Gaussian 16 GINC-IRBCCN41 MSIDRO Title ES64L-G16RevB.01 28-Oct-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 45 45 C1[X(C8H8O)] C1[X(C8H8O)] RB3LYP Gen FOpt #p optfreq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; g16 /apps/spack/opt/spack/linux-rocky8-icelake/gcc-13.2.0/gaussian-irb-16-B.01-7ifphhv52o75lzydrz3btpeqvlhpr6rh/g16/l1.exe "/data/are/msidro_online/ir-quinspo/temp/Gau-1693767.inp" -scrdir="/data/are/msidro_online/ir-quinspo/temp/" nprocshared=16 mem=128GB #p opt freq=NoRaman B3LYP gen SCF=XQC SCRFDef=AsymmetricIEFPCM SCRF=(S 1/18=20,19=15,26=3,38=1,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=9,74=-5,82=7,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/spack/opt/spack/linux-rocky8-icelake/gcc-13.2.0/gaussian-irb-16-B.01-7ifphhv52o75lzydrz3btpeqvlhpr6rh/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 2 3 9 4 8 5 10 6 11 7 12 8 13 14 15 16 17 1.2262 1.499 1.5136 1.4051 1.4043 1.3916 1.085 1.3991 1.0861 1.3968 1.0863 1.3954 1.086 1.0847 1.0909 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 3 9 9 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 120.5272 120.6337 118.8391 118.4025 122.4887 119.1089 120.5633 118.5132 120.9235 119.9388 119.9892 120.072 119.9891 120.0201 119.9908 120.1058 120.1002 119.794 120.2941 120.52 119.1859 109.1095 110.7022 110.705 109.4992 109.5 107.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 8 4 8 15 16 17 15 16 17 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 14 -0.0013 179.9963 179.9991 -0.0032 0.0037 -120.5656 120.5756 -179.9967 59.434 -59.4249 179.9987 -0.0021 0.0009 -179.9998 -179.9986 0.003 -0.0009 -179.9993 -0.0005 179.9988 -179.9997 -0.0005 0.0 -179.9993 -179.9993 0.0015 0.0 179.9997 179.9993 -0.0011 0.0005 179.9989 -179.9992 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 NBasis= 166 RedAO= T EigKep= 4.80D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Berny optimization. local minimum Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00587 0.00664 0.00779 0.01644 0.02041 0.02086 0.02107 0.02115 0.02128 0.02137 0.02141 0.02159 0.07259 0.07336 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.23475 0.25000 0.25000 0.25000 0.30996 0.32482 0.34171 0.34171 0.34705 0.35247 0.35266 0.35284 0.35400 0.35430 0.41412 0.41836 0.45203 0.45444 0.46128 0.46787 0.92681 Linear search 1 2 0.00046937 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.31721 2.83271 2.86020 2.65533 2.65374 2.62980 2.05030 2.64396 2.05245 2.63961 2.05276 2.63687 2.05216 2.04983 2.06156 2.07043 2.07042 2.10360 2.10545 2.07413 2.06651 2.13783 2.07884 2.10423 2.06845 2.11051 2.09333 2.09421 2.09565 2.09421 2.09475 2.09423 2.09624 2.09614 2.09080 2.09953 2.10347 2.08019 1.90432 1.93212 1.93217 1.91112 1.91113 1.87270 -0.00002 3.14153 3.14158 -0.00006 0.00006 -2.10427 2.10444 -3.14154 1.03732 -1.03716 3.14157 -0.00004 0.00002 -3.14159 -3.14157 0.00005 -0.00002 -3.14158 -0.00001 3.14157 -3.14159 -0.00001 -0.00000 -3.14158 -3.14158 0.00003 0.00000 3.14159 3.14158 -0.00002 0.00001 3.14157 -3.14158 -0.00001 0.00020 0.00005 0.00021 0.00024 0.00030 0.00037 0.00013 0.00034 0.00013 0.00038 0.00013 0.00036 0.00014 0.00012 0.00010 0.00008 0.00008 0.00001 0.00005 -0.00006 -0.00009 0.00006 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00014 0.00068 0.00053 0.00066 0.00079 0.00038 0.00076 0.00036 0.00082 0.00038 0.00078 0.00038 0.00034 0.00029 0.00023 0.00024 0.00004 0.00021 -0.00025 -0.00035 0.00024 0.00010 0.00005 -0.00015 0.00009 -0.00009 0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00008 0.00002 0.00006 0.00021 0.00011 0.00008 -0.00013 -0.00014 -0.00015 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00021 0.00014 0.00068 0.00053 0.00066 0.00079 0.00038 0.00076 0.00036 0.00082 0.00038 0.00078 0.00038 0.00034 0.00029 0.00023 0.00024 0.00004 0.00021 -0.00025 -0.00035 0.00024 0.00010 0.00005 -0.00015 0.00009 -0.00009 0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00008 0.00002 0.00006 0.00021 0.00011 0.00008 -0.00013 -0.00014 -0.00015 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 2.31743 2.83285 2.86088 2.65586 2.65440 2.63060 2.05068 2.64472 2.05281 2.64043 2.05314 2.63765 2.05255 2.05018 2.06185 2.07066 2.07066 2.10364 2.10566 2.07388 2.06616 2.13808 2.07895 2.10428 2.06830 2.11061 2.09324 2.09425 2.09569 2.09420 2.09476 2.09422 2.09625 2.09609 2.09084 2.09945 2.10349 2.08024 1.90453 1.93223 1.93225 1.91099 1.91100 1.87256 -0.00004 3.14155 3.14157 -0.00002 0.00007 -2.10430 2.10446 -3.14155 1.03727 -1.03715 3.14159 -0.00000 -0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00001 3.14159 3.14158 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000107 0.001465 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.043290e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 2 3 9 4 8 5 10 6 11 7 12 8 13 14 15 16 17 1.2262 1.499 1.5136 1.4051 1.4043 1.3916 1.085 1.3991 1.0861 1.3968 1.0863 1.3954 1.086 1.0847 1.0909 1.0956 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 3 9 9 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 120.5272 120.6337 118.8391 118.4025 122.4887 119.1089 120.5633 118.5132 120.9235 119.9388 119.9892 120.072 119.9891 120.0201 119.9908 120.1058 120.1002 119.794 120.2941 120.52 119.1859 109.1095 110.7022 110.705 109.4992 109.5 107.2981 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 9 9 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 8 4 8 15 16 17 15 16 17 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 -0.0013 179.9963 179.9991 -0.0032 0.0037 -120.5656 120.5756 -179.9967 59.434 -59.4249 179.9987 -0.0021 0.0009 180.0002 -179.9986 0.003 -0.0009 -179.9993 -0.0005 -180.0012 180.0003 -0.0005 0.0 -179.9993 -179.9993 0.0015 0.0 179.9997 179.9993 -0.0011 0.0005 179.9989 180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1 6-31g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 17 17 17 1.00e+00 60 F Grimme-D3 -0.0112398842 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; 0.000000 1.226216 0.000000 2.370221 1.499006 0.000000 2.796016 2.495041 1.405142 0.000000 4.187319 3.784135 2.428931 1.391632 0.000000 5.015728 4.302743 2.804399 2.416121 1.399121 0.000000 4.798087 3.818993 2.428175 2.791832 2.421223 1.396819 0.000000 3.646001 2.545676 1.404300 2.422050 2.796069 2.419395 1.395370 0.000000 2.384498 1.513554 2.593571 3.867585 5.022182 5.230580 4.382044 2.986712 0.000000 2.452880 2.661262 2.146416 1.084973 2.160010 3.406202 3.876671 3.397955 4.166662 0.000000 4.837250 4.645694 3.412102 2.151105 1.086112 2.158723 3.405740 3.882181 5.981001 2.492090 0.000000 6.078958 5.388950 3.890672 3.400259 2.158305 1.086273 2.155921 3.403214 6.290924 4.305871 2.486825 0.000000 5.757065 4.695157 3.410441 3.877790 3.406152 2.156823 1.085958 2.152262 5.005970 4.962614 4.304022 2.484427 0.000000 3.996218 2.779982 2.166989 3.411388 3.880712 3.396502 2.144732 1.084724 2.624198 4.300179 4.966816 4.290650 2.463929 0.000000 2.495631 2.135905 3.495917 4.629752 5.888116 6.232370 5.452964 4.058835 1.090931 4.714725 6.779097 7.306103 6.096639 3.706455 0.000000 3.105228 2.159556 2.879377 4.197862 5.215161 5.247211 4.274466 2.945896 1.095624 4.628002 6.213631 6.261860 4.767599 2.401662 1.785625 0.000000 3.105307 2.159586 2.879353 4.197854 5.215141 5.247174 4.274416 2.945848 1.095618 4.628008 6.213613 6.261824 4.767537 2.401584 1.785629 1.764830 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; 3.6764243 1.2122022 0.9168112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; 0.000000 1.226216 0.000000 2.370221 1.499006 0.000000 2.796016 2.495041 1.405142 0.000000 4.187319 3.784135 2.428931 1.391632 0.000000 5.015728 4.302743 2.804399 2.416121 1.399121 0.000000 4.798087 3.818993 2.428175 2.791832 2.421223 1.396819 0.000000 3.646001 2.545676 1.404300 2.422050 2.796069 2.419395 1.395370 0.000000 2.384498 1.513554 2.593571 3.867585 5.022182 5.230580 4.382044 2.986712 0.000000 2.452880 2.661262 2.146416 1.084973 2.160010 3.406202 3.876671 3.397955 4.166662 0.000000 4.837250 4.645694 3.412102 2.151105 1.086112 2.158723 3.405740 3.882181 5.981001 2.492090 0.000000 6.078958 5.388950 3.890672 3.400259 2.158305 1.086273 2.155921 3.403214 6.290924 4.305871 2.486825 0.000000 5.757065 4.695157 3.410441 3.877790 3.406152 2.156823 1.085958 2.152262 5.005970 4.962614 4.304022 2.484427 0.000000 3.996218 2.779982 2.166989 3.411388 3.880712 3.396502 2.144732 1.084724 2.624198 4.300179 4.966816 4.290650 2.463929 0.000000 2.495631 2.135905 3.495917 4.629752 5.888116 6.232370 5.452964 4.058835 1.090931 4.714725 6.779097 7.306103 6.096639 3.706455 0.000000 3.105228 2.159556 2.879377 4.197862 5.215161 5.247211 4.274466 2.945896 1.095624 4.628002 6.213631 6.261860 4.767599 2.401662 1.785625 0.000000 3.105307 2.159586 2.879353 4.197854 5.215141 5.247174 4.274416 2.945848 1.095618 4.628008 6.213613 6.261824 4.767537 2.401584 1.785629 1.764830 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; 3.6764243 1.2122022 0.9168112 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= 175 175 175 175 175 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -384.706088842261 -384.798726834575 -0.092637992314 -384.902720698306 -0.103993863731 -384.820657837421 0.082062860885 -384.918507488449 -0.097849651028 -384.925017344113 -0.006509855664 -384.925040652133 -0.000023308020 -384.925041716201 -0.000001064068 -384.925041809223 -0.000000093022 -384.925041813710 -0.000000004486 -384.925041813979 -0.000000000269 -384.925041813987 -0.000000000009 -384.925041814 12 3.822619738725e+02 -1.696360097529e+03 5.286914025739e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179803165 LenY= 17179772099 Requested convergence on RMS density matrix=1.00D-08 within 32 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. (Enter /apps/spack/opt/spack/linux-rocky8-icelake/gcc-13.2.0/gaussian-irb-16-B.01-7ifphhv52o75lzydrz3btpeqvlhpr6rh/g16/l716.exe) PT138S 2025-10-28T13:10:10.000 -19.12945 -10.26936 -10.19185 -10.19139 -10.19093 -10.18758 -10.18744 -10.18669 -10.17302 -1.03056 -0.85617 -0.76670 -0.74685 -0.72202 -0.62296 -0.60206 -0.54556 -0.50410 -0.45891 -0.45249 -0.43928 -0.43374 -0.42001 -0.40919 -0.38180 -0.37255 -0.35206 -0.34650 -0.33978 -0.25625 -0.25378 -0.24612 -0.05134 -0.00409 0.04498 0.10116 0.12841 0.15621 0.16311 0.16597 0.17440 0.19007 0.19706 0.20808 0.23133 0.27466 0.29696 0.30790 0.32330 0.35441 0.37334 0.48503 0.51227 0.52664 0.53684 0.54436 0.56206 0.57415 0.58626 0.59423 0.60240 0.60766 0.61984 0.62497 0.65143 0.66850 0.67147 0.69415 0.72866 0.74889 0.76889 0.81353 0.81715 0.82291 0.83971 0.85462 0.86822 0.89066 0.90927 0.93444 0.94661 0.96199 0.98936 1.01704 1.03495 1.06317 1.08907 1.12762 1.15410 1.18783 1.24872 1.27219 1.27419 1.31522 1.34566 1.38815 1.40292 1.41646 1.42807 1.42908 1.45443 1.45820 1.63434 1.68773 1.72321 1.76081 1.76136 1.77920 1.82352 1.86527 1.88893 1.92009 1.92796 1.93415 1.95027 1.97432 1.97504 2.00200 2.03874 2.04054 2.06728 2.07909 2.08034 2.12894 2.17512 2.17542 2.27830 2.29214 2.29951 2.33956 2.37304 2.38292 2.39527 2.41391 2.44893 2.45948 2.46654 2.49300 2.52154 2.53951 2.57696 2.59321 2.60092 2.65449 2.65812 2.66167 2.73517 2.75041 2.76177 2.82159 2.85402 2.88052 2.94730 3.04212 3.06456 3.09473 3.19270 3.23197 3.24516 3.25851 3.38637 3.42673 3.43845 3.46495 3.52860 3.92426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C H H H H H H H H -0.449471 0.353071 0.038936 -0.114711 -0.108331 -0.092937 -0.112315 -0.129770 -0.401357 0.117675 0.116907 0.118598 0.116823 0.119282 0.130618 0.148491 0.148489 -0.00000 -9.00951727e-01 1.23461612e+00 -2.83973672e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2900 3.1381 -0.0001 3.8848 -49.6932 -49.2128 -53.9829 7.2664 -0.0002 0.0002 1.2697 1.7502 -3.0199 7.2664 -0.0002 0.0002 -20.2395 3.5443 0.0003 -9.9068 15.4451 -0.0002 8.9155 -0.6947 -0.0004 0.0001 -1078.4536 -396.8011 -59.7892 29.0278 -0.0018 4.9795 0.0002 0.0007 -0.0003 -260.8419 -208.5630 -82.9472 0.0011 -0.0003 -1.1118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -384.9250418 7.487E-9 9.745E-5 0.9440228,1.3012191,-2.245242,5.4024,-0.0001477,0.0001717 C01 [X(C8H8O1)] -0.9009513 1.2346165 -0.0000284 0.000066685 -0.000189737 -0.000000007 -0.000122929 -0.000089292 -0.000002655 0.000208597 0.000032013 0.000003783 0.000185257 -0.000113304 -0.000001465 -0.000157472 -0.000196353 -0.000000935 -0.000227755 -0.000007179 0.000001211 -0.000082946 0.000211731 -0.000000080 0.000158826 0.000148211 -0.000003018 -0.000003982 0.000074711 0.000004213 0.000076410 -0.000109878 0.000000370 -0.000072267 -0.000103471 0.000000723 -0.000132889 0.000013462 -0.000000729 -0.000065019 0.000119771 0.000000389 0.000069618 0.000101498 0.000001010 0.000103999 -0.000003161 -0.000000218 -0.000001354 0.000055571 0.000057317 -0.000002778 0.000055409 -0.000059908 112.08500000000001 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; Gaussian 16 GINC-IRBCCN41 MSIDRO Title ES64L-G16RevB.01 45 C1[X(C8H8O)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; Title 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 3.6000000 3.6000000 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 (Enter /apps/spack/opt/spack/linux-rocky8-icelake/gcc-13.2.0/gaussian-irb-16-B.01-7ifphhv52o75lzydrz3btpeqvlhpr6rh/g16/l101.exe) Structure from the checkpoint file: "/data/are/msidro_online/ir-quinspo/temp/Gau-1693768.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 2 3 9 4 8 5 10 6 11 7 12 8 13 14 15 16 17 1.2262 1.499 1.5136 1.4051 1.4043 1.3916 1.085 1.3991 1.0861 1.3968 1.0863 1.3954 1.086 1.0847 1.0909 1.0956 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 3 9 9 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 120.5272 120.6337 118.8391 118.4025 122.4887 119.1089 120.5633 118.5132 120.9235 119.9388 119.9892 120.072 119.9891 120.0201 119.9908 120.1058 120.1002 119.794 120.2941 120.52 119.1859 109.1095 110.7022 110.705 109.4992 109.5 107.2981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 9 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 8 4 8 15 16 17 15 16 17 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 14 -0.0013 179.9963 179.9991 -0.0032 0.0037 -120.5656 120.5756 -179.9967 59.434 -59.4249 179.9987 -0.0021 0.0009 -179.9998 -179.9986 0.003 -0.0009 -179.9993 -0.0005 179.9988 -179.9997 -0.0005 0.0 -179.9993 -179.9993 0.0015 0.0 179.9997 179.9993 -0.0011 0.0005 179.9989 -179.9992 -0.0007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00171 0.00503 0.01522 0.01762 0.01818 0.02234 0.02410 0.02546 0.02737 0.02814 0.02846 0.03600 0.05468 0.05618 0.10914 0.11410 0.11916 0.12200 0.12316 0.12780 0.13112 0.13451 0.18647 0.19187 0.19547 0.20565 0.21651 0.26806 0.29452 0.33307 0.33838 0.34649 0.35211 0.35329 0.36085 0.36135 0.36265 0.37217 0.38171 0.42229 0.43301 0.46823 0.47030 0.51086 0.81805 Angle between quadratic step and forces= 18.86 degrees. 1 2 0.00042039 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.31721 2.83271 2.86020 2.65533 2.65374 2.62980 2.05030 2.64396 2.05245 2.63961 2.05276 2.63687 2.05216 2.04983 2.06156 2.07043 2.07042 2.10360 2.10545 2.07413 2.06651 2.13783 2.07884 2.10423 2.06845 2.11051 2.09333 2.09421 2.09565 2.09421 2.09475 2.09423 2.09624 2.09614 2.09080 2.09953 2.10347 2.08019 1.90432 1.93212 1.93217 1.91112 1.91113 1.87270 -0.00002 3.14153 3.14158 -0.00006 0.00006 -2.10427 2.10444 -3.14154 1.03732 -1.03716 3.14157 -0.00004 0.00002 -3.14159 -3.14157 0.00005 -0.00002 -3.14158 -0.00001 3.14157 -3.14159 -0.00001 -0.00000 -3.14158 -3.14158 0.00003 0.00000 3.14159 3.14158 -0.00002 0.00001 3.14157 -3.14158 -0.00001 0.00020 0.00005 0.00021 0.00024 0.00030 0.00037 0.00013 0.00034 0.00013 0.00038 0.00013 0.00036 0.00014 0.00012 0.00010 0.00008 0.00008 0.00001 0.00005 -0.00006 -0.00009 0.00006 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00009 0.00070 0.00048 0.00059 0.00073 0.00035 0.00066 0.00033 0.00076 0.00035 0.00068 0.00036 0.00032 0.00029 0.00022 0.00023 0.00016 0.00018 -0.00034 -0.00039 0.00028 0.00011 0.00008 -0.00019 0.00011 -0.00013 0.00007 0.00006 0.00002 0.00003 -0.00006 0.00003 -0.00010 0.00006 -0.00012 0.00005 0.00007 0.00025 0.00007 0.00002 -0.00012 -0.00013 -0.00008 0.00002 0.00006 0.00001 0.00006 -0.00006 -0.00011 -0.00006 -0.00006 -0.00011 -0.00005 0.00002 0.00004 -0.00002 -0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00017 0.00009 0.00070 0.00048 0.00059 0.00073 0.00035 0.00066 0.00033 0.00076 0.00035 0.00068 0.00036 0.00032 0.00029 0.00022 0.00023 0.00016 0.00018 -0.00034 -0.00039 0.00028 0.00011 0.00008 -0.00019 0.00011 -0.00013 0.00007 0.00006 0.00002 0.00003 -0.00006 0.00003 -0.00010 0.00006 -0.00012 0.00005 0.00007 0.00025 0.00007 0.00002 -0.00012 -0.00013 -0.00008 0.00002 0.00006 0.00001 0.00006 -0.00006 -0.00011 -0.00006 -0.00006 -0.00011 -0.00005 0.00002 0.00004 -0.00002 -0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 2.31738 2.83280 2.86090 2.65581 2.65433 2.63053 2.05065 2.64462 2.05278 2.64037 2.05311 2.63755 2.05252 2.05015 2.06185 2.07065 2.07065 2.10376 2.10564 2.07379 2.06612 2.13811 2.07896 2.10430 2.06826 2.11062 2.09320 2.09428 2.09571 2.09423 2.09478 2.09418 2.09628 2.09605 2.09086 2.09941 2.10352 2.08026 1.90457 1.93218 1.93218 1.91100 1.91100 1.87262 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -2.10438 2.10438 3.14159 1.03721 -1.03721 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000107 0.001252 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.620472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 2 3 9 4 8 5 10 6 11 7 12 8 13 14 15 16 17 1.2262 1.499 1.5136 1.4051 1.4043 1.3916 1.085 1.3991 1.0861 1.3968 1.0863 1.3954 1.086 1.0847 1.0909 1.0956 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 3 9 9 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 120.5272 120.6337 118.8391 118.4025 122.4887 119.1089 120.5633 118.5132 120.9235 119.9388 119.9892 120.072 119.9891 120.0201 119.9908 120.1058 120.1002 119.794 120.2941 120.52 119.1859 109.1095 110.7022 110.705 109.4992 109.5 107.2981 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 9 9 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 8 4 8 15 16 17 15 16 17 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 -0.0013 179.9963 179.9991 -0.0032 0.0037 -120.5656 120.5756 180.0033 59.434 -59.4249 -180.0013 -0.0021 0.0009 -179.9998 180.0014 0.003 -0.0009 180.0007 -0.0005 -180.0012 -179.9997 -0.0005 0.0 180.0007 180.0007 0.0015 0.0 -180.0003 -180.0007 -0.0011 0.0005 -180.0011 -179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0112398842 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.226216 0.000000 2.370221 1.499006 0.000000 2.796016 2.495041 1.405142 0.000000 4.187319 3.784135 2.428931 1.391632 0.000000 5.015728 4.302743 2.804399 2.416121 1.399121 0.000000 4.798087 3.818993 2.428175 2.791832 2.421223 1.396819 0.000000 3.646001 2.545676 1.404300 2.422050 2.796069 2.419395 1.395370 0.000000 2.384498 1.513554 2.593571 3.867585 5.022182 5.230580 4.382044 2.986712 0.000000 2.452880 2.661262 2.146416 1.084973 2.160010 3.406202 3.876671 3.397955 4.166662 0.000000 4.837250 4.645694 3.412102 2.151105 1.086112 2.158723 3.405740 3.882181 5.981001 2.492090 0.000000 6.078958 5.388950 3.890672 3.400259 2.158305 1.086273 2.155921 3.403214 6.290924 4.305871 2.486825 0.000000 5.757065 4.695157 3.410441 3.877790 3.406152 2.156823 1.085958 2.152262 5.005970 4.962614 4.304022 2.484427 0.000000 3.996218 2.779982 2.166989 3.411388 3.880712 3.396502 2.144732 1.084724 2.624198 4.300179 4.966816 4.290650 2.463929 0.000000 2.495631 2.135905 3.495917 4.629752 5.888116 6.232370 5.452964 4.058835 1.090931 4.714725 6.779097 7.306103 6.096639 3.706455 0.000000 3.105228 2.159556 2.879377 4.197862 5.215161 5.247211 4.274466 2.945896 1.095624 4.628002 6.213631 6.261860 4.767599 2.401662 1.785625 0.000000 3.105307 2.159586 2.879353 4.197854 5.215141 5.247174 4.274416 2.945848 1.095618 4.628008 6.213613 6.261824 4.767537 2.401584 1.785629 1.764830 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nO1C3C3C3C3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;/rC:2.2172,-1.312,0;1.6992,-.2006,0;.2072,-.0558,0;-.5774,-1.2215,0;-1.9666,-1.1394,0;-2.5921,.1121,0;-1.8221,1.2775,0;-.4291,1.196,0;2.5539,1.0486,0;-.0757,-2.1835,0;-2.564,-2.0465,0;-3.6764,.1777,0;-2.3058,2.2498,0;.1542,2.1105,0;3.6063,.7612,-.0001;2.3425,1.6626,.8824;2.3424,1.6626,-.8824; 3.6764243 1.2122022 0.9168112 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 NBasis= 166 RedAO= T EigKep= 4.80D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 175 175 175 175 175 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -384.925041813986 -384.925041814 1 3.822619729800e+02 -1.696360091200e+03 5.286913971377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17179803165 LenY= 17179772099 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 5025 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=112057167. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 17179869184 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.94D-15 1.85D-09 XBig12= 1.43D+02 6.89D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.94D-15 1.85D-09 XBig12= 1.96D+01 9.23D-01. 51 vectors produced by pass 2 Test12= 7.94D-15 1.85D-09 XBig12= 1.21D-01 6.41D-02. 51 vectors produced by pass 3 Test12= 7.94D-15 1.85D-09 XBig12= 3.23D-04 2.48D-03. 51 vectors produced by pass 4 Test12= 7.94D-15 1.85D-09 XBig12= 5.41D-07 1.51D-04. 34 vectors produced by pass 5 Test12= 7.94D-15 1.85D-09 XBig12= 4.45D-10 2.46D-06. 4 vectors produced by pass 6 Test12= 7.94D-15 1.85D-09 XBig12= 2.85D-13 8.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.524 -2.378 127.834 -0.000 0.001 44.239 176.367 -12.118 161.759 -0.000 0.001 54.494 (Enter /apps/spack/opt/spack/linux-rocky8-icelake/gcc-13.2.0/gaussian-irb-16-B.01-7ifphhv52o75lzydrz3btpeqvlhpr6rh/g16/l716.exe) PT493.500S 2025-10-28T13:10:41.000 -19.12945 -10.26936 -10.19185 -10.19139 -10.19093 -10.18758 -10.18744 -10.18669 -10.17302 -1.03056 -0.85617 -0.76670 -0.74685 -0.72202 -0.62296 -0.60206 -0.54556 -0.50410 -0.45891 -0.45249 -0.43928 -0.43374 -0.42001 -0.40919 -0.38180 -0.37255 -0.35206 -0.34650 -0.33978 -0.25625 -0.25378 -0.24612 -0.05134 -0.00409 0.04498 0.10116 0.12841 0.15621 0.16311 0.16597 0.17440 0.19007 0.19706 0.20808 0.23133 0.27466 0.29696 0.30790 0.32330 0.35441 0.37334 0.48503 0.51227 0.52664 0.53684 0.54436 0.56206 0.57415 0.58626 0.59423 0.60240 0.60766 0.61984 0.62497 0.65143 0.66850 0.67147 0.69415 0.72866 0.74889 0.76889 0.81353 0.81715 0.82291 0.83971 0.85462 0.86822 0.89066 0.90927 0.93444 0.94661 0.96199 0.98936 1.01704 1.03495 1.06317 1.08907 1.12762 1.15410 1.18783 1.24872 1.27219 1.27419 1.31522 1.34566 1.38815 1.40292 1.41646 1.42807 1.42908 1.45443 1.45820 1.63434 1.68773 1.72321 1.76081 1.76136 1.77920 1.82352 1.86527 1.88893 1.92009 1.92796 1.93415 1.95027 1.97432 1.97504 2.00200 2.03874 2.04054 2.06728 2.07909 2.08034 2.12894 2.17512 2.17542 2.27830 2.29214 2.29951 2.33956 2.37304 2.38292 2.39527 2.41391 2.44893 2.45948 2.46654 2.49300 2.52154 2.53951 2.57696 2.59321 2.60092 2.65449 2.65812 2.66167 2.73517 2.75041 2.76177 2.82159 2.85402 2.88052 2.94730 3.04212 3.06456 3.09473 3.19270 3.23197 3.24516 3.25851 3.38637 3.42673 3.43845 3.46495 3.52860 3.92426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C H H H H H H H H -0.449470 0.353071 0.038937 -0.114712 -0.108332 -0.092936 -0.112315 -0.129770 -0.401356 0.117675 0.116907 0.118598 0.116823 0.119282 0.130618 0.148491 0.148489 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.449470 0.353071 0.038937 0.002964 0.008576 0.025661 0.004508 -0.010488 0.026242 -0.00000 -9.00950919e-01 1.23461785e+00 -2.83973089e-05 1.52524326e+02 -2.37786853e+00 1.27834498e+02 -4.36798729e-04 6.50358246e-04 4.42393714e+01 -15.1400 -11.0652 -5.9375 -0.0007 0.0011 0.0013 54.2036 151.8422 186.5634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0694 151.8421 186.5633 232.4921 376.6267 412.7139 432.0851 469.7242 598.8064 606.5205 629.4382 705.6236 745.0639 780.4250 869.5188 953.3096 967.5105 995.0114 1014.3090 1016.8355 1047.4760 1050.4469 1100.3823 1118.0522 1186.8440 1207.8954 1284.1348 1344.9953 1365.7617 1392.9820 1468.5431 1474.6537 1484.9668 1532.8250 1632.8819 1652.9102 1760.1669 3051.9771 3118.3627 3164.4872 3189.0728 3198.4406 3208.3868 3218.5386 3221.2135 4.0032 4.3843 1.0375 3.9964 4.6288 2.9199 3.3453 4.5144 4.5017 2.4154 6.4116 1.8859 4.9996 1.6586 1.2502 1.3465 2.1741 1.3632 5.9776 1.2993 1.9027 2.5294 2.1233 1.5428 1.0926 1.1439 3.3146 1.7127 3.3389 1.3577 1.0656 1.0459 2.2968 2.1798 5.5308 5.5335 10.7378 1.0373 1.1006 1.1037 1.0864 1.0897 1.0937 1.0932 1.0959 0.0069 0.0596 0.0213 0.1273 0.3868 0.2930 0.3680 0.5869 0.9511 0.5235 1.4967 0.5532 1.6352 0.5952 0.5569 0.7210 1.1991 0.7952 3.6234 0.7915 1.2300 1.6444 1.5148 1.1363 0.9068 0.9833 3.2204 1.8255 3.6694 1.5522 1.3540 1.3401 2.9840 3.0176 8.6885 8.9074 19.6007 5.6928 6.3054 6.5120 6.5098 6.5679 6.6331 6.6720 6.6996 4.2419 0.0688 0.6325 7.7941 1.4786 0.0063 0.1080 1.3255 43.2492 12.1248 1.5846 39.6647 1.3079 43.1101 0.0224 4.2941 52.9794 0.0275 1.2857 0.3145 3.4052 8.0124 0.7622 14.0629 1.3867 24.2615 297.2236 6.0008 7.7541 82.9194 18.5916 11.1669 30.5913 1.9380 16.7037 44.2933 289.4300 0.9467 6.4587 20.5227 0.0610 12.5448 22.9415 21.8959 5.2432 -0.00 0.00 0.27 -0.00 0.00 0.03 -0.00 -0.00 0.02 -0.00 0.00 -0.13 -0.00 0.00 -0.17 0.00 -0.00 -0.02 0.00 -0.00 0.15 0.00 -0.00 0.15 0.00 -0.00 -0.29 -0.00 0.00 -0.23 -0.00 0.00 -0.30 0.00 -0.00 -0.04 0.00 -0.00 0.27 0.00 -0.00 0.28 -0.00 -0.00 -0.40 0.14 0.12 -0.34 -0.14 -0.12 -0.34 0.00 -0.00 -0.18 0.00 -0.00 0.04 -0.00 -0.00 0.28 -0.00 -0.00 0.23 -0.00 0.00 -0.04 -0.00 0.00 -0.25 -0.00 0.00 -0.07 -0.00 -0.00 0.22 -0.00 0.00 -0.11 0.00 -0.00 0.31 -0.00 0.00 -0.12 -0.00 0.00 -0.54 -0.00 0.00 -0.18 0.00 -0.00 0.31 -0.00 0.00 -0.32 0.17 0.02 -0.08 -0.17 -0.02 -0.08 0.00 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 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