Gaussian 16 GINC-N1835 HUILINGS Title Card Required ES64L-G16RevA.03 6-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 19 19 110 (5D, 7F) def2SVP 33 33 C1[X(C5H8)] C1[X(C5H8)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 60.0535 0 1 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:1.0134,-.7783,.1366;-.4087,-.7619,-.4239;1.1404,-1.2783,1.1106;1.748,-1.1935,-.5671;-1.3189,.0003,.4912;-1.1414,.0009,1.5738;-2.3747,-.0003,.2089;-.799,-1.4453,-1.1817;-.4089,.7611,-.4246;1.0129,.7787,.1364;1.1385,1.2783,1.1108;1.7479,1.1946,-.5663;-.7981,1.4441,-1.1836; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2058202.1.pod_smp.q/Gau-24991.inp" -scrdir="/work/2058202.1.pod_smp.q/" nproc=8 mem=16GB chk=housane.chk #p opt freq wb97xd def2svp 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 12 12 1 1 12 1 1 1 12 12 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 0 0 1 1 0 1 1 1 0 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 (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 1 1 1 1 2 2 2 5 5 5 9 9 10 10 2 3 4 10 5 8 9 6 7 9 10 13 11 12 1.5286 1.1022 1.0987 1.557 1.4989 1.0926 1.523 1.097 1.0929 1.4985 1.5286 1.0926 1.1022 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 5 8 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 3 4 10 4 10 10 5 8 9 8 9 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 115.8593 113.0321 89.3653 108.5082 116.9841 112.2122 110.2757 125.4468 90.6326 121.6386 128.6946 120.299 115.3876 114.2766 120.2996 115.4088 90.6403 128.7098 110.2657 121.7062 125.3831 89.3618 116.9503 112.2358 115.8271 113.0695 108.517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 8 8 6 6 7 7 2 2 2 5 5 5 13 13 13 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 5 5 5 5 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 8 9 5 8 9 5 8 9 9 11 12 9 11 12 9 11 12 6 7 6 7 10 13 10 13 10 13 10 13 1 11 12 1 11 12 1 11 12 62.4838 -99.2177 119.949 -171.4032 26.8954 -113.9379 -57.4432 140.8554 0.0221 -0.022 118.866 -114.7809 -118.9584 -0.0703 126.2827 114.6934 -126.4186 -0.0656 -31.9577 -175.5096 130.559 -12.9929 -0.0225 138.6593 -138.7816 -0.0999 31.9285 -130.5548 175.5157 13.0325 0.0221 -119.8557 114.013 57.5187 -62.3591 171.5096 -140.7862 99.336 -26.7953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 115 A 110 A 181 115 176.0482543638 13 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. local minimum Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00609 0.01721 0.01738 0.03146 0.03262 0.03452 0.03762 0.04860 0.04876 0.05486 0.05605 0.05985 0.06448 0.07955 0.08486 0.10235 0.11074 0.16497 0.17569 0.22402 0.22960 0.26287 0.27257 0.29555 0.31510 0.33441 0.33442 0.33824 0.33831 0.34012 0.34485 0.34509 0.34518 Linear search 1 2 0.00032595 0.00000008 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.88864 2.08281 2.07628 2.94225 2.83253 2.06465 2.87808 2.07310 2.06519 2.83184 2.88854 2.06479 2.08284 2.07617 2.02213 1.97278 1.55972 1.89382 2.04176 1.95847 1.92467 2.18946 1.58184 2.12299 2.24614 2.09961 2.01389 1.99450 2.09962 2.01426 1.58197 2.24641 1.92450 2.12417 2.18835 1.55966 2.04117 1.95888 2.02156 1.97344 1.89398 1.09055 -1.73167 2.09351 -2.99155 0.46941 -1.98859 -1.00257 2.45839 0.00038 -0.00038 2.07460 -2.00330 -2.07622 -0.00123 2.20405 2.00178 -2.20642 -0.00114 -0.55777 -3.06322 2.27868 -0.22677 -0.00039 2.42006 -2.42220 -0.00174 0.55726 -2.27861 3.06333 0.22746 0.00038 -2.09188 1.98990 1.00389 -1.08837 2.99341 -2.45718 1.73374 -0.46767 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00000 0.00009 -0.00001 0.00001 0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00006 0.00004 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00017 -0.00022 -0.00000 0.00040 -0.00002 0.00002 0.00022 0.00019 -0.00013 -0.00002 0.00004 -0.00022 0.00001 0.00004 0.00011 -0.00006 0.00010 -0.00020 -0.00033 0.00003 0.00055 -0.00003 -0.00006 0.00003 0.00010 -0.00013 -0.00010 -0.00023 -0.00008 -0.00012 -0.00000 0.00026 0.00015 0.00017 -0.00002 -0.00004 -0.00024 -0.00001 -0.00053 -0.00073 -0.00042 -0.00055 -0.00075 -0.00044 -0.00042 -0.00062 -0.00031 0.00031 0.00040 0.00051 0.00055 0.00064 0.00075 0.00036 0.00044 0.00055 0.00026 0.00012 0.00027 0.00012 0.00032 0.00038 0.00083 0.00089 0.00035 -0.00014 0.00018 -0.00031 -0.00031 -0.00058 -0.00031 -0.00062 -0.00088 -0.00061 -0.00016 -0.00043 -0.00016 -0.00001 0.00001 -0.00004 -0.00017 -0.00022 -0.00000 0.00040 -0.00002 0.00002 0.00022 0.00019 -0.00013 -0.00002 0.00004 -0.00022 0.00001 0.00004 0.00011 -0.00006 0.00010 -0.00020 -0.00033 0.00003 0.00055 -0.00003 -0.00006 0.00003 0.00010 -0.00013 -0.00010 -0.00023 -0.00008 -0.00012 -0.00000 0.00026 0.00015 0.00017 -0.00002 -0.00004 -0.00024 -0.00001 -0.00053 -0.00073 -0.00042 -0.00055 -0.00075 -0.00044 -0.00042 -0.00062 -0.00031 0.00031 0.00040 0.00051 0.00055 0.00064 0.00075 0.00036 0.00044 0.00055 0.00026 0.00012 0.00027 0.00012 0.00032 0.00038 0.00083 0.00089 0.00035 -0.00014 0.00018 -0.00031 -0.00031 -0.00058 -0.00031 -0.00062 -0.00088 -0.00061 -0.00016 -0.00043 -0.00016 2.88863 2.08282 2.07624 2.94208 2.83231 2.06465 2.87848 2.07308 2.06521 2.83206 2.88874 2.06466 2.08282 2.07620 2.02191 1.97279 1.55976 1.89394 2.04170 1.95857 1.92448 2.18913 1.58187 2.12354 2.24611 2.09955 2.01392 1.99460 2.09950 2.01416 1.58174 2.24633 1.92438 2.12417 2.18861 1.55981 2.04133 1.95886 2.02152 1.97320 1.89397 1.09002 -1.73240 2.09309 -2.99210 0.46866 -1.98903 -1.00300 2.45777 0.00007 -0.00007 2.07500 -2.00280 -2.07566 -0.00059 2.20480 2.00214 -2.20598 -0.00059 -0.55751 -3.06310 2.27895 -0.22664 -0.00007 2.42044 -2.42136 -0.00085 0.55761 -2.27875 3.06351 0.22715 0.00007 -2.09246 1.98960 1.00327 -1.08925 2.99280 -2.45735 1.73331 -0.46782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000022 0.001117 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.413543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 5 5 5 9 9 10 10 2 3 4 10 5 8 9 6 7 9 10 13 11 12 1.5286 1.1022 1.0987 1.557 1.4989 1.0926 1.523 1.097 1.0929 1.4985 1.5286 1.0926 1.1022 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 5 8 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 3 4 10 4 10 10 5 8 9 8 9 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 115.8593 113.0321 89.3653 108.5082 116.9841 112.2122 110.2757 125.4468 90.6326 121.6386 128.6946 120.299 115.3876 114.2766 120.2996 115.4088 90.6403 128.7098 110.2657 121.7062 125.3831 89.3618 116.9503 112.2358 115.8271 113.0695 108.517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 8 8 6 6 7 7 2 2 2 5 5 5 13 13 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 5 5 5 5 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 8 9 5 8 9 5 8 9 9 11 12 9 11 12 9 11 12 6 7 6 7 10 13 10 13 10 13 10 13 1 11 12 1 11 12 1 11 62.4838 -99.2177 119.949 -171.4032 26.8954 -113.9379 -57.4432 140.8554 0.0221 -0.022 118.866 -114.7809 -118.9584 -0.0703 126.2827 114.6934 -126.4186 -0.0656 -31.9577 -175.5096 130.559 -12.9929 -0.0225 138.6593 -138.7816 -0.0999 31.9285 -130.5548 175.5157 13.0325 0.0221 -119.8557 114.013 57.5187 -62.3591 171.5096 -140.7862 99.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0057652179 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:1.0134,-.7783,.1366;-.4087,-.7619,-.4239;1.1405,-1.2783,1.1106;1.748,-1.1935,-.5671;-1.3189,.0003,.4912;-1.1414,.0009,1.5738;-2.3747,-.0003,.209;-.799,-1.4453,-1.1817;-.4089,.7611,-.4246;1.0129,.7787,.1364;1.1385,1.2783,1.1108;1.7479,1.1946,-.5663;-.7981,1.4441,-1.1835; 0.000000 1.528604 0.000000 1.102177 2.240785 0.000000 1.098721 2.204092 1.786285 0.000000 2.484221 1.498908 2.840196 3.456987 0.000000 2.704771 2.260402 2.656650 3.789262 1.097037 0.000000 3.476982 2.201290 3.847388 4.361464 1.092852 1.839471 0.000000 2.338264 1.092567 3.007322 2.632179 2.271240 3.130720 2.550452 0.000000 2.169703 1.523014 2.986032 2.914286 1.498543 2.260076 2.201212 2.365129 0.000000 1.556972 2.169808 2.279531 2.219178 2.483728 2.704049 3.476701 3.156970 1.528550 0.000000 2.279144 2.985208 2.556610 3.049045 2.838327 2.654092 3.845830 4.053104 2.240365 1.102190 0.000000 2.219426 2.915263 3.048928 2.388084 3.456842 3.788521 4.361656 3.719455 2.204456 1.098661 1.786345 0.000000 3.156397 2.365338 4.053629 3.717392 2.271690 3.131052 2.551641 2.889366 1.092641 2.337629 3.006928 2.631519 0.000000 C5H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.0134,.7783,.1366;.4087,.7619,-.4239;-1.1405,1.2783,1.1106;-1.748,1.1935,-.5671;1.3189,-.0003,.4912;1.1414,-.0009,1.5738;2.3747,.0003,.209;.799,1.4453,-1.1817;.4089,-.7611,-.4246;-1.0129,-.7787,.1364;-1.1385,-1.2783,1.1108;-1.7479,-1.1946,-.5663;.7981,-1.4441,-1.1835; 9.1907935 6.1095035 4.7945872 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:1.0134,-.7783,.1366;-.4087,-.7619,-.4239;1.1405,-1.2783,1.1106;1.748,-1.1935,-.5671;-1.3189,.0003,.4912;-1.1414,.0009,1.5738;-2.3747,-.0003,.209;-.799,-1.4453,-1.1817;-.4089,.7611,-.4246;1.0129,.7787,.1364;1.1385,1.2783,1.1108;1.7479,1.1946,-.5663;-.7981,1.4441,-1.1835; 0.000000 1.528604 0.000000 1.102177 2.240785 0.000000 1.098721 2.204092 1.786285 0.000000 2.484221 1.498908 2.840196 3.456987 0.000000 2.704771 2.260402 2.656650 3.789262 1.097037 0.000000 3.476982 2.201290 3.847388 4.361464 1.092852 1.839471 0.000000 2.338264 1.092567 3.007322 2.632179 2.271240 3.130720 2.550452 0.000000 2.169703 1.523014 2.986032 2.914286 1.498543 2.260076 2.201212 2.365129 0.000000 1.556972 2.169808 2.279531 2.219178 2.483728 2.704049 3.476701 3.156970 1.528550 0.000000 2.279144 2.985208 2.556610 3.049045 2.838327 2.654092 3.845830 4.053104 2.240365 1.102190 0.000000 2.219426 2.915263 3.048928 2.388084 3.456842 3.788521 4.361656 3.719455 2.204456 1.098661 1.786345 0.000000 3.156397 2.365338 4.053629 3.717392 2.271690 3.131052 2.551641 2.889366 1.092641 2.337629 3.006928 2.631519 0.000000 C5H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.0134,.7783,.1366;.4087,.7619,-.4239;-1.1405,1.2783,1.1106;-1.748,1.1935,-.5671;1.3189,-.0003,.4912;1.1414,-.0009,1.5738;2.3747,.0003,.209;.799,1.4453,-1.1817;.4089,-.7611,-.4246;-1.0129,-.7787,.1364;-1.1385,-1.2783,1.1108;-1.7479,-1.1946,-.5663;.7981,-1.4441,-1.1835; 9.1907935 6.1095035 4.7945872 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= 115 115 115 115 115 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -195.060806483763 -195.081645018855 -0.020838535092 -195.084068205558 -0.002423186702 -195.086339702567 -0.002271497009 -195.086344685033 -0.000004982466 -195.086345709463 -0.000001024430 -195.086270837099 0.000074872364 -195.086271029944 -0.000000192845 -195.086271035964 -0.000000006020 -195.086271036940 -0.000000000976 -195.086271037040 -0.000000000100 -195.086271037046 -0.000000000006 -195.086271037047 -0.000000000001 -195.086271037 13 1.926424987697e+02 -8.022633555381e+02 2.384920965855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147454849 LenY= 2147441183 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT119.400S Wed Mar 6 17:27:07 2024 -10.30003 -10.29990 -10.29628 -10.29445 -10.29441 -0.99260 -0.81860 -0.73849 -0.66938 -0.60983 -0.59953 -0.53418 -0.52355 -0.46566 -0.45420 -0.41494 -0.40404 -0.36183 -0.33876 0.14360 0.16615 0.18082 0.18502 0.20444 0.20986 0.21839 0.22189 0.25719 0.27737 0.29536 0.33261 0.33792 0.42907 0.46944 0.50199 0.54311 0.55206 0.57615 0.60664 0.65365 0.66380 0.67408 0.69377 0.69763 0.71451 0.73952 0.74006 0.76715 0.77339 0.78342 0.78633 0.78977 0.79350 0.82000 0.83227 0.87284 0.88670 0.92237 1.16729 1.21226 1.21745 1.30815 1.41928 1.51355 1.53240 1.55676 1.64237 1.64598 1.67600 1.74509 1.75229 1.78843 1.83615 1.85586 1.86738 1.86957 1.89394 1.89462 1.91650 1.95026 1.99377 2.03626 2.04825 2.09339 2.12109 2.18197 2.18614 2.22991 2.26764 2.26775 2.28771 2.39670 2.40128 2.45730 2.49817 2.52721 2.56773 2.71699 2.74837 2.78886 2.80985 2.87644 2.87782 2.96914 2.97494 3.00243 3.02301 3.13833 3.21010 3.33231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C H H C H H H C C H H H 0.024932 -0.164315 0.031110 0.037898 -0.024950 0.040302 0.051854 0.036753 -0.163969 0.024657 0.031096 0.037897 0.036736 -0.00000 -1.66462691e-02 -1.23888588e-04 -1.03641761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0423 -0.0003 -0.2634 0.2668 -30.9358 -32.4246 -31.0638 0.0020 -0.2901 -0.0002 0.5389 -0.9498 0.4109 0.0020 -0.2901 -0.0002 2.1522 0.0014 1.3000 -1.0283 0.0035 -2.2929 0.0228 -0.0043 -2.2492 -0.0038 -229.3131 -155.6711 -88.7115 0.0127 1.2908 0.0081 -0.0005 -0.4957 0.0040 -66.1852 -53.3471 -37.4581 -0.0006 -2.0414 -0.0026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -195.086271 3.664E-9 6.447E-5 0.4006669,-0.7061888,0.3055219,0.0014968,0.21565,0.0001488 C01 [X(C5H8)] 0.0166463 0.0001239 -0.1036418 0.000050391 0.000039152 -0.000035907 -0.000126482 -0.000085891 0.000055402 -0.000025697 0.000007759 0.000010061 -0.000013279 0.000000757 0.000009601 0.000025617 -0.000077632 0.000043650 0.000017831 0.000005450 -0.000009730 -0.000002750 0.000005189 -0.000014002 0.000068211 -0.000014255 -0.000022189 -0.000020090 0.000265213 -0.000124474 0.000040991 -0.000121099 0.000091947 -0.000002486 0.000013322 -0.000012816 -0.000005257 0.000004495 -0.000020875 -0.000006998 -0.000042461 0.000029330 60.0535 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:1.0134,-.7783,.1366;-.4087,-.7619,-.4239;1.1405,-1.2783,1.1106;1.748,-1.1935,-.5671;-1.3189,.0003,.4912;-1.1414,.0009,1.5738;-2.3747,-.0003,.209;-.799,-1.4453,-1.1817;-.4089,.7611,-.4246;1.0129,.7787,.1364;1.1385,1.2783,1.1108;1.7479,1.1946,-.5663;-.7981,1.4441,-1.1835; Gaussian 16 GINC-N1835 HUILINGS TitleCard Required ES64L-G16RevA.03 33 C1[X(C5H8)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:1.0134,-.7783,.1366;-.4087,-.7619,-.4239;1.1405,-1.2783,1.1106;1.748,-1.1935,-.5671;-1.3189,.0003,.4912;-1.1414,.0009,1.5738;-2.3747,-.0003,.209;-.799,-1.4453,-1.1817;-.4089,.7611,-.4246;1.0129,.7787,.1364;1.1385,1.2783,1.1108;1.7479,1.1946,-.5663;-.7981,1.4441,-1.1835; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 1 1 12 1 1 1 12 12 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 0 0 1 1 0 1 1 1 0 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "housane.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 5 5 5 9 9 10 10 2 3 4 10 5 8 9 6 7 9 10 13 11 12 1.5286 1.1022 1.0987 1.557 1.4989 1.0926 1.523 1.097 1.0929 1.4985 1.5286 1.0926 1.1022 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 8 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 3 4 10 4 10 10 5 8 9 8 9 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 115.8593 113.0321 89.3653 108.5082 116.9841 112.2122 110.2757 125.4468 90.6326 121.6386 128.6946 120.299 115.3876 114.2766 120.2996 115.4088 90.6403 128.7098 110.2657 121.7062 125.3831 89.3618 116.9503 112.2358 115.8271 113.0695 108.517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 8 8 6 6 7 7 2 2 2 5 5 5 13 13 13 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 5 5 5 5 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 8 9 5 8 9 5 8 9 9 11 12 9 11 12 9 11 12 6 7 6 7 10 13 10 13 10 13 10 13 1 11 12 1 11 12 1 11 12 62.4838 -99.2177 119.949 -171.4032 26.8954 -113.9379 -57.4432 140.8554 0.0221 -0.022 118.866 -114.7809 -118.9584 -0.0703 126.2827 114.6934 -126.4186 -0.0656 -31.9577 -175.5096 130.559 -12.9929 -0.0225 138.6593 -138.7816 -0.0999 31.9285 -130.5548 175.5157 13.0325 0.0221 -119.8557 114.013 57.5187 -62.3591 171.5096 -140.7862 99.336 -26.7953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00387 0.01156 0.01410 0.02222 0.02400 0.02930 0.03407 0.04052 0.04203 0.04469 0.04556 0.04944 0.05075 0.05745 0.06168 0.07236 0.07518 0.13662 0.14954 0.18147 0.21873 0.25037 0.25392 0.27566 0.30294 0.33731 0.33916 0.34531 0.34737 0.34981 0.36124 0.36149 0.36190 Angle between quadratic step and forces= 65.19 degrees. 1 2 0.00052093 0.00000020 0.00000020 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.88864 2.08281 2.07628 2.94225 2.83253 2.06465 2.87808 2.07310 2.06519 2.83184 2.88854 2.06479 2.08284 2.07617 2.02213 1.97278 1.55972 1.89382 2.04176 1.95847 1.92467 2.18946 1.58184 2.12299 2.24614 2.09961 2.01389 1.99450 2.09962 2.01426 1.58197 2.24641 1.92450 2.12417 2.18835 1.55966 2.04117 1.95888 2.02156 1.97344 1.89398 1.09055 -1.73167 2.09351 -2.99155 0.46941 -1.98859 -1.00257 2.45839 0.00038 -0.00038 2.07460 -2.00330 -2.07622 -0.00123 2.20405 2.00178 -2.20642 -0.00114 -0.55777 -3.06322 2.27868 -0.22677 -0.00039 2.42006 -2.42220 -0.00174 0.55726 -2.27861 3.06333 0.22746 0.00038 -2.09188 1.98990 1.00389 -1.08837 2.99341 -2.45718 1.73374 -0.46767 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00000 0.00009 -0.00001 0.00001 0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00006 0.00004 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 -0.00006 -0.00033 -0.00034 -0.00000 0.00059 -0.00001 0.00002 0.00035 0.00019 -0.00014 -0.00001 0.00006 -0.00047 0.00020 0.00013 0.00012 -0.00024 0.00028 -0.00029 -0.00062 -0.00009 0.00097 0.00010 -0.00017 0.00018 0.00013 -0.00018 -0.00019 -0.00023 -0.00017 -0.00012 -0.00021 0.00049 0.00019 0.00035 -0.00013 0.00009 -0.00045 -0.00004 -0.00083 -0.00123 -0.00072 -0.00090 -0.00129 -0.00078 -0.00050 -0.00089 -0.00038 0.00038 0.00069 0.00081 0.00092 0.00122 0.00135 0.00070 0.00101 0.00114 0.00018 -0.00010 0.00023 -0.00005 0.00039 0.00073 0.00140 0.00174 0.00033 -0.00030 -0.00001 -0.00063 -0.00038 -0.00090 -0.00052 -0.00081 -0.00133 -0.00095 -0.00031 -0.00083 -0.00045 0.00009 0.00001 -0.00006 -0.00033 -0.00034 -0.00000 0.00059 -0.00001 0.00002 0.00035 0.00019 -0.00014 -0.00001 0.00006 -0.00047 0.00020 0.00013 0.00012 -0.00024 0.00028 -0.00029 -0.00062 -0.00009 0.00097 0.00010 -0.00017 0.00018 0.00013 -0.00018 -0.00019 -0.00023 -0.00017 -0.00012 -0.00021 0.00049 0.00019 0.00035 -0.00013 0.00009 -0.00045 -0.00004 -0.00083 -0.00123 -0.00072 -0.00090 -0.00129 -0.00078 -0.00050 -0.00089 -0.00038 0.00038 0.00069 0.00081 0.00092 0.00122 0.00135 0.00070 0.00101 0.00114 0.00018 -0.00010 0.00023 -0.00005 0.00039 0.00073 0.00140 0.00174 0.00033 -0.00030 -0.00001 -0.00063 -0.00038 -0.00090 -0.00052 -0.00081 -0.00133 -0.00095 -0.00031 -0.00083 -0.00045 2.88873 2.08282 2.07622 2.94193 2.83218 2.06465 2.87867 2.07309 2.06521 2.83218 2.88873 2.06465 2.08282 2.07622 2.02165 1.97298 1.55985 1.89394 2.04151 1.95875 1.92439 2.18884 1.58175 2.12397 2.24624 2.09944 2.01407 1.99464 2.09944 2.01407 1.58175 2.24624 1.92438 2.12397 2.18883 1.55985 2.04151 1.95875 2.02165 1.97298 1.89394 1.08971 -1.73290 2.09279 -2.99245 0.46812 -1.98937 -1.00307 2.45750 0.00000 -0.00000 2.07529 -2.00249 -2.07530 -0.00000 2.20540 2.00248 -2.20541 -0.00001 -0.55759 -3.06332 2.27891 -0.22682 -0.00000 2.42079 -2.42080 -0.00000 0.55759 -2.27891 3.06332 0.22683 0.00000 -2.09278 1.98938 1.00308 -1.08970 2.99246 -2.45749 1.73291 -0.46811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000022 0.001812 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.265212e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 115 A 110 A 110 181 115 19 19 176.0482543638 13 13 13 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 -0.0057652179 0.000000 1.528604 0.000000 1.102177 2.240785 0.000000 1.098721 2.204092 1.786285 0.000000 2.484221 1.498908 2.840196 3.456987 0.000000 2.704771 2.260402 2.656650 3.789262 1.097037 0.000000 3.476982 2.201290 3.847388 4.361464 1.092852 1.839471 0.000000 2.338264 1.092567 3.007322 2.632179 2.271240 3.130720 2.550452 0.000000 2.169703 1.523014 2.986032 2.914286 1.498543 2.260076 2.201212 2.365129 0.000000 1.556972 2.169808 2.279531 2.219178 2.483728 2.704049 3.476701 3.156970 1.528550 0.000000 2.279144 2.985208 2.556610 3.049045 2.838327 2.654092 3.845830 4.053104 2.240365 1.102190 0.000000 2.219426 2.915263 3.048928 2.388084 3.456842 3.788521 4.361656 3.719455 2.204456 1.098661 1.786345 0.000000 3.156397 2.365338 4.053629 3.717392 2.271690 3.131052 2.551641 2.889366 1.092641 2.337629 3.006928 2.631519 0.000000 C5H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;5;9;10;3;4;6;7;8;11;12;13/rA:13nC0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-1.0134,.7783,.1366;.4087,.7619,-.4239;-1.1405,1.2783,1.1106;-1.748,1.1935,-.5671;1.3189,-.0003,.4912;1.1414,-.0009,1.5738;2.3747,.0003,.209;.799,1.4453,-1.1817;.4089,-.7611,-.4246;-1.0129,-.7787,.1364;-1.1385,-1.2783,1.1108;-1.7479,-1.1946,-.5663;.7981,-1.4441,-1.1835; 9.1907935 6.1095035 4.7945872 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= 115 115 115 115 115 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -195.086271037048 -195.086271037 1 1.926424987886e+02 -8.022633563388e+02 2.384920973673e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147454849 LenY= 2147441183 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. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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. 3840 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=44767699. 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= 6105 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.12D-15 2.38D-09 XBig12= 1.83D+01 1.70D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.12D-15 2.38D-09 XBig12= 1.55D+00 2.37D-01. 39 vectors produced by pass 2 Test12= 4.12D-15 2.38D-09 XBig12= 3.19D-02 3.74D-02. 39 vectors produced by pass 3 Test12= 4.12D-15 2.38D-09 XBig12= 1.18D-04 2.39D-03. 39 vectors produced by pass 4 Test12= 4.12D-15 2.38D-09 XBig12= 7.82D-07 1.94D-04. 39 vectors produced by pass 5 Test12= 4.12D-15 2.38D-09 XBig12= 3.37D-09 9.03D-06. 23 vectors produced by pass 6 Test12= 4.12D-15 2.38D-09 XBig12= 1.32D-11 6.02D-07. 3 vectors produced by pass 7 Test12= 4.12D-15 2.38D-09 XBig12= 4.86D-14 3.95D-08. 1 vectors produced by pass 8 Test12= 4.12D-15 2.38D-09 XBig12= 1.94D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 261 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.645 0.000 48.240 0.431 -0.001 45.955 52.873 -0.000 52.621 0.822 -0.001 51.255 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT402.700S Wed Mar 6 17:28:07 2024 -10.30003 -10.29990 -10.29628 -10.29445 -10.29441 -0.99260 -0.81860 -0.73849 -0.66938 -0.60983 -0.59953 -0.53418 -0.52355 -0.46566 -0.45420 -0.41494 -0.40404 -0.36183 -0.33876 0.14360 0.16615 0.18082 0.18502 0.20444 0.20986 0.21839 0.22189 0.25719 0.27737 0.29536 0.33261 0.33792 0.42907 0.46944 0.50199 0.54311 0.55206 0.57615 0.60664 0.65365 0.66380 0.67408 0.69377 0.69763 0.71451 0.73952 0.74006 0.76715 0.77339 0.78342 0.78633 0.78977 0.79350 0.82000 0.83227 0.87284 0.88670 0.92237 1.16729 1.21226 1.21745 1.30815 1.41928 1.51355 1.53240 1.55676 1.64237 1.64598 1.67600 1.74509 1.75229 1.78843 1.83615 1.85586 1.86738 1.86957 1.89394 1.89462 1.91650 1.95026 1.99377 2.03626 2.04825 2.09339 2.12109 2.18197 2.18614 2.22991 2.26764 2.26775 2.28771 2.39670 2.40128 2.45730 2.49817 2.52721 2.56773 2.71699 2.74837 2.78886 2.80985 2.87644 2.87782 2.96914 2.97494 3.00243 3.02301 3.13833 3.21010 3.33231 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C H H C H H H C C H H H 0.024932 -0.164315 0.031110 0.037898 -0.024950 0.040302 0.051854 0.036753 -0.163969 0.024657 0.031096 0.037897 0.036736 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 9 10 C C C C C 0.093940 -0.127562 0.067206 -0.127233 0.093650 0.00000 -1.66463322e-02 -1.23870322e-04 -1.03641731e-01 5.26449613e+01 1.01806218e-04 4.82401073e+01 4.30781267e-01 -1.24002137e-03 4.59548854e+01 -22.0935 -0.0007 -0.0007 -0.0003 9.7321 10.8165 271.6648 426.9662 692.4827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 271.6614 426.9662 692.4821 787.1823 794.6129 811.3891 926.9018 941.5052 964.5416 998.4840 1003.5771 1044.9354 1066.3693 1094.6657 1131.2479 1138.4244 1216.5669 1222.7704 1265.4785 1266.9493 1324.8471 1380.3474 1462.2602 1480.3712 1495.9325 3067.6679 3075.8530 3117.4520 3138.9425 3152.7441 3199.1163 3208.0911 3229.9128 1.6368 1.9739 2.9963 1.1965 1.4634 2.0439 1.6780 1.4837 2.0576 2.0158 1.3740 1.5558 1.1384 1.5929 2.1473 1.3639 1.7252 1.1523 1.3843 1.8175 1.9494 1.7855 1.0884 1.3485 1.2261 1.0616 1.0659 1.0602 1.1083 1.1056 1.0899 1.1007 1.1129 0.0712 0.2120 0.8465 0.4368 0.5444 0.7928 0.8494 0.7749 1.1279 1.1841 0.8153 1.0009 0.7627 1.1246 1.6191 1.0415 1.5044 1.0151 1.3062 1.7189 2.0160 2.0044 1.3712 1.7412 1.6165 5.8861 5.9415 6.0704 6.4341 6.4749 6.5722 6.6746 6.8402 0.4664 0.7005 0.0351 9.2785 2.4920 17.3935 0.0542 0.2126 8.0521 2.2077 4.4529 0.6672 1.1670 1.9682 0.0000 0.3829 0.0572 0.0458 0.5956 1.4342 6.1935 0.0502 0.9014 3.6789 2.3203 42.6449 49.4689 18.5855 0.1599 33.6428 15.7791 7.8587 11.6397 0.05 -0.01 0.10 -0.01 -0.05 -0.09 0.33 -0.18 0.23 -0.07 0.20 0.36 -0.00 0.10 0.00 -0.00 0.29 0.00 -0.00 0.03 0.00 -0.09 -0.12 -0.19 0.01 -0.05 0.09 -0.05 -0.01 -0.10 -0.33 -0.18 -0.23 0.07 0.20 -0.36 0.09 -0.12 0.19 -0.08 -0.01 -0.05 -0.00 0.01 0.13 -0.32 0.02 -0.09 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