Gaussian 16 GINC-N1929 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 26 27 153 (5D, 7F) def2SVP 48 48 48 48 48 48 48 48 48 C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] C1[X(C7H11)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.315,-1.4918,-1.0073;.6878,-.3111,-1.0129;1.7347,-.4959,.0463;.3866,-.1342,.6189;-.5934,-1.3304,.4949;.0678,.9176,-.4145;.1537,-2.4293,-1.2996;-1.1638,-1.3122,-1.6641;2.4867,.2831,.1002;2.1163,-1.495,.2224;-.2963,-2.1723,1.1164;-1.6138,-1.0557,.7526;-.9736,1.1251,-.6318;.7013,1.797,-.3933;1.4334,-.2235,-3.4572;.449,.011,-3.8274;2.1536,.5677,-3.3353;1.7698,-1.2472,-3.4642; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940561.1.pod_smp.q/Gau-24517.inp" -scrdir="/work/2940561.1.pod_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 1/5=1,10=4,11=1,18=20,26=3,38=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=-58,116=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=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 15 15 15 2 5 7 8 3 4 6 15 4 9 10 5 6 11 12 13 14 16 17 18 1.5491 1.5363 1.0881 1.0881 1.5007 1.6688 1.5008 2.557 1.5087 1.084 1.0839 1.5514 1.5086 1.0878 1.0878 1.0839 1.084 1.0776 1.0769 1.0776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 7 1 1 1 1 3 3 6 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 15 15 15 15 15 15 5 7 8 7 8 8 3 4 6 15 6 15 15 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 16 17 18 17 18 18 92.334 112.1364 112.1406 115.5424 115.5685 108.4317 110.8077 87.7333 110.8033 102.6122 96.174 118.3892 118.2683 115.5029 118.2773 115.3851 118.2861 114.211 87.3663 110.4396 95.5072 110.4482 92.5665 115.3358 115.3505 112.249 112.2648 108.4355 118.2735 115.5059 118.2855 115.3862 114.2105 93.9832 96.4301 93.7096 119.3358 119.3223 119.3423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 4 4 2 2 15 15 1 1 -1 -2 190.3455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9224 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 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 15 15 1 5 5 5 1 1 3 3 15 15 1 1 1 3 3 3 6 6 6 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 5 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 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 15 15 15 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 3 4 6 15 3 4 6 15 3 4 6 15 4 11 12 4 11 12 4 11 12 9 10 9 10 9 10 5 16 17 18 13 14 13 14 13 14 16 17 18 16 17 18 16 17 18 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 14 52.7536 -0.006 -52.7593 -179.9283 -66.0923 -118.8519 -171.6053 61.2257 171.6298 118.8702 66.1169 -61.0521 0.0064 -116.1339 116.1689 115.9479 -0.1924 -127.8896 -115.9471 127.9126 0.2154 179.1629 38.5789 -65.7961 153.6199 61.07 -79.5139 0.0059 63.497 -176.6995 -56.8697 -38.5805 -179.1624 -153.6251 65.793 79.422 -61.1599 63.1682 -176.6947 -56.5974 -174.5078 -54.3708 65.7266 -59.0769 61.0602 -178.8425 -179.4663 66.2977 -39.0377 -153.2737 -0.006 118.7544 -118.7871 -52.1921 66.5683 -170.9732 52.1828 170.9431 -66.5983 153.2671 -66.3046 39.0382 179.4666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 160 A 153 A 252 160 298.6938894261 18 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 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01102 0.00007 0.00291 0.00386 0.00502 0.01843 0.02001 0.02041 0.02440 0.02588 0.02934 0.02948 0.03325 0.03484 0.03724 0.03957 0.04004 0.04152 0.04182 0.04314 0.04622 0.04674 0.04951 0.05252 0.05611 0.06233 0.06511 0.07178 0.09281 0.13511 0.14752 0.16538 0.22224 0.24739 0.26682 0.27826 0.29928 0.36547 0.36722 0.36757 0.36855 0.37678 0.37736 0.38060 0.38117 0.39542 0.40220 0.40352 2.989744798e-09 0.00000000e+00 Linear search 1 2 0.00043036 0.00000026 0.00000025 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.91950 2.91018 2.07636 2.07636 2.83200 3.09024 2.83200 4.96084 2.84504 2.07045 2.06946 2.92444 2.84504 2.07597 2.07597 2.06946 2.07045 2.06024 2.05909 2.06025 1.59912 1.96444 1.96444 2.01949 2.01950 1.88601 1.94794 1.54393 1.94794 1.78120 1.69164 2.05165 2.05131 2.03055 2.06292 2.02962 2.06412 1.98572 1.53604 1.94115 1.68132 1.94115 1.60410 2.01540 2.01541 1.96679 1.96679 1.88555 2.06292 2.03055 2.06412 2.02962 1.98572 1.63839 1.67613 1.63858 2.08326 2.08338 2.08326 3.32512 3.14139 0.93584 0.00000 -0.93584 -3.14139 -1.13752 -2.07335 -3.00919 1.06845 3.00920 2.07336 1.13752 -1.06803 -0.00000 -2.03016 2.03016 2.02584 -0.00432 -2.22718 -2.02584 2.22718 0.00432 3.10919 0.65033 -1.13967 2.68466 1.06038 -1.39848 -0.00000 1.05210 -3.14036 -1.04958 -0.65033 -3.10918 -2.68466 1.13967 1.39823 -1.06062 1.04687 -3.14037 -1.04438 -3.09965 -1.00370 1.09228 -1.08960 1.00636 3.10234 -3.11728 1.14647 -0.65805 -2.67749 0.00000 2.07187 -2.07187 -0.92609 1.14578 -2.99796 0.92609 2.99796 -1.14579 2.67749 -1.14647 0.65805 3.11728 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00014 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00014 0.00011 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00016 -0.00001 0.00000 0.00002 -0.00016 -0.00002 -0.00000 0.00001 -0.00016 -0.00001 0.00000 0.00002 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00009 0.00011 -0.00000 -0.00135 -0.00133 -0.00135 -0.00003 -0.00001 -0.00000 0.00001 0.00008 0.00009 -0.00134 -0.00133 -0.00133 -0.00142 -0.00140 -0.00141 -0.00141 -0.00140 -0.00141 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00049 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00014 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00014 0.00011 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00016 -0.00001 0.00000 0.00002 -0.00016 -0.00002 -0.00000 0.00001 -0.00016 -0.00001 0.00000 0.00002 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00009 0.00011 -0.00000 -0.00135 -0.00133 -0.00135 -0.00003 -0.00001 -0.00000 0.00001 0.00008 0.00009 -0.00134 -0.00133 -0.00133 -0.00142 -0.00140 -0.00141 -0.00141 -0.00140 -0.00141 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 2.91950 2.91017 2.07637 2.07637 2.83200 3.09030 2.83200 4.96035 2.84504 2.07046 2.06946 2.92444 2.84504 2.07597 2.07597 2.06946 2.07046 2.06025 2.05910 2.06025 1.59913 1.96443 1.96443 2.01949 2.01949 1.88601 1.94793 1.54391 1.94793 1.78121 1.69163 2.05153 2.05145 2.03054 2.06292 2.02961 2.06412 1.98572 1.53603 1.94114 1.68131 1.94114 1.60411 2.01540 2.01540 1.96679 1.96679 1.88555 2.06292 2.03053 2.06413 2.02961 1.98572 1.63853 1.67623 1.63858 2.08324 2.08335 2.08324 3.32512 3.14154 0.93583 0.00000 -0.93582 -3.14154 -1.13753 -2.07336 -3.00918 1.06828 3.00919 2.07336 1.13754 -1.06818 -0.00000 -2.03017 2.03016 2.02584 -0.00432 -2.22719 -2.02585 2.22718 0.00431 3.10920 0.65036 -1.13968 2.68466 1.06047 -1.39837 -0.00000 1.05075 3.14150 -1.05094 -0.65036 -3.10920 -2.68466 1.13968 1.39831 -1.06053 1.04553 3.14149 -1.04572 -3.10107 -1.00511 1.09087 -1.09101 1.00495 3.10093 -3.11729 1.14648 -0.65807 -2.67749 0.00000 2.07188 -2.07187 -0.92607 1.14580 -2.99795 0.92608 2.99795 -1.14580 2.67749 -1.14648 0.65807 3.11729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002700 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES NO YES 3.588018e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 15 15 15 2 5 7 8 3 4 6 15 4 9 10 5 6 11 12 13 14 16 17 18 1.5449 1.54 1.0988 1.0988 1.4986 1.6353 1.4986 2.6252 1.5055 1.0956 1.0951 1.5475 1.5055 1.0986 1.0986 1.0951 1.0956 1.0902 1.0896 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 7 1 1 1 1 3 3 6 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 15 15 15 15 15 15 5 7 8 7 8 8 3 4 6 15 6 15 15 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 16 17 18 17 18 18 91.6228 112.5542 112.554 115.7082 115.7086 108.0604 111.6087 88.4604 111.6087 102.055 96.9237 117.5509 117.5314 116.3417 118.1967 116.2885 118.2654 113.7733 88.0085 111.2197 96.3326 111.2196 91.9083 115.4741 115.4742 112.689 112.689 108.0341 118.1967 116.3417 118.2654 116.2886 113.7733 93.8729 96.035 93.8838 119.3622 119.3686 119.3621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 4 2 15 1 -1 190.5154 -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 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 15 15 1 5 5 5 1 1 3 3 15 15 1 1 1 3 3 3 6 6 6 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 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 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 15 15 15 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 3 4 6 15 3 4 6 15 3 4 6 15 4 11 12 4 11 12 4 11 12 9 10 9 10 9 10 5 16 17 18 13 14 13 14 13 14 16 17 18 16 17 18 16 17 18 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 53.6195 0.0 -53.6195 -179.9881 -65.1748 -118.7943 -172.4139 61.2175 172.4144 118.7949 65.1753 -61.1933 0.0 -116.3198 116.3196 116.0722 -0.2475 -127.6081 -116.0723 127.608 0.2474 178.1433 37.2612 -65.2981 153.8199 60.7552 -80.1269 0.0 60.281 180.0709 -60.1366 -37.2612 -178.1431 -153.8199 65.2982 80.1129 -60.769 59.9812 180.0703 -59.8388 -177.597 -57.5079 62.583 -62.4292 57.6599 177.7508 -178.6071 65.6877 -37.7035 -153.4087 0.0 118.7095 -118.7096 -53.0609 65.6486 -171.7705 53.061 171.7704 -65.6487 153.4087 -65.6876 37.7034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0101318339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.315,-1.4919,-1.0073;.6878,-.3111,-1.0129;1.7347,-.4959,.0463;.3866,-.1342,.6189;-.5933,-1.3304,.4949;.0678,.9176,-.4145;.1537,-2.4293,-1.2996;-1.1637,-1.3122,-1.6641;2.4867,.283,.1002;2.1163,-1.495,.2224;-.2963,-2.1723,1.1164;-1.6138,-1.0557,.7526;-.9736,1.1251,-.6318;.7013,1.797,-.3933;1.4334,-.2235,-3.4572;.449,.011,-3.8274;2.1536,.5678,-3.3353;1.7698,-1.2472,-3.4642; 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4.1204833 2.0851819 1.8632256 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 0.7914 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. 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. 5323 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=285502901. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 1.18D-14 1.75D-09 XBig12= 1.84D-01 1.84D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.18D-14 1.75D-09 XBig12= 1.42D-02 4.00D-02. 51 vectors produced by pass 2 Test12= 1.18D-14 1.75D-09 XBig12= 8.42D-04 9.28D-03. 51 vectors produced by pass 3 Test12= 1.18D-14 1.75D-09 XBig12= 1.71D-05 6.97D-04. 51 vectors produced by pass 4 Test12= 1.18D-14 1.75D-09 XBig12= 1.25D-07 4.84D-05. 51 vectors produced by pass 5 Test12= 1.18D-14 1.75D-09 XBig12= 1.13D-09 4.36D-06. 51 vectors produced by pass 6 Test12= 1.18D-14 1.75D-09 XBig12= 9.94D-12 4.28D-07. 22 vectors produced by pass 7 Test12= 1.18D-14 1.75D-09 XBig12= 7.79D-14 3.88D-08. 3 vectors produced by pass 8 Test12= 1.18D-14 1.75D-09 XBig12= 5.59D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 382 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 102.998 8.354 74.647 -0.019 -0.010 73.943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.02353 0.02350 -0.00181 0.08045 -0.00998 -0.00180 -0.00019 -0.00018 0.00053 -0.00015 0.00033 0.00033 -0.00015 0.00053 0.20648 -0.01228 -0.01243 -0.01228 26.45566 26.42058 -2.03825 90.43796 -11.21726 -2.01830 -0.82779 -0.80406 2.35502 -0.67417 1.48670 1.48722 -0.68383 2.35341 232.11952 -54.89126 -55.57012 -54.88116 9.44004 9.42752 -0.72730 32.27051 -4.00260 -0.72018 -0.29538 -0.28691 0.84033 -0.24056 0.53049 0.53068 -0.24401 0.83975 82.82602 -19.58657 -19.82880 -19.58296 8.82466 8.81296 -0.67989 30.16686 -3.74168 -0.67323 -0.27612 -0.26820 0.78555 -0.22488 0.49591 0.49608 -0.22810 0.78501 77.42674 -18.30975 -18.53620 -18.30638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.009179 -0.174526 0.015781 0.158961 -0.009308 0.015933 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0.0297 0.6363 0.7709 0.3042 0.7289 -0.6134 0.9521 -0.2527 0.1719 -0.0045 2.0E-4 0.0043 -2.409 0.116 2.293 -0.86 0.041 0.818 -0.804 0.039 0.765 14 H 1 0.0018 -0.0035 1.0 -0.191 0.9816 0.0038 0.9816 0.191 -0.0011 -0.5001 -0.4997 0.9998 -67.112 -67.054 134.166 -23.947 -23.927 47.874 -22.386 -22.367 44.753 15 C 13 -0.165 0.8784 -0.4485 0.9858 0.1331 -0.102 0.0298 0.459 0.8879 -0.0681 -0.0053 0.0733 -36.309 -2.821 39.129 -12.956 -1.006 13.962 -12.111 -0.941 13.052 16 H 1 0.0122 -0.0561 0.9984 0.9498 0.3128 0.006 -0.3126 0.9482 0.0571 -0.0679 -0.0056 0.0736 -36.249 -3.009 39.258 -12.934 -1.074 14.008 -12.091 -1.004 13.095 17 H 1 -6.27018527e-02 2.48775877e-01 -4.16177665e-05 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 1 1 1 6 1 1 1 0.003944012 0.006157300 0.004715293 -0.001360069 -0.001518298 0.000083591 -0.008035578 0.001853770 -0.001256055 -0.000640886 -0.001860088 -0.003165702 0.005693070 0.005444735 -0.003963342 0.003057101 -0.007518200 0.001781760 0.002774960 -0.006266654 -0.002029098 -0.005618660 0.000852305 -0.004351532 0.006308500 0.005120146 0.000514606 0.003351898 -0.007116537 0.001284890 0.001566389 -0.005745468 0.004100320 -0.006854488 0.001414021 0.001762428 -0.007495621 0.002083665 -0.001715882 0.003950170 0.007097549 -0.000144284 -0.001781137 -0.000141735 0.006105691 -0.008140212 0.001994266 -0.003641452 0.006266828 0.006744039 0.000527963 0.003013723 -0.008594817 -0.000609195 0.008594817 0.004448148 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7770 0.7746 0.7769 0.7742 0.7736 0.7737 open 1 1 1 -272.881322098776 -272.881323920544 -0.000001821768 -272.881324022082 -0.000000101538 -272.881324023482 -0.000000001400 -272.881324023545 -0.000000000063 -272.881324023567 -0.000000000022 -272.881324023574 -0.000000000007 -272.881324023584 -0.000000000010 -272.881324023590 -0.000000000006 -272.881324023588 0.000000000002 -272.881324024 10 0.7737 2.695460067617e+02 -1.224769199222e+03 3.847674365763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147429214 LenY= 2147403173 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. 0.7737 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.01939 0.03021 -0.00155 0.05517 -0.00866 -0.00155 -0.00015 -0.00015 0.00046 -0.00013 0.00026 0.00026 -0.00013 0.00046 0.21701 -0.01274 -0.01290 -0.01274 21.80160 33.96215 -1.74119 62.01992 -9.73121 -1.73866 -0.65095 -0.65062 2.04850 -0.55925 1.16063 1.16067 -0.55993 2.04740 243.96100 -56.95004 -57.66896 -56.94913 7.77935 12.11854 -0.62130 22.13025 -3.47234 -0.62040 -0.23227 -0.23216 0.73096 -0.19955 0.41414 0.41415 -0.19980 0.73056 87.05135 -20.32119 -20.57772 -20.32087 7.27223 11.32855 -0.58080 20.68762 -3.24598 -0.57996 -0.21713 -0.21702 0.68331 -0.18655 0.38715 0.38716 -0.18677 0.68294 81.37663 -18.99649 -19.23629 -18.99619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.008069 -0.114874 0.013364 0.119040 -0.005507 0.013375 0.003685 0.003686 0.002996 0.001321 0.000441 0.000440 0.001322 0.002996 0.979899 -0.007406 0.001142 -0.007402 0.000179 0.058868 -0.005887 0.000170 0.005590 -0.005891 -0.001131 -0.001130 -0.000758 -0.003042 0.001893 0.001893 -0.003043 -0.000757 -0.464059 -0.031173 0.067866 -0.030866 -0.008248 0.056006 -0.007477 -0.119211 -0.000083 -0.007484 -0.002554 -0.002556 -0.002238 0.001721 -0.002334 -0.002334 0.001721 -0.002239 -0.515840 0.038579 -0.069008 0.038269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.005264 -0.005424 0.012043 0.166916 -0.002231 0.012051 -0.002857 -0.002858 0.000304 0.001426 -0.001836 -0.001836 0.001427 0.000304 0.277296 0.009166 -0.023627 0.009150 -0.000001 0.000030 0.002954 -0.000044 0.000002 -0.002965 0.001893 -0.001893 0.000275 0.001180 0.000742 -0.000742 -0.001181 -0.000276 0.000243 -0.003166 -0.000033 0.003197 -0.000003 0.000000 0.002546 -0.000031 -0.000000 -0.002551 -0.001559 0.001559 0.002439 -0.000510 -0.001821 0.001821 0.000510 -0.002439 0.000045 0.062294 0.000170 -0.062467 -0.0 3.0E-4 1.0 -0.4474 0.8943 -3.0E-4 0.8943 0.4474 -1.0E-4 -0.0082 -0.0025 0.0107 -1.107 -0.329 1.436 -0.395 -0.118 0.512 -0.369 -0.11 0.479 1 C 13 0.9995 0.0312 -2.0E-4 2.0E-4 2.0E-4 1.0 -0.0312 0.9995 -2.0E-4 -0.115 0.056 0.059 -15.438 7.515 7.922 -5.509 2.682 2.827 -5.149 2.507 2.643 2 C 13 -0.3931 0.8861 -0.2457 -0.2283 0.1648 0.9596 0.8907 0.4333 0.1375 -0.0119 -0.0077 0.0197 -1.602 -1.039 2.641 -0.571 -0.371 0.942 -0.534 -0.347 0.881 3 C 13 -0.0 3.0E-4 1.0 -0.5764 0.8171 -2.0E-4 0.8171 0.5764 -2.0E-4 -0.1192 -0.1176 0.2368 -15.997 -15.778 31.775 -5.708 -5.63 11.338 -5.336 -5.263 10.599 4 C 13 0.9818 0.19 -3.0E-4 2.0E-4 1.0E-4 1.0 -0.19 0.9818 -1.0E-4 -0.0059 -1.0E-4 0.006 -0.797 -0.011 0.808 -0.284 -0.004 0.288 -0.266 -0.004 0.27 5 C 13 -0.393 0.8861 0.2457 0.2286 -0.1647 0.9595 0.8907 0.4332 -0.1378 -0.0119 -0.0078 0.0197 -1.603 -1.04 2.643 -0.572 -0.371 0.943 -0.535 -0.347 0.882 6 C 13 -0.0125 0.5302 0.8478 0.5067 0.7343 -0.4517 0.862 -0.4239 0.2778 -0.0036 -0.0021 0.0057 -1.898 -1.143 3.041 -0.677 -0.408 1.085 -0.633 -0.381 1.014 7 H 1 0.0126 -0.5298 0.848 0.5067 0.7345 0.4514 0.862 -0.424 -0.2777 -0.0036 -0.0021 0.0057 -1.898 -1.144 3.042 -0.677 -0.408 1.085 -0.633 -0.381 1.015 8 H 1 -0.0057 -0.5954 0.8034 -0.1973 0.7883 0.5828 0.9803 0.1552 0.122 -0.004 0.001 0.0031 -2.159 0.517 1.642 -0.771 0.185 0.586 -0.72 0.172 0.548 9 H 1 -0.3097 0.9375 0.1585 -0.6572 -0.3316 0.6768 0.6871 0.1055 0.7189 -0.0036 8.0E-4 0.0028 -1.921 0.44 1.48 -0.685 0.157 0.528 -0.641 0.147 0.494 10 H 1 -0.0205 0.3413 0.9397 0.8581 0.4883 -0.1586 -0.513 0.8031 -0.3029 -0.003 -7.0E-4 0.0038 -1.607 -0.396 2.002 -0.573 -0.141 0.714 -0.536 -0.132 0.668 11 H 1 0.0207 -0.3412 0.9398 0.8581 0.4884 0.1584 -0.513 0.8032 0.3029 -0.003 -7.0E-4 0.0038 -1.607 -0.395 2.002 -0.573 -0.141 0.714 -0.536 -0.132 0.668 12 H 1 -0.3098 0.9375 -0.1587 0.657 0.3317 0.677 -0.6873 -0.1054 0.7187 -0.0036 8.0E-4 0.0028 -1.921 0.44 1.481 -0.686 0.157 0.529 -0.641 0.147 0.494 13 H 1 0.0058 0.5952 0.8036 -0.1977 0.7884 -0.5825 0.9802 0.1555 -0.1222 -0.004 0.001 0.0031 -2.16 0.517 1.643 -0.771 0.184 0.586 -0.72 0.172 0.548 14 H 1 -2.0E-4 -1.0E-4 1.0 -0.1823 0.9832 0.0 0.9832 0.1823 2.0E-4 -0.5158 -0.5155 1.0313 -69.221 -69.172 138.393 -24.7 -24.682 49.382 -23.09 -23.073 46.163 15 C 13 -0.1523 0.8537 -0.4981 0.9881 0.1196 -0.097 0.0232 0.5069 0.8617 -0.0692 -0.006 0.0751 -36.898 -3.193 40.091 -13.166 -1.139 14.305 -12.308 -1.065 13.373 16 H 1 1.0E-4 -0.0012 1.0 0.9529 0.3032 3.0E-4 -0.3032 0.9529 0.0012 -0.069 -0.0064 0.0754 -36.819 -3.403 40.222 -13.138 -1.214 14.352 -12.282 -1.135 13.417 17 H 1 PT3519.700S Tue Apr 23 17:14:34 2024 -10.31795 -10.31590 -10.31589 -10.31218 -10.30446 -10.30412 -10.29454 -1.04563 -0.84483 -0.78379 -0.76061 -0.73636 -0.65630 -0.58134 -0.57977 -0.55963 -0.49213 -0.48978 -0.48327 -0.47935 -0.46694 -0.46432 -0.45324 -0.39551 -0.38734 -0.32195 -0.25254 0.10769 0.13158 0.16226 0.16370 0.16930 0.19131 0.20373 0.21051 0.22213 0.23903 0.25078 0.25091 0.25826 0.26493 0.30736 0.31043 0.33063 0.35259 0.39536 0.45854 0.48491 0.49896 0.50474 0.55465 0.56218 0.57583 0.59158 0.60907 0.63807 0.65150 0.65908 0.70593 0.71419 0.71607 0.72030 0.72867 0.73697 0.73745 0.74713 0.75817 0.76472 0.77710 0.78180 0.79392 0.79857 0.80033 0.80527 0.81401 0.85327 0.87555 0.91098 0.96054 0.97073 1.03538 1.06040 1.15810 1.22572 1.25863 1.29910 1.32934 1.34694 1.41119 1.43442 1.51470 1.55215 1.57427 1.58826 1.65803 1.66289 1.68829 1.71301 1.73247 1.75352 1.75879 1.81002 1.81028 1.82456 1.84621 1.87768 1.87916 1.89445 1.89712 1.90718 1.91817 1.93525 1.96614 1.99495 2.02923 2.04452 2.09358 2.11241 2.12518 2.14167 2.17260 2.24897 2.25017 2.25150 2.29296 2.30936 2.33615 2.39015 2.39114 2.43270 2.44681 2.46779 2.51080 2.58742 2.59795 2.61385 2.69789 2.72205 2.75947 2.89459 2.89932 2.90765 2.93407 2.94390 2.95928 2.97591 3.00424 3.00702 3.01465 3.02590 3.09982 3.16423 3.17017 -10.31894 -10.31581 -10.31580 -10.30951 -10.30433 -10.30418 -10.28295 -1.04380 -0.84440 -0.78315 -0.74080 -0.71359 -0.65549 -0.57944 -0.57872 -0.55939 -0.48804 -0.47937 -0.47873 -0.47427 -0.46477 -0.46130 -0.45284 -0.39416 -0.38618 -0.28649 0.02374 0.12556 0.13645 0.16407 0.16669 0.17090 0.19173 0.20395 0.21506 0.22469 0.24215 0.25342 0.25399 0.25880 0.26725 0.30903 0.31143 0.33065 0.35424 0.39612 0.45860 0.48530 0.50005 0.50538 0.56148 0.57787 0.58396 0.60623 0.61024 0.64296 0.65168 0.67312 0.70791 0.71512 0.71761 0.72387 0.72899 0.73907 0.74160 0.74981 0.76582 0.76923 0.77765 0.78466 0.79863 0.80305 0.80526 0.80928 0.81866 0.86007 0.88118 0.91232 0.96126 0.97477 1.03744 1.06224 1.16185 1.22624 1.26791 1.30019 1.34686 1.36502 1.41517 1.43667 1.51601 1.55359 1.57267 1.58942 1.65856 1.66482 1.68901 1.71421 1.73358 1.75565 1.76006 1.81051 1.81176 1.82684 1.84667 1.87937 1.87972 1.89721 1.90720 1.91134 1.92881 1.93559 1.96662 2.02994 2.03410 2.04823 2.09377 2.11620 2.12648 2.14427 2.17325 2.25223 2.27732 2.27795 2.29407 2.31023 2.33662 2.41721 2.41790 2.43316 2.44746 2.46958 2.51140 2.58805 2.59853 2.61460 2.69895 2.72275 2.76021 2.89495 2.90124 2.91207 2.93426 2.96036 2.96055 2.97592 3.01599 3.01949 3.02194 3.02664 3.10008 3.16458 3.17029 2-A. -6.90860192e-02 2.52134042e-01 -1.80546765e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1756 0.6409 -0.0000 0.6645 -49.3853 -43.6825 -41.5141 -2.6326 0.0010 0.0004 -4.5247 1.1782 3.3465 -2.6326 0.0010 0.0004 -8.0448 -1.7570 0.0026 4.9040 3.6090 -0.0026 -0.8944 1.9656 -0.0032 -0.0008 -699.7554 -272.5315 -183.1106 -21.8789 -0.0041 -8.4657 -0.0009 0.0115 0.0020 -155.9963 -135.0020 -75.2111 0.0025 -0.0067 -0.4279 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -272.881324 0.773664 0. 0.750184 3.217E-9 2.14E-6 1.9706434,1.8818584,-3.8525018,-0.2814616,1.0063502,-0.8618342 C01 [X(C7H11)] -0.1647083 -0.2012317 -0.0268595 -0.000000894 -0.000000254 0.000001935 -0.000002348 0.000001648 0.000011548 -0.000000186 -0.000000008 -0.000000752 0.000001582 -0.000000124 -0.000006642 -0.000000236 -0.000000828 -0.000002699 0.000000115 -0.000001108 0.000000624 0.000000546 -0.000000644 -0.000000514 -0.000000639 0.000000226 -0.000000669 0.000000631 0.000000940 0.000000273 0.000000487 -0.000000859 0.000000101 0.000000288 -0.000000610 0.000000473 -0.000000699 0.000000216 0.000000147 -0.000000903 0.000000276 -0.000000203 0.000000791 0.000000810 0.000000298 0.000001450 -0.000000447 -0.000005054 -0.000000981 0.000000344 -0.000000534 0.000000734 0.000001785 0.000000447 0.000000263 -0.000001363 0.000001221 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3235,-1.4898,-.9996;.6785,-.314,-.9862;1.7376,-.5033,.0571;.3864,-.141,.6135;-.6,-1.3287,.5068;.0687,.9241,-.402;.1435,-2.4381,-1.2997;-1.1795,-1.3065,-1.6636;2.5093,.2726,.1128;2.1162,-1.5158,.2323;-.3066,-2.1809,1.1349;-1.6292,-1.0498,.7711;-.9834,1.1352,-.6202;.7038,1.8167,-.3838;1.4476,-.2205,-3.4944;.4417,-.038,-3.8731;2.133,.6178,-3.3729;1.8407,-1.2374,-3.4891; Gaussian 16 GINC-N1929 HUILINGS Title Card Required ES64L-G16RevA.03 48 C1[X(C7H11)] 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.3235,-1.4898,-.9996;.6785,-.314,-.9862;1.7376,-.5033,.0571;.3864,-.141,.6135;-.6,-1.3287,.5068;.0687,.9241,-.402;.1435,-2.4381,-1.2997;-1.1795,-1.3065,-1.6636;2.5093,.2726,.1128;2.1162,-1.5158,.2323;-.3066,-2.1809,1.1349;-1.6292,-1.0498,.7711;-.9834,1.1352,-.6202;.7038,1.8167,-.3838;1.4476,-.2205,-3.4944;.4417,-.038,-3.8731;2.133,.6178,-3.3729;1.8407,-1.2374,-3.4891; Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940561.1.pod_smp.q/Gau-24518.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 15 15 15 2 5 7 8 3 4 6 15 4 9 10 5 6 11 12 13 14 16 17 18 1.5449 1.54 1.0988 1.0988 1.4986 1.6353 1.4986 2.6252 1.5055 1.0956 1.0951 1.5475 1.5055 1.0986 1.0986 1.0951 1.0956 1.0902 1.0896 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 7 1 1 1 1 3 3 6 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 15 15 15 15 15 15 5 7 8 7 8 8 3 4 6 15 6 15 15 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 16 17 18 17 18 18 91.6228 112.5542 112.554 115.7082 115.7086 108.0604 111.6087 88.4604 111.6087 102.055 96.9237 117.5509 117.5314 116.3417 118.1967 116.2885 118.2654 113.7733 88.0085 111.2197 96.3326 111.2196 91.9083 115.4741 115.4742 112.689 112.689 108.0341 118.1967 116.3417 118.2654 116.2886 113.7733 93.8729 96.035 93.8838 119.3622 119.3686 119.3621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 4 4 2 2 15 15 1 1 -1 -2 190.5154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9882 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 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 15 15 1 5 5 5 1 1 3 3 15 15 1 1 1 3 3 3 6 6 6 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 5 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 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 15 15 15 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 3 4 6 15 3 4 6 15 3 4 6 15 4 11 12 4 11 12 4 11 12 9 10 9 10 9 10 5 16 17 18 13 14 13 14 13 14 16 17 18 16 17 18 16 17 18 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 14 53.6195 0.0 -53.6195 -179.9881 -65.1748 -118.7943 -172.4139 61.2175 172.4144 118.7949 65.1753 -61.1933 0.0 -116.3198 116.3196 116.0722 -0.2475 -127.6081 -116.0723 127.608 0.2474 178.1433 37.2612 -65.2981 153.8199 60.7552 -80.1269 0.0 60.281 -179.9291 -60.1366 -37.2612 -178.1431 -153.8199 65.2982 80.1129 -60.769 59.9812 -179.9297 -59.8388 -177.597 -57.5079 62.583 -62.4292 57.6599 177.7508 -178.6071 65.6877 -37.7035 -153.4087 0.0 118.7095 -118.7096 -53.0609 65.6486 -171.7705 53.061 171.7704 -65.6487 153.4087 -65.6876 37.7034 178.6071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00856 0.00006 0.00273 0.00367 0.00403 0.01501 0.01548 0.01812 0.02425 0.02595 0.02792 0.02876 0.03258 0.03435 0.03694 0.03915 0.03930 0.03937 0.04062 0.04075 0.04313 0.04623 0.04825 0.05154 0.05600 0.06209 0.06528 0.07121 0.09206 0.13384 0.14799 0.16730 0.22321 0.24606 0.26953 0.28260 0.29997 0.34328 0.34527 0.34658 0.34763 0.35292 0.35344 0.35749 0.35879 0.37056 0.37535 0.37619 R8 A35 R6 A34 A36 1 -0.91347 0.16149 0.15617 0.15595 0.15584 A10 D32 D23 D49 D62 Angle between quadratic step and forces= 91.38 degrees. 1 2 0.00046920 0.00000030 0.00000029 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.91950 2.91018 2.07636 2.07636 2.83200 3.09024 2.83200 4.96084 2.84504 2.07045 2.06946 2.92444 2.84504 2.07597 2.07597 2.06946 2.07045 2.06024 2.05909 2.06025 1.59912 1.96444 1.96444 2.01949 2.01950 1.88601 1.94794 1.54393 1.94794 1.78120 1.69164 2.05165 2.05131 2.03055 2.06292 2.02962 2.06412 1.98572 1.53604 1.94115 1.68132 1.94115 1.60410 2.01540 2.01541 1.96679 1.96679 1.88555 2.06292 2.03055 2.06412 2.02962 1.98572 1.63839 1.67613 1.63858 2.08326 2.08338 2.08326 3.32512 3.14139 0.93584 0.00000 -0.93584 -3.14139 -1.13752 -2.07335 -3.00919 1.06845 3.00920 2.07336 1.13752 -1.06803 -0.00000 -2.03016 2.03016 2.02584 -0.00432 -2.22718 -2.02584 2.22718 0.00432 3.10919 0.65033 -1.13967 2.68466 1.06038 -1.39848 -0.00000 1.05210 -3.14036 -1.04958 -0.65033 -3.10918 -2.68466 1.13967 1.39823 -1.06062 1.04687 -3.14037 -1.04438 -3.09965 -1.00370 1.09228 -1.08960 1.00636 3.10234 -3.11728 1.14647 -0.65805 -2.67749 0.00000 2.07187 -2.07187 -0.92609 1.14578 -2.99796 0.92609 2.99796 -1.14579 2.67749 -1.14647 0.65805 3.11728 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00018 0.00014 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00022 -0.00002 -0.00000 0.00002 -0.00022 -0.00003 -0.00001 0.00001 -0.00023 -0.00002 -0.00000 0.00002 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00013 0.00015 0.00000 -0.00144 -0.00142 -0.00145 -0.00003 -0.00002 -0.00000 0.00001 0.00010 0.00012 -0.00143 -0.00141 -0.00142 -0.00154 -0.00152 -0.00153 -0.00153 -0.00151 -0.00152 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00062 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00016 0.00020 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00018 0.00014 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00022 -0.00002 -0.00000 0.00002 -0.00022 -0.00003 -0.00001 0.00001 -0.00023 -0.00002 -0.00000 0.00002 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00013 0.00015 0.00000 -0.00144 -0.00142 -0.00145 -0.00003 -0.00002 -0.00000 0.00001 0.00010 0.00012 -0.00143 -0.00141 -0.00142 -0.00154 -0.00152 -0.00153 -0.00153 -0.00151 -0.00152 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00001 2.91951 2.91017 2.07637 2.07637 2.83200 3.09031 2.83200 4.96022 2.84504 2.07046 2.06946 2.92444 2.84504 2.07597 2.07597 2.06946 2.07046 2.06025 2.05910 2.06025 1.59913 1.96443 1.96443 2.01949 2.01949 1.88601 1.94792 1.54391 1.94792 1.78120 1.69162 2.05149 2.05151 2.03053 2.06293 2.02961 2.06413 1.98572 1.53603 1.94114 1.68131 1.94114 1.60411 2.01540 2.01540 1.96679 1.96679 1.88555 2.06293 2.03053 2.06413 2.02961 1.98572 1.63857 1.67627 1.63857 2.08323 2.08335 2.08323 3.32511 3.14160 0.93582 -0.00000 -0.93582 3.14158 -1.13754 -2.07336 -3.00918 1.06822 3.00918 2.07336 1.13754 -1.06824 0.00000 -2.03016 2.03016 2.02584 -0.00432 -2.22718 -2.02584 2.22718 0.00432 3.10920 0.65037 -1.13968 2.68467 1.06051 -1.39833 0.00000 1.05066 3.14141 -1.05103 -0.65037 -3.10920 -2.68467 1.13968 1.39834 -1.06050 1.04544 3.14141 -1.04581 -3.10119 -1.00522 1.09075 -1.09113 1.00484 3.10082 -3.11729 1.14648 -0.65807 -2.67749 -0.00000 2.07187 -2.07188 -0.92607 1.14580 -2.99795 0.92607 2.99795 -1.14580 2.67749 -1.14648 0.65808 3.11729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002950 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES NO YES 5.293164e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 15 15 15 2 5 7 8 3 4 6 15 4 9 10 5 6 11 12 13 14 16 17 18 1.5449 1.54 1.0988 1.0988 1.4986 1.6353 1.4986 2.6252 1.5055 1.0956 1.0951 1.5475 1.5055 1.0986 1.0986 1.0951 1.0956 1.0902 1.0896 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 7 1 1 1 1 3 3 6 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 15 15 15 15 15 15 5 7 8 7 8 8 3 4 6 15 6 15 15 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 16 17 18 17 18 18 91.6228 112.5542 112.554 115.7082 115.7086 108.0604 111.6087 88.4604 111.6087 102.055 96.9237 117.5509 117.5314 116.3417 118.1967 116.2885 118.2654 113.7733 88.0085 111.2197 96.3326 111.2196 91.9083 115.4741 115.4742 112.689 112.689 108.0341 118.1967 116.3417 118.2654 116.2886 113.7733 93.8729 96.035 93.8838 119.3622 119.3686 119.3621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 4 2 15 1 -1 190.5154 -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 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 15 15 1 5 5 5 1 1 3 3 15 15 1 1 1 3 3 3 6 6 6 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 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 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 4 15 15 15 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 3 4 6 15 3 4 6 15 3 4 6 15 4 11 12 4 11 12 4 11 12 9 10 9 10 9 10 5 16 17 18 13 14 13 14 13 14 16 17 18 16 17 18 16 17 18 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 53.6195 0.0 -53.6195 180.0119 -65.1748 -118.7943 -172.4139 61.2175 172.4144 118.7949 65.1753 -61.1933 0.0 -116.3198 116.3196 116.0722 -0.2475 -127.6081 -116.0723 127.608 0.2474 178.1433 37.2612 -65.2981 153.8199 60.7552 -80.1269 0.0 60.281 180.0709 -60.1366 -37.2612 -178.1431 -153.8199 65.2982 80.1129 -60.769 59.9812 180.0703 -59.8388 -177.597 -57.5079 62.583 -62.4292 57.6599 177.7508 -178.6071 65.6877 -37.7035 -153.4087 0.0 118.7095 -118.7096 -53.0609 65.6486 -171.7705 53.061 171.7704 -65.6487 153.4087 -65.6876 37.7034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 160 A 153 A 153 252 160 27 26 297.5844609407 18 18 18 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 -0.0100290808 0.000000 1.544934 0.000000 2.517537 1.498630 0.000000 2.219285 1.635287 1.505529 0.000000 1.540000 2.212053 2.519543 1.547548 0.000000 2.517536 1.498629 2.243491 1.505530 2.519542 0.000000 1.098764 2.212757 2.850517 2.999269 2.246531 3.480738 0.000000 1.098764 2.212755 3.480739 2.999272 2.246537 2.850518 1.778518 0.000000 3.516803 2.214375 1.095637 2.219943 3.519464 2.577907 3.865166 4.388183 0.000000 2.733181 2.235187 1.095111 2.242189 2.736429 3.247691 2.662540 3.807873 1.834951 0.000000 2.243592 2.992453 2.855735 2.216588 1.098556 3.484808 2.489127 3.059050 3.872123 2.669655 0.000000 2.243593 2.992453 3.484809 2.216588 1.098557 2.855734 3.059048 2.489137 4.394137 3.812504 1.777886 0.000000 2.733179 2.235186 3.247691 2.242189 2.736427 1.095111 3.807872 2.662541 3.671560 4.166822 3.812502 2.669652 0.000000 3.516803 2.214374 2.577908 2.219945 3.519464 1.095637 4.388184 3.865165 2.427105 3.671561 4.394139 3.872122 1.834951 0.000000 3.312457 2.625163 3.574457 4.243494 4.629317 3.574124 3.381619 3.381332 3.792365 4.001643 5.324555 5.324379 4.001089 3.792022 0.000000 3.309193 2.909763 4.164381 4.488146 4.683472 3.621259 3.531568 3.019893 4.500980 4.673583 5.498382 5.184712 3.740147 3.960325 1.090234 0.000000 4.013647 2.946224 3.630083 4.417874 5.129353 3.630591 4.194638 4.194980 3.522889 4.189277 5.839920 5.840171 4.190095 3.523454 1.089626 1.881718 0.000000 3.308313 2.909949 3.622771 4.488637 4.683184 4.164347 3.019187 3.529688 3.962392 3.741938 5.184780 5.497638 4.672782 4.501445 1.090235 1.882307 1.881718 0.000000 C7H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;15;7;8;9;10;11;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.2576,1.3101,-.0002;.2921,-.1337,-.0001;-.2841,-.9436,-1.1217;-1.2513,-.6743,.0002;-1.7117,.8032,.0001;-.2837,-.9435,1.1218;.0491,1.8778,-.8895;.0494,1.8779,.889;.0779,-1.9737,-1.2135;-.4543,-.4482,-2.0834;-2.3028,1.0628,-.8887;-2.3025,1.0629,.8891;-.4537,-.4479,2.0834;.0783,-1.9735,1.2136;2.8865,.2673,0;2.8761,.8163,.9418;3.1652,-.7861,-.0014;2.876,.8186,-.9405; 4.1204833 2.0851819 1.8632256 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 open 1 1 1 -272.881324023589 -272.881324024 1 0.7737 2.695460069122e+02 -1.224769198852e+03 3.847674360567e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147429214 LenY= 2147403173 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. 0.7737 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111 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. 5330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=285502908. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.18D-14 1.75D-09 XBig12= 9.61D+01 5.48D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.18D-14 1.75D-09 XBig12= 2.74D+01 1.77D+00. 54 vectors produced by pass 2 Test12= 1.18D-14 1.75D-09 XBig12= 8.24D-01 2.85D-01. 54 vectors produced by pass 3 Test12= 1.18D-14 1.75D-09 XBig12= 1.78D-02 2.68D-02. 54 vectors produced by pass 4 Test12= 1.18D-14 1.75D-09 XBig12= 2.73D-04 2.89D-03. 54 vectors produced by pass 5 Test12= 1.18D-14 1.75D-09 XBig12= 2.60D-06 2.51D-04. 54 vectors produced by pass 6 Test12= 1.18D-14 1.75D-09 XBig12= 2.38D-08 1.83D-05. 24 vectors produced by pass 7 Test12= 1.18D-14 1.75D-09 XBig12= 1.36D-10 1.36D-06. 4 vectors produced by pass 8 Test12= 1.18D-14 1.75D-09 XBig12= 9.03D-13 1.70D-07. 1 vectors produced by pass 9 Test12= 1.18D-14 1.75D-09 XBig12= 7.53D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 407 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.600 2.489 69.169 -0.001 -0.000 67.328 97.728 6.859 74.964 -0.003 -0.001 75.107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.01939 0.03021 -0.00155 0.05517 -0.00866 -0.00155 -0.00015 -0.00015 0.00046 -0.00013 0.00026 0.00026 -0.00013 0.00046 0.21701 -0.01274 -0.01290 -0.01274 21.80161 33.96207 -1.74119 62.01994 -9.73122 -1.73865 -0.65095 -0.65062 2.04850 -0.55925 1.16064 1.16067 -0.55993 2.04740 243.96103 -56.95005 -57.66897 -56.94915 7.77936 12.11851 -0.62130 22.13026 -3.47234 -0.62039 -0.23228 -0.23216 0.73096 -0.19955 0.41414 0.41415 -0.19980 0.73056 87.05136 -20.32119 -20.57772 -20.32087 7.27224 11.32853 -0.58080 20.68763 -3.24599 -0.57995 -0.21713 -0.21702 0.68331 -0.18655 0.38715 0.38716 -0.18677 0.68294 81.37664 -18.99649 -19.23630 -18.99619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.008069 -0.114874 0.013364 0.119040 -0.005507 0.013375 0.003685 0.003686 0.002996 0.001321 0.000441 0.000440 0.001322 0.002996 0.979899 -0.007406 0.001142 -0.007402 0.000179 0.058868 -0.005887 0.000170 0.005590 -0.005891 -0.001131 -0.001130 -0.000758 -0.003042 0.001893 0.001893 -0.003043 -0.000757 -0.464059 -0.031173 0.067866 -0.030866 -0.008248 0.056006 -0.007477 -0.119211 -0.000083 -0.007484 -0.002554 -0.002556 -0.002238 0.001721 -0.002334 -0.002334 0.001721 -0.002239 -0.515840 0.038579 -0.069008 0.038269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 0.005264 -0.005424 0.012043 0.166916 -0.002231 0.012051 -0.002857 -0.002858 0.000304 0.001426 -0.001836 -0.001836 0.001427 0.000304 0.277296 0.009166 -0.023627 0.009150 -0.000001 0.000030 0.002954 -0.000044 0.000002 -0.002965 0.001893 -0.001893 0.000275 0.001180 0.000742 -0.000742 -0.001181 -0.000276 0.000243 -0.003166 -0.000033 0.003197 -0.000003 0.000000 0.002546 -0.000031 -0.000000 -0.002551 -0.001559 0.001559 0.002439 -0.000510 -0.001821 0.001821 0.000510 -0.002439 0.000045 0.062294 0.000170 -0.062467 -0.0 3.0E-4 1.0 -0.4474 0.8943 -3.0E-4 0.8943 0.4474 -1.0E-4 -0.0082 -0.0025 0.0107 -1.107 -0.329 1.436 -0.395 -0.118 0.512 -0.369 -0.11 0.479 1 C 13 0.9995 0.0312 -2.0E-4 2.0E-4 2.0E-4 1.0 -0.0312 0.9995 -2.0E-4 -0.115 0.056 0.059 -15.438 7.515 7.922 -5.509 2.682 2.827 -5.149 2.507 2.643 2 C 13 -0.3931 0.8861 -0.2457 -0.2283 0.1648 0.9596 0.8907 0.4333 0.1375 -0.0119 -0.0077 0.0197 -1.602 -1.039 2.641 -0.571 -0.371 0.942 -0.534 -0.347 0.881 3 C 13 -0.0 3.0E-4 1.0 -0.5764 0.8171 -2.0E-4 0.8171 0.5764 -2.0E-4 -0.1192 -0.1176 0.2368 -15.997 -15.778 31.775 -5.708 -5.63 11.338 -5.336 -5.263 10.599 4 C 13 0.9818 0.19 -3.0E-4 2.0E-4 1.0E-4 1.0 -0.19 0.9818 -1.0E-4 -0.0059 -1.0E-4 0.006 -0.797 -0.011 0.808 -0.284 -0.004 0.288 -0.266 -0.004 0.27 5 C 13 -0.393 0.8861 0.2457 0.2286 -0.1647 0.9595 0.8907 0.4332 -0.1378 -0.0119 -0.0078 0.0197 -1.603 -1.04 2.643 -0.572 -0.371 0.943 -0.535 -0.347 0.882 6 C 13 -0.0125 0.5302 0.8478 0.5067 0.7343 -0.4517 0.862 -0.4239 0.2778 -0.0036 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