Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 192.08859999999993 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20/rA:20nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5244,-.6432,.0001;4.8863,.3196,-.0009;3.9355,-1.6591,.0004;-4.5258,1.1551,0;3.8414,-.396,-.0001;-1.9713,.1294,0;-3.0726,-.6547,-.0003;-5.343,-.9912,.0002;.432,.1416,.0001;.7377,1.4623,.0001;2.583,.2086,.0004;2.152,1.5149,.0004;-.8571,-.5293,-.0001;-4.3225,-.0582,-.0003;.0518,2.2974,0;2.7738,2.3991,.0005;-.8316,-1.635,-.0003;-2.9552,-1.6628,-.0005;-6.3165,-.7059,.0005;-5.152,-1.9876,0; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 9 11 5 5 14 11 7 13 14 18 14 19 20 10 13 12 15 12 16 17 1.3451 1.3587 1.2665 1.2666 1.2302 1.3961 1.3519 1.2943 1.3849 1.0149 1.3827 1.0144 1.0145 1.3556 1.4532 1.4153 1.0807 1.3756 1.0809 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 9 2 2 3 7 6 6 14 14 14 19 1 1 10 9 9 12 1 1 5 10 10 11 6 6 9 4 4 7 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 3 11 11 13 14 18 18 19 20 20 10 13 13 12 15 15 5 12 12 11 16 16 9 17 17 7 8 8 105.484 120.1447 119.9327 119.9226 113.959 119.0378 118.8074 122.1548 121.2306 121.5839 117.1855 112.6615 116.8115 130.5269 105.1626 127.5698 127.2677 115.5162 110.562 133.9218 106.1298 127.2461 126.624 121.9147 121.9121 116.1732 125.0243 122.9233 112.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 11 11 9 9 2 2 3 3 13 13 7 7 6 6 18 18 19 19 20 20 1 1 13 13 1 1 10 10 9 9 15 15 1 1 5 5 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 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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 20 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00756 0.00831 0.01386 0.01751 0.01884 0.01965 0.02060 0.02112 0.02194 0.02320 0.02409 0.02849 0.03933 0.04500 0.05495 0.10678 0.11954 0.13196 0.14116 0.14641 0.15707 0.16099 0.16847 0.20063 0.21112 0.22259 0.23494 0.23627 0.24691 0.26641 0.28030 0.29986 0.30306 0.33158 0.35835 0.35937 0.36224 0.38442 0.39713 0.43008 0.44205 0.45159 0.45543 0.45816 0.46780 0.47234 0.52942 0.54847 0.58992 0.73290 0.74326 0.76512 0.85391 -1.36549677e-11 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 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 2.57805 2.56312 2.34551 2.33951 2.31072 2.66472 2.53178 2.43871 2.65198 1.92378 2.58238 1.90691 1.90832 2.61572 2.72354 2.66587 2.03917 2.59644 2.03852 2.06545 1.85227 2.17675 2.03660 2.06984 2.05662 2.08572 2.09315 2.10328 2.01196 2.11831 2.02361 1.92180 2.02260 2.33879 1.86122 2.19507 2.22690 2.05012 1.94793 2.28513 1.84156 2.23988 2.20175 2.07690 2.16018 2.04611 2.14294 2.17030 1.96925 0.00029 -3.14073 3.14052 -0.00026 3.14084 -0.00176 -0.00093 3.13965 3.11517 0.02240 3.13733 -0.00462 -0.02590 -3.12889 3.06658 -0.03640 0.22319 -2.95772 2.81868 -0.36223 -0.00022 3.14093 3.14066 -0.00138 3.13206 -0.00921 -0.00879 3.13313 0.00006 -3.14158 -3.14108 0.00047 0.00012 -3.14143 -3.14051 0.00113 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 2.57805 2.56312 2.34551 2.33951 2.31072 2.66472 2.53178 2.43871 2.65198 1.92378 2.58238 1.90691 1.90832 2.61572 2.72354 2.66587 2.03917 2.59644 2.03852 2.06545 1.85227 2.17675 2.03660 2.06984 2.05662 2.08572 2.09315 2.10328 2.01196 2.11830 2.02361 1.92180 2.02260 2.33878 1.86122 2.19507 2.22690 2.05012 1.94793 2.28513 1.84156 2.23988 2.20175 2.07690 2.16018 2.04611 2.14294 2.17029 1.96925 0.00030 -3.14072 3.14051 -0.00027 3.14085 -0.00175 -0.00093 3.13966 3.11519 0.02238 3.13733 -0.00461 -0.02592 -3.12890 3.06660 -0.03638 0.22319 -2.95772 2.81866 -0.36225 -0.00022 3.14093 3.14066 -0.00138 3.13206 -0.00921 -0.00879 3.13313 0.00006 -3.14157 -3.14108 0.00047 0.00013 -3.14143 -3.14051 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000031 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.929210e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 9 11 5 5 14 11 7 13 14 18 14 19 20 10 13 12 15 12 16 17 1.3642 1.3563 1.2412 1.238 1.2228 1.4101 1.3398 1.2905 1.4034 1.018 1.3665 1.0091 1.0098 1.3842 1.4412 1.4107 1.0791 1.374 1.0787 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 3 7 6 6 14 14 14 19 1 1 10 9 9 12 1 1 5 10 10 11 6 6 9 4 4 7 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 3 11 11 13 14 18 18 19 20 20 10 13 13 12 15 15 5 12 12 11 16 16 9 17 17 7 8 8 106.1274 124.7185 116.6885 118.593 117.8354 119.5029 119.9284 120.5089 115.277 121.37 115.9446 110.1108 115.8866 134.0025 106.6399 125.7684 127.5917 117.4633 111.6082 130.9284 105.5136 128.3355 126.1509 118.9974 123.7691 117.2335 122.7812 124.3488 112.8299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 2 2 3 3 13 13 7 7 6 6 18 18 19 19 20 20 1 1 13 13 1 1 10 10 9 9 15 15 1 1 5 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 9 11 11 11 11 11 11 7 7 13 13 14 14 14 14 14 14 14 14 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 10 13 5 12 1 12 1 12 14 18 9 17 4 8 4 8 4 7 4 7 12 15 12 15 6 17 6 17 11 16 11 16 10 16 10 0.0166 -179.9505 179.9384 -0.0147 179.9572 -0.1006 -0.0533 179.8889 178.4863 1.2835 179.7555 -0.2644 -1.484 -179.2719 175.7022 -2.0857 12.7877 -169.4649 161.4982 -20.7544 -0.0125 179.962 179.9464 -0.0791 179.4536 -0.5278 -0.5035 179.5151 0.0033 -179.999 -179.9706 0.0271 0.0071 -179.9907 -179.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20/rA:20nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.5244,-.6432,.0001;4.8863,.3196,-.0009;3.9355,-1.6591,.0004;-4.5258,1.1551,0;3.8414,-.396,-.0001;-1.9713,.1294,0;-3.0726,-.6547,-.0003;-5.343,-.9912,.0002;.432,.1416,.0001;.7377,1.4623,.0001;2.583,.2086,.0004;2.152,1.5149,.0004;-.8571,-.5293,-.0001;-4.3225,-.0582,-.0003;.0518,2.2974,0;2.7738,2.3991,.0005;-.8316,-1.635,-.0003;-2.9552,-1.6628,-.0005;-6.3165,-.7059,.0005;-5.152,-1.9876,0; 0.000000 3.497050 0.000000 2.616382 2.195285 0.000000 6.311799 9.449110 8.917024 0.000000 2.330150 1.266452 1.266600 8.509756 0.000000 3.580060 6.860237 6.171630 2.752732 5.836397 0.000000 4.597014 8.018313 7.079709 2.321027 6.918838 1.351915 0.000000 6.876212 10.312942 9.302508 2.296610 9.203666 3.553042 2.295201 0.000000 1.345083 4.457855 3.939167 5.060332 3.451525 2.403331 3.593928 5.885054 0.000000 2.247671 4.303097 4.468676 5.272457 3.617490 3.019156 4.358908 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9967 -3.6967 -0.9413 8.8599 -89.7743 -71.7300 -78.0981 34.2203 4.8334 0.7264 -9.9068 8.1375 1.7694 34.2203 4.8334 0.7264 -303.3783 0.2909 -4.5333 -17.2947 -86.2247 -29.5492 13.0123 -0.0787 -4.0340 -4.5492 -4853.5424 -419.9473 -68.6804 517.7626 173.1214 71.5275 3.9169 21.5180 2.5550 -924.2208 -872.8525 -95.5441 30.7195 17.2881 -30.8080 0 -752.0399028 4.973E-9 3.253E-6 -7.3654881,6.0500154,1.3154726,25.4419834,3.5935135,0.5400473 C01 [X(C6H6N4O4)] -3.1461302 -1.454402 -0.3703247 -0.000000377 -0.000001846 -0.000005305 -0.000000124 -0.000004545 -0.000003296 -0.000001215 -0.000003518 -0.000010289 0.000000972 0.000002233 0.000008345 0.000000864 -0.000003379 -0.000005639 0.000000469 0.000000469 0.000001162 -0.000000308 0.000002163 0.000000890 -0.000001896 0.000002377 0.000001593 0.000000191 -0.000001193 0.000000031 0.000000711 -0.000000778 0.000004232 -0.000000245 -0.000002120 -0.000001538 0.000001506 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Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20/rA:20nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:1.55,-.6751,.0129;4.8187,.5026,-.0119;4.0318,-1.5475,.029;-4.4045,1.1581,.1075;3.8877,-.3181,.0049;-1.9441,-.0187,.0172;-3.0799,-.7292,.0271;-5.3793,-.9149,.0827;.4091,.0727,.0007;.7236,1.4204,-.0243;2.5794,.2079,-.0043;2.1316,1.5067,-.0275;-.828,-.6666,.0167;-4.3132,-.0603,.0603;.0142,2.2335,-.0388;2.7477,2.392,-.0445;-.7587,-1.7574,.0281;-3.0426,-1.7462,.0537;-6.2803,-.4835,-.0602;-5.293,-1.8715,-.2292; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 9 11 5 5 14 11 7 13 14 18 14 19 20 10 13 12 15 12 16 17 1.3642 1.3563 1.2412 1.238 1.2228 1.4101 1.3398 1.2905 1.4034 1.018 1.3665 1.0091 1.0098 1.3842 1.4412 1.4107 1.0791 1.374 1.0787 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 2 2 3 7 6 6 14 14 14 19 1 1 10 9 9 12 1 1 5 10 10 11 6 6 9 4 4 7 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 3 11 11 13 14 18 18 19 20 20 10 13 13 12 15 15 5 12 12 11 16 16 9 17 17 7 8 8 106.1274 124.7185 116.6885 118.593 117.8354 119.5029 119.9284 120.5089 115.277 121.37 115.9446 110.1108 115.8866 134.0025 106.6399 125.7684 127.5917 117.4633 111.6082 130.9284 105.5136 128.3355 126.1509 118.9974 123.7691 117.2335 122.7812 124.3488 112.8299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 9 9 2 2 3 3 13 13 7 7 6 6 18 18 19 19 20 20 1 1 13 13 1 1 10 10 9 9 15 15 1 1 5 5 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 7 7 13 13 14 14 14 14 14 14 14 14 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 10 13 5 12 1 12 1 12 14 18 9 17 4 8 4 8 4 7 4 7 12 15 12 15 6 17 6 17 11 16 11 16 10 16 10 16 0.0166 -179.9505 179.9384 -0.0147 179.9572 -0.1006 -0.0533 179.8889 178.4863 1.2835 179.7555 -0.2644 -1.484 -179.2719 175.7022 -2.0857 12.7877 -169.4649 161.4982 -20.7544 -0.0125 179.962 179.9464 -0.0791 179.4536 -0.5278 -0.5035 179.5151 0.0033 -179.999 -179.9706 0.0271 0.0071 -179.9907 -179.9378 0.0645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00307 0.00490 0.00537 0.00660 0.00665 0.01226 0.01292 0.01468 0.01583 0.02114 0.02201 0.03258 0.04164 0.04710 0.05042 0.05858 0.09219 0.10133 0.11426 0.11679 0.11863 0.12418 0.13621 0.15057 0.17692 0.18663 0.20371 0.21617 0.22052 0.24054 0.25679 0.27165 0.27842 0.28355 0.33054 0.34384 0.34424 0.37954 0.38218 0.39058 0.40360 0.41357 0.43814 0.44000 0.44865 0.47335 0.47686 0.48327 0.50576 0.52073 0.57820 0.70224 0.72992 0.83133 Angle between quadratic step and forces= 69.47 degrees. 1 2 0.00001642 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.57805 2.56312 2.34551 2.33951 2.31072 2.66472 2.53178 2.43871 2.65198 1.92378 2.58238 1.90691 1.90832 2.61572 2.72354 2.66587 2.03917 2.59644 2.03852 2.06545 1.85227 2.17675 2.03660 2.06984 2.05662 2.08572 2.09315 2.10328 2.01196 2.11831 2.02361 1.92180 2.02260 2.33879 1.86122 2.19507 2.22690 2.05012 1.94793 2.28513 1.84156 2.23988 2.20175 2.07690 2.16018 2.04611 2.14294 2.17030 1.96925 0.00029 -3.14073 3.14052 -0.00026 3.14084 -0.00176 -0.00093 3.13965 3.11517 0.02240 3.13733 -0.00462 -0.02590 -3.12889 3.06658 -0.03640 0.22319 -2.95772 2.81868 -0.36223 -0.00022 3.14093 3.14066 -0.00138 3.13206 -0.00921 -0.00879 3.13313 0.00006 -3.14158 -3.14108 0.00047 0.00012 -3.14143 -3.14051 0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00000 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00000 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 2.57805 2.56312 2.34551 2.33951 2.31072 2.66473 2.53178 2.43871 2.65198 1.92378 2.58238 1.90692 1.90832 2.61572 2.72354 2.66588 2.03917 2.59644 2.03852 2.06545 1.85227 2.17675 2.03660 2.06984 2.05662 2.08572 2.09315 2.10328 2.01195 2.11830 2.02361 1.92180 2.02260 2.33878 1.86122 2.19507 2.22690 2.05012 1.94793 2.28513 1.84156 2.23988 2.20175 2.07690 2.16018 2.04611 2.14294 2.17029 1.96925 0.00030 -3.14072 3.14051 -0.00026 3.14085 -0.00175 -0.00093 3.13966 3.11520 0.02237 3.13733 -0.00461 -0.02594 -3.12891 3.06661 -0.03637 0.22319 -2.95772 2.81864 -0.36227 -0.00022 3.14093 3.14066 -0.00138 3.13206 -0.00920 -0.00878 3.13314 0.00006 -3.14157 -3.14108 0.00047 0.00013 -3.14143 -3.14051 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000068 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.536655e-11 6-31G(d,p) (6D, 7F) 20 20 20 1.00e+00 60 F 0.000000 3.474420 0.000000 2.630706 2.196262 0.000000 6.231035 9.247194 8.859887 0.000000 2.364783 1.241191 1.238013 8.423185 0.000000 3.555234 6.782881 6.168366 2.728846 5.839475 0.000000 4.630263 7.994135 7.158643 2.307127 6.979746 1.339759 0.000000 6.933870 10.296490 9.432555 2.290900 9.286561 3.550835 2.307601 0.000000 1.364244 4.430550 3.968655 4.935547 3.500536 2.354963 3.580003 5.872603 0.000000 2.252931 4.196745 4.444775 5.136428 3.610439 3.031349 4.369173 6.535319 1.384182 0.000000 1.356346 2.258573 2.278608 7.049128 1.410111 4.529225 5.736463 8.038043 2.174584 2.216938 0.000000 2.258330 2.868571 3.597480 6.546789 2.532737 4.352033 5.671158 7.892448 2.241522 1.410720 1.373979 0.000000 2.378060 5.766538 4.939034 4.016096 4.728587 1.290510 2.252776 4.558572 1.441235 2.600930 3.517936 3.672151 0.000000 5.895545 9.149480 8.476539 1.222778 8.205122 2.369861 1.403368 1.366535 4.724483 5.250576 6.898125 6.633165 3.537782 0.000000 3.289562 5.106824 5.517379 4.550012 4.638589 2.985015 4.284288 6.246376 2.196924 1.079082 3.268691 2.238710 3.020429 4.898747 0.000000 3.293171 2.803554 4.144154 7.259449 2.940557 5.275260 6.611211 8.775013 3.294046 2.245363 2.190936 1.078741 4.705839 7.475388 2.738113 0.000000 2.549879 6.018004 4.795149 4.668803 4.864282 2.104304 2.538692 4.697106 2.171061 3.506883 3.873839 4.360183 1.092987 3.938912 4.065541 5.433027 0.000000 4.716067 8.176867 7.077275 3.208174 7.076088 2.047503 1.018021 2.480355 3.901930 4.921126 5.952242 6.112322 2.463995 2.111016 5.018995 7.117744 2.284060 0.000000 7.833052 11.142842 10.367287 2.498395 10.169593 4.361789 3.211045 1.009096 6.712751 7.258157 8.886876 8.644259 5.455942 2.015766 6.855940 9.474963 5.667325 3.477075 0.000000 6.951028 10.388894 9.334015 3.175066 9.314116 3.835180 2.503656 1.009841 6.028750 6.861285 8.145505 8.159499 4.631212 2.079407 6.712154 9.102986 4.542990 2.271549 1.711638 0.000000 2.9804391 0.2253262 0.2095277 1 -752.039902822 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=486500570. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.53D-14 1.59D-09 XBig12= 6.13D+02 2.27D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.53D-14 1.59D-09 XBig12= 8.48D+01 2.23D+00. 60 vectors produced by pass 2 Test12= 1.53D-14 1.59D-09 XBig12= 8.13D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 1.53D-14 1.59D-09 XBig12= 5.68D-03 1.52D-02. 60 vectors produced by pass 4 Test12= 1.53D-14 1.59D-09 XBig12= 1.76D-05 4.70D-04. 50 vectors produced by pass 5 Test12= 1.53D-14 1.59D-09 XBig12= 1.92D-08 1.85D-05. 19 vectors produced by pass 6 Test12= 1.53D-14 1.59D-09 XBig12= 1.62D-11 6.00D-07. 2 vectors produced by pass 7 Test12= 1.53D-14 1.59D-09 XBig12= 1.53D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 63 vectors. Isotropic polarizability for W= 0.000000 182.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3755.700S 2021-11-12T03:05:57.000 -14.41487 -14.40125 -14.36243 -10.33105 -10.30248 -10.28490 -10.24999 -10.23163 -10.21722 -1.22934 -1.15316 -1.07296 -1.05221 -1.01933 -0.92148 -0.86292 -0.84611 -0.82090 -0.73535 -0.65879 -0.63898 -0.61656 -0.58240 -0.57670 -0.56091 -0.54603 -0.54006 -0.51267 -0.51224 -0.48539 -0.48216 -0.46216 -0.44298 -0.43640 -0.42861 -0.41265 -0.39351 -0.31993 -0.31918 -0.31272 -0.31098 -0.29874 -0.29742 -0.28537 -0.27595 -0.22909 -0.10335 -0.04631 0.03898 0.05289 0.06997 0.08442 0.09190 0.11553 0.13067 0.13942 0.15405 0.15961 0.17895 0.20696 0.22884 0.23180 0.24730 0.29047 0.29299 0.32930 0.35000 0.36756 0.39188 0.42813 0.43563 0.49455 0.49669 0.51723 0.52731 0.53261 0.54556 0.55599 0.56345 0.57521 0.58356 0.58923 0.60325 0.60834 0.64043 0.64618 0.66885 0.66926 0.69935 0.71211 0.74294 0.75482 0.77058 0.78557 0.79313 0.79721 0.80392 0.80619 0.81859 0.82718 0.83706 0.84558 0.84847 0.89930 0.90462 0.91016 0.92697 0.95805 0.97381 0.97737 0.98895 1.00837 1.01849 1.02463 1.04260 1.06145 1.07885 1.09883 1.16413 1.18147 1.19354 1.21300 1.21894 1.25237 1.27105 1.29142 1.29967 1.31224 1.31575 1.32012 1.34887 1.36732 1.38871 1.39601 1.40321 1.45883 1.49657 1.52066 1.52893 1.56112 1.57886 1.59786 1.66456 1.68713 1.71113 1.77452 1.77727 1.78874 1.79802 1.80809 1.82229 1.83050 1.83624 1.84054 1.85555 1.89722 1.90003 1.90976 1.94734 1.95169 1.96232 1.98995 2.01843 2.05328 2.06442 2.07305 2.07808 2.10908 2.12514 2.12899 2.14129 2.17413 2.18567 2.19714 2.22336 2.27128 2.28958 2.31906 2.33630 2.34457 2.35327 2.40014 2.40499 2.41311 2.45560 2.47989 2.49719 2.51567 2.54346 2.55724 2.57348 2.60833 2.61512 2.64287 2.66549 2.67358 2.68198 2.70577 2.72487 2.72750 2.80867 2.82986 2.85917 2.86938 2.87188 2.88783 2.90865 2.94406 3.01452 3.03383 3.03805 3.07437 3.11148 3.15484 3.28636 3.30864 3.35486 3.47775 3.55465 3.61859 3.66961 3.71445 3.82701 3.83488 3.97356 4.00730 4.05326 4.06675 4.15225 4.19911 4.31925 4.40696 4.52642 4.64354 4.74739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N N C C C C C C H H H H H H -0.468819 -0.442805 -0.439222 -0.550324 0.323126 -0.236845 -0.385278 -0.631095 0.341944 -0.138073 0.530910 -0.077718 0.066910 0.746640 0.149111 0.161926 0.139696 0.301561 0.305626 0.302727 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N N C C C C C C -0.468819 -0.442805 -0.439222 -0.550324 0.323126 -0.236845 -0.083716 -0.022742 0.341944 0.011038 0.530910 0.084208 0.206606 0.746640 -0.00000 360.439 6.547 140.858 -1.470 -0.396 47.372 409.101 0.340 203.573 -1.986 -1.098 61.165 -7.3763 -0.0011 -0.0009 -0.0008 2.9486 11.4568 35.4421 51.0440 61.5145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3167 51.0047 61.4875 88.6131 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