Gaussian 16 GINC-N7432 ZW519 E-TS-housan-allene-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 41 41 234 (5D, 7F) def2SVP 75 75 75 75 75 75 75 C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] C1[X(C11H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8665,-1.1626,.1565;1.3416,.1275,-.4972;1.2729,-1.4387,1.0442;1.8273,-2.0039,-.547;1.9008,1.3434,.2009;1.72,1.3795,1.2848;1.6599,2.2856,-.2998;1.2089,.1611,-1.583;3.0785,.6333,-.2832;3.3143,-.6821,.4048;3.5927,-.5943,1.4694;4.0713,-1.2975,-.0977;3.6341,.972,-1.1592;-.5671,.1046,-.2223;-1.0712,-1.1415,-.378;-1.1969,1.2152,.1867;-2.3821,-1.3238,.3495;-.7718,-1.8185,-1.1842;-2.7133,1.2235,.0889;-.704,2.0275,.7281;-3.315,-.1839,-.1312;-2.2471,-1.2535,1.443;-2.8378,-2.3033,.1392;-3.0804,1.9091,-.6954;-3.0854,1.6421,1.0407;-3.503,-.3407,-1.2057;-4.2954,-.2485,.3696; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542656.1.houk_pod_gold.q/Gau-162376.inp" -scrdir="/work/9542656.1.houk_pod_gold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 E-TS-housan-allene-fo_tight_redo 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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 0 1 0 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 21 21 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.5386 1.103 1.0974 1.5455 1.5095 1.0944 1.8217 1.9286 1.0994 1.0938 1.458 1.5031 1.0912 1.1039 1.0974 1.3531 1.3407 1.5103 1.0946 1.5196 1.0936 1.5494 1.104 1.1007 1.5463 1.1045 1.1044 1.1021 1.1028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 21 21 24 17 17 17 19 19 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 19 26 27 26 27 27 111.601 110.992 97.3053 107.7484 116.9169 112.016 110.6424 119.2536 81.8133 105.4934 118.6215 108.075 102.9204 91.2512 158.4686 114.9262 113.6121 112.76 118.4343 116.4479 87.7275 118.5132 113.6359 121.7827 124.0025 92.9584 114.5788 113.4674 114.2955 112.9132 108.1943 111.2963 119.9041 128.5366 112.2745 123.5381 121.1691 116.9759 123.6846 118.5319 106.5207 111.2981 112.0127 109.513 110.2547 107.252 113.1109 112.3774 106.4313 109.5446 109.6655 105.3523 113.0283 107.4862 110.5678 109.5529 109.5499 106.4203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 15 15 22 22 22 23 23 23 16 16 16 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 23 21 22 23 21 24 25 21 24 25 19 26 27 19 26 27 19 26 27 17 26 27 17 26 27 17 26 27 83.3326 -133.7549 125.972 -33.3133 -156.4623 -13.5498 -113.8229 86.8918 -39.4624 103.4501 3.1769 -156.1084 -3.817 114.6517 -120.3969 -122.5896 -4.1208 120.8305 112.377 -129.1542 -4.2029 -55.2383 172.7913 161.5863 29.6159 59.7998 -72.1706 -3.2427 124.7358 -121.5062 6.4722 108.5162 -123.5053 -39.463 135.1388 -157.841 16.7608 81.4195 -103.9787 -146.918 27.6838 43.1515 -145.2452 -177.3203 -5.717 3.1996 -115.5054 120.2492 51.2553 -67.4497 168.3048 -120.1333 121.1617 -3.0837 156.6387 -42.8822 -17.3769 143.1022 166.8408 -23.6242 -19.5931 149.9419 53.6922 -65.6203 174.3166 -107.3112 133.3763 13.3132 14.7464 -109.9378 135.2325 -155.3477 79.9681 -34.8616 -56.2427 64.767 -179.4626 64.2252 -174.7651 -58.9947 -177.9899 -56.9802 58.7902 23.148 -96.6826 146.9294 149.3568 29.5262 -86.8617 -95.4793 144.6901 28.3021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 245 A 234 A 387 245 600.7282390484 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10397 0.00039 0.00163 0.00199 0.00451 0.00501 0.00619 0.00780 0.00855 0.01247 0.01424 0.01655 0.01964 0.02535 0.02700 0.02803 0.03012 0.03426 0.03665 0.03741 0.03807 0.03906 0.04156 0.04172 0.04332 0.04413 0.04591 0.04938 0.05243 0.05314 0.05667 0.06095 0.06442 0.06754 0.07149 0.07731 0.07901 0.08297 0.09437 0.10010 0.10216 0.10406 0.11039 0.12639 0.12852 0.15501 0.18489 0.20615 0.22890 0.23840 0.24402 0.24525 0.26038 0.26434 0.29103 0.30893 0.31003 0.32828 0.33272 0.33422 0.33539 0.33662 0.33886 0.34001 0.34175 0.34298 0.34682 0.34883 0.35716 0.35891 0.35971 0.36167 0.36659 0.47798 0.51201 0.000000000e+00 0.00000000e+00 Linear search 1 0.00000088 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.90222 2.08255 2.07456 2.91746 2.83053 2.06390 3.36300 3.91098 2.07877 2.06683 2.77418 2.85222 2.06243 2.08697 2.07491 2.56061 2.54068 2.85402 2.06856 2.86984 2.06762 2.92677 2.08607 2.07949 2.91885 2.08662 2.08757 2.08275 2.08271 1.96403 1.94385 1.67437 1.88175 2.03354 1.96142 1.94030 2.12750 1.45530 1.79037 2.10032 1.86170 1.87285 1.52494 2.76432 2.02637 1.99272 1.96664 2.07533 2.02360 1.53118 2.12718 1.97788 2.12960 2.17420 1.62107 2.01098 1.97188 2.00195 1.96555 1.88525 1.96532 2.08132 2.23335 1.97277 2.15725 2.11874 2.05002 2.15307 2.06981 1.85778 1.94182 1.95460 1.91416 1.92469 1.87130 1.97210 1.95932 1.85606 1.91564 1.91579 1.83894 1.97583 1.87715 1.92669 1.91150 1.91109 1.85755 1.37269 -2.26580 2.16224 -0.61134 -2.79509 -0.15040 -2.00555 1.50406 -0.75554 1.88915 0.03400 -2.73958 -0.03987 2.03871 -2.06583 -2.11404 -0.03545 2.14319 1.98550 -2.21911 -0.04046 -0.90307 3.04702 2.72662 0.39353 1.03575 -1.29734 -0.03462 2.23604 -2.15344 0.11721 1.84344 -2.16908 -0.81046 2.25202 -2.85148 0.21100 1.32096 -1.89974 -2.62639 0.43610 0.74754 -2.45033 -3.10387 -0.01856 0.03425 -2.05182 2.06560 0.88526 -1.20081 2.91661 -2.19839 1.99873 -0.16703 2.76618 -0.65171 -0.28785 2.57745 2.89969 -0.39798 -0.33456 2.65095 0.91911 -1.16544 3.02377 -1.95305 2.24558 0.15160 0.22887 -1.94902 2.33170 -2.76432 1.34098 -0.66148 -0.98508 1.12898 -3.13441 1.11739 -3.05173 -1.03194 -3.10888 -0.99481 1.02498 0.43249 -1.66207 2.59040 2.63394 0.53937 -1.49133 -1.63592 2.55270 0.52199 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.90222 2.08255 2.07456 2.91746 2.83053 2.06390 3.36300 3.91098 2.07877 2.06683 2.77418 2.85222 2.06243 2.08697 2.07491 2.56061 2.54068 2.85402 2.06856 2.86984 2.06762 2.92677 2.08607 2.07949 2.91885 2.08662 2.08757 2.08275 2.08271 1.96403 1.94385 1.67437 1.88175 2.03354 1.96142 1.94030 2.12750 1.45530 1.79037 2.10032 1.86170 1.87285 1.52494 2.76432 2.02637 1.99272 1.96664 2.07533 2.02360 1.53118 2.12718 1.97788 2.12960 2.17420 1.62107 2.01098 1.97188 2.00195 1.96555 1.88525 1.96532 2.08132 2.23335 1.97277 2.15725 2.11874 2.05002 2.15307 2.06981 1.85778 1.94182 1.95460 1.91416 1.92469 1.87130 1.97210 1.95932 1.85606 1.91564 1.91579 1.83894 1.97583 1.87715 1.92669 1.91150 1.91109 1.85755 1.37269 -2.26580 2.16224 -0.61134 -2.79509 -0.15040 -2.00555 1.50406 -0.75554 1.88915 0.03400 -2.73958 -0.03987 2.03871 -2.06583 -2.11404 -0.03545 2.14319 1.98550 -2.21911 -0.04046 -0.90307 3.04702 2.72662 0.39353 1.03575 -1.29734 -0.03462 2.23604 -2.15344 0.11721 1.84344 -2.16908 -0.81046 2.25202 -2.85148 0.21100 1.32095 -1.89975 -2.62639 0.43609 0.74754 -2.45033 -3.10387 -0.01856 0.03425 -2.05182 2.06560 0.88526 -1.20081 2.91661 -2.19839 1.99873 -0.16703 2.76618 -0.65171 -0.28785 2.57745 2.89969 -0.39798 -0.33456 2.65095 0.91911 -1.16545 3.02377 -1.95305 2.24558 0.15160 0.22887 -1.94902 2.33170 -2.76432 1.34098 -0.66148 -0.98508 1.12898 -3.13441 1.11739 -3.05173 -1.03194 -3.10888 -0.99481 1.02498 0.43249 -1.66207 2.59040 2.63394 0.53937 -1.49133 -1.63592 2.55270 0.52199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.318761e-15 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 21 21 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.5358 1.102 1.0978 1.5439 1.4979 1.0922 1.7796 2.0696 1.1 1.0937 1.468 1.5093 1.0914 1.1044 1.098 1.355 1.3445 1.5103 1.0946 1.5187 1.0941 1.5488 1.1039 1.1004 1.5446 1.1042 1.1047 1.1021 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 21 21 24 17 17 17 19 19 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 19 26 27 26 27 27 112.5309 111.3745 95.9342 107.8163 116.5132 112.381 111.1712 121.8966 83.3824 102.5807 120.3396 106.6675 107.3063 87.3725 158.3841 116.1023 114.1747 112.68 118.9074 115.9435 87.7303 121.8784 113.3244 122.0173 124.5724 92.8805 115.2207 112.9806 114.7035 112.618 108.017 112.6044 119.2507 127.9617 113.0313 123.6011 121.3951 117.4577 123.3616 118.5912 106.4427 111.258 111.9903 109.6732 110.2767 107.2175 112.9928 112.2607 106.3446 109.7579 109.7668 105.3638 113.2067 107.5527 110.391 109.521 109.4975 106.4296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 15 15 22 22 22 23 23 23 16 16 16 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 23 21 22 23 21 24 25 21 24 25 19 26 27 19 26 27 19 26 27 17 26 27 17 26 27 17 26 78.6496 -129.821 123.8869 -35.0272 -160.1469 -8.6174 -114.9095 86.1763 -43.2894 108.2401 1.948 -156.9662 -2.2846 116.8094 -118.3632 -121.1254 -2.0313 122.796 113.7606 -127.1454 -2.3181 -51.7422 174.5816 156.2239 22.5477 59.3443 -74.3318 -1.9834 128.1157 -123.3832 6.7159 105.6216 -124.2793 -46.4361 129.0313 -163.378 12.0895 75.6852 -108.8473 -150.4811 24.9864 42.8308 -140.3936 -177.8389 -1.0633 1.9624 -117.5605 118.3504 50.7214 -68.8015 167.1094 -125.9582 114.5189 -9.5702 158.4905 -37.3401 -16.4925 147.6769 166.1403 -22.8026 -19.169 151.8881 52.661 -66.7751 173.249 -111.9017 128.6622 8.6863 13.1131 -111.6708 133.5967 -158.3837 76.8324 -37.9001 -56.4412 64.686 -179.5887 64.0215 -174.8513 -59.126 -178.1257 -56.9985 58.7268 24.7799 -95.2298 148.4192 150.9136 30.9039 -85.4472 -93.7313 146.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0191293274 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8665,-1.1626,.1565;1.3416,.1275,-.4972;1.2729,-1.4387,1.0442;1.8273,-2.0039,-.547;1.9008,1.3434,.2009;1.72,1.3795,1.2847;1.6599,2.2856,-.2998;1.2089,.1611,-1.583;3.0785,.6333,-.2832;3.3143,-.6821,.4048;3.5927,-.5943,1.4694;4.0713,-1.2975,-.0977;3.6341,.972,-1.1592;-.5671,.1046,-.2223;-1.0712,-1.1415,-.378;-1.1969,1.2152,.1867;-2.3821,-1.3238,.3495;-.7718,-1.8185,-1.1842;-2.7133,1.2235,.0889;-.704,2.0275,.7281;-3.315,-.1839,-.1312;-2.2471,-1.2535,1.443;-2.8378,-2.3033,.1392;-3.0804,1.9091,-.6954;-3.0854,1.6421,1.0407;-3.503,-.3407,-1.2057;-4.2954,-.2485,.3696; 0.000000 1.538623 0.000000 1.103000 2.198525 0.000000 1.097401 2.186642 1.777320 0.000000 2.506688 1.509495 2.974124 3.430696 0.000000 2.785077 2.210437 2.863509 3.848935 1.099386 0.000000 3.484381 2.190327 3.978182 4.299871 1.093770 1.826304 0.000000 2.282721 1.094403 3.076636 2.478556 2.249216 3.157482 2.522553 0.000000 2.210803 1.821689 3.052130 2.930891 1.458015 2.204750 2.177769 2.325473 0.000000 1.545504 2.315315 2.269055 2.205548 2.478377 2.750636 3.469926 3.015833 1.503090 0.000000 2.241956 3.075084 2.505082 3.028153 2.868189 2.727058 3.893500 3.945952 2.200722 1.103878 0.000000 2.223471 3.105098 3.025741 2.395085 3.431479 3.821787 4.323668 3.539372 2.179017 1.097441 1.783100 0.000000 3.067907 2.531227 4.030103 3.534889 2.234386 3.130950 2.522221 2.592056 1.091204 2.298799 3.060166 2.543336 0.000000 2.769852 1.928574 2.714975 3.206976 2.793639 3.021166 3.118090 2.238144 3.684310 4.009692 4.544721 4.847330 4.391009 0.000000 2.986018 2.728737 2.757793 3.028791 3.916945 4.112258 4.382885 2.889249 4.514296 4.478417 5.046198 5.152478 5.216988 1.353146 0.000000 3.878120 2.845150 3.725345 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0.5120392 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 0.6079 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406372. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.30D+02 9.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.08D+01 6.75D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 9.09D-01 1.48D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D-02 1.70D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.77D-04 1.16D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.82D-06 1.21D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.68D-08 9.81D-06. 40 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.24D-10 8.80D-07. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 9.08D-13 7.65D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 6.79D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 614 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.650 7.252 118.502 -3.205 4.160 88.575 190.067 8.747 137.702 -5.098 7.672 108.954 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 C C H H C H H H C C H H H C C C C H C H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.06785 0.05442 0.00065 -0.00114 -0.00711 0.00468 -0.00009 0.01125 0.11871 -0.02744 0.00873 0.00097 -0.00798 0.23527 -0.12592 -0.08258 0.03169 0.00968 0.03064 0.00809 -0.04432 -0.00596 0.00040 -0.00640 -0.00623 0.00015 -0.00307 38.13869 30.59044 1.46234 -2.54603 -3.99729 10.46852 -0.19657 25.15172 66.72495 -15.42600 19.51593 2.17723 -17.82677 132.24639 -70.77838 -46.41723 17.81346 21.64031 17.22487 18.07452 -24.91019 -13.31271 0.88968 -14.30122 -13.92688 0.34341 -6.87117 13.60883 10.91543 0.52180 -0.90849 -1.42633 3.73543 -0.07014 8.97476 23.80912 -5.50438 6.96377 0.77689 -6.36103 47.18880 -25.25549 -16.56282 6.35629 7.72180 6.14626 6.44944 -8.88858 -4.75031 0.31746 -5.10303 -4.96946 0.12254 -2.45181 12.72170 10.20387 0.48779 -0.84927 -1.33335 3.49192 -0.06557 8.38971 22.25705 -5.14556 6.50981 0.72625 -5.94637 44.11265 -23.60913 -15.48312 5.94193 7.21843 5.74560 6.02901 -8.30914 -4.44064 0.29676 -4.77037 -4.64551 0.11455 -2.29198 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 -0.000318 -0.180485 -0.004692 -0.005636 0.001862 -0.001290 -0.002170 0.004917 0.123910 -0.003500 -0.004608 -0.002985 -0.004462 0.192220 -0.077209 0.176706 -0.000594 0.015455 0.013541 0.014064 -0.013186 0.000856 -0.003691 -0.002769 -0.002499 -0.001632 -0.003069 0.018114 0.101342 0.003838 0.006062 0.009446 -0.002394 0.005706 0.002239 -0.102230 0.000689 0.001375 0.007547 -0.024710 -0.223187 0.198326 0.137270 -0.001308 0.007433 -0.004266 -0.005964 -0.002783 0.000921 0.000776 0.000281 0.000490 0.002889 0.001702 -0.017796 0.079143 0.000854 -0.000426 -0.011308 0.003684 -0.003536 -0.007155 -0.021680 0.002811 0.003233 -0.004561 0.029172 0.030967 -0.121116 -0.313976 0.001902 -0.022889 -0.009275 -0.008100 0.015969 -0.001777 0.002915 0.002489 0.002009 -0.001257 0.001367 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 0.019273 -0.022688 0.002299 0.005043 0.022231 -0.001502 -0.006770 0.000638 0.322023 -0.003858 -0.001434 -0.005102 0.026824 0.036036 0.187979 -0.059611 0.005293 0.021779 -0.004273 -0.022936 0.020227 0.000788 -0.003359 0.001712 0.001430 0.002006 -0.000258 0.000536 0.077374 -0.006451 0.001033 0.015459 -0.007892 0.001223 0.004438 0.375280 0.003398 0.001401 0.001976 -0.018609 -0.024672 -0.361884 0.119380 -0.007289 0.001165 0.005093 -0.009429 -0.004450 0.005295 0.001810 -0.002429 0.001740 -0.003880 0.001957 0.000893 0.014172 -0.002834 0.001772 0.021834 0.001855 0.000016 0.007146 0.263560 -0.003290 -0.006822 -0.001904 -0.011354 -0.082213 0.184410 0.200657 -0.001458 -0.021548 0.002785 -0.008044 0.000736 0.000545 0.002438 0.000478 -0.001586 0.000638 0.000485 -0.008 -0.0206 0.9998 0.846 -0.5331 -0.0042 0.5331 0.8458 0.0216 -0.0178 -0.0125 0.0303 -2.391 -1.673 4.064 -0.853 -0.597 1.45 -0.798 -0.558 1.356 1 C 13 0.9602 0.0837 -0.2666 0.2581 -0.6317 0.731 0.1072 0.7706 0.6282 -0.2039 0.0942 0.1097 -27.368 12.642 14.726 -9.766 4.511 5.254 -9.129 4.217 4.912 2 C 13 0.8391 -0.0305 0.5432 -0.3306 0.7645 0.5535 0.4321 0.644 -0.6314 -0.009 8.0E-4 0.0082 -4.776 0.423 4.353 -1.704 0.151 1.553 -1.593 0.141 1.452 3 H 1 0.9385 -0.3416 -0.0512 -0.0296 -0.2273 0.9734 0.3441 0.912 0.2234 -0.0075 -9.0E-4 0.0084 -4.017 -0.465 4.481 -1.433 -0.166 1.599 -1.34 -0.155 1.495 4 H 1 -0.0988 -0.4841 0.8694 0.8209 -0.5335 -0.2038 0.5625 0.6935 0.4502 -0.0252 -0.0164 0.0416 -3.385 -2.204 5.589 -1.208 -0.786 1.994 -1.129 -0.735 1.864 5 C 13 0.8083 0.0263 0.5881 0.0909 0.9814 -0.1689 -0.5816 0.1899 0.791 -0.0071 -0.0029 0.0099 -3.778 -1.522 5.3 -1.348 -0.543 1.891 -1.26 -0.508 1.768 6 H 1 0.8197 0.4567 -0.3457 0.278 0.2104 0.9372 -0.5008 0.8644 -0.0455 -0.0065 -0.0032 0.0096 -3.445 -1.691 5.136 -1.229 -0.603 1.833 -1.149 -0.564 1.713 7 H 1 -0.2154 -0.4351 0.8742 0.7129 -0.6819 -0.1637 0.6674 0.588 0.457 -0.0118 0.0033 0.0085 -6.299 1.754 4.545 -2.248 0.626 1.622 -2.101 0.585 1.516 8 H 1 0.7346 -0.407 -0.5429 -0.033 0.7778 -0.6277 0.6777 0.479 0.5579 -0.3319 -0.3286 0.6604 -44.534 -44.091 88.624 -15.891 -15.733 31.623 -14.855 -14.707 29.562 9 C 13 0.8887 0.4194 -0.1855 -0.1883 0.7026 0.6862 0.4181 -0.5748 0.7034 -0.006 -0.0015 0.0075 -0.809 -0.2 1.009 -0.289 -0.071 0.36 -0.27 -0.067 0.337 10 C 13 0.9137 0.3752 0.1563 -0.3814 0.6585 0.6488 0.1405 -0.6524 0.7448 -0.005 -0.0045 0.0095 -2.645 -2.409 5.054 -0.944 -0.86 1.804 -0.882 -0.804 1.686 11 H 1 0.7057 0.1675 -0.6884 0.597 0.3827 0.7051 -0.3815 0.9086 -0.1701 -0.0061 -0.0039 0.01 -3.267 -2.093 5.36 -1.166 -0.747 1.913 -1.09 -0.698 1.788 12 H 1 -0.5747 0.8182 -0.0194 0.6604 0.4776 0.5795 -0.4834 -0.3202 0.8148 -0.0433 -0.0014 0.0447 -23.093 -0.743 23.836 -8.24 -0.265 8.505 -7.703 -0.248 7.951 13 H 1 -0.0629 0.9591 0.2759 0.224 -0.2558 0.9404 0.9726 0.1209 -0.1987 -0.2492 0.0475 0.2017 -33.44 6.368 27.072 -11.932 2.272 9.66 -11.154 2.124 9.03 14 C 13 0.65 -0.3303 0.6844 -0.6188 0.2927 0.7289 0.4411 0.8973 0.0141 -0.5538 0.2602 0.2936 -74.312 34.91 39.402 -26.516 12.457 14.06 -24.788 11.645 13.143 15 C 13 -0.2173 -0.3513 0.9107 0.778 0.5011 0.3789 -0.5894 0.7909 0.1644 -0.4199 0.1965 0.2234 -56.341 26.363 29.978 -20.104 9.407 10.697 -18.793 8.794 10.0 16 C 13 0.752 -0.4658 0.4664 0.124 0.7949 0.5939 -0.6474 -0.3888 0.6555 -0.0084 -0.0016 0.01 -1.126 -0.211 1.337 -0.402 -0.075 0.477 -0.376 -0.07 0.446 17 C 13 -0.234 0.5169 0.8234 0.6855 -0.5129 0.5168 0.6895 0.6854 -0.2343 -0.0367 0.0 0.0367 -19.607 0.021 19.586 -6.996 0.007 6.989 -6.54 0.007 6.533 18 H 1 -0.2446 -0.4391 0.8645 0.0816 0.8791 0.4696 0.9662 -0.1854 0.1792 -0.0121 -0.0032 0.0153 -1.628 -0.426 2.054 -0.581 -0.152 0.733 -0.543 -0.142 0.685 19 C 13 0.4955 0.6998 0.5146 -0.2003 -0.4844 0.8516 0.8452 -0.5251 -0.0998 -0.0281 -0.0013 0.0294 -15.003 -0.697 15.7 -5.353 -0.249 5.602 -5.005 -0.233 5.237 20 H 1 0.79 -0.6069 0.0877 0.519 0.7379 0.4313 -0.3265 -0.2952 0.8979 -0.0292 0.0119 0.0173 -3.921 1.593 2.327 -1.399 0.569 0.831 -1.308 0.532 0.776 21 C 13 -0.6165 0.0083 0.7873 -0.1665 0.976 -0.1406 0.7696 0.2177 0.6003 -0.0059 7.0E-4 0.0052 -3.157 0.378 2.779 -1.126 0.135 0.992 -1.053 0.126 0.927 22 H 1 0.8228 0.4888 -0.2901 -0.5654 0.6515 -0.5059 -0.0583 0.5802 0.8124 -0.0063 0.0018 0.0045 -3.375 0.959 2.415 -1.204 0.342 0.862 -1.126 0.32 0.806 23 H 1 0.8737 -0.3544 0.3331 0.3055 0.9328 0.1909 -0.3784 -0.065 0.9233 -0.0044 9.0E-4 0.0035 -2.342 0.501 1.841 -0.836 0.179 0.657 -0.781 0.167 0.614 24 H 1 0.8437 -0.4021 -0.3556 0.5125 0.8006 0.3105 0.1598 -0.4442 0.8816 -0.0039 8.0E-4 0.0031 -2.088 0.422 1.666 -0.745 0.15 0.595 -0.697 0.141 0.556 25 H 1 0.7234 -0.2165 0.6556 -0.4851 0.5165 0.7057 0.4914 0.8285 -0.2686 -0.0057 0.0019 0.0039 -3.067 1.002 2.066 -1.094 0.357 0.737 -1.023 0.334 0.689 26 H 1 3.59811713e-01 4.10197066e-02 -1.23863016e-01 2.16649556e+02 7.25211989e+00 1.18502286e+02 -3.20480133e+00 4.15961586e+00 8.85750458e+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 6 6 1 1 6 1 1 1 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 -0.000144128 0.000155985 -0.000791880 -0.047965518 -0.002688200 0.007615069 0.001343354 0.000353310 -0.000052258 -0.000166284 -0.000418822 0.000117700 -0.002128044 -0.004354332 -0.006624851 0.000291993 -0.000375042 0.000015845 0.000429373 0.000104083 0.000091107 0.004433534 0.000752281 -0.000514943 0.030712689 0.008303106 0.004415031 -0.001446379 0.000859402 -0.002668285 -0.000298840 0.000108770 -0.000025306 0.000112607 -0.000174934 0.000085390 0.000968311 0.000215312 0.000584248 0.039888991 0.004280608 -0.005238129 -0.016166912 -0.008989223 -0.000511946 -0.011807371 0.002874871 0.003484300 -0.002761071 -0.000985280 -0.004400770 0.002444670 -0.001614318 0.002475693 0.000605188 -0.000075266 0.005632464 0.001179259 0.001762988 -0.003564110 0.000076397 -0.000591278 0.000150287 0.000808344 -0.000072504 -0.000298486 -0.000563294 0.000199087 0.000236119 0.001231543 0.000174245 0.000131988 -0.001298583 0.000176270 -0.000143517 -0.000101886 0.000003740 -0.000022379 0.000322057 0.000015143 -0.000178380 0.047965518 0.008415346 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3711 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406372. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.44D+02 8.71D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.35D+01 7.30D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 9.11D-01 1.84D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.95D-02 2.48D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 2.03D-04 1.58D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 2.11D-06 1.33D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.94D-08 1.10D-05. 41 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.47D-10 1.02D-06. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 1.09D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 8.49D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 615 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3875 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406372. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.39D+02 8.36D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.28D+01 7.49D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 8.78D-01 1.89D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.85D-02 2.29D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.92D-04 1.87D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.98D-06 1.73D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.81D-08 9.98D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.37D-10 1.08D-06. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 1.02D-12 8.76D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.96D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3932 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406372. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.38D+02 8.31D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.26D+01 7.50D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 8.71D-01 1.88D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.84D-02 2.28D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.90D-04 1.71D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.95D-06 1.66D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.79D-08 9.99D-06. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.35D-10 1.10D-06. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 1.01D-12 7.39D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.89D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3935 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406372. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.38D+02 8.31D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.26D+01 7.50D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 8.71D-01 1.88D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.84D-02 2.28D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.90D-04 1.69D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.95D-06 1.65D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.79D-08 1.00D-05. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.35D-10 1.10D-06. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 1.01D-12 7.39D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.89D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.44D-15 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -428.050613891090 -428.093248568856 -0.042634677766 -428.145542405682 -0.052293836826 -428.154327624987 -0.008785219305 -428.156533648255 -0.002206023268 -428.158156236096 -0.001622587841 -428.158597578346 -0.000441342250 -428.158798172736 -0.000200594390 -428.158952698607 -0.000154525872 -428.159070790366 -0.000118091758 -428.159114050840 -0.000043260474 -428.159131132359 -0.000017081519 -428.159136703896 -0.000005571537 -428.159137809754 -0.000001105858 -428.159137981324 -0.000000171570 -428.159138004825 -0.000000023501 -428.159138007816 -0.000000002992 -428.159138008472 -0.000000000656 -428.159138008666 -0.000000000195 -428.159138008728 -0.000000000062 -428.159138008751 -0.000000000023 -428.159138008758 -0.000000000007 -428.159138008755 0.000000000003 -428.159138009 23 0.3934 4.229409346770e+02 -2.179634774275e+03 7.331849038857e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221098986 LenY= 3221038520 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. Fock matrices will be formed incrementally for 20 cycles. 0.3934 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406372. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.38D+02 8.31D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.26D+01 7.50D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 8.71D-01 1.88D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.84D-02 2.28D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.90D-04 1.69D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.95D-06 1.65D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.79D-08 1.00D-05. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.35D-10 1.10D-06. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 1.01D-12 7.39D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.89D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.550 6.917 118.503 -3.425 5.083 89.252 194.519 9.565 137.889 -5.884 9.514 109.630 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 C C H H C H H H C C H H H C C C C H C H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.04578 -0.04090 0.00025 0.00079 0.00042 -0.00286 0.00021 -0.00969 -0.07979 0.02045 -0.00566 -0.00088 0.00446 -0.26387 0.08998 0.06746 -0.03166 -0.00847 -0.03255 -0.00804 0.03400 0.00520 -0.00047 0.00573 0.00571 -0.00013 0.00215 -25.73095 -22.98878 0.56931 1.76707 0.23410 -6.38127 0.46710 -21.65717 -44.84951 11.49225 -12.64556 -1.96105 9.97355 -148.32120 50.57504 37.91642 -17.79710 -18.93145 -18.29889 -17.97861 19.11126 11.62522 -1.05906 12.79941 12.76773 -0.29767 4.81535 -9.18144 -8.20297 0.20314 0.63053 0.08353 -2.27699 0.16667 -7.72782 -16.00342 4.10072 -4.51225 -0.69975 3.55881 -52.92469 18.04643 13.52952 -6.35045 -6.75521 -6.52950 -6.41522 6.81937 4.14817 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-0.284 0.0114 0.2726 -38.111 1.529 36.582 -13.599 0.545 13.053 -12.712 0.51 12.202 14 C 13 0.4674 0.8826 0.0512 -0.6452 0.3009 0.7023 0.6044 -0.3613 0.71 -0.2452 -0.2029 0.4481 -32.906 -27.227 60.133 -11.742 -9.715 21.457 -10.976 -9.082 20.058 15 C 13 -0.5432 0.8109 0.2178 0.8136 0.4442 0.3752 -0.2075 -0.381 0.901 -0.2073 -0.17 0.3773 -27.817 -22.81 50.627 -9.926 -8.139 18.065 -9.279 -7.609 16.887 16 C 13 0.8243 0.2278 -0.5182 0.0865 0.854 0.513 0.5595 -0.4677 0.6843 -0.017 0.0065 0.0105 -2.283 0.87 1.412 -0.815 0.311 0.504 -0.761 0.29 0.471 17 C 13 0.7026 0.6887 -0.1791 0.6448 -0.5097 0.5696 -0.301 0.5156 0.8022 -0.0297 0.0016 0.0281 -15.85 0.869 14.98 -5.656 0.31 5.345 -5.287 0.29 4.997 18 H 1 0.9767 -0.1886 0.1026 0.1215 0.8795 0.4601 -0.177 -0.4369 0.8819 -0.0215 0.0067 0.0149 -2.89 0.894 1.996 -1.031 0.319 0.712 -0.964 0.298 0.666 19 C 13 0.8098 -0.5692 -0.1427 -0.1992 -0.4954 0.8455 0.5519 0.6563 0.5145 -0.0257 0.0021 0.0236 -13.713 1.139 12.574 -4.893 0.406 4.487 -4.574 0.38 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derivatives to standard orientation. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -428.159138 0.393449 0. 0.06202 2.449E-9 2.186E-7 0.237625 0.2486603 -427.9104777 -427.9095335 -427.9592882 C01 [X(C11H16)] 0.2598293 0.0403243 -0.1163568 0.143086 0.0457997 -0.0555498 -0.005527 0.0713193 -0.0405117 -0.2039225 -0.0523168 0.1149145 -0.6280405 0.0185746 -0.0777838 -0.4100835 -0.0856069 -0.0027663 -0.0171767 -0.0986317 -0.0293285 0.0174064 -0.0543543 0.0815942 0.0345701 0.0040361 0.0101956 0.0209813 0.0528446 -0.0745115 0.0485745 -0.0212413 -0.0122651 0.0128725 -0.0618051 -0.0443416 -0.0037195 -0.0676727 0.006465 0.5376538 0.1179599 -0.0019016 0.3995423 0.0539761 0.0505232 0.0932127 0.1094087 0.0995592 0.043909 0.0298702 0.0378559 -0.1057191 0.0154333 0.0078475 -0.0403343 -0.0683089 -0.105643 0.076243 0.0631064 -0.0079555 0.016151 -0.0421479 0.033038 -0.0171009 0.0457414 0.0332771 0.142924 -0.0002279 -0.0064163 -0.0511964 -0.0166478 0.0007393 -0.0974594 0.0204516 -0.0105983 -0.8893396 -0.2468331 -0.0373424 0.0174514 0.0225554 -0.0407593 0.4005916 -0.0183382 -0.0183732 0.1616882 -0.0290385 0.0610692 -0.2014356 0.0510563 0.0117566 0.1613407 0.0646177 0.2032903 -0.0086286 0.0082412 -0.0352693 0.0830084 0.0390084 -0.0316364 -0.2184663 0.0215068 -0.1554055 -0.0611088 0.0671369 0.0216496 0.1303012 -0.0136505 -0.0268866 0.0737291 -0.0489887 0.0280058 -0.1100016 -0.0104377 0.053061 -0.0591695 0.0247206 0.0622825 -0.0681059 0.0464744 0.0108116 0.0852843 -0.1827636 0.0344265 0.0626811 0.2005283 0.0334424 -0.0276965 -0.229889 -0.1804823 0.3703367 0.191536 -0.1585038 -0.2000116 -0.2344622 0.0932722 -0.080097 0.3220388 0.0249174 0.3274308 0.1122837 0.0315008 0.1019687 -0.1532876 0.1166869 -0.0618832 0.2280837 -0.0982211 0.2198707 0.073621 0.0383047 0.2595324 0.1516407 -0.0198928 -0.1253713 -0.0898742 0.079528 -0.0541096 -0.0108208 0.078518 0.039955 0.0368488 -0.0690437 0.0260106 -0.1481129 0.0070607 0.13831 -0.040656 -0.0051121 0.0376071 0.0054269 -0.0614463 0.0660187 -0.0767072 0.1510341 -0.0435611 -0.086823 -0.0389091 -0.0705233 0.0009686 -0.0605279 0.0448735 -0.094807 0.0632673 -0.0941835 -0.05163 -0.0299965 -0.066314 0.0170475 0.0009139 0.1040471 0.03581 0.1205246 -0.0241261 -0.0186646 -0.0284864 0.0373615 0.0424606 -0.0240875 0.0674246 0.0670862 -0.1277912 -0.0436829 -0.0970829 -0.0132066 -0.0956125 -0.1312844 -0.0187877 -0.0360599 -0.0497989 0.058849 -0.0937121 0.0842364 -0.0189639 0.0494443 -0.0628124 0.0685926 -0.1246164 0.122189 -0.0033195 -0.082553 0.0613332 0.0481918 -0.0250878 0.0166347 -0.0420592 0.0568929 -0.0906032 -0.0939056 0.0579554 0.009099 -0.0114209 -0.0252777 -0.0100146 -0.0093769 -0.0793601 -0.0162064 -0.136 -0.2376255 -0.0322243 0.0529115 0.0335108 0.0580579 0.002833 0.0862471 0.0140027 0.0320751 216.4130466|7.7694949|118.5245421|-3.6865345|5.3156589|89.3676315 -0.000000145 -0.000000257 -0.000000035 0.000000014 -0.000000190 -0.000000014 -0.000000157 -0.000000191 -0.000000030 -0.000000264 -0.000000242 -0.000000043 0.000000181 -0.000000258 -0.000000004 0.000000205 -0.000000248 -0.000000002 0.000000294 -0.000000222 0.000000009 -0.000000001 -0.000000145 -0.000000011 0.000000081 -0.000000407 -0.000000027 -0.000000074 -0.000000446 -0.000000041 -0.000000048 -0.000000499 -0.000000044 -0.000000166 -0.000000537 -0.000000058 0.000000116 -0.000000476 -0.000000028 0.000000010 0.000000077 0.000000007 -0.000000149 0.000000147 -0.000000003 0.000000156 0.000000150 0.000000027 -0.000000172 0.000000312 0.000000010 -0.000000247 0.000000113 -0.000000013 0.000000165 0.000000346 0.000000042 0.000000267 0.000000076 0.000000031 -0.000000018 0.000000433 0.000000034 -0.000000157 0.000000281 0.000000008 -0.000000295 0.000000376 0.000000004 0.000000252 0.000000402 0.000000055 0.000000219 0.000000382 0.000000050 -0.000000042 0.000000468 0.000000033 -0.000000023 0.000000555 0.000000042 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9163,-1.1367,.2285;1.4352,.111,-.5267;1.3316,-1.3285,1.1428;1.8576,-2.0335,-.402;1.9446,1.3634,.118;1.7624,1.4602,1.1985;1.7093,2.2784,-.433;1.219,.0902,-1.597;3.1285,.6252,-.3386;3.3686,-.6525,.4281;3.6767,-.5093,1.4789;4.108,-1.3034,-.0569;3.727,.9597,-1.1878;-.6095,.0695,-.2095;-1.1439,-1.1582,-.4172;-1.2257,1.173,.249;-2.4702,-1.3508,.2792;-.8112,-1.8379,-1.2081;-2.7414,1.2149,.1643;-.71,1.9651,.8;-3.3666,-.1625,-.1485;-2.35,-1.3496,1.3765;-2.945,-2.3048,.0046;-3.0991,1.9617,-.5662;-3.0979,1.5725,1.1468;-3.5399,-.2504,-1.2334;-4.3557,-.2352,.332; Gaussian 16 GINC-N7432 ZW519 E-TS-housan-allene-fo_tight_redo ES64L-G16RevC.02 75 C1[X(C11H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9163,-1.1367,.2285;1.4352,.111,-.5267;1.3316,-1.3285,1.1428;1.8576,-2.0335,-.402;1.9446,1.3634,.118;1.7624,1.4602,1.1985;1.7093,2.2784,-.433;1.219,.0902,-1.597;3.1285,.6252,-.3386;3.3686,-.6525,.4281;3.6767,-.5093,1.4789;4.108,-1.3034,-.0569;3.727,.9597,-1.1878;-.6095,.0695,-.2095;-1.1439,-1.1582,-.4172;-1.2257,1.173,.249;-2.4702,-1.3508,.2792;-.8112,-1.8379,-1.2081;-2.7414,1.2149,.1643;-.71,1.9651,.8;-3.3666,-.1625,-.1485;-2.35,-1.3496,1.3765;-2.945,-2.3048,.0046;-3.0991,1.9617,-.5662;-3.0979,1.5725,1.1468;-3.5399,-.2504,-1.2334;-4.3557,-.2352,.332; E-TS-housan-allene-fo_tight_redo Redundant internal coordinates found in file. (old form). 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 12 12 1 1 12 1 1 1 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542656.1.houk_pod_gold.q/Gau-162378.chk" Berny optimization. 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 21 21 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.5358 1.102 1.0978 1.5439 1.4979 1.0922 1.7796 2.0696 1.1 1.0937 1.468 1.5093 1.0914 1.1044 1.098 1.355 1.3445 1.5103 1.0946 1.5187 1.0941 1.5488 1.1039 1.1004 1.5446 1.1042 1.1047 1.1021 1.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 21 21 24 17 17 17 19 19 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 19 26 27 26 27 27 112.5309 111.3745 95.9342 107.8163 116.5132 112.381 111.1712 121.8966 83.3824 102.5807 120.3396 106.6675 107.3063 87.3725 158.3841 116.1023 114.1747 112.68 118.9074 115.9435 87.7303 121.8784 113.3244 122.0173 124.5724 92.8805 115.2207 112.9806 114.7035 112.618 108.017 112.6044 119.2507 127.9617 113.0313 123.6011 121.3951 117.4577 123.3616 118.5912 106.4427 111.258 111.9903 109.6732 110.2767 107.2175 112.9928 112.2607 106.3446 109.7579 109.7668 105.3638 113.2067 107.5527 110.391 109.521 109.4975 106.4296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 15 15 22 22 22 23 23 23 16 16 16 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 23 21 22 23 21 24 25 21 24 25 19 26 27 19 26 27 19 26 27 17 26 27 17 26 27 17 26 27 78.6496 -129.821 123.8869 -35.0272 -160.1469 -8.6174 -114.9095 86.1763 -43.2894 108.2401 1.948 -156.9662 -2.2846 116.8094 -118.3632 -121.1254 -2.0313 122.796 113.7606 -127.1454 -2.3181 -51.7422 174.5816 156.2239 22.5477 59.3443 -74.3318 -1.9834 128.1157 -123.3832 6.7159 105.6216 -124.2793 -46.4361 129.0313 -163.378 12.0895 75.6852 -108.8473 -150.4811 24.9864 42.8308 -140.3936 -177.8389 -1.0633 1.9624 -117.5605 118.3504 50.7214 -68.8015 167.1094 -125.9582 114.5189 -9.5702 158.4905 -37.3401 -16.4925 147.6769 166.1403 -22.8026 -19.169 151.8881 52.661 -66.7751 173.249 -111.9017 128.6622 8.6863 13.1131 -111.6708 133.5967 -158.3837 76.8324 -37.9001 -56.4412 64.686 -179.5887 64.0215 -174.8513 -59.126 -178.1257 -56.9985 58.7268 24.7799 -95.2298 148.4192 150.9136 30.9039 -85.4472 -93.7313 146.259 29.908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10397 0.00039 0.00163 0.00199 0.00451 0.00501 0.00619 0.00780 0.00855 0.01247 0.01424 0.01655 0.01964 0.02535 0.02700 0.02803 0.03012 0.03426 0.03665 0.03741 0.03807 0.03906 0.04156 0.04172 0.04332 0.04413 0.04591 0.04938 0.05243 0.05314 0.05667 0.06095 0.06442 0.06754 0.07149 0.07731 0.07901 0.08297 0.09437 0.10010 0.10216 0.10406 0.11039 0.12639 0.12852 0.15501 0.18489 0.20615 0.22890 0.23840 0.24402 0.24525 0.26038 0.26434 0.29103 0.30893 0.31003 0.32828 0.33272 0.33422 0.33539 0.33662 0.33886 0.34001 0.34175 0.34298 0.34682 0.34883 0.35716 0.35891 0.35971 0.36167 0.36659 0.47798 0.51201 R8 R7 A34 D22 D9 1 0.65315 -0.45222 0.14006 0.13787 -0.13597 D49 D25 D42 D1 R16 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000107 0.00000000 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.90222 2.08255 2.07456 2.91746 2.83053 2.06390 3.36300 3.91098 2.07877 2.06683 2.77418 2.85222 2.06243 2.08697 2.07491 2.56061 2.54068 2.85402 2.06856 2.86984 2.06762 2.92677 2.08607 2.07949 2.91885 2.08662 2.08757 2.08275 2.08271 1.96403 1.94385 1.67437 1.88175 2.03354 1.96142 1.94030 2.12750 1.45530 1.79037 2.10032 1.86170 1.87285 1.52494 2.76432 2.02637 1.99272 1.96664 2.07533 2.02360 1.53118 2.12718 1.97788 2.12960 2.17420 1.62107 2.01098 1.97188 2.00195 1.96555 1.88525 1.96532 2.08132 2.23335 1.97277 2.15725 2.11874 2.05002 2.15307 2.06981 1.85778 1.94182 1.95460 1.91416 1.92469 1.87130 1.97210 1.95932 1.85606 1.91564 1.91579 1.83894 1.97583 1.87715 1.92669 1.91150 1.91109 1.85755 1.37269 -2.26580 2.16224 -0.61134 -2.79509 -0.15040 -2.00555 1.50406 -0.75554 1.88915 0.03400 -2.73958 -0.03987 2.03871 -2.06583 -2.11404 -0.03545 2.14319 1.98550 -2.21911 -0.04046 -0.90307 3.04702 2.72662 0.39353 1.03575 -1.29734 -0.03462 2.23604 -2.15344 0.11721 1.84344 -2.16908 -0.81046 2.25202 -2.85148 0.21100 1.32096 -1.89974 -2.62639 0.43610 0.74754 -2.45033 -3.10387 -0.01856 0.03425 -2.05182 2.06560 0.88526 -1.20081 2.91661 -2.19839 1.99873 -0.16703 2.76618 -0.65171 -0.28785 2.57745 2.89969 -0.39798 -0.33456 2.65095 0.91911 -1.16544 3.02377 -1.95305 2.24558 0.15160 0.22887 -1.94902 2.33170 -2.76432 1.34098 -0.66148 -0.98508 1.12898 -3.13441 1.11739 -3.05173 -1.03194 -3.10888 -0.99481 1.02498 0.43249 -1.66207 2.59040 2.63394 0.53937 -1.49133 -1.63592 2.55270 0.52199 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.90222 2.08255 2.07456 2.91746 2.83053 2.06390 3.36300 3.91098 2.07877 2.06683 2.77418 2.85222 2.06243 2.08697 2.07491 2.56061 2.54068 2.85402 2.06856 2.86984 2.06762 2.92677 2.08607 2.07949 2.91885 2.08662 2.08757 2.08275 2.08271 1.96403 1.94385 1.67437 1.88175 2.03354 1.96142 1.94030 2.12750 1.45530 1.79037 2.10032 1.86170 1.87285 1.52494 2.76432 2.02637 1.99272 1.96664 2.07533 2.02360 1.53118 2.12718 1.97788 2.12960 2.17420 1.62107 2.01098 1.97188 2.00195 1.96555 1.88525 1.96532 2.08132 2.23335 1.97277 2.15725 2.11874 2.05002 2.15307 2.06981 1.85778 1.94182 1.95460 1.91416 1.92469 1.87130 1.97210 1.95932 1.85606 1.91564 1.91579 1.83894 1.97583 1.87715 1.92669 1.91150 1.91109 1.85755 1.37269 -2.26580 2.16224 -0.61134 -2.79509 -0.15040 -2.00555 1.50406 -0.75554 1.88915 0.03400 -2.73958 -0.03987 2.03871 -2.06583 -2.11404 -0.03545 2.14319 1.98550 -2.21911 -0.04046 -0.90307 3.04702 2.72662 0.39353 1.03575 -1.29734 -0.03462 2.23604 -2.15344 0.11721 1.84344 -2.16908 -0.81047 2.25202 -2.85149 0.21100 1.32095 -1.89975 -2.62639 0.43609 0.74754 -2.45033 -3.10387 -0.01856 0.03425 -2.05182 2.06560 0.88526 -1.20081 2.91661 -2.19839 1.99873 -0.16703 2.76618 -0.65171 -0.28785 2.57745 2.89969 -0.39798 -0.33456 2.65095 0.91911 -1.16545 3.02377 -1.95305 2.24558 0.15160 0.22887 -1.94902 2.33170 -2.76432 1.34098 -0.66148 -0.98508 1.12898 -3.13441 1.11739 -3.05173 -1.03194 -3.10888 -0.99481 1.02498 0.43249 -1.66207 2.59040 2.63394 0.53937 -1.49133 -1.63592 2.55270 0.52199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.141901e-15 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 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 15 15 16 16 17 17 17 19 19 19 21 21 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.5358 1.102 1.0978 1.5439 1.4979 1.0922 1.7796 2.0696 1.1 1.0937 1.468 1.5093 1.0914 1.1044 1.098 1.355 1.3445 1.5103 1.0946 1.5187 1.0941 1.5488 1.1039 1.1004 1.5446 1.1042 1.1047 1.1021 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 15 14 14 17 14 14 19 15 15 15 21 21 22 16 16 16 21 21 24 17 17 17 19 19 26 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 16 17 18 18 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 19 26 27 26 27 27 112.5309 111.3745 95.9342 107.8163 116.5132 112.381 111.1712 121.8966 83.3824 102.5807 120.3396 106.6675 107.3063 87.3725 158.3841 116.1023 114.1747 112.68 118.9074 115.9435 87.7303 121.8784 113.3244 122.0173 124.5724 92.8805 115.2207 112.9806 114.7035 112.618 108.017 112.6044 119.2507 127.9617 113.0313 123.6011 121.3951 117.4577 123.3616 118.5912 106.4427 111.258 111.9903 109.6732 110.2767 107.2175 112.9928 112.2607 106.3446 109.7579 109.7668 105.3638 113.2067 107.5527 110.391 109.521 109.4975 106.4296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 5 5 8 8 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 2 2 16 16 2 2 15 15 14 14 14 18 18 18 14 14 14 20 20 20 15 15 15 22 22 22 23 23 23 16 16 16 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 15 16 15 16 15 16 10 13 10 13 1 11 12 1 11 12 1 11 12 17 18 17 18 19 20 19 20 21 22 23 21 22 23 21 24 25 21 24 25 19 26 27 19 26 27 19 26 27 17 26 27 17 26 27 17 26 78.6496 -129.821 123.8869 -35.0272 -160.1469 -8.6174 -114.9095 86.1763 -43.2894 108.2401 1.948 -156.9662 -2.2846 116.8094 -118.3632 -121.1254 -2.0313 122.796 113.7606 -127.1454 -2.3181 -51.7422 174.5816 156.2239 22.5477 59.3443 -74.3318 -1.9834 128.1157 -123.3832 6.7159 105.6216 -124.2793 -46.4361 129.0313 -163.378 12.0895 75.6852 -108.8473 -150.4811 24.9864 42.8308 -140.3936 -177.8389 -1.0633 1.9624 -117.5605 118.3504 50.7214 -68.8015 167.1094 -125.9582 114.5189 -9.5702 158.4905 -37.3401 -16.4925 147.6769 166.1403 -22.8026 -19.169 151.8881 52.661 -66.7751 173.249 -111.9017 128.6622 8.6863 13.1131 -111.6708 133.5967 -158.3837 76.8324 -37.9001 -56.4412 64.686 -179.5887 64.0215 -174.8513 -59.126 -178.1257 -56.9985 58.7268 24.7799 -95.2298 148.4192 150.9136 30.9039 -85.4472 -93.7313 146.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 234 A 234 387 245 41 41 595.3685900745 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0187923711 0.000000 1.535788 0.000000 1.102037 2.206852 0.000000 1.097810 2.189246 1.777640 0.000000 2.502759 1.497854 2.944926 3.437576 0.000000 2.776452 2.214396 2.822361 3.844037 1.100040 0.000000 3.484802 2.186678 3.954241 4.314573 1.093717 1.825959 0.000000 2.307391 1.092170 3.087376 2.519036 2.255899 3.160269 2.526661 0.000000 2.212637 1.779625 3.039851 2.947563 1.468033 2.219566 2.180872 2.348680 0.000000 1.543854 2.287442 2.262074 2.208926 2.487527 2.763529 3.476355 3.045220 1.509330 0.000000 2.248591 3.071026 2.506671 3.028246 2.891210 2.760824 3.911166 3.982572 2.211556 1.104379 0.000000 2.216462 3.060205 3.024542 2.390894 3.438421 3.836095 4.327206 3.558123 2.181366 1.097993 1.781952 0.000000 3.111232 2.531737 4.050375 3.615435 2.246141 3.131292 2.525878 2.685883 1.091391 2.310560 3.044932 2.558454 0.000000 2.833112 2.069602 2.747977 3.247461 2.881850 3.089076 3.210337 2.295396 3.781337 4.093052 4.642979 4.915561 4.533768 0.000000 3.127687 2.876648 2.931072 3.126550 4.022979 4.232416 4.466762 2.921243 4.630442 4.618786 5.220620 5.266250 5.367099 1.355016 0.000000 3.899673 2.968183 3.687361 4.495756 3.178774 3.148467 3.209630 3.249122 4.427763 4.946944 5.326954 5.888502 5.161382 1.344471 2.425891 0.000000 4.391975 4.247191 3.898745 4.433883 5.184942 5.163484 5.580950 4.382492 5.969270 5.882263 6.319144 6.586887 6.774656 2.391296 1.510280 2.814096 0.000000 3.161411 3.051045 3.221476 2.794660 4.427329 4.826208 4.888523 2.826636 4.726958 4.642473 5.396858 5.080223 5.331223 2.162399 1.094635 3.370494 2.280702 0.000000 5.218120 4.374996 4.900678 5.658932 4.688653 4.627541 4.614889 4.477959 5.920933 6.394477 6.774477 7.301049 6.613216 2.448843 2.919220 1.518656 2.582592 3.863799 0.000000 4.104326 3.130458 3.890245 4.901639 2.806097 2.554660 2.733416 3.603082 4.222113 4.860573 5.081985 5.884767 4.964840 2.150036 3.380126 1.094139 3.790138 4.301825 2.256948 0.000000 5.385170 4.824435 5.010052 5.554872 5.532470 5.545598 5.639473 4.815509 6.545474 6.777546 7.237163 7.561679 7.256632 2.767488 2.450275 2.554330 1.548779 3.234183 1.544588 3.533246 0.000000 4.423115 4.481405 3.689072 4.618883 5.233304 4.983736 5.737101 4.863300 6.070867 5.838418 6.085809 6.615245 6.988425 2.749252 2.169904 2.982998 1.103899 3.047404 2.863416 3.742850 2.183681 0.000000 5.004671 5.030419 4.531924 4.827387 6.113703 6.144930 6.546798 5.063575 6.752116 6.539951 7.017434 7.123970 7.522971 3.337346 2.176349 3.887240 1.100419 2.498430 3.529213 4.884710 2.188814 1.774442 0.000000 5.948589 4.897596 5.777339 6.368406 5.124931 5.196083 4.820651 4.817751 6.373471 7.046510 7.496611 7.928543 6.927207 3.147310 3.684921 2.189985 3.476076 4.481448 1.104191 2.752142 2.181302 3.911489 4.307301 0.000000 5.772847 5.048383 5.295032 6.321319 5.150696 4.861881 5.109202 5.325573 6.470942 6.876288 7.095059 7.851438 7.239229 3.207962 3.704213 2.114449 3.113336 4.733485 1.104695 2.444736 2.181792 3.025013 4.044956 1.756687 0.000000 5.717717 5.038018 5.526323 5.744788 5.874548 6.078984 5.881296 4.784827 6.784905 7.116798 7.713767 7.809103 7.367102 3.120521 2.688993 3.094948 2.154770 3.156965 2.176733 4.129361 1.102145 3.071744 2.471267 2.352222 3.030489 0.000000 6.337341 5.864523 5.848010 6.509831 6.503533 6.407524 6.609728 5.907997 7.563377 7.736196 8.118530 8.539718 8.310774 3.797423 3.424772 3.433177 2.191547 4.183879 2.176416 4.283903 1.102124 2.521104 2.526029 2.685578 2.348115 1.765368 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:1;2;5;9;10;14;15;16;17;19;21;3;4;6;7;8;11;12;13;18;20;22;23;24;25;26;27/rA:27nC0C0H0H0C0H0H0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9076,-1.1467,.2467;1.4385,.0977,-.5214;1.3194,-1.325,1.1614;1.8429,-2.0489,-.3754;1.9568,1.352,.1125;1.7729,1.4605,1.1916;1.7303,2.2636,-.4478;1.2245,.0684,-1.592;3.1356,.5997,-.3344;3.3634,-.6726,.445;3.6703,-.5219,1.4951;4.0984,-1.3342,-.0321;3.7387,.9211,-1.1853;-.6072,.076,-.2086;-1.1513,-1.1492,-.4058;-1.2153,1.1889,.238;-2.4806,-1.3242,.2893;-.8223,-1.8391,-1.1895;-2.7304,1.2424,.1494;-.6943,1.982,.7826;-3.3662,-.1326,-.1518;-2.3628,-1.3135,1.3868;-2.9627,-2.2768,.0227;-3.0802,1.9852,-.589;-3.0861,1.6123,1.1276;-3.5378,-.2295,-1.2362;-4.357,-.1926,.3272; 2.7072790 0.5885269 0.5120392 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -428.159138008756 -428.159138009 1 0.3934 4.229409344185e+02 -2.179634774743e+03 7.331849046128e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221098986 LenY= 3221038520 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. Fock matrices will be formed incrementally for 20 cycles. 0.3934 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111 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. 8124 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1531406372. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.88D-14 1.19D-09 XBig12= 2.38D+02 8.31D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.88D-14 1.19D-09 XBig12= 2.26D+01 7.50D-01. 81 vectors produced by pass 2 Test12= 1.88D-14 1.19D-09 XBig12= 8.71D-01 1.88D-01. 81 vectors produced by pass 3 Test12= 1.88D-14 1.19D-09 XBig12= 1.84D-02 2.28D-02. 81 vectors produced by pass 4 Test12= 1.88D-14 1.19D-09 XBig12= 1.90D-04 1.69D-03. 81 vectors produced by pass 5 Test12= 1.88D-14 1.19D-09 XBig12= 1.95D-06 1.65D-04. 81 vectors produced by pass 6 Test12= 1.88D-14 1.19D-09 XBig12= 1.79D-08 1.00D-05. 42 vectors produced by pass 7 Test12= 1.88D-14 1.19D-09 XBig12= 1.35D-10 1.10D-06. 4 vectors produced by pass 8 Test12= 1.88D-14 1.19D-09 XBig12= 1.01D-12 7.39D-08. 3 vectors produced by pass 9 Test12= 1.88D-14 1.19D-09 XBig12= 7.89D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 616 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.550 6.917 118.503 -3.425 5.083 89.252 194.519 9.565 137.889 -5.884 9.514 109.630 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 C C H H C H H H C C H H H C C C C H C H C H H H H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 -0.04578 -0.04090 0.00025 0.00079 0.00042 -0.00286 0.00021 -0.00969 -0.07979 0.02045 -0.00566 -0.00088 0.00446 -0.26387 0.08998 0.06746 -0.03166 -0.00847 -0.03255 -0.00804 0.03400 0.00520 -0.00047 0.00573 0.00571 -0.00013 0.00215 -25.73095 -22.98878 0.56931 1.76707 0.23411 -6.38127 0.46710 -21.65717 -44.84949 11.49224 -12.64556 -1.96105 9.97354 -148.32120 50.57505 37.91643 -17.79711 -18.93145 -18.29890 -17.97862 19.11127 11.62522 -1.05906 12.79941 12.76773 -0.29768 4.81535 -9.18144 -8.20297 0.20315 0.63053 0.08354 -2.27700 0.16667 -7.72782 -16.00341 4.10072 -4.51225 -0.69975 3.55881 -52.92469 18.04643 13.52953 -6.35045 -6.75521 -6.52950 -6.41522 6.81938 4.14817 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