1.0971 1.4127 1.0936 1.4147 1.0957 1.4137 1.0958 1.4144 1.0962 1.4155 1.0964 1.0958 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 6 19 19 33 19 1 1 1 6 6 7 2 2 2 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 1 3 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 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 19 26 33 34 34 35 6 7 20 7 20 20 5 8 21 8 21 21 9 10 10 11 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 27 27 17 28 28 18 29 29 18 30 30 14 31 31 16 32 32 3 4 4 100.1884 111.7946 120.7224 120.6088 118.6512 117.271 112.3862 108.6003 102.5695 116.27 106.0158 110.0878 110.79 110.0737 109.4765 115.2158 103.1014 107.8237 122.3116 118.9584 118.7223 120.7873 120.1489 119.0537 120.5155 119.8057 119.6787 120.8211 119.4197 119.7592 120.65 119.6211 119.7288 120.4166 118.3446 121.2109 120.3726 119.6168 120.0101 120.0088 119.8588 120.1309 120.0211 119.8669 120.1102 120.2784 119.8354 119.8816 119.5566 120.2342 120.2089 119.5617 120.1811 120.2508 112.5219 119.6171 127.8489 -DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001 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 19 19 19 5 5 26 26 26 33 33 34 34 35 35 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 19 19 6 6 6 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 6 7 20 3 4 5 8 21 1 4 1 4 1 3 2 8 21 2 8 21 2 8 21 9 10 9 10 9 10 11 12 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 18 29 18 29 18 30 18 30 14 31 14 31 13 31 13 31 16 32 16 32 15 32 15 -88.1155 141.818 25.3099 -153.0332 28.1301 5.6142 134.2166 -107.4305 -167.3891 11.3302 11.0662 -170.2145 -175.6163 5.7446 60.2705 -65.5033 177.3053 -173.7148 60.5115 -56.6799 -51.0199 -176.7936 66.015 52.0941 -128.933 -75.802 103.1709 163.6597 -17.3675 143.5537 -35.281 -90.3047 90.8606 24.1886 -154.6462 179.0753 -0.8395 0.1002 -179.8147 -178.6052 1.4282 0.4049 -179.5617 179.7853 -0.3278 -1.3674 178.5195 -179.6155 2.2833 1.5297 -176.5716 -0.4526 179.7871 179.4623 -0.2979 -0.559 179.8914 179.4075 -0.1421 0.3034 179.8157 -179.5834 -0.0711 -0.6333 -179.8536 177.4127 -1.8075 0.2994 -179.8979 -179.9413 -0.1386 0.2026 -179.6002 179.751 -0.0518 0.6106 179.6883 -178.9005 0.1772 -0.4472 -179.5242 178.7727 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23829999999987 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,8,7,6,5,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.2/rA:35SONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s3s4;s5;s6;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.608005 0.000000 2.635286 5.149513 0.000000 2.672753 3.074981 2.436100 0.000000 1.825402 2.415841 4.119763 3.033760 0.000000 2.817559 1.424463 4.956506 3.442885 1.546314 0.000000 2.617149 3.650277 5.091742 4.437255 1.499982 2.545070 0.000000 2.964859 2.432609 4.963440 3.873289 2.571541 1.514502 3.422730 0.000000 3.009512 4.559953 5.572678 5.332638 2.531526 3.218440 1.403534 3.542740 0.000000 3.752306 4.354168 5.945539 5.183726 2.505042 3.541079 1.404964 4.675784 2.426761 0.000000 3.772888 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6.846297 4.347453 0.000000 6.382153 5.782211 8.986827 7.955604 5.532137 4.738051 5.217151 3.449394 4.548794 6.069601 2.177903 3.921647 4.883209 6.320027 1.096167 3.440790 5.785550 2.181175 7.864600 6.498399 4.731132 4.178582 6.802282 2.503537 5.014179 6.656756 4.803398 7.192214 0.000000 5.151863 4.875808 7.002685 6.458562 5.525946 4.728776 6.122766 3.446356 5.674146 7.480904 3.916307 2.176899 6.722706 8.305037 3.439264 1.096392 7.977238 2.179896 6.205505 6.449045 5.538542 4.715536 8.031925 5.013278 2.525082 5.492085 6.725296 9.355248 4.347979 0.000000 6.384007 7.684931 8.543476 8.278027 5.459252 6.307211 3.943352 6.395489 3.444956 3.442660 5.835241 7.437144 2.182503 2.181362 6.424613 7.906541 1.095830 7.450108 7.814698 5.913871 6.076845 4.345210 4.347112 5.233048 8.077385 7.869788 2.514483 2.515161 6.340799 8.832421 0.000000 6.465821 6.113136 8.801484 8.097092 6.301319 5.468414 6.376808 3.939874 5.619545 7.561446 3.443843 3.446539 6.242719 8.033689 2.182079 2.183820 7.447797 1.096340 7.866775 7.335317 5.909565 4.800748 8.284617 4.347822 4.360049 6.921786 6.011870 9.035265 2.515436 2.514022 8.092280 0.000000 3.653379 5.153891 1.018679 2.721138 4.959088 5.727736 6.058537 6.585538 6.768463 6.748512 7.889462 6.378737 7.962209 7.953007 8.840847 7.518735 8.499358 8.679058 2.095793 4.611111 6.551399 6.594544 6.546144 8.298365 5.531626 4.209575 8.633760 8.615663 9.850611 7.657385 9.498417 9.590220 0.000000 2.742095 5.292647 1.018518 3.311886 4.391292 5.441546 5.170714 6.094117 5.616599 5.958427 7.257335 5.917862 6.698963 6.996950 8.110103 6.931873 7.327019 7.966374 2.094513 4.317002 6.320051 5.404198 6.008866 7.673625 5.259331 4.509491 7.261777 7.742569 9.059916 7.115161 8.267931 8.828691 1.752153 0.000000 3.684938 3.410221 2.643250 1.033160 3.989017 4.311967 5.363285 5.500910 6.420451 5.895151 6.802509 5.602964 7.700513 7.273340 7.952436 6.950529 8.077902 8.019841 2.008802 3.348739 4.891824 6.412156 5.430622 7.058780 4.820655 2.384872 8.547617 7.851422 8.936373 7.305037 9.144068 9.042415 2.549676 3.636831 0.000000 0.3662481 0.3218374 0.2066267 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10228 LenP2D= 32753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1162.50245982526 -1162.52529171918 -0.022831893918 -1162.76756924842 -0.242277529239 -1162.69545642292 0.072112825492 -1162.85194897233 -0.156492549411 -1162.85681653507 -0.004867562737 -1162.85700278565 -0.000186250578 -1162.85711656089 -0.000113775242 -1162.85712282580 -0.000006264910 -1162.85715153084 -0.000028705042 -1162.85715205025 -0.000000519403 -1162.85715196392 0.000000086324 -1162.85715220114 -0.000000237218 -1162.85715222595 -0.000000024808 -1162.85715222678 -0.000000000831 -1162.85715222699 -0.000000000212 -1162.85715222701 -0.000000000018 -1162.85715222698 0.000000000033 -1162.85715223 18 1.158844992637e+03 -5.815827203746e+03 1.950027869703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15001798e+00 -5.58737965e-01 1.41404529e+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 16 8 7 7 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 1 1 1 -0.006310898 0.004014620 0.036958652 0.001533304 -0.022329113 -0.022265058 -0.003000752 0.001307163 -0.009202091 0.008813440 0.002412673 -0.023925857 -0.011343024 0.000868820 -0.016279204 0.007257259 0.005800613 -0.013566073 -0.005184760 -0.001825758 -0.006324519 -0.000193529 0.010470099 -0.008600555 0.007199419 0.002209191 0.004730573 -0.001564838 -0.002957463 -0.003479524 0.000629388 0.003618700 -0.001024332 -0.002792788 -0.006156427 -0.002165879 0.005814671 0.004273635 0.006321040 -0.007889835 0.005096003 -0.005704095 0.005486125 0.007959593 0.003315192 0.000487715 -0.008651214 0.001709726 -0.003280831 0.010250783 0.000649229 0.007979307 -0.000220538 0.006730752 -0.001704387 -0.007259994 0.015747282 0.009330521 0.005841889 0.008149994 -0.002116918 -0.002832677 0.012436669 0.000356207 -0.001561471 0.001687203 -0.001730033 -0.003625267 -0.002420628 -0.001276604 0.003722588 -0.003029967 -0.001060094 -0.002650205 -0.000131854 -0.007124954 0.000405064 0.005118099 0.002219808 0.002740919 0.002997597 -0.003585865 0.001912552 -0.002367037 0.003314652 0.004265418 0.001249799 0.001418231 -0.004706576 0.001779291 -0.001471741 0.004902855 0.000631381 0.004649173 -0.000535066 0.003250953 -0.000110918 -0.012640993 -0.001902156 0.001078782 0.009128712 0.005863601 -0.005825233 -0.013249123 0.003061798 0.036958652 0.007766808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.88415298750 -1162.88448797247 -0.000334984964 -1162.88448729454 0.000000677930 -1162.88448930792 -0.000002013385 -1162.88475274303 -0.000263435110 -1162.88475303266 -0.000000289623 -1162.88475306655 -0.000000033889 -1162.88475336468 -0.000000298137 -1162.88475338493 -0.000000020250 -1162.88475338533 -0.000000000396 -1162.88475338547 -0.000000000139 -1162.88475338548 -0.000000000015 -1162.88475339 12 1.157872778841e+03 -5.755973644304e+03 1.920830854149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|34 H 1S|2S|35 H 1S|2S 0.74108 1.22730 0.97848 1.00704 1.08568 0.84465 1.80563 1.79310 1.79585 0.20979 0.21155 0.21175 0.79080 0.63335 0.66085 0.80299 0.43762 0.56481 1.13228 0.85950 0.93502 0.92179 1.18449 0.97301 1.29756 0.39132 0.25092 0.51783 1.15908 0.83138 0.82219 0.70530 1.11070 1.01913 1.01820 0.39918 0.24791 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0.52240 0.86909 0.89452 0.84094 0.08718 0.07095 0.20544 1.17442 0.81416 0.75541 0.53692 0.81881 0.93224 0.85006 0.13379 0.14676 0.08178 1.17442 0.81418 0.75471 0.53274 0.87971 0.88598 0.83561 0.17912 0.02923 0.15914 1.17454 0.81443 0.77728 0.36900 0.78825 0.85050 0.86492 0.16476 0.15495 0.05839 0.50825 0.16028 0.51392 0.28309 0.51402 0.22416 0.51634 0.24903 0.51626 0.24382 0.51174 0.22226 0.43997 0.15043 0.51591 0.25502 0.51600 0.25794 0.51672 0.26182 0.51669 0.26444 0.51583 0.25519 0.51653 0.26141 0.49057 0.18449 0.48706 0.17245 0.49654 0.24735 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 S O N N 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 H H H 0.197692 -0.463727 -0.583622 -0.459573 -0.757590 -0.155087 0.555510 0.466470 -0.328798 -0.461149 -0.419789 -0.366836 -0.242512 -0.221910 -0.233804 -0.233523 -0.244357 -0.244849 -0.017030 0.331475 0.202988 0.261817 0.234639 0.239920 0.265999 0.409601 0.229073 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0.000014254 -0.000035562 -0.000035443 -0.000010480 0.000010762 0.000002575 0.000000526 0.000070142 -0.000028139 0.000003953 0.000050710 -0.000020079 0.000054625 0.000001967 -0.000002398 -0.000016906 0.000022675 -0.000011051 -0.000003706 -0.000034000 -0.000011691 -0.000032481 -0.000006148 0.000015858 -0.000003568 0.000002804 -0.000029886 -0.000002097 -0.000028363 -0.000025249 0.000008342 -0.000045481 -0.000158796 0.000118389 -0.000025712 0.000031547 -0.000012991 -0.000009549 0.000038685 -0.000015424 0.000016535 0.000000260 -0.000002502 0.000004506 0.000007616 -0.000003397 -0.000019843 0.000002884 0.000015154 -0.000018347 0.000013039 -0.000026546 -0.000304333 -0.000460941 -0.000113578 0.000002195 -0.000004085 -0.000009753 0.000013724 -0.000000565 -0.000003599 -0.000000549 -0.000011362 0.000009151 -0.000009716 -0.000004499 0.000000255 0.000009402 -0.000005231 -0.000001376 -0.000001099 -0.000006701 -0.000005847 -0.000009566 0.000011259 0.000025042 0.000003341 -0.000007919 0.000014610 0.000071351 0.000046116 -0.000073089 256.23829999999987 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,8,7,6,5,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.2/rA:35SONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s3s4;s5;s6;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000251668 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23829999999987 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,8,7,6,5,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.2/rA:35SONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s3s4;s5;s6;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22008.inp" -scrdir="/scratch/" chk=000251668-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 000251668 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 32 16 14 14 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 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000594 0.000102 0.069822 0.021101 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.158480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.3852982767 230 532 230 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 256.23829999999987 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,8,7,6,5,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.2/rA:35SONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s3s4;s5;s6;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.256345 0.000000 2.690080 4.640938 0.000000 2.735656 2.631295 2.422560 0.000000 1.936804 2.484557 4.117359 3.016625 0.000000 2.923662 1.443897 5.007645 3.379302 1.573365 0.000000 2.815116 3.862965 5.137620 4.430390 1.516546 2.624417 0.000000 3.440986 2.436467 5.808379 4.534012 2.619374 1.528552 3.208731 0.000000 3.236215 4.696677 5.779239 5.433596 2.572292 3.380947 1.419593 3.320993 0.000000 3.966949 4.723111 5.898798 5.098439 2.529429 3.569454 1.419156 4.372454 2.442450 0.000000 4.529487 3.678992 7.060792 5.831906 3.475048 2.561388 3.489590 1.416782 3.284392 4.463330 0.000000 3.544509 2.847940 5.661310 4.679219 3.471102 2.552997 4.238031 1.416482 4.155860 5.538549 2.441897 0.000000 4.547249 6.027252 6.965095 6.743488 3.862878 4.655899 2.458051 4.524020 1.411392 2.818400 4.136045 5.396685 0.000000 5.099881 6.048837 7.072572 6.481412 3.838545 4.795086 2.463099 5.343419 2.825685 1.413338 5.120055 6.522085 2.443948 0.000000 5.452471 4.826803 8.000991 6.974268 4.724402 3.862986 4.638671 2.459196 4.074109 5.657957 1.413629 2.825563 4.708522 6.127796 0.000000 4.661199 4.224874 6.792803 6.039658 4.718030 3.854641 5.222121 2.455256 4.801101 6.537599 2.819995 1.412683 5.844508 7.338161 2.445265 0.000000 5.340275 6.608250 7.545353 7.198513 4.363466 5.245589 2.847524 5.410624 2.452021 2.448394 4.984735 6.466311 1.414667 1.413700 5.715103 7.042919 0.000000 5.508486 5.050774 7.885063 7.065579 5.238688 4.372079 5.393099 2.843537 4.767626 6.592096 2.449369 2.452674 5.539606 7.168802 1.414358 1.415461 6.711458 0.000000 1.837063 3.294698 1.383648 1.313214 2.895642 3.660295 4.118060 4.577946 4.902915 4.937383 5.847230 4.592369 6.186450 6.220413 6.880986 5.847399 6.759949 6.883012 0.000000 2.430142 2.619766 3.893711 2.522781 1.105607 2.158175 2.161953 3.517846 3.458038 2.613973 4.394680 4.354461 4.610631 4.021039 5.713124 5.679248 4.840619 6.257445 2.677276 0.000000 3.854008 2.099004 5.862526 4.058322 2.125528 1.116309 2.765003 2.151092 3.656502 3.316274 2.643331 3.412819 4.725155 4.465577 4.040509 4.579663 5.065847 4.834841 4.500580 2.432106 0.000000 2.967904 4.558442 5.600984 5.392972 2.794431 3.358226 2.181941 2.922599 1.095357 3.437962 3.013757 3.433583 2.173195 3.921004 3.568038 3.924660 3.441214 3.985169 4.769959 3.831762 3.891317 0.000000 4.254711 4.602959 5.806870 4.765375 2.717963 3.687212 2.178823 4.789348 3.437071 1.097121 5.037009 5.968626 3.915498 2.177269 6.341028 7.101843 3.440852 7.265760 4.822083 2.349332 3.305815 4.345974 0.000000 4.941771 4.019274 7.463058 6.115273 3.530381 2.764888 3.266743 2.178830 3.223669 3.926330 1.097068 3.436554 3.855385 4.455494 2.177158 3.917013 4.428693 3.441551 6.209739 4.316212 2.417961 3.315901 4.470509 0.000000 3.216321 2.518525 4.911245 3.969413 3.514832 2.727560 4.574904 2.161808 4.688360 5.869991 3.424066 1.093633 6.026662 6.987260 3.918337 2.189261 7.057781 3.450515 3.908082 4.230051 3.732865 3.988903 6.170031 4.327646 0.000000 2.885893 1.039707 3.765832 1.603322 2.444079 2.068957 3.945960 3.235783 4.910080 4.729556 4.520647 3.534255 6.258287 6.120220 5.688040 4.937198 6.776955 5.863301 2.435320 2.259386 2.738176 4.827720 4.489131 4.818551 2.990382 0.000000 5.180251 6.783863 7.619597 7.568079 4.742766 5.422925 3.446983 5.024464 2.172823 3.914102 4.503540 5.723477 1.095717 3.438307 4.755085 5.920878 2.180006 5.474769 6.920886 5.578969 5.567870 2.495249 5.011195 4.351079 6.424245 7.066370 0.000000 6.024419 6.816889 7.790825 7.146864 4.706112 5.633890 3.452508 6.294885 3.921514 2.177286 6.040868 7.523995 3.439390 1.095843 7.069792 8.371350 2.180537 8.173761 6.972301 4.696323 5.172650 5.016842 2.503482 5.274150 7.968218 6.846297 4.347454 0.000000 6.382153 5.782210 8.986827 7.955604 5.532137 4.738051 5.217151 3.449394 4.548794 6.069600 2.177903 3.921647 4.883208 6.320026 1.096168 3.440790 5.785549 2.181176 7.864599 6.498399 4.731132 4.178581 6.802282 2.503536 5.014179 6.656756 4.803398 7.192213 0.000000 5.151863 4.875809 7.002685 6.458562 5.525947 4.728777 6.122767 3.446357 5.674147 7.480904 3.916307 2.176899 6.722706 8.305037 3.439264 1.096392 7.977238 2.179896 6.205505 6.449045 5.538543 4.715537 8.031925 5.013279 2.525082 5.492086 6.725296 9.355248 4.347979 0.000000 6.384007 7.684930 8.543476 8.278026 5.459252 6.307211 3.943351 6.395489 3.444956 3.442660 5.835240 7.437143 2.182503 2.181362 6.424613 7.906540 1.095830 7.450108 7.814698 5.913871 6.076844 4.345210 4.347112 5.233047 8.077385 7.869788 2.514484 2.515161 6.340798 8.832421 0.000000 6.465821 6.113137 8.801484 8.097092 6.301320 5.468415 6.376809 3.939874 5.619546 7.561446 3.443844 3.446539 6.242720 8.033690 2.182079 2.183820 7.447797 1.096340 7.866775 7.335317 5.909565 4.800749 8.284617 4.347823 4.360050 6.921786 6.011871 9.035265 2.515437 2.514022 8.092280 0.000000 3.653379 5.153891 1.018679 2.721138 4.959088 5.727735 6.058536 6.585538 6.768463 6.748512 7.889462 6.378736 7.962208 7.953007 8.840847 7.518734 8.499358 8.679058 2.095793 4.611111 6.551399 6.594543 6.546143 8.298365 5.531626 4.209574 8.633759 8.615663 9.850610 7.657385 9.498417 9.590220 0.000000 2.742096 5.292647 1.018517 3.311886 4.391293 5.441545 5.170715 6.094118 5.616599 5.958428 7.257335 5.917862 6.698963 6.996951 8.110103 6.931873 7.327019 7.966375 2.094513 4.317002 6.320051 5.404199 6.008866 7.673626 5.259331 4.509491 7.261778 7.742570 9.059916 7.115162 8.267931 8.828692 1.752152 0.000000 3.684938 3.410221 2.643250 1.033160 3.989017 4.311966 5.363285 5.500910 6.420451 5.895152 6.802509 5.602963 7.700513 7.273340 7.952436 6.950529 8.077902 8.019841 2.008802 3.348740 4.891825 6.412156 5.430622 7.058780 4.820655 2.384872 8.547617 7.851422 8.936373 7.305037 9.144068 9.042415 2.549676 3.636830 0.000000 C15H16N2OS 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 0 256.23829999999987 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,8,7,6,5,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.2/rA:35SONN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s1s3s4;s5;s6;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s3;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3662481 0.3218375 0.2066267 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= 11325 NPrTT= 57062 LenC2= 10228 LenP2D= 32753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.19D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1162.54540860668 -1161.99547432504 0.549934281639 -1162.66616011467 -0.670685789628 -1162.86736660998 -0.201206495306 -1162.87524297527 -0.007876365291 -1162.88381900582 -0.008576030550 -1162.88448584787 -0.000666842055 -1162.88461814239 -0.000132294516 -1162.88463058609 -0.000012443697 -1162.88463258190 -0.000001995813 -1162.88464475260 -0.000012170702 -1162.88464519056 -0.000000437961 -1162.88464523614 -0.000000045581 -1162.88464546089 -0.000000224753 -1162.88464548356 -0.000000022666 -1162.88464548416 -0.000000000602 -1162.88464548431 -0.000000000146 -1162.88464548430 0.000000000004 -1162.88464548435 -0.000000000042 -1162.88464548 19 1.157873297254e+03 -5.755974856952e+03 1.920831615937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036349. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.08D+02 6.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 7.94D+01 1.85D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 4.11D-01 5.87D-02. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.99D-04 1.27D-03. 83 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.02D-08 1.79D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.95D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.44D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.861 -15.594 190.826 11.289 23.311 152.144 424.945 -44.007 327.129 40.622 67.695 333.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3020.500S Thu Feb 8 21:38:14 2018 -88.09767 -18.70387 -14.04580 -13.99761 -10.02092 -9.94428 -9.94328 -9.92053 -9.90873 -9.90828 -9.90767 -9.90633 -9.90442 -9.89376 -9.89155 -9.89121 -9.88966 -9.88909 -9.88336 -7.69888 -5.72232 -5.71690 -5.70831 -0.89879 -0.88273 -0.80727 -0.78304 -0.75888 -0.73230 -0.68197 -0.67587 -0.67167 -0.65634 -0.62760 -0.57648 -0.55469 -0.54540 -0.52885 -0.52457 -0.51142 -0.49757 -0.49410 -0.46161 -0.44214 -0.42683 -0.42185 -0.41174 -0.39401 -0.38972 -0.37981 -0.37423 -0.36830 -0.36049 -0.35456 -0.35132 -0.34587 -0.32274 -0.31289 -0.30834 -0.29987 -0.29577 -0.28326 -0.27953 -0.27012 -0.23786 -0.23264 -0.22815 -0.21636 -0.20978 -0.20771 -0.20176 -0.17868 -0.05152 -0.04074 -0.03060 -0.02452 -0.01790 -0.00241 0.00671 0.04655 0.08322 0.09481 0.09924 0.10091 0.10339 0.11435 0.12232 0.13030 0.13460 0.13818 0.14253 0.14505 0.15473 0.15969 0.16638 0.17022 0.18362 0.18535 0.19907 0.21367 0.21530 0.22598 0.23242 0.24586 0.24825 0.26233 0.26741 0.28004 0.28288 0.29003 0.29391 0.30388 0.31285 0.31870 0.32811 0.33138 0.33293 0.33863 0.34409 0.34871 0.35366 0.36220 0.36657 0.37312 0.37640 0.37852 0.38583 0.39072 0.39594 0.39823 0.40162 0.40801 0.41930 0.42126 0.42263 0.42827 0.43662 0.43904 0.45123 0.45751 0.46329 0.47446 0.48008 0.48633 0.50652 0.50980 0.51856 0.53293 0.54822 0.55207 0.55934 0.58788 0.60306 0.61260 0.61631 0.62969 0.63496 0.64303 0.65011 0.65369 0.66477 0.67863 0.69808 0.70314 0.72388 0.73221 0.73825 0.74632 0.77189 0.81402 0.83247 0.83907 0.85915 0.87636 0.90678 0.91331 0.91748 0.92453 0.93260 0.94164 0.96325 0.97893 1.00628 1.02423 1.02963 1.05405 1.05998 1.07883 1.08186 1.10428 1.12616 1.13739 1.17364 1.18094 1.19708 1.23576 1.25683 1.27649 1.29191 1.30693 1.34229 1.38177 1.39445 1.43443 1.50699 1.51716 1.80245 5.16842 5.17789 5.27291 7.46493 22.30461 22.36379 22.38128 22.52522 22.55581 22.56265 22.57709 22.61868 22.65603 22.66501 22.67924 22.70516 22.70922 22.78253 22.79876 31.41150 31.50149 41.61903 191.71553 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 S O N N 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 H H H 0.197684 -0.463751 -0.583706 -0.459553 -0.757930 -0.154893 0.555706 0.466229 -0.328766 -0.461227 -0.419869 -0.366635 -0.242582 -0.221975 -0.233875 -0.233515 -0.244296 -0.244818 -0.016909 0.331543 0.203098 0.261829 0.234666 0.239935 0.265959 0.409583 0.229097 0.226084 0.221499 0.218880 0.228934 0.222059 0.324933 0.340491 0.256092 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 S O N N C C C C C C C C C C C C C C C 0.197684 -0.054169 0.081718 -0.203461 -0.426387 0.048205 0.555706 0.466229 -0.066936 -0.226561 -0.179934 -0.100676 -0.013485 0.004109 -0.012376 -0.014635 -0.015362 -0.022759 -0.016909 0.00000 1.50001873e+00 1.36652258e+00 -1.07494883e+00 2.36861138e+02 -1.55936729e+01 1.90825974e+02 1.12886298e+01 2.33111705e+01 1.52143578e+02 -13.4330 -7.1745 -0.0015 -0.0003 0.0012 5.8803 23.2258 32.0976 49.2871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0180 31.9154 49.2038 66.1803 69.7341 77.8187 91.4917 169.7006 179.4037 207.1299 216.7083 241.3088 266.5401 333.0153 361.0042 391.1188 403.3153 406.7183 411.8892 467.7510 473.6775 475.2470 499.2209 554.1087 568.3959 595.1899 614.6292 614.9949 620.1752 634.8651 694.9668 703.5798 705.9340 713.4957 746.5394 776.0945 821.1290 843.5372 853.3444 855.2915 886.7122 914.5320 928.0982 965.4027 976.4401 977.7959 989.8266 990.0549 993.5953 996.2417 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