Gaussian 09 GINC-KIMIK2069 CBGUSER 000253256 EM64L-G09RevD.01 15-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 254.14139999999986 0 1 AuxInfo=1/0/N:19,13,11,17,15,14,12,16,18,6,5,8,7,10,9,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,17.1,18.1,19.1/rA:30O1O1O1NNNN2N2NN2CC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s4s5;s6s11;s7s12;s4s7;s1s8s14;s5s8;s2s6s9;s9;s11;s11;s13;s13;s15;s5;s6;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32282.inp" -scrdir="/scratch/" chk=000253256.chk nprocshared=4 mem=3GB #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 000253256 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 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 13 13 14 15 17 19 19 19 16 18 10 11 12 15 12 17 25 13 18 26 14 15 16 17 10 18 19 13 20 21 14 22 23 16 24 27 28 29 30 1.2 1.2149 1.1922 1.468 1.3982 1.439 1.3951 1.4362 1.013 1.4779 1.3915 1.02 1.3949 1.336 1.4601 1.293 1.3494 1.4667 1.489 1.5454 1.1178 1.1158 1.4212 1.1205 1.1157 1.473 1.0788 1.1034 1.1065 1.1049 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 12 17 13 13 18 14 16 10 10 18 3 4 4 4 13 13 20 4 4 5 6 6 6 11 11 22 7 7 12 4 4 7 1 1 8 5 5 8 2 2 6 9 9 9 28 28 29 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 15 15 17 25 25 18 26 26 15 17 18 19 19 9 13 20 21 20 21 21 5 14 14 11 22 23 22 23 23 12 16 16 7 24 24 8 14 14 8 27 27 6 9 9 28 29 30 29 30 30 127.7718 126.5292 105.5231 115.1709 121.9452 122.8495 119.3952 117.4995 122.7009 106.7143 124.9911 119.6108 124.0995 116.1771 118.9558 112.1394 108.7421 110.0863 109.3021 110.7181 105.6222 130.8667 106.6831 122.4502 111.7189 109.5611 108.5772 109.0964 110.8849 106.8778 109.6932 129.0289 121.2778 111.3783 121.784 126.8293 119.4355 128.5681 111.9962 124.1098 113.8995 121.9885 124.0038 120.0137 115.9754 110.6215 110.3671 110.412 108.4546 108.5992 108.3181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 11 11 15 15 11 11 12 12 17 17 25 25 12 12 25 25 18 18 18 26 26 26 13 13 26 26 15 15 14 14 17 17 16 16 18 19 10 10 19 19 10 10 10 18 18 18 4 4 4 20 20 20 21 21 21 4 4 5 5 7 7 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 13 13 18 18 18 18 14 14 15 15 16 16 17 17 10 10 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 13 20 21 13 20 21 5 14 5 14 7 24 7 24 4 14 4 14 8 27 8 27 11 22 23 11 22 23 2 9 2 9 12 16 4 24 1 14 5 27 3 3 2 6 2 6 28 29 30 28 29 30 6 22 23 6 22 23 6 22 23 7 16 7 16 1 8 1 8 -81.5216 157.4883 42.2196 92.9484 -28.0417 -143.3103 -3.8185 176.1934 -179.2088 0.8031 -176.3915 4.5978 -0.9259 -179.9366 -179.7582 0.2282 -1.8331 178.1533 -0.1348 -179.5941 -178.039 2.5016 93.27 -27.745 -144.1346 -79.6303 159.3548 42.9652 9.7588 -171.2193 -177.7271 1.2949 -0.1108 -179.991 0.6403 179.5897 179.492 -0.638 0.3824 179.7996 177.2842 1.2942 -151.1701 29.7662 25.1303 -153.9333 144.9681 24.9364 -94.7904 -31.1474 -151.179 89.0942 77.9613 -160.754 -43.3059 -161.3721 -40.0875 77.3607 -45.4258 75.8589 -166.693 -0.4613 179.4298 179.5494 -0.5595 0.4272 -179.4279 -179.4408 0.7041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8220 LenP2D= 27023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.94D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00309 0.00525 0.00743 0.00918 0.01060 0.01121 0.01167 0.01343 0.01543 0.01587 0.01617 0.01758 0.01862 0.01987 0.02075 0.02993 0.03886 0.04002 0.04623 0.05044 0.05348 0.05701 0.05841 0.06439 0.07401 0.07508 0.09293 0.09686 0.12952 0.14142 0.14587 0.15351 0.15635 0.15981 0.16144 0.16464 0.17004 0.20842 0.22310 0.22430 0.23209 0.24087 0.24464 0.24582 0.24794 0.24945 0.25026 0.25671 0.26142 0.27589 0.29326 0.31568 0.31768 0.31996 0.32059 0.33004 0.33106 0.33267 0.33343 0.33583 0.34049 0.34512 0.35189 0.35600 0.35779 0.36536 0.36740 0.37813 0.39098 0.42609 0.42986 0.44454 0.45310 0.46327 0.46900 0.48499 0.51278 0.55794 0.65350 0.78507 0.93361 0.99379 1.05545 RFO step: Lambda=-1.33791433D-07. 1 2 0.00106615 0.00000088 0.00000036 0.00000016 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 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 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 2.37443 2.37707 2.41397 2.78481 2.63916 2.68403 2.62009 2.66335 1.94813 2.77875 2.60451 1.93061 2.66097 2.52157 2.75821 2.48096 2.63557 2.75356 2.78343 2.93114 2.08669 2.09006 2.67203 2.08528 2.08494 2.78369 2.05686 2.07343 2.07699 2.08487 2.08559 2.27792 2.17169 1.83254 2.01872 2.19785 2.06178 2.10706 2.09142 2.08353 1.83634 2.12319 2.02350 2.12891 2.11976 2.00696 2.00091 1.86096 1.92242 1.89427 1.91045 1.86965 2.28617 1.86878 2.12824 1.96076 1.87721 1.90954 1.89738 1.92278 1.89452 1.91419 2.25442 2.11454 1.97293 2.11416 2.19605 2.10525 2.19699 1.98094 2.20063 1.98853 2.09402 2.19623 2.10493 1.98186 1.87872 1.91255 1.92343 1.92774 1.93212 1.88947 -1.29386 2.89268 0.86980 1.90406 -0.19258 -2.21547 0.04674 -3.09116 3.14024 0.00235 3.09636 -0.03517 -0.00092 -3.13244 -3.12677 0.01065 0.12295 -3.02281 -0.00165 -3.13745 3.04069 -0.09511 1.61189 -0.47539 -2.53006 -1.47716 2.71874 0.66408 0.23814 -2.88430 -2.95576 0.20499 0.00242 -3.13117 -0.00092 3.13004 -3.12605 0.01396 -0.01127 3.12421 3.07884 0.09413 -2.63915 0.48440 0.34645 -2.81318 2.88928 0.79224 -1.28521 -0.08685 -2.18390 2.02184 1.34105 -2.86665 -0.79270 -2.86407 -0.78859 1.28536 -0.82896 1.24652 -2.96272 -0.00303 3.13131 -3.14134 -0.00699 -0.01569 3.12758 3.13470 -0.00521 0.00003 -0.00007 -0.00012 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00005 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2.37434 2.37695 2.41374 2.78478 2.63921 2.68404 2.62003 2.66338 1.94817 2.77874 2.60456 1.93060 2.66090 2.52156 2.75827 2.48088 2.63543 2.75375 2.78342 2.93103 2.08667 2.09005 2.67198 2.08524 2.08494 2.78384 2.05690 2.07342 2.07705 2.08483 2.08558 2.27793 2.17166 1.83257 2.01872 2.19791 2.06179 2.10718 2.09117 2.08363 1.83642 2.12326 2.02366 2.12888 2.11966 2.00701 2.00102 1.86088 1.92245 1.89425 1.91038 1.86967 2.28620 1.86875 2.12823 1.96086 1.87717 1.90963 1.89731 1.92279 1.89441 1.91419 2.25436 2.11461 1.97284 2.11416 2.19614 2.10536 2.19701 1.98081 2.20063 1.98847 2.09408 2.19624 2.10496 1.98181 1.87853 1.91261 1.92345 1.92781 1.93224 1.88940 -1.29444 2.89210 0.86923 1.90333 -0.19331 -2.21618 0.04666 -3.09093 3.14029 0.00270 3.09615 -0.03532 -0.00123 -3.13270 -3.12656 0.01052 0.12232 -3.02379 -0.00132 -3.13758 3.04179 -0.09447 1.61343 -0.47380 -2.52837 -1.47512 2.72083 0.66627 0.23795 -2.88353 -2.95646 0.20525 0.00252 -3.13106 -0.00078 3.13013 -3.12606 0.01409 -0.01160 3.12437 3.07951 0.09462 -2.63867 0.48397 0.34712 -2.81342 2.88913 0.79208 -1.28533 -0.08722 -2.18427 2.02150 1.34052 -2.86720 -0.79342 -2.86464 -0.78917 1.28460 -0.82956 1.24591 -2.96350 -0.00333 3.13101 -3.14136 -0.00703 -0.01551 3.12761 3.13490 -0.00517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000023 0.003940 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125838e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 13 13 14 15 17 19 19 19 16 18 10 11 12 15 12 17 25 13 18 26 14 15 16 17 10 18 19 13 20 21 14 22 23 16 24 27 28 29 30 1.2565 1.2579 1.2774 1.4737 1.3966 1.4203 1.3865 1.4094 1.0309 1.4704 1.3782 1.0216 1.4081 1.3344 1.4596 1.3129 1.3947 1.4571 1.4729 1.5511 1.1042 1.106 1.414 1.1035 1.1033 1.4731 1.0884 1.0972 1.0991 1.1033 1.1036 -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 = -0.0001|-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 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 11 11 12 12 12 17 13 13 18 14 16 10 10 18 3 4 4 4 13 13 20 4 4 5 6 6 6 11 11 22 7 7 12 4 4 7 1 1 8 5 5 8 2 2 6 9 9 9 28 28 29 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 15 15 17 25 25 18 26 26 15 17 18 19 19 9 13 20 21 20 21 21 5 14 14 11 22 23 22 23 23 12 16 16 7 24 24 8 14 14 8 27 27 6 9 9 28 29 30 29 30 30 130.5153 124.4289 104.9968 115.6642 125.9273 118.1312 120.7254 119.8295 119.3774 105.2144 121.65 115.9378 121.9774 121.4534 114.9901 114.6434 106.6249 110.1466 108.5335 109.4609 107.1233 130.9878 107.0729 121.9389 112.3432 107.556 109.4085 108.7116 110.1669 108.5481 109.6752 129.1688 121.1544 113.0404 121.1327 125.8241 120.622 125.8783 113.4996 126.0865 113.9344 119.9783 125.8349 120.6039 113.5522 107.6429 109.581 110.2046 110.4513 110.7024 108.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 12 12 15 15 15 11 11 15 15 11 11 12 12 17 17 25 25 12 12 25 25 18 18 18 26 26 26 13 13 26 26 15 15 14 14 17 17 16 16 18 19 10 10 19 19 10 10 10 18 18 18 4 4 4 20 20 20 21 21 21 4 4 5 5 7 7 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 13 13 18 18 18 18 14 14 15 15 16 16 17 17 10 10 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 13 20 21 13 20 21 5 14 5 14 7 24 7 24 4 14 4 14 8 27 8 27 11 22 23 11 22 23 2 9 2 9 12 16 4 24 1 14 5 27 3 3 2 6 2 6 28 29 30 28 29 30 6 22 23 6 22 23 6 22 23 7 16 7 16 1 8 1 -74.1328 165.7386 49.836 109.0944 -11.0343 -126.9368 2.6778 -177.1103 179.9225 0.1344 177.4081 -2.0149 -0.0525 -179.4755 -179.1509 0.6104 7.0445 -173.1942 -0.0943 -179.7625 174.2187 -5.4495 92.3544 -27.2378 -144.9615 -84.6353 155.7725 38.0488 13.6443 -165.2583 -169.3525 11.7449 0.1389 -179.403 -0.0526 179.3383 -179.1097 0.8 -0.6457 179.0042 176.4046 5.3934 -151.2122 27.7542 19.8501 -161.1835 165.5437 45.3918 -73.637 -4.9763 -125.1282 115.843 76.8368 -164.2468 -45.4185 -164.0992 -45.1827 73.6456 -47.496 71.4205 -169.7513 -0.1739 179.4111 -179.9854 -0.4004 -0.8988 179.1971 179.6053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.14139999999986 AuxInfo=1/0/N:19,13,11,17,15,14,12,16,18,6,5,8,7,10,9,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,17.1,18.1,19.1/rA:30O1O1O1NNNN2N2NN2CC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s4s5;s6s11;s7s12;s4s7;s1s8s14;s5s8;s2s6s9;s9;s11;s11;s13;s13;s15;s5;s6;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.791906 0.000000 7.633277 4.472743 0.000000 4.672896 4.812290 6.076882 0.000000 4.131472 4.951881 4.214468 2.540413 0.000000 6.723754 2.302881 3.991404 3.155012 3.306363 0.000000 3.102987 7.014886 7.550735 2.292854 3.629270 5.077403 0.000000 2.300857 7.280949 5.519348 4.140195 2.411919 5.413258 3.786989 0.000000 8.040039 2.325862 2.190874 5.177167 4.205230 2.423906 7.073921 6.192768 0.000000 7.114690 3.486992 1.192185 5.008806 3.444505 2.813684 6.631115 5.127081 1.349414 0.000000 6.102010 3.612833 5.885974 1.468047 3.212776 2.502531 3.702391 5.288890 4.526950 4.730799 0.000000 3.659331 5.266200 5.395529 1.398204 1.395060 3.423064 2.302576 2.761350 5.011179 4.484528 2.573846 0.000000 6.753476 2.817074 5.424367 2.500647 3.775626 1.477905 4.494262 5.848443 3.790258 4.234944 1.545359 3.354669 0.000000 2.411185 6.619349 6.453060 2.261808 2.468551 4.634713 1.394937 2.431643 6.287206 5.644193 3.697549 1.421219 4.449931 0.000000 4.350633 6.068610 7.352013 1.438956 3.637221 4.333630 1.336036 4.562672 6.506928 6.308316 2.596258 2.258866 3.465045 2.191536 0.000000 1.199975 7.626905 6.587517 3.666828 2.935709 5.610735 2.589125 1.460102 6.895995 6.005041 5.042498 2.522612 5.701014 1.473042 3.633438 0.000000 3.495625 6.183183 4.386698 3.753314 1.436237 4.505322 4.149159 1.292983 5.025077 3.961263 4.619827 2.390260 5.118709 2.770328 4.566281 2.443137 0.000000 7.833264 1.214888 3.521464 4.256048 4.033832 1.391548 6.327228 6.260432 1.466667 2.434715 3.346294 4.465269 2.477796 5.787037 5.546863 6.676577 5.174254 0.000000 9.497498 2.794036 2.768023 6.590345 5.646724 3.717975 8.545354 7.587189 1.489021 2.508200 5.792950 6.486886 4.969181 7.774974 7.923676 8.359604 6.394711 2.509012 0.000000 6.728893 4.167150 6.948905 2.111657 4.221557 3.435593 4.014837 6.172032 5.460580 5.787696 1.117779 3.421297 2.186213 4.333590 2.738473 5.756877 5.600023 4.168249 6.620830 0.000000 6.435502 3.282198 5.455392 2.127283 3.033834 2.673602 4.379285 5.305482 4.150452 4.357035 1.115811 2.817048 2.202999 4.112856 3.422058 5.309018 4.450890 3.105098 5.350820 1.779384 0.000000 7.846332 2.442082 5.965498 3.430142 4.769185 2.132724 5.450718 6.930973 4.051250 4.793021 2.185532 4.400477 1.120468 5.510827 4.304824 6.795726 6.143723 2.598171 4.969693 2.393678 2.644064 0.000000 6.534845 3.749094 6.001171 2.665426 4.193579 2.116531 4.179828 5.940205 4.513206 4.846701 2.205067 3.536697 1.115730 4.339887 3.215196 5.596869 5.410223 3.316436 5.698502 2.658265 3.123915 1.796166 0.000000 5.265162 6.354092 8.172350 2.206770 4.631726 4.815199 2.162610 5.636991 7.110548 7.076022 2.894173 3.286016 3.679424 3.243593 1.078837 4.652782 5.630607 5.997114 8.462055 2.628167 3.825212 4.302966 3.323692 0.000000 5.143126 4.134146 3.601475 2.852937 1.013033 2.834978 4.416040 3.322649 3.393072 2.757081 3.038669 2.113752 3.489593 3.390250 4.167521 3.948229 2.160428 3.267553 4.788249 4.083131 2.590959 4.348246 4.137982 5.055396 0.000000 6.004537 3.217708 3.645942 3.135852 2.839109 1.019994 4.720953 4.671269 2.625734 2.545038 2.960779 3.046446 2.148650 4.120510 4.227379 4.924027 3.839645 2.123779 4.026777 3.989852 3.203729 3.020291 2.417978 4.866387 2.581753 0.000000 4.398274 6.283408 3.769869 4.651145 2.136407 4.853972 5.246130 2.097797 4.820687 3.619215 5.308809 3.360434 5.696304 3.872323 5.594223 3.451883 1.103371 5.264456 6.052807 6.331848 4.972693 6.651082 6.096804 6.642171 2.438196 4.207679 0.000000 10.094617 2.390666 3.733754 6.772457 6.114804 3.984093 8.875437 8.232802 2.145250 3.340766 5.776075 6.854503 5.002920 8.208644 8.116991 8.926269 7.014911 2.617468 1.106508 6.462829 5.264410 4.779744 5.832921 8.553930 5.191382 4.527821 6.736978 0.000000 9.766293 3.730204 2.473828 7.216612 5.930068 4.549766 9.107778 7.711468 2.140841 2.672047 6.522482 6.943358 5.856021 8.210030 8.586179 8.642314 6.490434 3.398207 1.104910 7.395260 5.967862 5.940397 6.612044 9.206285 5.061855 4.728943 5.969530 1.794217 0.000000 9.929266 3.326330 3.243271 7.120292 6.287461 4.060204 8.979520 8.109846 2.139993 3.070581 6.352022 7.045595 5.311098 8.260449 8.370623 8.833654 6.991551 3.018663 1.103046 7.167848 6.070054 5.275449 5.874994 8.870978 5.520291 4.293099 6.683747 1.794334 1.789870 0.000000 0.6429306 0.2342235 0.1781459 -14.09679 -14.08240 -14.07673 -14.01236 -13.99583 -10.08322 -10.01207 -9.99788 -9.99706 -9.99593 -9.98856 -9.98015 -9.96262 -9.94403 -1.15275 -1.04230 -0.97931 -0.96619 -0.93302 -0.92031 -0.89592 -0.85261 -0.82754 -0.74195 -0.72379 -0.71491 -0.67026 -0.62613 -0.61701 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AuxInfo=1/0/N:19,13,11,17,15,14,12,16,18,6,5,8,7,10,9,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,17.1,18.1,19.1/rA:30O1O1O1NNNN2N2NN2CC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s4s5;s6s11;s7s12;s4s7;s1s8s14;s5s8;s2s6s9;s9;s11;s11;s13;s13;s15;s5;s6;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.016305 0.000000 7.507698 4.563852 0.000000 4.692318 4.911577 5.824404 0.000000 4.165962 5.044190 3.813633 2.532370 0.000000 6.948587 2.347730 3.950481 3.199590 3.238564 0.000000 3.099754 7.189861 7.386586 2.298115 3.624231 5.284046 0.000000 2.361669 7.448727 5.237898 4.167525 2.426870 5.518376 3.817786 0.000000 8.125602 2.360453 2.254383 5.080383 4.029545 2.372281 7.103131 6.162110 0.000000 7.035122 3.529317 1.277419 4.716999 3.050565 2.686624 6.461307 4.933698 1.394682 0.000000 6.142005 3.703964 5.710933 1.473657 3.264569 2.510424 3.697574 5.355701 4.447320 4.491072 0.000000 3.689692 5.386265 5.106192 1.396582 1.386491 3.471913 2.307133 2.789547 4.917004 4.186399 2.606949 0.000000 6.903250 2.888979 5.338743 2.546324 3.724453 1.470449 4.658299 5.918330 3.741845 4.062619 1.551095 3.385761 0.000000 2.432733 6.774396 6.223911 2.260373 2.448655 4.781335 1.408124 2.452538 6.267692 5.429098 3.711419 1.413975 4.553656 0.000000 4.343592 6.197165 7.149847 1.420325 3.605135 4.481479 1.334357 4.572023 6.478662 6.079037 2.560422 2.234802 3.603773 2.179338 0.000000 1.256492 7.787018 6.351195 3.664021 2.910760 5.754718 2.602494 1.459581 6.885490 5.817266 5.062276 2.514834 5.793574 1.473066 3.623825 0.000000 3.551127 6.272275 3.990914 3.726697 1.409383 4.472477 4.137443 1.312867 4.883159 3.644517 4.643994 2.366715 5.076944 2.745837 4.522127 2.421777 0.000000 8.016349 1.257890 3.563626 4.273652 4.007624 1.378249 6.462241 6.355936 1.457120 2.417871 3.353031 4.500098 2.476431 5.885218 5.625726 6.781538 5.166993 0.000000 9.495926 2.899371 2.718283 6.505577 5.400948 3.726787 8.559250 7.429760 1.472925 2.508079 5.762862 6.354767 5.018331 7.705099 7.911707 8.260327 6.129662 2.555883 0.000000 6.682028 4.275502 6.785806 2.078972 4.273889 3.426614 3.904585 6.202323 5.399506 5.559659 1.104231 3.420153 2.171188 4.278765 2.603907 5.714313 5.614042 4.182946 6.638708 0.000000 6.484792 3.346745 5.293929 2.125479 3.218546 2.676571 4.320598 5.437966 4.064555 4.142080 1.106010 2.900230 2.184549 4.125643 3.312938 5.347329 4.586657 3.102125 5.274883 1.778131 0.000000 7.963597 2.472869 5.902667 3.453890 4.719114 2.087769 5.575063 6.980421 4.001645 4.641350 2.172960 4.412726 1.103482 5.581955 4.408525 6.859074 6.092770 2.565444 5.059504 2.394967 2.579624 0.000000 6.724920 3.805557 5.918812 2.720488 4.073132 2.111329 4.439783 5.990694 4.472008 4.675642 2.191609 3.549575 1.103302 4.481677 3.458622 5.715799 5.312915 3.311108 5.768437 2.601479 3.094412 1.791510 0.000000 5.259385 6.471068 8.001969 2.191030 4.608189 4.970974 2.159947 5.655830 7.097006 6.867236 2.830769 3.270774 3.832654 3.240890 1.088446 4.653652 5.595045 6.077095 8.491557 2.430918 3.657995 4.425745 3.619307 0.000000 5.187375 4.174451 2.986317 2.917947 1.030908 2.575385 4.465224 3.315660 3.016227 2.089559 3.177052 2.159280 3.371957 3.410311 4.204135 3.934440 2.102197 3.107030 4.376116 4.263420 2.951361 4.258613 3.905563 5.103126 0.000000 6.353857 3.234144 3.542749 3.266913 2.771550 1.021633 5.066453 4.840707 2.511580 2.363573 3.033483 3.176168 2.168056 4.387672 4.494967 5.178340 3.823353 2.079612 3.927250 4.029824 3.286299 2.989305 2.432291 5.140835 2.195840 0.000000 4.448511 6.337504 3.269013 4.618169 2.108302 4.747580 5.228435 2.089745 4.617416 3.260205 5.332404 3.331824 5.607171 3.841795 5.543490 3.421934 1.097210 5.206066 5.692198 6.363880 5.136405 6.559210 5.929751 6.599333 2.344209 4.067358 0.000000 10.167644 2.415832 3.772664 6.756376 6.027531 3.906127 8.931202 8.208027 2.087782 3.372187 5.802366 6.822677 4.995952 8.214663 8.142061 8.918531 6.913601 2.575727 1.099095 6.545329 5.301525 4.796018 5.797016 8.597902 5.004844 4.347260 6.583746 0.000000 9.613575 3.609809 2.569885 6.884760 5.547219 4.440705 8.878797 7.448413 2.115637 2.723214 6.220144 6.613854 5.710234 7.939545 8.304251 8.386803 6.139876 3.299718 1.103264 7.114467 5.579854 5.805049 6.534412 8.940210 4.538496 4.599073 5.582191 1.809029 0.000000 9.882820 3.701387 2.869739 7.162598 5.927140 4.246140 9.120732 7.785506 2.123773 2.916166 6.511751 6.928118 5.611038 8.220572 8.540647 8.679576 6.520188 3.251995 1.103645 7.415506 6.146366 5.694767 6.210968 9.149513 4.941042 4.264469 6.002673 1.812092 1.788349 0.000000 0.6550569 0.2369727 0.1781880 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8219 LenP2D= 27067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.86D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -956.786011588488 -955.427142523780 1.358869064708 -956.285668174815 -0.858525651035 -954.693637605452 1.592030569363 -957.158316557014 -2.464678951562 -957.111397825033 0.046918731980 -957.183676088489 -0.072278263456 -957.225233061026 -0.041556972536 -957.225923316211 -0.000690255185 -957.226246442031 -0.000323125820 -957.226265171560 -0.000018729529 -957.226269057027 -0.000003885467 -957.226152725883 0.000116331144 -957.226149299247 0.000003426636 -957.226153462291 -0.000004163045 -957.226153484744 -0.000000022452 -957.226153527561 -0.000000042818 -957.226153540982 -0.000000013421 -957.226153543640 -0.000000002658 -957.226153543651 -0.000000000012 -957.226153543663 -0.000000000012 -957.226153544 21 9.537027829481e+02 -5.088767452526e+03 1.751270507011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.01480645e+00 -2.14942737e+00 6.67701292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.076261672 0.013014257 -0.029883662 0.034766490 -0.045266841 0.024999154 0.044068422 0.112353102 0.012770450 -0.006937415 0.000723107 -0.001106104 -0.016487704 -0.002477952 -0.004597419 0.002290558 -0.002463559 0.004283581 -0.003885676 -0.009172836 -0.004035652 -0.005305882 0.012095125 -0.000349178 0.039423272 -0.029588937 -0.000063552 -0.078593887 -0.093037970 -0.014502045 -0.001002420 -0.010125777 0.005615962 -0.005683239 0.002307980 -0.001284817 0.009197842 -0.006082765 -0.004995078 0.006828478 0.001300797 0.003033177 0.007711134 0.018361385 0.007795201 0.070895607 -0.015389030 0.027172316 0.018613968 -0.013994066 0.005545627 -0.040766528 0.043347905 -0.027436140 0.006530019 0.003159899 0.004971424 -0.001105263 0.007659111 -0.002927197 -0.000891904 -0.001461847 -0.006010367 -0.004791809 0.010466082 -0.000272175 0.000652135 0.001397608 0.007357756 -0.000020204 -0.006237288 -0.000729327 0.009695820 0.004736402 0.001306400 0.004173132 0.006040402 0.000866422 -0.002081100 -0.003051425 -0.001583504 -0.006097975 0.001080029 -0.002897059 -0.004370776 -0.000119283 -0.001762938 -0.000563424 0.000426386 -0.001281257 0.112353102 0.024946274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.252658392798 -957.252694224764 -0.000035831967 -957.252694188107 0.000000036657 -957.252676351662 0.000017836445 -957.252674989095 0.000001362567 -957.252676755011 -0.000001765916 -957.252676659271 0.000000095740 -957.252676818957 -0.000000159686 -957.252676827722 -0.000000008765 -957.252676828081 -0.000000000359 -957.252676828201 -0.000000000120 -957.252676828216 -0.000000000016 -957.252676828 12 9.532161317082e+02 -5.091110218153e+03 1.752634968969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00071 0.00171 -0.00174 0.02879 -0.00149 0.00105 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13255 0.85912 0.97961 0.85794 1.04960 1.32245 0.99190 0.22175 0.43402 0.35093 1.13254 0.85916 0.97719 0.85493 1.13469 1.15211 1.08818 0.34970 0.32294 0.36822 1.13275 0.85885 0.99307 0.93727 1.36003 0.94735 0.98076 0.44227 0.21085 0.35366 1.15922 0.83100 0.83018 0.69168 0.99002 0.95926 1.13312 0.11124 0.06787 0.40224 1.15912 0.83112 0.82633 0.73205 1.01717 0.96765 1.14379 0.19217 0.06908 0.44616 1.15912 0.83124 0.82338 0.69284 1.01707 0.99552 1.11186 0.21027 0.17930 0.35719 1.15987 0.83018 0.89650 0.77723 1.11968 0.90498 0.86584 0.23454 -0.04031 0.27201 1.15982 0.83028 0.89323 0.73596 0.93943 1.11971 0.85295 -0.09574 0.28663 0.27698 1.15943 0.83074 0.84945 0.71121 0.94997 0.95086 1.10949 0.07076 0.10107 0.40285 1.16034 0.82978 0.94317 0.85357 1.04638 0.87243 0.80887 0.20983 0.01554 0.25252 1.17430 0.81426 0.73549 0.63862 0.80647 0.91759 0.91910 0.05378 0.16555 0.14040 1.17424 0.81416 0.76078 0.20154 0.92144 0.80601 0.87438 0.01419 -0.07880 0.19787 1.17430 0.81427 0.73359 0.63377 0.90886 0.80475 0.92888 0.11759 0.10153 0.15929 1.17428 0.81402 0.75508 0.43310 0.86416 0.88840 0.86435 0.09372 -0.00716 0.24277 1.17440 0.81421 0.77806 0.42478 0.78093 0.95267 0.84041 0.11498 0.13475 0.22615 1.17451 0.81404 0.78843 0.27693 0.86324 0.87584 0.75693 0.04329 0.20779 0.17440 1.17447 0.81426 0.78256 0.43411 0.91546 0.86547 0.77623 0.13214 0.14182 0.19912 1.17447 0.81446 0.79635 0.12023 0.85094 0.83758 0.80916 0.10531 0.03911 0.12514 1.17421 0.81441 0.73639 0.70427 0.76390 0.98171 0.95745 0.09265 0.18495 0.20199 0.51068 0.25524 0.50956 0.23478 0.50552 0.22583 0.51036 0.23408 0.51119 0.22164 0.47325 0.18434 0.48675 0.16554 0.51037 0.23779 0.50138 0.22066 0.50337 0.23117 0.50475 0.23106 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 O O O N N N N N N N C C C C C C C C C H H H H H H H H H H H -0.199874 -0.239646 -0.216862 -0.175825 -0.384644 -0.377780 -0.020524 0.000769 -0.135832 0.007575 -0.365572 0.314168 -0.376826 -0.122713 -0.241346 0.024598 -0.235638 0.327240 -0.611940 0.234075 0.255657 0.268658 0.255557 0.267169 0.342407 0.347712 0.251836 0.277957 0.265457 0.264190 0.00000 4.71071116e+00 -2.06699921e+00 6.25028018e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.9734 -5.2538 0.1589 13.0763 -152.8795 -113.5734 -107.0049 20.0845 -5.9218 1.8820 -28.3936 10.9126 17.4810 20.0845 -5.9218 1.8820 315.8078 -66.4461 -38.1321 10.4272 4.0197 7.1529 9.7131 8.8759 -16.9756 6.3123 -6002.4327 -1886.0624 -229.0362 448.3773 -224.3818 124.3287 -72.0979 -133.5472 -69.2981 -1427.9942 -899.0773 -358.2547 11.8268 -74.6118 13.1203 0 -957.2526768 8.415E-9 3.721E-5 -21.1099231,8.1132163,12.9967068,14.9323417,-4.4026995,1.3991983 C01 [X(C9H11N7O3)] 4.7107112 -2.0669992 0.0625028 @ -0.000029146 -0.000006913 0.000004464 -0.000051316 0.000052867 -0.000010405 -0.000031448 -0.000111139 -0.000047848 -0.000009549 -0.000006041 -0.000010695 -0.000055602 -0.000034266 -0.000030370 0.000013401 -0.000022005 0.000015251 0.000052913 0.000017965 0.000003353 0.000062746 -0.000005890 0.000059965 -0.000002270 0.000101025 0.000012998 0.000069324 0.000093304 0.000044755 0.000005461 -0.000032965 -0.000031601 -0.000011403 0.000065065 -0.000003682 -0.000025152 0.000002537 0.000027767 0.000056808 -0.000053527 0.000043281 -0.000033223 -0.000016249 0.000005670 -0.000021270 0.000045368 -0.000031359 -0.000037365 0.000012475 -0.000042101 0.000078413 -0.000126439 -0.000059665 0.000018080 0.000024319 0.000023034 -0.000006101 0.000024395 0.000001015 0.000008695 0.000008916 -0.000017344 -0.000022944 0.000018493 0.000002724 0.000009659 -0.000009156 0.000004903 0.000012812 -0.000024674 -0.000003338 0.000012845 0.000011310 0.000040654 -0.000012662 0.000000739 0.000012275 -0.000001032 -0.000008612 0.000003256 -0.000021857 -0.000033802 0.000001042 0.000002030 0.000000875 -0.000018342 -0.000030846 0.000012025 0.000000342 254.14139999999986 AuxInfo=1/0/N:19,13,11,17,15,14,12,16,18,6,5,8,7,10,9,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,17.1,18.1,19.1/rA:30O1O1O1NNNN2N2NN2CC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s4s5;s6s11;s7s12;s4s7;s1s8s14;s5s8;s2s6s9;s9;s11;s11;s13;s13;s15;s5;s6;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000253256 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H11N7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.14139999999986 0 1 AuxInfo=1/0/N:19,13,11,17,15,14,12,16,18,6,5,8,7,10,9,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,17.1,18.1,19.1/rA:30O1O1O1NNNN2N2NN2CC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s4s5;s6s11;s7s12;s4s7;s1s8s14;s5s8;s2s6s9;s9;s11;s11;s13;s13;s15;s5;s6;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-733.inp" -scrdir="/scratch/" chk=000253256-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 000253256 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 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000045 0.039933 0.009943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.155399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.0064327461 212 500 212 69 69 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 30 30 30 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 0 254.14139999999986 AuxInfo=1/0/N:19,13,11,17,15,14,12,16,18,6,5,8,7,10,9,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,17.1,18.1,19.1/rA:30O1O1O1NNNN2N2NN2CC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s4s5;s6s11;s7s12;s4s7;s1s8s14;s5s8;s2s6s9;s9;s11;s11;s13;s13;s15;s5;s6;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.016305 0.000000 7.507697 4.563852 0.000000 4.692318 4.911577 5.824405 0.000000 4.165962 5.044190 3.813633 2.532371 0.000000 6.948587 2.347730 3.950481 3.199590 3.238564 0.000000 3.099753 7.189861 7.386586 2.298115 3.624231 5.284046 0.000000 2.361669 7.448727 5.237898 4.167525 2.426869 5.518376 3.817786 0.000000 8.125602 2.360454 2.254383 5.080384 4.029546 2.372282 7.103131 6.162110 0.000000 7.035122 3.529317 1.277418 4.716999 3.050565 2.686624 6.461307 4.933698 1.394682 0.000000 6.142005 3.703964 5.710932 1.473658 3.264569 2.510424 3.697575 5.355701 4.447321 4.491072 0.000000 3.689692 5.386265 5.106192 1.396582 1.386492 3.471912 2.307133 2.789547 4.917005 4.186398 2.606949 0.000000 6.903250 2.888979 5.338743 2.546324 3.724454 1.470449 4.658299 5.918330 3.741845 4.062619 1.551094 3.385761 0.000000 2.432733 6.774397 6.223912 2.260373 2.448656 4.781335 1.408124 2.452538 6.267693 5.429099 3.711419 1.413976 4.553657 0.000000 4.343592 6.197165 7.149847 1.420324 3.605135 4.481478 1.334357 4.572023 6.478662 6.079037 2.560422 2.234801 3.603773 2.179337 0.000000 1.256492 7.787018 6.351195 3.664021 2.910760 5.754718 2.602494 1.459581 6.885491 5.817267 5.062277 2.514834 5.793574 1.473067 3.623825 0.000000 3.551126 6.272275 3.990914 3.726697 1.409382 4.472477 4.137443 1.312867 4.883160 3.644517 4.643994 2.366715 5.076944 2.745837 4.522126 2.421777 0.000000 8.016349 1.257891 3.563626 4.273652 4.007624 1.378249 6.462241 6.355936 1.457120 2.417871 3.353031 4.500098 2.476431 5.885218 5.625726 6.781538 5.166993 0.000000 9.495926 2.899372 2.718284 6.505578 5.400948 3.726788 8.559251 7.429761 1.472925 2.508079 5.762863 6.354768 5.018331 7.705100 7.911707 8.260327 6.129662 2.555883 0.000000 6.682027 4.275502 6.785806 2.078972 4.273889 3.426613 3.904584 6.202323 5.399507 5.559659 1.104231 3.420152 2.171188 4.278764 2.603907 5.714313 5.614042 4.182946 6.638708 0.000000 6.484792 3.346745 5.293929 2.125479 3.218546 2.676571 4.320597 5.437965 4.064556 4.142081 1.106009 2.900229 2.184549 4.125643 3.312938 5.347329 4.586656 3.102126 5.274884 1.778131 0.000000 7.963597 2.472869 5.902667 3.453890 4.719114 2.087768 5.575063 6.980421 4.001645 4.641351 2.172959 4.412725 1.103482 5.581955 4.408525 6.859075 6.092770 2.565444 5.059505 2.394967 2.579624 0.000000 6.724920 3.805557 5.918812 2.720488 4.073132 2.111328 4.439783 5.990693 4.472008 4.675641 2.191609 3.549574 1.103302 4.481677 3.458622 5.715798 5.312914 3.311107 5.768438 2.601479 3.094411 1.791509 0.000000 5.259384 6.471068 8.001968 2.191029 4.608188 4.970973 2.159947 5.655830 7.097007 6.867236 2.830770 3.270774 3.832654 3.240889 1.088446 4.653651 5.595045 6.077095 8.491558 2.430918 3.657995 4.425745 3.619307 0.000000 5.187375 4.174450 2.986317 2.917948 1.030908 2.575384 4.465225 3.315660 3.016227 2.089559 3.177051 2.159280 3.371956 3.410312 4.204135 3.934441 2.102198 3.107030 4.376116 4.263419 2.951361 4.258613 3.905562 5.103126 0.000000 6.353857 3.234144 3.542749 3.266914 2.771550 1.021633 5.066453 4.840707 2.511580 2.363573 3.033484 3.176168 2.168056 4.387673 4.494967 5.178340 3.823353 2.079612 3.927250 4.029824 3.286299 2.989305 2.432291 5.140836 2.195840 0.000000 4.448510 6.337504 3.269013 4.618170 2.108302 4.747580 5.228435 2.089745 4.617416 3.260205 5.332404 3.331824 5.607171 3.841796 5.543490 3.421934 1.097210 5.206066 5.692198 6.363880 5.136405 6.559210 5.929751 6.599333 2.344210 4.067358 0.000000 10.167644 2.415833 3.772664 6.756377 6.027531 3.906128 8.931203 8.208027 2.087782 3.372187 5.802366 6.822677 4.995953 8.214663 8.142061 8.918531 6.913601 2.575728 1.099095 6.545330 5.301526 4.796018 5.797016 8.597903 5.004845 4.347260 6.583746 0.000000 9.613575 3.609809 2.569885 6.884760 5.547219 4.440706 8.878797 7.448412 2.115637 2.723214 6.220144 6.613854 5.710234 7.939545 8.304251 8.386803 6.139876 3.299718 1.103264 7.114467 5.579854 5.805048 6.534411 8.940210 4.538496 4.599072 5.582190 1.809029 0.000000 9.882820 3.701387 2.869740 7.162599 5.927140 4.246141 9.120732 7.785506 2.123773 2.916167 6.511751 6.928118 5.611039 8.220573 8.540647 8.679576 6.520189 3.251996 1.103646 7.415506 6.146366 5.694767 6.210968 9.149513 4.941043 4.264469 6.002673 1.812092 1.788349 0.000000 C9H11N7O3 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 0 254.14139999999986 AuxInfo=1/0/N:19,13,11,17,15,14,12,16,18,6,5,8,7,10,9,4,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,17.1,18.1,19.1/rA:30O1O1O1NNNN2N2NN2CC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s4s5;s6s11;s7s12;s4s7;s1s8s14;s5s8;s2s6s9;s9;s11;s11;s13;s13;s15;s5;s6;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6550569 0.2369727 0.1781879 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= 9316 NPrTT= 48637 LenC2= 8219 LenP2D= 27067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.86D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -956.767170276364 -956.448905740236 0.318264536128 -954.172799325999 2.276106414237 -954.011850305167 0.160949020832 -957.029754885665 -3.017904580498 -954.956089561539 2.073665324126 -957.139797205974 -2.183707644434 -957.208671565412 -0.068874359438 -957.242917919767 -0.034246354355 -957.251659084389 -0.008741164622 -957.252553145478 -0.000894061090 -957.252639280070 -0.000086134592 -957.252652298415 -0.000013018345 -957.252668343414 -0.000016044999 -957.252666974028 0.000001369387 -957.252668863244 -0.000001889216 -957.252668769090 0.000000094154 -957.252668916439 -0.000000147348 -957.252668928845 -0.000000012406 -957.252668930503 -0.000000001658 -957.252668930594 -0.000000000090 -957.252668930633 -0.000000000039 -957.252668930622 0.000000000011 -957.252668931 23 9.532161270350e+02 -5.091110235468e+03 1.752635006757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735095. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 6.69D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 4.25D+02 7.42D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 2.04D+00 1.34D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.40D-03 4.23D-03. 79 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 3.34D-07 5.57D-05. 18 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 3.11D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 3.16D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.066 7.840 187.554 -13.001 -1.628 80.343 443.225 63.059 410.416 -49.720 -11.203 137.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2027.600S 2018-02-15T07:17:12.000+01:00 -18.84367 -18.80084 -18.72271 -14.17457 -14.13152 -14.09661 -14.08917 -14.07979 -14.01083 -13.99739 -10.09276 -10.01002 -9.99619 -9.99317 -9.99288 -9.99165 -9.97841 -9.97609 -9.94335 -1.10839 -1.02813 -0.97878 -0.93554 -0.93405 -0.91780 -0.90638 -0.84987 -0.82240 -0.75103 -0.73565 -0.71815 -0.68004 -0.63579 -0.61404 -0.60772 -0.59658 -0.57788 -0.54218 -0.52450 -0.50951 -0.50472 -0.49981 -0.48855 -0.47460 -0.46199 -0.44702 -0.42974 -0.42535 -0.42114 -0.41462 -0.41100 -0.40718 -0.40443 -0.39761 -0.39146 -0.38718 -0.36455 -0.34009 -0.33567 -0.29824 -0.28781 -0.28150 -0.26763 -0.25850 -0.24972 -0.23443 -0.21884 -0.20476 -0.18536 -0.16366 -0.07129 -0.06642 -0.04649 -0.02779 0.01242 0.03112 0.03897 0.04657 0.05457 0.05982 0.06492 0.07477 0.07704 0.08814 0.09182 0.09472 0.10410 0.11542 0.12416 0.13255 0.14256 0.14355 0.14923 0.16695 0.17386 0.18348 0.18850 0.19018 0.20056 0.21002 0.21850 0.22502 0.23227 0.23635 0.24894 0.25061 0.25645 0.26235 0.27562 0.28183 0.28660 0.29503 0.30698 0.31006 0.31572 0.32766 0.33369 0.33820 0.35061 0.35549 0.36935 0.38607 0.38906 0.40463 0.42587 0.43666 0.43732 0.44820 0.46237 0.46881 0.48042 0.48640 0.50441 0.51019 0.52066 0.54371 0.54829 0.55319 0.56232 0.57441 0.59085 0.60140 0.61207 0.61851 0.62482 0.63889 0.65414 0.66482 0.69135 0.69702 0.73562 0.74411 0.75089 0.76777 0.78291 0.79854 0.80574 0.82002 0.82333 0.83085 0.84796 0.86135 0.87028 0.89041 0.89945 0.91639 0.92940 0.94923 0.96430 0.99762 1.02566 1.03620 1.04332 1.05841 1.06110 1.07624 1.09550 1.10921 1.13453 1.15625 1.18221 1.19784 1.24971 1.27468 1.32080 1.34938 1.39333 1.41456 1.45455 1.49302 1.59828 1.61983 1.72803 22.30214 22.33250 22.42234 22.45893 22.48161 22.49834 22.54591 22.56775 22.67573 31.25830 31.39050 31.41249 31.44728 31.47903 31.50925 31.54074 41.44017 41.48437 41.57926 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 O O O N N N N N N N C C C C C C C C C H H H H H H H H H H H -0.199874 -0.239694 -0.216854 -0.175868 -0.384775 -0.377830 -0.020486 0.000724 -0.135849 0.007545 -0.365485 0.314320 -0.376892 -0.122731 -0.241424 0.024590 -0.235558 0.327343 -0.611909 0.234070 0.255643 0.268703 0.255554 0.267196 0.342417 0.347728 0.251821 0.277935 0.265457 0.264183 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 O O O N N N N N N N C C C C C C C C C -0.199874 -0.239694 -0.216854 -0.175868 -0.042357 -0.030102 -0.020486 0.000724 -0.135849 0.007545 0.124228 0.314320 0.147364 -0.122731 0.025773 0.024590 0.016263 0.327343 0.195666 0.00000 4.71261211e+00 2.06360204e+00 3.86759273e-02 2.20066148e+02 7.83992618e+00 1.87554332e+02 -1.30012617e+01 -1.62830424e+00 8.03427929e+01 -4.2151 0.0005 0.0006 0.0007 3.7457 5.2722 26.4103 39.0169 58.3456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2084 39.0055 58.3378 67.5077 83.4567 89.6318 112.4482 116.5762 161.0170 181.4178 200.5636 238.7877 265.5093 289.4093 317.4075 337.6641 354.6303 390.4421 434.6371 470.9820 481.8182 492.0548 497.8775 513.4856 569.1921 586.0300 626.5212 660.6758 669.6277 673.8770 704.8484 745.0608 757.6744 777.5005 790.8321 814.7100 860.3499 873.9468 905.5731 916.5109 934.7186 959.4975 1021.5282 1035.2596 1070.5374 1094.4185 1114.9164 1140.4359 1161.2227 1185.8873 1196.9432 1254.5212 1267.7959 1280.2939 1318.3844 1334.2348 1346.7632 1354.0883 1363.0880 1364.3723 1370.3803 1418.6314 1428.4420 1449.4796 1457.0682 1463.1313 1470.4594 1485.8164 1509.4582 1524.3015 1594.4887 1631.4996 1660.5178 3007.7629 3008.4230 3031.2492 3076.4515 3095.3765 3099.8174 3127.2041 3148.5651 3225.8457 3366.9816 3549.0634 5.6204 7.5676 7.4983 8.0758 5.2888 5.6830 1.1099 7.3823 4.3702 7.4249 4.4258 4.2599 6.4615 4.1421 4.1575 7.4218 3.6530 6.2741 4.5535 3.8118 5.6647 4.6650 4.4097 3.6635 1.3365 4.0078 3.4022 11.4947 5.0434 5.7664 9.4143 4.3834 2.0281 1.3590 3.3406 3.6289 5.1053 2.7686 1.4388 2.7156 6.9492 3.2555 3.3018 4.9256 2.8114 3.6557 1.3322 2.7919 2.6552 1.9989 2.2354 1.5331 2.6318 2.7671 1.4140 4.2440 1.6974 1.4559 4.3589 1.4927 1.7558 1.1878 3.3243 1.1116 1.0484 1.1924 1.1004 1.7916 2.8238 6.2836 5.4714 12.1261 9.1142 1.0335 1.0627 1.0608 1.1013 1.1011 1.1056 1.0930 1.1014 1.0983 1.0829 1.0782 0.0023 0.0068 0.0150 0.0217 0.0217 0.0269 0.0083 0.0591 0.0668 0.1440 0.1049 0.1431 0.2684 0.2044 0.2468 0.4986 0.2707 0.5635 0.5068 0.4982 0.7748 0.6655 0.6440 0.5691 0.2551 0.8109 0.7868 2.9561 1.3324 1.5428 2.7557 1.4337 0.6860 0.4840 1.2310 1.4192 2.2265 1.2459 0.6952 1.3440 3.5772 1.7659 2.0300 3.1103 1.8983 2.5798 0.9757 2.1394 2.1095 1.6562 1.8869 1.4216 2.4923 2.6724 1.4481 4.4514 1.8139 1.5728 4.7717 1.6372 1.9427 1.4084 3.9965 1.3760 1.3115 1.5040 1.4019 2.3303 3.7908 8.6021 8.1958 19.0171 14.8067 5.5088 5.6670 5.7429 6.1413 6.2158 6.2592 6.2975 6.4333 6.7340 7.2331 8.0019 3.6095 1.0279 5.0736 0.7528 10.0488 12.8843 0.9789 1.8335 2.0679 0.5016 1.8501 0.2908 10.6563 3.9728 11.3154 0.6600 11.5602 0.5848 1.5081 3.9984 0.9965 6.1527 0.8992 6.3124 238.0527 25.3970 14.8678 6.5605 0.2273 9.9309 7.3845 14.2082 39.8836 22.2859 9.1849 17.0279 1.2795 16.3753 6.8554 153.1528 19.6525 63.0287 53.9416 3.7879 16.2957 49.2624 0.8189 16.8282 85.0310 37.1473 11.1896 2.6777 1.3167 73.7871 26.5729 33.9872 21.0358 2.0424 75.3912 30.4672 30.7667 37.2083 7.3561 38.8921 24.7876 19.7982 19.1220 151.0712 64.6534 285.8797 110.8638 450.2742 224.3085 6.7114 21.3356 13.1583 13.0884 7.6763 3.9531 10.7426 0.1577 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