Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 (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 162.08249999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;1;2;3;13;14;15;16;17;18;19;20;21/rA:21nO0O0O0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.2301,1.6554,-.2213;-2.6598,1.6655,-.1573;-.6054,2.234,.3674;.2076,-.4284,.2301;-.9747,-2.246,-.2496;-1.4573,1.3468,.0717;1.3441,.3929,.5835;.2145,-1.7861,.0699;-1.0672,.005,-.002;2.107,.8894,-.6372;-1.7784,-1.1345,-.2962;1.4394,-2.5939,.2409;1.0735,1.1799,1.2899;2.0249,-.2261,1.1823;2.4744,.0557,-1.2437;1.4817,1.5152,-1.2819;-2.8282,-1.218,-.5397;1.2427,-3.6397,-.0178;2.2464,-2.2422,-.4084;1.7825,-2.5712,1.2798;2.8954,2.4065,.2978; 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 R21 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 10 21 6 6 7 8 9 8 11 9 10 13 14 12 11 15 16 17 18 19 20 1.4216 0.9724 1.2649 1.265 1.446 1.3671 1.3663 1.3145 1.3724 1.3993 1.5227 1.0916 1.0978 1.4772 1.3751 1.0945 1.0947 1.0809 1.0951 1.0939 1.0943 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 7 7 8 8 2 2 3 4 4 4 10 10 13 4 4 5 4 4 6 1 1 1 7 7 15 5 5 9 8 8 8 18 18 19 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 21 8 9 9 11 3 9 9 10 13 14 13 14 14 5 12 12 6 11 11 7 15 16 15 16 16 9 17 17 18 19 20 19 20 20 107.4834 126.0657 126.4876 107.4466 104.7557 120.3851 119.8077 119.8072 112.522 111.8884 107.4844 114.0726 108.0842 101.9622 111.8008 122.2549 125.9438 123.7335 104.8358 131.4306 109.692 107.8998 108.3933 111.349 111.8609 107.5094 111.1611 120.9202 127.9187 110.2384 111.5436 111.0098 107.4172 107.4808 108.9987 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 21 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 11 11 8 8 2 2 3 3 4 4 4 13 13 13 14 14 14 4 4 4 5 5 5 4 4 6 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 11 11 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 7 15 16 10 13 14 10 13 14 5 12 5 12 6 11 6 11 4 12 9 17 4 11 4 11 1 15 16 1 15 16 1 15 16 18 19 20 18 19 20 5 17 5 17 -59.9444 178.5942 62.4527 90.1417 -139.8818 -28.7359 -90.0058 39.9707 151.1166 179.8774 -0.3641 0.0017 179.7602 0.0924 -179.882 179.9675 -0.007 0.0044 -179.7433 -0.009 -179.9907 -179.9634 0.0036 0.013 179.98 -178.3217 -58.9557 61.3674 52.8291 172.1951 -67.4819 -59.7954 59.5705 179.8936 -175.0568 -55.8122 65.9602 4.6661 123.9108 -114.3168 0.0101 179.9901 -179.9616 0.0185 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 21 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00282 0.00347 0.00493 0.01110 0.01481 0.01806 0.01966 0.02295 0.03926 0.04721 0.04927 0.05127 0.05605 0.05974 0.07305 0.07651 0.09662 0.11332 0.11957 0.12990 0.13767 0.15800 0.15979 0.16072 0.16093 0.16392 0.20726 0.22346 0.24302 0.24384 0.25015 0.25166 0.25954 0.29354 0.30573 0.33780 0.34182 0.34237 0.34288 0.34314 0.34358 0.34896 0.35278 0.36165 0.37038 0.39856 0.42021 0.44015 0.45249 0.49338 0.52604 0.53021 0.57705 0.59244 0.76642 0.78254 -1.39262892e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.68233 1.82781 2.34192 2.34784 2.77732 2.57630 2.63030 2.52986 2.55788 2.66528 2.90347 2.05814 2.06046 2.81888 2.61257 2.06785 2.07162 2.04069 2.06000 2.06766 2.06964 1.88222 2.19110 2.25396 1.83789 1.85019 2.15573 2.04268 2.08477 1.96165 1.89089 1.87609 1.92515 1.91335 1.89495 1.95766 2.16369 2.16175 2.19812 1.86325 2.22180 1.92582 1.86351 1.95589 1.91617 1.91438 1.88686 1.91578 2.15056 2.21684 1.88860 1.95497 1.94752 1.89615 1.89280 1.88238 -1.29857 2.90307 0.84021 1.70301 -2.44846 -0.40385 -1.41153 0.72019 2.76480 -3.12323 0.03245 -0.00339 -3.13090 -0.02438 3.12356 3.14004 0.00479 0.00053 3.12806 0.00263 3.14088 -3.10063 0.03333 0.04324 -3.10599 -3.08045 -1.03115 1.03980 1.09057 3.13987 -1.07237 -0.99517 1.05412 3.12507 -3.10420 -1.01450 1.09792 0.05310 2.14280 -2.02796 -0.00471 3.14038 -3.13984 0.00525 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 2.68233 1.82781 2.34192 2.34784 2.77733 2.57630 2.63030 2.52986 2.55788 2.66528 2.90347 2.05814 2.06046 2.81888 2.61257 2.06785 2.07162 2.04069 2.06000 2.06766 2.06964 1.88222 2.19110 2.25396 1.83789 1.85019 2.15573 2.04268 2.08477 1.96165 1.89089 1.87609 1.92515 1.91335 1.89495 1.95766 2.16368 2.16175 2.19812 1.86325 2.22180 1.92582 1.86351 1.95589 1.91617 1.91438 1.88686 1.91578 2.15056 2.21684 1.88860 1.95496 1.94752 1.89615 1.89280 1.88238 -1.29858 2.90306 0.84020 1.70301 -2.44846 -0.40385 -1.41155 0.72017 2.76478 -3.12324 0.03243 -0.00339 -3.13090 -0.02435 3.12358 3.14005 0.00479 0.00053 3.12806 0.00263 3.14088 -3.10063 0.03334 0.04324 -3.10598 -3.08045 -1.03115 1.03980 1.09057 3.13987 -1.07237 -0.99517 1.05412 3.12507 -3.10420 -1.01450 1.09792 0.05310 2.14280 -2.02796 -0.00471 3.14039 -3.13985 0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000038 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.698231e-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 R21 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 10 21 6 6 7 8 9 8 11 9 10 13 14 12 11 15 16 17 18 19 20 1.4194 0.9672 1.2393 1.2424 1.4697 1.3633 1.3919 1.3387 1.3536 1.4104 1.5364 1.0891 1.0904 1.4917 1.3825 1.0943 1.0963 1.0799 1.0901 1.0942 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 7 7 8 8 2 2 3 4 4 4 10 10 13 4 4 5 4 4 6 1 1 1 7 7 15 5 5 9 8 8 8 18 18 19 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 21 8 9 9 11 3 9 9 10 13 14 13 14 14 5 12 12 6 11 11 7 15 16 15 16 16 9 17 17 18 19 20 19 20 20 107.8434 125.5405 129.1426 105.3031 106.0083 123.514 117.0371 119.4487 112.3942 108.34 107.4919 110.3029 109.6267 108.5727 112.1656 123.9701 123.8591 125.9429 106.7561 127.2998 110.3414 106.7714 112.0645 109.7886 109.6857 108.1089 109.7661 123.2179 127.0157 108.2086 112.0112 111.5844 108.6414 108.4493 107.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 21 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 11 11 8 8 2 2 3 3 4 4 4 13 13 13 14 14 14 4 4 4 5 5 5 4 4 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 11 11 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 7 15 16 10 13 14 10 13 14 5 12 5 12 6 11 6 11 4 12 9 17 4 11 4 11 1 15 16 1 15 16 1 15 16 18 19 20 18 19 20 5 17 5 -74.4023 166.3335 48.1404 97.5755 -140.2865 -23.1387 -80.8744 41.2636 158.4114 -178.9479 1.8592 -0.1942 -179.3871 -1.3968 178.9669 179.9108 0.2746 0.0306 179.2246 0.1508 179.9594 -177.6528 1.9094 2.4775 -177.9603 -176.4966 -59.0806 59.576 62.4851 179.9011 -61.4423 -57.0192 60.3968 179.0535 -177.8578 -58.1268 62.9062 3.0423 122.7733 -116.1937 -0.2699 179.9306 -179.8998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.08249999999998 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;1;2;3;13;14;15;16;17;18;19;20;21/rA:21nO0O0O0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.2301,1.6554,-.2213;-2.6598,1.6655,-.1573;-.6054,2.234,.3674;.2076,-.4284,.2301;-.9747,-2.246,-.2496;-1.4573,1.3468,.0717;1.3441,.3929,.5835;.2145,-1.7861,.0699;-1.0672,.005,-.002;2.107,.8894,-.6372;-1.7784,-1.1345,-.2962;1.4394,-2.5939,.2409;1.0735,1.1799,1.2899;2.0249,-.2261,1.1823;2.4744,.0557,-1.2437;1.4817,1.5152,-1.2819;-2.8282,-1.218,-.5397;1.2427,-3.6397,-.0178;2.2464,-2.2422,-.4084;1.7825,-2.5712,1.2798;2.8954,2.4065,.2978; 0.000000 5.890256 0.000000 3.923316 2.195236 0.000000 3.698850 3.571621 2.787148 0.000000 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1.42610 1.46657 1.51347 1.52864 1.53528 1.55350 1.59026 1.61166 1.65284 1.66744 1.67349 1.72394 1.73806 1.74849 1.77753 1.79875 1.81881 1.83041 1.83982 1.85146 1.87243 1.88875 1.91467 1.92657 1.93743 1.97322 2.00016 2.02650 2.02862 2.05408 2.06493 2.07984 2.10101 2.10698 2.11280 2.13181 2.15616 2.17035 2.19248 2.21080 2.24419 2.25569 2.26747 2.30775 2.32772 2.35866 2.36512 2.38968 2.42879 2.44775 2.45394 2.50469 2.52429 2.55130 2.56400 2.58271 2.60440 2.64372 2.65260 2.66493 2.67596 2.67753 2.69362 2.72511 2.72908 2.78723 2.82373 2.83581 2.84763 2.86273 2.87540 2.90869 2.91124 2.93258 2.99189 3.04599 3.09656 3.14338 3.21775 3.26801 3.29902 3.36753 3.38542 3.41710 3.45414 3.47765 3.53262 3.54556 3.71067 3.85603 3.96751 4.02627 4.08099 4.21230 4.23876 4.31589 4.40011 4.55542 4.59745 4.70508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C H H H H H H H H H -0.560325 -0.440173 -0.447773 -0.489985 -0.516532 0.333401 -0.087607 0.480949 0.495878 0.053829 0.075544 -0.393551 0.156591 0.146125 0.125356 0.118928 0.144853 0.152911 0.156981 0.159849 0.334750 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9561 -1.8673 1.3309 4.5726 -78.7003 -74.3171 -66.7621 0.8168 2.7713 -0.3134 -5.4405 -1.0573 6.4978 0.8168 2.7713 -0.3134 -40.1087 15.7127 2.4935 35.9047 -22.9759 8.8168 -4.5836 4.8695 8.1532 4.3397 -1515.5492 -1166.9053 -132.0153 3.6465 18.8244 12.2707 3.7484 -10.1950 9.3307 -410.0575 -234.8647 -213.3044 30.0598 11.5057 -7.2572 0 -623.899805 5.54E-9 1.325E-6 -4.0448672,-0.7860606,4.8309277,0.6072678,2.0604198,-0.2330157 C01 [X(C6H9N3O3)] 1.5564484 -0.7346631 0.5236225 0.000000583 -0.000001032 0.000001566 0.000001340 0.000001771 0.000002082 0.000001204 0.000000848 0.000002550 -0.000001060 -0.000000123 -0.000001691 -0.000000823 0.000000433 -0.000001928 0.000000011 0.000000705 0.000001109 0.000000346 -0.000000322 0.000001466 -0.000000676 0.000000470 -0.000000962 0.000001105 0.000000179 0.000001347 0.000001272 -0.000000013 0.000000698 -0.000001107 0.000002172 -0.000000630 -0.000001268 -0.000000378 -0.000002363 0.000000928 -0.000001957 0.000001106 0.000000226 -0.000001778 -0.000000164 -0.000000148 0.000000257 0.000000333 0.000000681 0.000000709 0.000001706 -0.000000416 0.000001968 -0.000000515 -0.000001497 -0.000000338 -0.000003225 -0.000001137 -0.000000479 -0.000002312 -0.000000980 -0.000001840 -0.000002383 0.000001417 -0.000001253 0.000002208 162.08249999999998 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;1;2;3;13;14;15;16;17;18;19;20;21/rA:21nO0O0O0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.29,1.6873,-.2285;-2.705,1.526,-.1903;-.6989,2.2464,.2954;.2524,-.4282,.254;-.9898,-2.2225,-.2614;-1.5017,1.3345,.0358;1.4367,.3647,.6128;.2254,-1.7808,.0856;-1.0444,.0012,-.0132;2.109,1.0005,-.6137;-1.7818,-1.1266,-.3226;1.4074,-2.669,.2834;1.1318,1.1358,1.3189;2.1399,-.3036,1.1106;2.4133,.2187,-1.3163;1.3974,1.6596,-1.1247;-2.8294,-1.1675,-.5819;1.1098,-3.6902,.0448;2.2441,-2.3883,-.3634;1.7611,-2.6442,1.3197;3.0259,2.5063,.2131; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N 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 0 162.08249999999998 AuxInfo=1/0/N:7;8;9;10;11;12;4;5;6;1;2;3;13;14;15;16;17;18;19;20;21/rA:21nO0O0O0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.29,1.6873,-.2285;-2.705,1.526,-.1903;-.6989,2.2464,.2954;.2524,-.4282,.254;-.9898,-2.2225,-.2614;-1.5017,1.3345,.0358;1.4367,.3647,.6128;.2254,-1.7808,.0856;-1.0444,.0012,-.0132;2.109,1.0005,-.6137;-1.7818,-1.1266,-.3226;1.4074,-2.669,.2834;1.1318,1.1358,1.3189;2.1399,-.3036,1.1106;2.4133,.2187,-1.3163;1.3974,1.6596,-1.1247;-2.8294,-1.1675,-.5819;1.1098,-3.6902,.0448;2.2441,-2.3883,-.3634;1.7611,-2.6442,1.3197;3.0259,2.5063,.2131; 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 R21 1 1 2 3 4 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 10 21 6 6 7 8 9 8 11 9 10 13 14 12 11 15 16 17 18 19 20 1.4194 0.9672 1.2393 1.2424 1.4697 1.3633 1.3919 1.3387 1.3536 1.4104 1.5364 1.0891 1.0904 1.4917 1.3825 1.0943 1.0963 1.0799 1.0901 1.0942 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 7 7 8 8 2 2 3 4 4 4 10 10 13 4 4 5 4 4 6 1 1 1 7 7 15 5 5 9 8 8 8 18 18 19 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 21 8 9 9 11 3 9 9 10 13 14 13 14 14 5 12 12 6 11 11 7 15 16 15 16 16 9 17 17 18 19 20 19 20 20 107.8434 125.5405 129.1426 105.3031 106.0083 123.514 117.0371 119.4487 112.3942 108.34 107.4919 110.3029 109.6267 108.5727 112.1656 123.9701 123.8591 125.9429 106.7561 127.2998 110.3414 106.7714 112.0645 109.7886 109.6857 108.1089 109.7661 123.2179 127.0157 108.2086 112.0112 111.5844 108.6414 108.4493 107.8524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 21 21 21 8 8 8 9 9 9 7 7 9 9 7 7 8 8 11 11 8 8 2 2 3 3 4 4 4 13 13 13 14 14 14 4 4 4 5 5 5 4 4 6 6 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 11 11 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 7 15 16 10 13 14 10 13 14 5 12 5 12 6 11 6 11 4 12 9 17 4 11 4 11 1 15 16 1 15 16 1 15 16 18 19 20 18 19 20 5 17 5 17 -74.4023 166.3335 48.1404 97.5755 -140.2865 -23.1387 -80.8744 41.2636 158.4114 -178.9479 1.8592 -0.1942 -179.3871 -1.3968 178.9669 179.9108 0.2746 0.0306 179.2246 0.1508 179.9594 -177.6528 1.9094 2.4775 -177.9603 -176.4966 -59.0806 59.576 62.4851 179.9011 -61.4423 -57.0192 60.3968 179.0535 -177.8578 -58.1268 62.9062 3.0423 122.7733 -116.1937 -0.2699 179.9306 -179.8998 0.3008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00239 0.00280 0.00362 0.00638 0.00917 0.01308 0.01722 0.02363 0.04011 0.04316 0.04696 0.04966 0.05332 0.05674 0.05738 0.06354 0.08016 0.10172 0.10786 0.11794 0.12028 0.12478 0.13394 0.14772 0.14811 0.16659 0.16845 0.17612 0.19187 0.20808 0.23299 0.24216 0.24996 0.26905 0.27927 0.31100 0.32262 0.33009 0.33605 0.33736 0.33805 0.34505 0.35230 0.35391 0.35528 0.37465 0.38626 0.39183 0.40848 0.44363 0.46146 0.52026 0.52138 0.54942 0.56850 0.73096 Angle between quadratic step and forces= 72.56 degrees. 1 2 0.00002150 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.68233 1.82781 2.34192 2.34784 2.77732 2.57630 2.63030 2.52986 2.55788 2.66528 2.90347 2.05814 2.06046 2.81888 2.61257 2.06785 2.07162 2.04069 2.06000 2.06766 2.06964 1.88222 2.19110 2.25396 1.83789 1.85019 2.15573 2.04268 2.08477 1.96165 1.89089 1.87609 1.92515 1.91335 1.89495 1.95766 2.16369 2.16175 2.19812 1.86325 2.22180 1.92582 1.86351 1.95589 1.91617 1.91438 1.88686 1.91578 2.15056 2.21684 1.88860 1.95497 1.94752 1.89615 1.89280 1.88238 -1.29857 2.90307 0.84021 1.70301 -2.44846 -0.40385 -1.41153 0.72019 2.76480 -3.12323 0.03245 -0.00339 -3.13090 -0.02438 3.12356 3.14004 0.00479 0.00053 3.12806 0.00263 3.14088 -3.10063 0.03333 0.04324 -3.10599 -3.08045 -1.03115 1.03980 1.09057 3.13987 -1.07237 -0.99517 1.05412 3.12507 -3.10420 -1.01450 1.09792 0.05310 2.14280 -2.02796 -0.00471 3.14038 -3.13984 0.00525 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 -0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -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 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 -0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 2.68233 1.82781 2.34192 2.34784 2.77733 2.57630 2.63030 2.52986 2.55788 2.66528 2.90347 2.05814 2.06046 2.81888 2.61257 2.06785 2.07162 2.04069 2.06000 2.06767 2.06963 1.88222 2.19109 2.25396 1.83789 1.85019 2.15573 2.04268 2.08478 1.96165 1.89089 1.87609 1.92515 1.91335 1.89495 1.95766 2.16369 2.16175 2.19812 1.86325 2.22180 1.92582 1.86351 1.95590 1.91617 1.91438 1.88686 1.91578 2.15056 2.21684 1.88860 1.95496 1.94752 1.89615 1.89280 1.88238 -1.29859 2.90305 0.84019 1.70301 -2.44846 -0.40384 -1.41157 0.72015 2.76476 -3.12326 0.03242 -0.00338 -3.13090 -0.02433 3.12359 3.14005 0.00479 0.00053 3.12806 0.00263 3.14088 -3.10063 0.03335 0.04324 -3.10597 -3.08044 -1.03115 1.03980 1.09057 3.13987 -1.07237 -0.99517 1.05413 3.12507 -3.10423 -1.01453 1.09790 0.05307 2.14277 -2.02799 -0.00471 3.14039 -3.13986 0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000091 0.000021 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.893991e-11 6-31G(d,p) (6D, 7F) 21 21 21 1.00e+00 60 F 0.000000 5.997295 0.000000 4.061746 2.186263 0.000000 3.732969 3.572452 2.839010 0.000000 5.796859 4.122923 4.512860 2.242333 0.000000 4.811901 1.239289 1.242425 2.496250 3.605893 0.000000 2.427273 4.375815 2.863973 1.469697 3.653123 3.147648 0.000000 4.638693 4.427046 4.137239 1.363318 1.338744 3.562355 2.519527 0.000000 4.655794 2.261451 2.292577 1.391895 2.238126 1.410406 2.584578 2.190355 0.000000 1.419427 4.861099 3.203564 2.498252 4.484898 3.683819 1.536449 3.431111 3.362065 0.000000 5.800868 2.811773 3.596126 2.226719 1.353572 2.502764 3.668508 2.150315 1.382515 4.443869 0.000000 4.773204 5.893630 5.347712 2.521189 2.498522 4.955018 3.051648 1.491686 3.637214 3.842224 3.594125 0.000000 2.712184 4.141433 2.373236 2.086507 4.275119 2.936191 1.089119 3.293793 2.792488 2.169821 4.037648 3.952835 0.000000 2.660683 5.339797 3.902004 2.076582 3.919117 4.135195 1.090350 2.626397 3.390559 2.162164 4.255796 2.610764 1.769608 0.000000 2.026958 5.401319 4.049042 2.748469 4.318955 4.289564 2.167136 3.278748 3.701542 1.094261 4.516256 3.451101 3.070405 2.497474 0.000000 2.094184 4.209641 2.599113 2.751512 4.638407 3.139642 2.167307 3.830760 3.154137 1.096253 4.302793 4.551918 2.513115 3.066236 1.773386 0.000000 6.761712 2.724664 4.118694 3.277536 2.144720 2.898987 4.687649 3.186447 2.207967 5.393380 1.079885 4.577493 4.960767 5.320206 5.472332 5.113989 0.000000 5.809054 6.466634 6.211095 3.379332 2.579958 5.662827 4.107486 2.104683 4.274382 4.840965 3.881868 1.090104 4.991426 3.696795 4.339521 5.483703 4.719521 0.000000 4.209844 6.312386 5.529569 2.861908 3.239733 5.296214 3.030485 2.155396 4.080058 3.400794 4.219247 1.094161 4.060399 2.555315 2.780936 4.205059 5.222857 1.774268 0.000000 4.847320 6.294215 5.569461 2.884930 3.200716 5.303225 3.107801 2.150949 4.079886 4.140471 4.189588 1.095204 3.832087 2.380336 3.945941 4.962891 5.183494 1.772976 1.769574 0.000000 0.967236 5.828111 3.734669 4.037974 6.221897 4.680106 2.696640 5.122286 4.784798 1.947226 6.049713 5.422956 2.586185 3.079921 2.819095 2.271170 6.957901 6.488175 4.990106 5.417805 0.000000 1.0663876 0.8985570 0.5114528 1 -623.899805026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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=390479466. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.23D-14 1.52D-09 XBig12= 1.85D+02 1.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.23D-14 1.52D-09 XBig12= 6.50D+01 3.59D+00. 63 vectors produced by pass 2 Test12= 1.23D-14 1.52D-09 XBig12= 4.03D-01 9.16D-02. 63 vectors produced by pass 3 Test12= 1.23D-14 1.52D-09 XBig12= 1.92D-03 8.17D-03. 63 vectors produced by pass 4 Test12= 1.23D-14 1.52D-09 XBig12= 4.86D-06 2.82D-04. 42 vectors produced by pass 5 Test12= 1.23D-14 1.52D-09 XBig12= 5.51D-09 9.02D-06. 13 vectors produced by pass 6 Test12= 1.23D-14 1.52D-09 XBig12= 4.74D-12 2.03D-07. 2 vectors produced by pass 7 Test12= 1.23D-14 1.52D-09 XBig12= 3.96D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.57D-15 Solved reduced A of dimension 372 with 66 vectors. Isotropic polarizability for W= 0.000000 123.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4016.300S 2021-11-11T23:08:05.000 -14.33971 -10.27751 -10.27580 -10.24229 -10.23940 -10.23797 -10.20219 -1.22824 -1.05350 -1.04690 -1.02723 -0.91322 -0.83769 -0.76776 -0.75686 -0.67948 -0.65734 -0.61377 -0.57746 -0.55797 -0.54334 -0.52204 -0.51117 -0.50180 -0.48469 -0.46599 -0.44224 -0.42359 -0.42176 -0.40449 -0.40106 -0.39806 -0.34267 -0.32286 -0.31497 -0.30847 -0.30200 -0.29178 -0.27748 -0.25455 -0.09239 0.01623 0.05878 0.07337 0.08848 0.11638 0.12647 0.13579 0.14477 0.16506 0.17275 0.17519 0.18093 0.19768 0.21734 0.22415 0.23935 0.24709 0.25193 0.28045 0.30456 0.36307 0.38615 0.45026 0.48359 0.49108 0.49870 0.51658 0.52575 0.53738 0.54594 0.56139 0.58286 0.60102 0.62077 0.63998 0.64092 0.65245 0.67257 0.68828 0.70338 0.74885 0.75689 0.76679 0.77751 0.78629 0.79444 0.80915 0.81862 0.83380 0.84452 0.85176 0.86434 0.87075 0.89274 0.91032 0.92883 0.93062 0.96786 0.96989 0.97482 0.99584 1.00858 1.01066 1.03278 1.04306 1.04932 1.11425 1.16984 1.19337 1.21922 1.23880 1.25766 1.27756 1.28199 1.30277 1.33796 1.34514 1.39433 1.41718 1.42610 1.46657 1.51347 1.52864 1.53528 1.55350 1.59026 1.61166 1.65284 1.66744 1.67349 1.72394 1.73806 1.74849 1.77753 1.79875 1.81881 1.83041 1.83982 1.85146 1.87243 1.88875 1.91467 1.92657 1.93743 1.97322 2.00016 2.02650 2.02862 2.05408 2.06493 2.07984 2.10101 2.10698 2.11280 2.13181 2.15616 2.17035 2.19248 2.21080 2.24419 2.25569 2.26747 2.30775 2.32772 2.35866 2.36512 2.38968 2.42879 2.44775 2.45394 2.50469 2.52429 2.55130 2.56400 2.58271 2.60440 2.64372 2.65260 2.66493 2.67596 2.67753 2.69362 2.72511 2.72908 2.78723 2.82373 2.83581 2.84763 2.86273 2.87540 2.90869 2.91124 2.93258 2.99189 3.04599 3.09656 3.14338 3.21775 3.26801 3.29902 3.36753 3.38542 3.41710 3.45414 3.47765 3.53262 3.54556 3.71067 3.85603 3.96751 4.02627 4.08099 4.21230 4.23876 4.31589 4.40011 4.55542 4.59745 4.70508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C H H H H H H H H H -0.560325 -0.440175 -0.447772 -0.489984 -0.516532 0.333401 -0.087607 0.480950 0.495879 0.053829 0.075544 -0.393551 0.156591 0.146125 0.125356 0.118928 0.144853 0.152911 0.156981 0.159849 0.334750 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N N C C C C C C -0.225575 -0.440175 -0.447772 -0.489984 -0.516532 0.333401 0.215109 0.480950 0.495879 0.298113 0.220397 0.076190 0.00000 141.439 -11.003 160.088 13.173 6.832 69.856 177.467 -6.267 206.032 19.951 13.399 84.582 -7.0479 -0.0009 0.0007 0.0009 3.1714 8.2351 51.1153 64.7060 100.1502 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 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.0894 64.6944 100.1400 120.5276 142.1391 152.8286 215.2551 291.1970 303.1176 333.2720 339.6010 346.3320 397.2801 457.7832 577.8464 611.7891 684.1930 701.6302 750.7329 781.1070 798.5361 832.2823 890.5707 975.6522 1012.3565 1036.3808 1061.9396 1067.2326 1109.4497 1181.9276 1215.5743 1215.9189 1302.3826 1310.8896 1354.9956 1385.9611 1402.9486 1409.9041 1427.1777 1431.1970 1465.1064 1483.4693 1486.1964 1507.4316 1511.2864 1519.4470 1549.8527 1580.1551 3049.3299 3057.8484 3105.4012 3116.7746 3118.5732 3168.2906 3176.0113 3281.4086 3806.9977 8.5676 5.9865 4.0236 2.1883 1.0746 4.5806 5.4483 5.2081 1.6327 2.6963 2.2623 3.4814 5.4728 5.6851 4.6448 4.4187 4.4168 4.6581 10.5761 1.7866 2.0517 11.3352 1.4255 3.1636 1.5393 3.2400 1.6269 3.0368 2.0967 2.0137 1.8519 2.4139 5.8577 1.5186 1.2514 2.1971 1.4085 1.8048 1.7356 1.5907 1.8622 1.1620 1.0992 2.1441 4.9899 1.1008 4.0142 8.3808 1.0595 1.0394 1.1066 1.0643 1.0956 1.1005 1.1082 1.0983 1.0666 0.0132 0.0148 0.0238 0.0187 0.0128 0.0630 0.1487 0.2602 0.0884 0.1764 0.1537 0.2460 0.5089 0.7020 0.9138 0.9744 1.2182 1.3511 3.5119 0.6422 0.7708 4.6262 0.6661 1.7743 0.9295 2.0504 1.0809 2.0379 1.5206 1.6574 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