Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 84 85 401 (5D, 7F) def2SVP 105 105 C1[X(C14H13BN5O4)] C1[X(C14H13BN5O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 312.9918999999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;30,34,22,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s22;s22;s25;s24;s25;s24;s28;s30;s30;s30;s29;s34;s34;s34;/rC:1.1917,-.7399,-1.8417;2.3423,-1.195,-2.464;3.019,-2.2825,-1.9241;2.5193,-2.894,-.7737;1.3632,-2.3988,-.2011;.6349,.131,-2.1879;2.7052,-.6776,-3.3513;3.9336,-2.6521,-2.3917;3.0195,-3.7491,-.3192;.9051,-2.8205,.6949;-2.6404,-.3734,-.3062;-2.4374,-1.3446,.8257;-.5134,-.7526,-.0106;.7196,-1.3449,-.7383;-1.5339,-.0657,-.8731;-1.2006,-1.6452,.9778;-3.5117,-1.8734,1.6351;-3.9238,.1654,-.696;-4.3858,-2.2882,2.2687;-4.9523,.5996,-.9979;-.0384,.2462,.7234;.4474,1.3957,1.5683;-.2777,1.154,2.3469;1.8552,1.0636,1.8438;.0628,2.451,.6115;.7921,2.9935,-.1842;2.7744,1.1301,1.0621;-1.248,2.6843,.6974;1.9932,.6002,3.0937;-1.8065,3.5179,-.3078;-2.8729,3.6048,-.0736;-1.3304,4.5085,-.3056;-1.6723,3.0495,-1.2936;3.2938,.1799,3.4657;4.0085,1.0133,3.4038;3.2174,-.1771,4.4985;3.6465,-.6297,2.8096; /usr/local/CompChem/Gaussian/g16/g16 Output=2_TS_2COOMe_2.log chk=2_TS_2COOMe_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 14 3 7 4 8 5 9 10 14 12 15 18 16 17 14 15 16 21 19 20 22 23 24 25 27 29 26 28 30 34 31 32 33 35 36 37 1.385 1.0901 1.3441 1.3899 1.0894 1.3954 1.0917 1.3819 1.0899 1.0911 1.3467 1.5052 1.2808 1.4454 1.2819 1.4453 1.5494 1.5024 1.4987 1.3274 1.1565 1.1565 1.507 1.0911 1.4724 1.4756 1.2086 1.3401 1.208 1.3342 1.4203 1.4166 1.0952 1.0991 1.0997 1.0996 1.0954 1.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 21 21 21 23 23 24 22 22 27 22 22 26 25 24 28 28 28 31 31 32 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 22 22 22 22 22 22 24 24 24 25 25 25 28 29 30 30 30 30 30 30 34 34 34 34 34 34 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 23 24 25 24 25 25 27 29 29 26 28 28 30 34 31 32 33 32 33 33 35 36 37 36 37 37 122.9683 120.8457 116.1642 119.1458 119.1154 121.7249 119.2608 120.4228 120.3159 118.9551 121.5507 119.4941 123.5752 120.999 115.4247 111.8001 124.2669 123.9264 111.7534 123.8501 124.3962 116.4713 116.5453 105.2263 109.845 102.5047 104.3298 120.7887 119.536 119.4866 102.8789 102.9742 90.966 103.9528 95.6206 116.8703 116.6113 122.1298 126.4254 110.5439 122.9578 126.2274 109.8393 123.8495 116.3192 116.2352 106.1457 110.9312 109.6611 110.4788 110.143 109.4381 110.9243 106.2733 110.8602 110.2073 108.4066 110.1711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 A63 A64 12 11 13 12 11 13 17 18 21 17 18 21 19 20 22 19 20 22 20 19 30 20 19 30 -1 -1 -1 -2 -2 -2 178.9357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6888 178.6041 179.7635 179.55 178.2496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 14 14 14 15 15 15 16 16 16 21 21 23 23 25 25 21 21 23 23 24 24 22 27 22 26 25 25 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 28 28 28 29 29 29 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 29 29 28 28 30 30 30 34 34 34 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 23 24 25 23 24 25 23 24 25 27 29 27 29 27 29 26 28 26 28 26 28 34 34 30 30 31 32 33 35 36 37 177.487 -1.183 -0.7489 -179.4189 0.8262 175.8093 -177.5248 -2.5418 0.3689 -179.3683 179.0028 -0.7344 -0.0715 179.9746 179.6659 -0.2879 179.7565 0.1373 -0.2887 -179.9079 -0.5164 -175.5019 179.8349 4.8494 0.3302 -179.466 -178.7653 1.4385 -5.4288 173.6704 4.9807 -175.2244 32.3094 -152.6416 164.5843 -20.3667 -80.4099 94.6391 143.7987 8.5244 -101.9363 -143.5715 -8.3339 100.9213 -144.1889 -26.2258 99.05 93.4307 -148.6063 -23.3304 -20.6751 97.288 -137.4362 73.7371 -103.2125 172.0951 -4.8544 -32.2371 150.8133 -97.8758 78.8825 168.2106 -15.0312 12.4839 -170.7578 176.9691 -0.1058 -170.1669 6.6844 -179.4339 -59.3883 61.6103 61.0513 -179.1566 -59.4438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 425 A 401 A 691 425 1974.2226511948 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 58 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.13801 0.00177 0.00253 0.00282 0.00464 0.00723 0.01186 0.01483 0.01557 0.01679 0.01762 0.01827 0.01990 0.02125 0.02257 0.02429 0.02502 0.02600 0.02813 0.02938 0.03066 0.03125 0.03297 0.03537 0.04021 0.04755 0.04966 0.05165 0.05213 0.05389 0.06538 0.06943 0.07298 0.07857 0.08030 0.08154 0.08160 0.08395 0.08444 0.09056 0.09697 0.10915 0.11487 0.12119 0.12711 0.13053 0.13194 0.13331 0.13582 0.15399 0.15501 0.15644 0.18119 0.18642 0.18909 0.18998 0.19093 0.19174 0.19267 0.20043 0.20483 0.20918 0.21624 0.23387 0.25408 0.25575 0.25840 0.26048 0.27194 0.27980 0.28689 0.30395 0.34378 0.34522 0.34571 0.34729 0.35512 0.35639 0.35715 0.36159 0.36756 0.36777 0.37120 0.37214 0.37304 0.37408 0.37496 0.39540 0.39785 0.40247 0.44268 0.45393 0.45980 0.49532 0.50981 0.51336 0.52943 0.56533 0.61932 0.70292 0.74599 0.90257 0.91643 1.30277 1.30363 1.818005320e-08 -1.68822014e-08 Linear search 1 2 0.00048344 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61761 2.06002 2.53952 2.62647 2.05871 2.63683 2.06301 2.61165 2.05970 2.06189 2.54443 2.84793 2.41742 2.73235 2.41929 2.73218 2.93359 2.84665 2.83968 2.48086 2.18530 2.18538 3.18303 2.06150 2.78024 2.78621 2.28406 2.53282 2.28314 2.52157 2.68398 2.67682 2.06965 2.07697 2.07808 2.07804 2.07000 2.07907 2.14554 2.10936 2.02791 2.07952 2.07891 2.12452 2.08131 2.10186 2.10001 2.07607 2.12151 2.08561 2.15629 2.11216 2.01471 1.95163 2.16782 2.16366 1.95092 2.16070 2.17155 2.02300 2.02383 1.84385 1.91140 1.80068 1.83497 2.10787 2.08648 2.08556 1.79784 1.79956 1.69049 1.72061 1.64121 2.04264 2.03872 2.13572 2.20718 1.92879 2.14596 2.20312 1.91738 2.16138 2.02988 2.02850 1.85260 1.93604 1.91403 1.92805 1.92265 1.90993 1.93607 1.85486 1.93493 1.92342 1.89192 1.92287 3.12281 3.13552 2.91202 3.13762 3.13399 3.52667 3.09783 -0.02070 -0.01316 -3.13169 0.01456 3.06878 -3.09841 -0.04419 0.00629 -3.13080 3.12420 -0.01289 -0.00092 3.14105 3.13617 -0.00505 3.13650 0.00212 -0.00546 -3.13984 -0.00896 -3.06323 3.13929 0.08502 0.00591 -3.12971 -3.12303 0.02453 -0.09631 3.03267 0.08828 -3.05932 0.58077 -2.64707 2.85854 -0.36930 -1.40058 1.65477 2.48068 0.15055 -1.79652 -2.47684 -0.14714 1.77730 -2.63752 -0.52224 1.60888 1.59541 -2.57249 -0.44138 -0.45017 1.66511 -2.48696 1.21621 -1.87233 3.00123 -0.08730 -0.53549 2.65916 -1.59580 1.49221 2.94600 -0.24917 0.19871 -2.99646 3.08951 -0.00123 -2.97533 0.11422 -3.13146 -1.03650 1.07516 1.06612 -3.12630 -1.03684 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 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00003 -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 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00029 -0.00029 -0.00028 -0.00035 -0.00035 -0.00034 0.00006 0.00007 -0.00007 -0.00006 -0.00009 -0.00008 0.00002 -0.00003 0.00021 0.00016 0.00022 0.00017 -0.00001 -0.00000 0.00016 0.00012 0.00006 0.00006 0.00008 -0.00037 -0.00035 -0.00037 2.61760 2.06001 2.53952 2.62647 2.05871 2.63683 2.06301 2.61165 2.05970 2.06189 2.54444 2.84792 2.41744 2.73235 2.41931 2.73218 2.93358 2.84661 2.83964 2.48103 2.18530 2.18538 3.18235 2.06150 2.78025 2.78622 2.28406 2.53282 2.28314 2.52157 2.68397 2.67682 2.06965 2.07697 2.07808 2.07804 2.07000 2.07907 2.14554 2.10937 2.02790 2.07952 2.07891 2.12452 2.08131 2.10186 2.10001 2.07607 2.12151 2.08561 2.15628 2.11217 2.01471 1.95163 2.16782 2.16366 1.95092 2.16070 2.17155 2.02300 2.02384 1.84384 1.91144 1.80066 1.83494 2.10786 2.08650 2.08554 1.79783 1.79954 1.69030 1.72076 1.64125 2.04264 2.03871 2.13572 2.20718 1.92878 2.14596 2.20313 1.91737 2.16137 2.02989 2.02850 1.85260 1.93605 1.91402 1.92805 1.92263 1.90994 1.93607 1.85486 1.93492 1.92343 1.89193 1.92286 3.12280 3.13551 2.91213 3.13762 3.13400 3.52663 3.09783 -0.02071 -0.01313 -3.13167 0.01454 3.06874 -3.09840 -0.04421 0.00628 -3.13080 3.12419 -0.01289 -0.00094 3.14105 3.13615 -0.00505 3.13651 0.00214 -0.00546 -3.13984 -0.00897 -3.06322 3.13928 0.08504 0.00590 -3.12973 -3.12305 0.02450 -0.09627 3.03271 0.08827 -3.05933 0.58049 -2.64737 2.85832 -0.36954 -1.40083 1.65450 2.48069 0.15051 -1.79653 -2.47685 -0.14710 1.77730 -2.63779 -0.52251 1.60862 1.59513 -2.57278 -0.44166 -0.45052 1.66476 -2.48730 1.21627 -1.87226 3.00116 -0.08736 -0.53557 2.65908 -1.59578 1.49218 2.94621 -0.24901 0.19893 -2.99629 3.08951 -0.00123 -2.97517 0.11434 -3.13141 -1.03645 1.07524 1.06576 -3.12665 -1.03721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001614 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 6.489435e-10 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 14 3 7 4 8 5 9 10 14 12 15 18 16 17 14 15 16 21 19 20 22 23 24 25 27 29 26 28 30 34 31 32 33 35 36 37 1.3852 1.0901 1.3439 1.3899 1.0894 1.3954 1.0917 1.382 1.0899 1.0911 1.3465 1.5071 1.2792 1.4459 1.2802 1.4458 1.5524 1.5064 1.5027 1.3128 1.1564 1.1565 1.6844 1.0909 1.4712 1.4744 1.2087 1.3403 1.2082 1.3344 1.4203 1.4165 1.0952 1.0991 1.0997 1.0997 1.0954 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 21 21 21 23 23 24 22 22 27 22 22 26 25 24 28 28 28 31 31 32 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 22 22 22 22 22 22 24 24 24 25 25 25 28 29 30 30 30 30 30 30 34 34 34 34 34 34 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 23 24 25 24 25 25 27 29 29 26 28 28 30 34 31 32 33 32 33 33 35 36 37 36 37 37 122.9303 120.8576 116.1906 119.1475 119.1126 121.7263 119.2501 120.4279 120.3215 118.95 121.5533 119.4967 123.5463 121.0181 115.4345 111.8204 124.2067 123.9687 111.7795 123.7992 124.4204 115.9093 115.957 105.6446 109.5154 103.1714 105.1363 120.772 119.5464 119.4938 103.0088 103.107 96.8577 98.5837 94.0344 117.0344 116.8103 122.3678 126.4619 110.5113 122.9544 126.2293 109.8578 123.8378 116.3037 116.2244 106.1463 110.927 109.6656 110.4694 110.1595 109.4307 110.9286 106.2757 110.8632 110.204 108.3992 110.1723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 A62 A63 12 11 13 12 11 17 18 21 17 18 19 20 22 19 20 20 19 30 20 19 -1 -1 -1 -2 -2 178.9236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6521 166.8466 179.7723 179.5643 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 14 14 14 15 15 15 16 16 16 21 21 23 23 25 25 21 21 23 23 24 24 22 27 22 26 25 25 25 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 28 28 28 29 29 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 29 29 28 28 30 30 30 34 34 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 23 24 25 23 24 25 23 24 25 27 29 27 29 27 29 26 28 26 28 26 28 34 34 30 30 31 32 33 35 36 177.4928 -1.186 -0.7538 -179.4326 0.834 175.8282 -177.526 -2.5318 0.3603 -179.3816 179.0032 -0.7387 -0.0529 179.9686 179.6893 -0.2892 179.708 0.1213 -0.3131 -179.8998 -0.5135 -175.5104 179.8679 4.871 0.3388 -179.3193 -178.9365 1.4054 -5.518 173.7594 5.0581 -175.2863 33.2755 -151.6657 163.7821 -21.1591 -80.2472 94.8116 142.1322 8.6259 -102.9331 -141.9123 -8.4304 101.8316 -151.1186 -29.922 92.1821 91.4104 -147.393 -25.2889 -25.793 95.4036 -142.4923 69.6836 -107.2764 171.958 -5.002 -30.6812 152.3588 -91.4324 85.4975 168.7936 -14.2764 11.3854 -171.6847 177.016 -0.0704 -170.474 6.5446 -179.4197 -59.3873 61.6023 61.0843 -179.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0279009292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.9918999999999 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0.3000832 0.1861519 0.1616450 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= 423 423 423 423 423 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 422 422 422 422 422 MxSgAt= 37 MxSgA2= 37. 1 0.7676 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11153 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 5.35D-14 1.00D-09 XBig12= 2.55D-01 1.45D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 4.45D-02 4.26D-02. 108 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 4.45D-03 1.40D-02. 108 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 1.43D-04 1.78D-03. 108 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 2.47D-06 1.55D-04. 108 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 2.64D-08 2.31D-05. 108 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 2.94D-10 1.64D-06. 87 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 2.77D-12 1.83D-07. 34 vectors produced by pass 8 Test12= 5.35D-14 1.00D-09 XBig12= 2.50D-14 1.20D-08. 4 vectors produced by pass 9 Test12= 5.35D-14 1.00D-09 XBig12= 5.80D-16 1.35D-09. 4 vectors produced by pass 10 Test12= 5.35D-14 1.00D-09 XBig12= 4.00D-15 5.16D-09. 4 vectors produced by pass 11 Test12= 5.35D-14 1.00D-09 XBig12= 1.45D-15 2.00D-09. 3 vectors produced by pass 12 Test12= 5.35D-14 1.00D-09 XBig12= 1.37D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 892 with 114 vectors. 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-0.000188795 0.000117653 -0.000185345 -0.000265670 -0.000448165 0.000685878 -0.000260232 -0.000478077 0.000358743 -0.000081649 0.000048143 -0.000118768 -0.000130381 -0.000059543 0.000015297 0.000093122 0.000178156 0.000049435 -0.000137918 0.014589711 0.004094488 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7655 0.7641 0.7682 0.7680 0.7697 0.7705 0.7670 0.7657 0.7661 0.7656 0.7660 0.7625 0.7624 0.7639 0.7647 0.7670 0.7655 0.7611 0.7644 0.7652 0.7674 0.7651 0.7644 0.7642 0.7644 0.7646 0.7649 0.7634 0.7668 0.7660 0.7641 0.7647 0.7647 0.7662 0.7633 0.7644 0.7650 0.7641 0.7645 0.7652 0.7639 0.7643 0.7646 0.7645 0.7652 0.7654 0.7646 0.7645 0.7655 0.7648 0.7647 0.7646 0.7645 0.7644 0.7645 0.7645 open 1 1 1 -1139.54970801917 -1139.54970968751 -0.000001668332 -1139.54970981290 -0.000000125394 -1139.54970982097 -0.000000008072 -1139.54970982598 -0.000000005012 -1139.54970982619 -0.000000000203 -1139.54970982626 -0.000000000077 -1139.54970982628 -0.000000000017 -1139.54970982627 0.000000000010 -1139.54970982632 -0.000000000051 -1139.54970983 10 0.7645 1.129018674026e+03 -6.650471701183e+03 2.383945810902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572492352 LenY= 1572311286 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. 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1.45990 1.47497 1.50199 1.51735 1.52698 1.54056 1.55365 1.56704 1.58448 1.59500 1.60107 1.62651 1.63791 1.65230 1.65731 1.66882 1.68072 1.68833 1.69426 1.70740 1.71202 1.71475 1.73434 1.75259 1.77042 1.77693 1.78780 1.79438 1.79637 1.80256 1.80626 1.81688 1.82025 1.82879 1.83428 1.84469 1.84659 1.86769 1.87567 1.90545 1.91626 1.92429 1.93516 1.93985 1.95332 1.96462 1.96948 1.97664 1.98306 1.99033 1.99817 2.01236 2.01526 2.02322 2.02815 2.03053 2.04712 2.05541 2.07073 2.07837 2.08455 2.10824 2.13266 2.14685 2.16115 2.16912 2.19108 2.19505 2.22461 2.23333 2.24592 2.25460 2.27013 2.27615 2.29049 2.34140 2.34344 2.34460 2.34933 2.35305 2.36435 2.38362 2.38700 2.40661 2.41060 2.42255 2.43469 2.44830 2.46915 2.47905 2.48308 2.48824 2.52324 2.55788 2.58450 2.60938 2.65555 2.66479 2.66676 2.68246 2.71444 2.72844 2.73305 2.73983 2.74575 2.75152 2.75962 2.76391 2.76852 2.77836 2.78871 2.79515 2.82728 2.83686 2.85086 2.87534 2.88162 2.89858 2.90319 2.94477 2.95538 2.96509 2.98224 2.98553 2.99510 3.01571 3.03013 3.05612 3.06159 3.06292 3.08042 3.11776 3.12351 3.12852 3.13613 3.14860 3.17916 3.19528 3.23544 3.26661 3.28969 3.32710 3.32943 3.34349 3.36693 3.51338 3.52239 3.54135 3.55087 3.68191 3.68660 3.71938 3.72760 3.78680 3.80553 2-A. 3.91426159e+00 -8.52603846e-01 -7.31635775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9491 -2.1671 -1.8596 10.3508 -157.7766 -127.4949 -133.0988 -21.3855 6.6367 11.9021 -18.3198 11.9619 6.3579 -21.3855 6.6367 11.9021 307.3452 33.1035 -21.6296 56.1974 5.4733 -12.1686 85.5689 18.4277 -24.3570 -7.7097 -6281.5958 -2592.3870 -1687.3397 -222.0366 172.3948 -228.5661 3.1980 89.1339 57.4999 -1352.1782 -1183.5809 -789.7427 226.0246 87.9456 -111.6710 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1139.5497098 0.764534 0. 0.750146 5.052E-9 7.689E-6 -13.7298086,6.1316344,7.5981742,-17.1362029,1.0470781,7.8903047 C01 [X(C14H13B1N5O4)] 3.9677368 -0.7206647 -0.5668994 -0.000003814 -0.000005202 -0.000001079 0.000001381 -0.000005494 -0.000001114 -0.000001931 -0.000001164 0.000000656 -0.000002186 -0.000002768 0.000002771 -0.000000082 -0.000000672 0.000001852 0.000001374 -0.000003188 -0.000000937 0.000000730 -0.000003073 0.000001349 -0.000000453 -0.000003350 0.000002630 -0.000001667 -0.000001799 0.000003145 -0.000000906 0.000000068 0.000002463 0.000003262 0.000003219 -0.000004938 0.000003806 -0.000001917 0.000002274 0.000012649 0.000025308 0.000027926 -0.000004013 -0.000004010 -0.000009477 -0.000008392 0.000000099 -0.000003906 -0.000005646 -0.000005234 -0.000001335 -0.000002017 0.000002332 0.000001524 -0.000000419 0.000002319 -0.000000620 -0.000001203 0.000003542 0.000000885 0.000000763 0.000001111 -0.000001495 -0.000020184 -0.000028616 -0.000014833 0.000028853 0.000038141 0.000010254 -0.000009005 -0.000010887 -0.000005694 -0.000004075 0.000003093 -0.000001841 0.000001568 -0.000010381 -0.000001733 0.000002161 0.000001763 -0.000002718 0.000002739 0.000002765 0.000008218 0.000003102 0.000005460 -0.000002233 -0.000000109 -0.000001129 -0.000001483 0.000001195 -0.000002899 -0.000004006 0.000001476 0.000000618 -0.000003748 0.000001778 0.000000113 -0.000003030 0.000001328 -0.000001264 -0.000002377 -0.000000059 0.000001091 0.000000479 -0.000000337 -0.000000088 -0.000000469 -0.000000303 0.000002081 0.000000481 -0.000001364 0.000000012 0.000002159 312.9918999999999 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;30,34,22,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s22;s22;s25;s24;s25;s24;s28;s30;s30;s30;s29;s34;s34;s34;/rC:1.1622,-.505,-1.5274;2.346,-.8795,-2.1414;2.9837,-2.0436,-1.729;2.4128,-2.8103,-.7125;1.2266,-2.3886,-.1424;.6319,.415,-1.7741;2.764,-.2424,-2.92;3.9229,-2.3531,-2.1915;2.8804,-3.7297,-.3604;.7132,-2.9315,.6527;-2.7608,-.3552,-.2254;-2.6292,-1.4851,.7631;-.6528,-.7621,.1794;.6215,-1.2587,-.5551;-1.6208,.0394,-.651;-1.4046,-1.7985,.966;-3.7549,-2.1362,1.395;-4.0206,.2258,-.6327;-4.6689,-2.6464,1.8865;-5.0311,.6914,-.9481;-.2324,.106,1.07;.5759,1.4866,1.597;.0064,1.6279,2.5166;1.9252,.9147,1.7273;.1703,2.2951,.4327;.7859,2.4197,-.5994;2.6459,.5614,.8236;-1.0307,2.8339,.6513;2.2498,.7667,3.0192;-1.6478,3.4678,-.4599;-2.6058,3.8547,-.0965;-1.0224,4.2869,-.8418;-1.8152,2.7319,-1.2597;3.5032,.1625,3.2844;4.3246,.7611,2.8645;3.5935,.1085,4.3748;3.5515,-.8469,2.8493; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 105 C1[X(C14H13BN5O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.9918999999999 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;30,34,22,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s22;s22;s25;s24;s25;s24;s28;s30;s30;s30;s29;s34;s34;s34;/rC:1.1622,-.505,-1.5274;2.346,-.8795,-2.1414;2.9837,-2.0436,-1.729;2.4128,-2.8103,-.7125;1.2266,-2.3886,-.1424;.6319,.415,-1.7741;2.764,-.2424,-2.92;3.9229,-2.3531,-2.1915;2.8804,-3.7297,-.3604;.7132,-2.9315,.6527;-2.7608,-.3552,-.2254;-2.6292,-1.4851,.7631;-.6528,-.7621,.1794;.6215,-1.2587,-.5551;-1.6208,.0394,-.651;-1.4046,-1.7985,.966;-3.7549,-2.1362,1.395;-4.0206,.2258,-.6327;-4.6689,-2.6464,1.8865;-5.0311,.6914,-.9481;-.2324,.106,1.07;.5759,1.4866,1.597;.0064,1.6279,2.5166;1.9252,.9147,1.7273;.1703,2.2951,.4327;.7859,2.4197,-.5994;2.6459,.5614,.8236;-1.0307,2.8339,.6513;2.2498,.7667,3.0192;-1.6478,3.4678,-.4599;-2.6058,3.8547,-.0965;-1.0224,4.2869,-.8418;-1.8152,2.7319,-1.2597;3.5032,.1625,3.2844;4.3246,.7611,2.8645;3.5935,.1085,4.3748;3.5515,-.8469,2.8493; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_TS_2COOMe_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 11 11 11 12 12 13 13 13 13 17 18 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 14 3 7 4 8 5 9 10 14 12 15 18 16 17 14 15 16 21 19 20 22 23 24 25 27 29 26 28 30 34 31 32 33 35 36 37 1.3852 1.0901 1.3439 1.3899 1.0894 1.3954 1.0917 1.382 1.0899 1.0911 1.3465 1.5071 1.2792 1.4459 1.2802 1.4458 1.5524 1.5064 1.5027 1.3128 1.1564 1.1565 1.6844 1.0909 1.4712 1.4744 1.2087 1.3403 1.2082 1.3344 1.4203 1.4165 1.0952 1.0991 1.0997 1.0997 1.0954 1.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 10 12 12 15 11 11 16 14 14 14 15 15 16 1 1 5 11 12 21 21 21 23 23 24 22 22 27 22 22 26 25 24 28 28 28 31 31 32 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 16 22 22 22 22 22 22 24 24 24 25 25 25 28 29 30 30 30 30 30 30 34 34 34 34 34 34 6 14 14 3 7 7 4 8 8 5 9 9 10 14 14 15 18 18 16 17 17 15 16 21 16 21 21 5 13 13 13 13 23 24 25 24 25 25 27 29 29 26 28 28 30 34 31 32 33 32 33 33 35 36 37 36 37 37 122.9303 120.8576 116.1906 119.1475 119.1126 121.7263 119.2501 120.4279 120.3215 118.95 121.5533 119.4967 123.5463 121.0181 115.4345 111.8204 124.2067 123.9687 111.7795 123.7992 124.4204 115.9093 115.957 105.6446 109.5154 103.1714 105.1363 120.772 119.5464 119.4938 103.0088 103.107 96.8577 98.5837 94.0344 117.0344 116.8103 122.3678 126.4619 110.5113 122.9544 126.2293 109.8578 123.8378 116.3037 116.2244 106.1463 110.927 109.6656 110.4694 110.1595 109.4307 110.9286 106.2757 110.8632 110.204 108.3992 110.1723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 A63 A64 12 11 13 12 11 13 17 18 21 17 18 21 19 20 22 19 20 22 20 19 30 20 19 30 -1 -1 -1 -2 -2 -2 178.9236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6521 166.8466 179.7723 179.5643 202.0636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 14 14 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 15 15 18 18 12 18 11 17 15 15 16 16 21 21 14 16 21 14 15 21 14 14 14 15 15 15 16 16 16 21 21 23 23 25 25 21 21 23 23 24 24 22 27 22 26 25 25 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 28 28 28 29 29 29 2 2 2 2 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 14 14 14 14 12 12 12 12 15 15 16 16 14 14 14 14 14 14 15 15 15 16 16 16 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 29 29 28 28 30 30 30 34 34 34 3 7 3 7 5 13 5 13 4 8 4 8 5 9 5 9 10 14 10 14 1 13 1 13 16 17 16 17 13 13 13 13 1 5 1 5 1 5 11 11 11 12 12 12 23 24 25 23 24 25 23 24 25 27 29 27 29 27 29 26 28 26 28 26 28 34 34 30 30 31 32 33 35 36 37 177.4928 -1.186 -0.7538 -179.4326 0.834 175.8282 -177.526 -2.5318 0.3603 -179.3816 179.0032 -0.7387 -0.0529 179.9686 179.6893 -0.2892 179.708 0.1213 -0.3131 -179.8998 -0.5135 -175.5104 179.8679 4.871 0.3388 -179.3193 -178.9365 1.4054 -5.518 173.7594 5.0581 -175.2863 33.2755 -151.6657 163.7821 -21.1591 -80.2472 94.8116 142.1322 8.6259 -102.9331 -141.9123 -8.4304 101.8316 -151.1186 -29.922 92.1821 91.4104 -147.393 -25.2889 -25.793 95.4036 -142.4923 69.6836 -107.2764 171.958 -5.002 -30.6812 152.3588 -91.4324 85.4975 168.7936 -14.2764 11.3854 -171.6847 177.016 -0.0704 -170.474 6.5446 -179.4197 -59.3873 61.6023 61.0843 -179.1237 -59.4063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03072 0.00190 0.00252 0.00264 0.00353 0.00680 0.00883 0.01269 0.01421 0.01688 0.01722 0.01747 0.01906 0.02100 0.02145 0.02293 0.02452 0.02510 0.02568 0.02749 0.03025 0.03075 0.03123 0.03491 0.03624 0.04603 0.04749 0.05109 0.05206 0.05418 0.06124 0.06859 0.07229 0.07813 0.08085 0.08189 0.08229 0.08417 0.08439 0.08967 0.09189 0.10873 0.11451 0.11971 0.12101 0.12781 0.13262 0.13314 0.13367 0.15312 0.15478 0.15738 0.18281 0.18750 0.18954 0.19052 0.19069 0.19235 0.19275 0.19677 0.20078 0.20762 0.21069 0.21896 0.25088 0.25321 0.25715 0.25866 0.27414 0.27689 0.28114 0.30248 0.32120 0.34415 0.34547 0.34647 0.34756 0.35489 0.35669 0.35754 0.36750 0.36964 0.37067 0.37166 0.37261 0.37355 0.37508 0.38517 0.39680 0.39944 0.40391 0.44812 0.45601 0.49440 0.50734 0.51412 0.52517 0.54337 0.56700 0.62924 0.70885 0.89912 0.91259 1.30443 1.30606 R23 R20 D39 D42 D64 1 -0.84941 0.28528 0.12329 -0.11735 0.11627 A64 D58 A61 D36 D59 Angle between quadratic step and forces= 89.63 degrees. 1 2 0.00065344 0.00000011 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.61761 2.06002 2.53952 2.62647 2.05871 2.63683 2.06301 2.61165 2.05970 2.06189 2.54443 2.84793 2.41742 2.73235 2.41929 2.73218 2.93359 2.84665 2.83968 2.48086 2.18530 2.18538 3.18303 2.06150 2.78024 2.78621 2.28406 2.53282 2.28314 2.52157 2.68398 2.67682 2.06965 2.07697 2.07808 2.07804 2.07000 2.07907 2.14554 2.10936 2.02791 2.07952 2.07891 2.12452 2.08131 2.10186 2.10001 2.07607 2.12151 2.08561 2.15629 2.11216 2.01471 1.95163 2.16782 2.16366 1.95092 2.16070 2.17155 2.02300 2.02383 1.84385 1.91140 1.80068 1.83497 2.10787 2.08648 2.08556 1.79784 1.79956 1.69049 1.72061 1.64121 2.04264 2.03872 2.13572 2.20718 1.92879 2.14596 2.20312 1.91738 2.16138 2.02988 2.02850 1.85260 1.93604 1.91403 1.92805 1.92265 1.90993 1.93607 1.85486 1.93493 1.92342 1.89192 1.92287 3.12281 3.13552 2.91202 3.13762 3.13399 3.52667 3.09783 -0.02070 -0.01316 -3.13169 0.01456 3.06878 -3.09841 -0.04419 0.00629 -3.13080 3.12420 -0.01289 -0.00092 3.14105 3.13617 -0.00505 3.13650 0.00212 -0.00546 -3.13984 -0.00896 -3.06323 3.13929 0.08502 0.00591 -3.12971 -3.12303 0.02453 -0.09631 3.03267 0.08828 -3.05932 0.58077 -2.64707 2.85854 -0.36930 -1.40058 1.65477 2.48068 0.15055 -1.79652 -2.47684 -0.14714 1.77730 -2.63752 -0.52224 1.60888 1.59541 -2.57249 -0.44138 -0.45017 1.66511 -2.48696 1.21621 -1.87233 3.00123 -0.08730 -0.53549 2.65916 -1.59580 1.49221 2.94600 -0.24917 0.19871 -2.99646 3.08951 -0.00123 -2.97533 0.11422 -3.13146 -1.03650 1.07516 1.06612 -3.12630 -1.03684 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 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00003 -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 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AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;30,34,22,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s22;s22;s25;s24;s25;s24;s28;s30;s30;s30;s29;s34;s34;s34;/rC:1.1754,-.7443,-1.8329;2.311,-1.2205,-2.4672;2.9711,-2.3224,-1.9364;2.4704,-2.9266,-.7827;1.3295,-2.41,-.1982;.633,.1383,-2.1723;2.6754,-.708,-3.3568;3.8737,-2.7089,-2.4137;2.9577,-3.7926,-.3349;.8715,-2.8255,.7007;-2.6447,-.3516,-.2963;-2.4482,-1.3295,.8334;-.515,-.7269,.0153;.7017,-1.3425,-.7266;-1.536,-.0389,-.8528;-1.2137,-1.6283,.9937;-3.5291,-1.8665,1.6295;-3.9276,.1832,-.6946;-4.4082,-2.2873,2.2519;-4.9559,.6134,-1.0028;-.0287,.254,.7397;.8211,1.684,1.0044;.3189,1.9643,1.9313;2.1737,1.1171,1.1216;.3375,2.3227,-.2334;.8788,2.2886,-1.313;2.8269,.6271,.2305;-.8426,2.9048,-.0119;2.5885,1.1516,2.3956;-1.5342,3.3813,-1.1573;-2.4622,3.8304,-.7877;-.9338,4.1278,-1.696;-1.7611,2.5406,-1.8288;3.8549,.5735,2.6574;4.647,1.0934,2.0994;4.0221,.6754,3.7352;3.8677,-.4885,2.3704; 0.3000832 0.1861519 0.1616450 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 422 422 422 422 422 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1139.54970982632 -1139.54970983 1 0.7645 1.129018675007e+03 -6.650471704435e+03 2.383945813174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572492352 LenY= 1572311286 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. 0.7645 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11153 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.35D-14 1.00D-09 XBig12= 2.82D+02 5.45D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 5.06D+01 1.42D+00. 111 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 3.73D+00 3.44D-01. 111 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 1.18D-01 5.47D-02. 111 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 2.38D-03 5.74D-03. 111 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 3.11D-05 4.81D-04. 111 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 3.55D-07 5.75D-05. 88 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 3.54D-09 4.07D-06. 33 vectors produced by pass 8 Test12= 5.35D-14 1.00D-09 XBig12= 2.90D-11 3.81D-07. 3 vectors produced by pass 9 Test12= 5.35D-14 1.00D-09 XBig12= 2.56D-13 4.47D-08. 3 vectors produced by pass 10 Test12= 5.35D-14 1.00D-09 XBig12= 2.59D-15 4.26D-09. 2 vectors produced by pass 11 Test12= 5.35D-14 1.00D-09 XBig12= 1.49D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 906 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.345 -2.450 184.305 -12.835 -14.481 168.054 281.146 -10.454 196.416 -25.085 -22.375 205.388 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 C C C C C H H H H H C C B N N N C C N N H C H C C O O O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 13 14 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00567 -0.00351 0.00407 -0.00314 0.00455 -0.00040 0.00016 -0.00032 0.00014 -0.00034 0.01109 0.01453 0.08050 -0.01984 -0.00584 -0.00322 -0.01013 -0.00875 0.00769 0.00632 -0.00791 0.18395 -0.00943 -0.03797 -0.03880 0.02466 0.02732 -0.00151 0.00830 -0.00138 0.00001 0.00057 0.00084 -0.00069 0.00070 0.00002 0.00075 6.37432 -3.94764 4.57243 -3.52472 5.11990 -1.78305 0.70431 -1.41292 0.63444 -1.52008 12.46791 16.32937 115.46410 -6.41053 -1.88832 -1.03993 -11.39132 -9.83226 2.48505 2.04332 -35.35425 206.80006 -42.16020 -42.68620 -43.62144 -14.94697 -16.55988 0.91757 -5.03242 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1139.5497098 0.764534 0. 0.750146 1.781E-9 7.691E-6 0.2674231 0.2903333 -1139.2593766 -1139.2584324 -1139.3380121 -13.7298159,6.1316369,7.5981791,-17.136209,1.047079,7.8903115 C01 [X(C14H13B1N5O4)] 3.9677375 -0.7206645 -0.5669003 0.2533181 -0.1979623 0.0552011 0.0504444 0.1024365 -0.0266818 -0.1677087 0.2391905 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0.3754042 -0.2177675 0.3041407 -0.1420817 0.2151856 -0.0300636 0.4055762 -0.0825494 -0.0195714 -0.0614717 -0.0384214 -0.0019836 0.0527471 0.0621868 0.0512887 0.0440317 0.0301423 0.0128456 -0.0100731 0.0268219 0.0817962 0.0076414 -0.070589 0.014028 -0.0976588 -0.0389694 -0.0255553 -0.0817762 0.0524591 -0.0736436 0.005951 0.0042778 -0.0832762 0.035736 278.6198027|0.6493396|188.1008033|-4.8649645|-11.5961147|162.9839258 -0.000003821 -0.000005204 -0.000001067 0.000001395 -0.000005508 -0.000001108 -0.000001925 -0.000001172 0.000000660 -0.000002167 -0.000002768 0.000002755 -0.000000073 -0.000000663 0.000001835 0.000001370 -0.000003187 -0.000000938 0.000000729 -0.000003071 0.000001347 -0.000000469 -0.000003345 0.000002636 -0.000001673 -0.000001793 0.000003143 -0.000000914 0.000000057 0.000002477 0.000003319 0.000003243 -0.000004964 0.000003731 -0.000001932 0.000002283 0.000012657 0.000025379 0.000027881 -0.000004026 -0.000004003 -0.000009476 -0.000008444 0.000000062 -0.000003864 -0.000005682 -0.000005259 -0.000001320 -0.000001928 0.000002368 0.000001491 -0.000000409 0.000002313 -0.000000613 -0.000001232 0.000003524 0.000000903 0.000000792 0.000001094 -0.000001484 -0.000020183 -0.000028629 -0.000014837 0.000028859 0.000038154 0.000010249 -0.000009003 -0.000010884 -0.000005698 -0.000004074 0.000003086 -0.000001904 0.000001510 -0.000010371 -0.000001678 0.000002177 0.000001763 -0.000002742 0.000002731 0.000002772 0.000008238 0.000003135 0.000005450 -0.000002257 -0.000000116 -0.000001132 -0.000001450 0.000001196 -0.000002908 -0.000003999 0.000001481 0.000000615 -0.000003751 0.000001776 0.000000113 -0.000003029 0.000001329 -0.000001258 -0.000002371 -0.000000045 0.000001084 0.000000480 -0.000000337 -0.000000086 -0.000000471 -0.000000304 0.000002081 0.000000485 -0.000001365 0.000000012 0.000002158 312.9918999999999 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;30,34,22,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s22;s22;s25;s24;s25;s24;s28;s30;s30;s30;s29;s34;s34;s34;/rC:1.1622,-.505,-1.5274;2.346,-.8795,-2.1414;2.9837,-2.0436,-1.729;2.4128,-2.8103,-.7125;1.2266,-2.3886,-.1424;.6319,.415,-1.7741;2.764,-.2424,-2.92;3.9229,-2.3531,-2.1915;2.8804,-3.7297,-.3604;.7132,-2.9315,.6527;-2.7608,-.3552,-.2254;-2.6292,-1.4851,.7631;-.6528,-.7621,.1794;.6215,-1.2587,-.5551;-1.6208,.0394,-.651;-1.4046,-1.7985,.966;-3.7549,-2.1362,1.395;-4.0206,.2258,-.6327;-4.6689,-2.6464,1.8865;-5.0311,.6914,-.9481;-.2324,.106,1.07;.5759,1.4866,1.597;.0064,1.6279,2.5166;1.9252,.9147,1.7273;.1703,2.2951,.4327;.7859,2.4197,-.5994;2.6459,.5614,.8236;-1.0307,2.8339,.6513;2.2498,.7667,3.0192;-1.6478,3.4678,-.4599;-2.6058,3.8547,-.0965;-1.0224,4.2869,-.8418;-1.8152,2.7319,-1.2597;3.5032,.1625,3.2844;4.3246,.7611,2.8645;3.5935,.1085,4.3748;3.5515,-.8469,2.8493; Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C14H13BN5O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.9918999999999 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;30,34,22,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s22;s22;s25;s24;s25;s24;s28;s30;s30;s30;s29;s34;s34;s34;/rC:1.1622,-.505,-1.5274;2.346,-.8795,-2.1414;2.9837,-2.0436,-1.729;2.4128,-2.8103,-.7125;1.2266,-2.3886,-.1424;.6319,.415,-1.7741;2.764,-.2424,-2.92;3.9229,-2.3531,-2.1915;2.8804,-3.7297,-.3604;.7132,-2.9315,.6527;-2.7608,-.3552,-.2254;-2.6292,-1.4851,.7631;-.6528,-.7621,.1794;.6215,-1.2587,-.5551;-1.6208,.0394,-.651;-1.4046,-1.7985,.966;-3.7549,-2.1362,1.395;-4.0206,.2258,-.6327;-4.6689,-2.6464,1.8865;-5.0311,.6914,-.9481;-.2324,.106,1.07;.5759,1.4866,1.597;.0064,1.6279,2.5166;1.9252,.9147,1.7273;.1703,2.2951,.4327;.7859,2.4197,-.5994;2.6459,.5614,.8236;-1.0307,2.8339,.6513;2.2498,.7667,3.0192;-1.6478,3.4678,-.4599;-2.6058,3.8547,-.0965;-1.0224,4.2869,-.8418;-1.8152,2.7319,-1.2597;3.5032,.1625,3.2844;4.3246,.7611,2.8645;3.5935,.1085,4.3748;3.5515,-.8469,2.8493; chk=2_TS_2COOMe_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 1 1 1 1 1 12 12 11 14 14 14 12 12 14 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 11.0093053 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 0 0 3 2 2 2 0 0 2 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 2.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "2_TS_2COOMe_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1059 A 926 A 926 1445 1059 85 84 1997.9870618568 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0295554285 0.000000 1.385178 0.000000 2.392870 1.389865 0.000000 2.746352 2.402907 1.395353 0.000000 2.338887 2.743440 2.392465 1.382026 0.000000 1.090116 2.179175 3.402560 3.834150 3.297876 0.000000 2.138677 1.089422 2.170492 3.404459 3.832081 2.508163 0.000000 3.387923 2.158800 1.091696 2.162612 3.386794 4.320527 2.515716 0.000000 3.835753 3.403083 2.174099 1.089949 2.140407 4.922658 4.327397 2.516900 0.000000 3.292823 3.831951 3.408246 2.183372 1.091107 4.134620 4.919486 4.327391 2.521955 0.000000 4.136165 5.479589 6.173419 5.747259 4.476711 3.808189 6.147929 7.247705 6.574880 4.413344 0.000000 4.536703 5.792705 6.166587 5.418005 4.062378 4.547794 6.647980 7.239654 6.054405 3.643602 1.507058 0.000000 2.504672 3.793766 4.302118 3.793200 2.506196 2.617627 4.642245 5.393455 4.645609 2.607014 2.184767 2.183945 0.000000 1.343855 2.373645 2.752099 2.375026 1.346456 2.070614 3.349029 3.843789 3.353534 2.065279 3.516430 3.515075 1.552391 0.000000 2.968134 4.336102 5.167491 4.939129 3.776496 2.545035 4.945127 6.231404 5.878125 3.996802 1.279246 2.311036 1.506383 2.592818 0.000000 3.805095 4.956575 5.155615 4.291111 2.915445 4.068774 5.907577 6.217697 4.883679 2.422207 2.311269 1.280233 1.502696 2.590387 2.457574 0.000000 5.948025 7.162839 7.428080 6.552556 5.219394 5.982932 8.043699 8.476917 7.046108 4.598627 2.604954 1.445809 3.603995 4.870872 3.670665 2.412867 0.000000 5.310036 6.635689 7.443988 7.114303 5.882933 4.794241 7.175091 8.495899 7.958948 5.833588 1.445898 2.609960 3.602477 4.874376 2.407083 3.673904 3.124338 0.000000 7.088162 8.279778 8.485126 7.545314 6.240134 7.132342 9.172191 9.514977 7.950720 5.529062 3.653815 2.602100 4.753291 5.989579 4.789923 3.495977 1.156409 3.875100 0.000000 6.334426 7.636421 8.504608 8.229814 7.021036 5.729678 8.094744 9.538884 9.082109 6.977558 2.602321 3.665383 4.749095 5.992524 3.484755 4.797442 3.887717 1.156451 4.393982 0.000000 3.010735 4.234690 4.774788 4.321976 3.133939 2.988504 5.001952 5.826794 5.142849 3.208609 2.878090 2.893153 1.312812 2.287479 2.212220 2.238707 4.188160 4.154970 5.284354 5.238573 0.000000 3.751246 4.765240 5.414970 5.212610 4.297173 3.537784 5.308504 6.348130 6.029279 4.519985 4.224600 4.449630 2.928480 3.488609 3.460308 3.887417 5.649862 5.262072 6.683776 6.208771 1.684386 0.000000 4.715846 5.784333 6.353720 5.992995 4.969039 4.502553 6.376460 7.304427 6.726204 4.976165 4.371377 4.439834 3.407260 4.259876 3.899394 4.016854 5.438137 5.301037 6.365869 6.185284 2.113298 1.090900 0.000000 3.631850 4.285203 4.670948 4.479526 3.859452 3.765881 4.862028 5.479662 5.180915 4.173387 5.233012 5.237487 3.442921 3.410660 4.358539 4.362134 6.456122 6.434042 7.495891 7.456403 2.396130 1.471238 2.193994 0.000000 3.558989 4.630148 5.604699 5.692602 4.835659 2.935671 4.940311 6.524934 6.653769 5.259393 4.006132 4.715602 3.176222 3.716100 3.077495 4.418409 5.997483 4.793878 7.067523 5.615494 2.315267 1.474401 2.194275 2.580885 0.000000 3.091368 3.961936 5.101731 5.478401 4.850044 2.328654 4.047817 5.929241 6.500775 5.496281 4.518742 5.363475 3.577736 3.682411 3.385346 5.004177 6.734407 5.283608 7.848521 6.078327 3.029341 2.395661 3.308243 2.996104 1.208185 0.000000 2.977478 3.310170 3.662724 3.712428 3.413156 3.290214 3.830698 4.383609 4.457622 3.995581 5.583284 5.658458 3.612182 3.051492 4.544446 4.689919 6.969429 6.831977 8.057609 7.879890 2.924520 2.395625 3.312246 1.208674 3.047490 2.989692 0.000000 4.550126 5.743788 6.750653 6.750916 5.744544 3.807644 6.051216 7.715250 7.707262 6.023439 3.732632 4.606745 3.646495 4.575489 3.139024 4.658109 5.716326 4.170196 6.692974 4.811636 2.872962 2.300207 2.451450 3.684884 1.334358 2.244027 4.325683 0.000000 4.844738 5.417673 5.566123 5.171786 4.582395 5.071211 6.046204 6.299562 5.660168 4.651692 6.073945 5.827991 4.339018 4.419196 5.383472 4.914282 6.864474 7.276516 7.797449 8.292013 3.224554 2.311463 2.455060 1.340311 3.653825 4.239141 2.240489 4.543389 0.000000 4.981803 6.138176 7.310031 7.481061 6.531435 4.030373 6.267474 8.240989 8.504024 6.911100 3.988589 5.195192 4.392081 5.243927 3.433743 5.461277 6.267741 4.021219 7.212146 4.403782 3.955355 3.619508 3.870545 4.905911 2.340382 2.653403 5.341379 1.420299 5.881448 0.000000 5.937319 7.149465 8.288363 8.365840 7.325790 5.012859 7.320694 9.249293 9.364341 7.591410 4.214697 5.408599 5.020429 6.064054 3.979139 5.876194 6.279746 3.931636 7.102958 4.075986 4.587530 4.312634 4.313941 5.700782 3.227832 3.716878 6.266767 2.020370 6.543685 1.095210 0.000000 5.310837 6.303005 7.543983 7.885934 7.078808 4.312571 6.258645 8.388576 8.929191 7.573114 4.995138 6.202747 5.164490 5.791308 4.293672 6.359732 7.329794 5.052280 8.295229 5.385996 4.664599 4.042784 4.405401 5.163324 2.648411 2.610550 5.487223 2.083355 6.164944 1.099084 1.802602 0.000000 4.406098 5.579902 6.786355 6.992196 6.059691 3.408955 5.707145 7.723394 8.038006 6.490337 3.390298 4.747381 3.953474 4.728541 2.767204 5.064248 5.874356 3.396672 6.853320 3.821391 3.850643 3.927980 4.335637 5.120012 2.645243 2.701625 5.380751 2.068273 6.220570 1.099671 1.799694 1.794827 0.000000 5.392497 5.644829 5.501871 5.099193 4.840827 5.822086 6.261364 6.040717 5.368593 4.927732 7.198975 6.832134 5.269592 5.006562 6.462131 5.771186 7.844333 8.482716 8.753672 9.540933 4.343078 3.629032 3.868476 2.341120 4.877382 5.250115 2.636243 5.884451 1.416511 7.174827 7.898280 7.383628 7.452293 0.000000 5.558043 5.627175 5.546535 5.404133 5.344055 5.939029 6.074739 5.951735 5.714280 5.618621 7.810020 7.603677 5.856966 5.430071 6.944622 6.555790 8.708080 9.064181 9.666895 10.102971 4.941240 4.023102 4.418062 2.659688 5.052205 5.222315 2.650124 6.154190 2.080518 7.351677 8.146623 7.399881 7.654405 1.099654 0.000000 6.412671 6.707629 6.500674 5.982784 5.678186 6.831765 7.350104 7.020273 6.136962 5.602764 7.858348 7.369205 6.032406 5.916498 7.242413 6.343209 8.241091 9.113899 9.057972 10.151667 5.055629 4.326737 4.316077 3.231462 5.660304 6.161737 3.703199 6.532630 2.018940 7.882227 8.512127 8.122655 8.239114 1.095394 1.800318 0.000000 4.998095 5.134325 4.766049 4.223539 4.090489 5.611788 5.854077 5.274169 4.366177 4.150473 7.038548 6.554421 4.981152 4.510457 6.308036 5.386546 7.560439 8.403125 8.469918 9.510441 4.288647 3.983412 4.336279 2.647116 5.210064 5.496684 2.628095 6.275068 2.080136 7.523297 8.288212 7.803898 7.648081 1.100194 1.784208 1.800414 0.000000 C14H13BN5O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.9918999999999 AuxInfo=1/0/N:3,2,4,1,5,17,18,12,11,13,19,20,16,15,14;30,34,22,25,24,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.4,11.1,12.1,13.2,14.2;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3HHHHHC3C3B4NN2N2C2C2N1N1HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1;s2;s3;s4;s5;;s11;;s1s5s13;s11s13;s12s13;s12;s11;s17;s18;s13;;s22;s22;s22;s25;s24;s25;s24;s28;s30;s30;s30;s29;s34;s34;s34;/rC:1.1754,-.7443,-1.8329;2.311,-1.2205,-2.4672;2.9711,-2.3224,-1.9364;2.4704,-2.9266,-.7827;1.3295,-2.41,-.1982;.633,.1383,-2.1723;2.6754,-.708,-3.3568;3.8737,-2.7089,-2.4137;2.9577,-3.7926,-.3349;.8715,-2.8255,.7007;-2.6447,-.3516,-.2963;-2.4482,-1.3295,.8334;-.515,-.7269,.0153;.7017,-1.3425,-.7266;-1.536,-.0389,-.8528;-1.2137,-1.6283,.9937;-3.5291,-1.8665,1.6295;-3.9276,.1832,-.6946;-4.4082,-2.2873,2.2519;-4.9559,.6134,-1.0028;-.0287,.254,.7397;.8211,1.684,1.0044;.3189,1.9643,1.9313;2.1737,1.1171,1.1216;.3375,2.3227,-.2334;.8788,2.2886,-1.313;2.8269,.6271,.2305;-.8426,2.9048,-.0119;2.5885,1.1516,2.3956;-1.5342,3.3813,-1.1573;-2.4622,3.8304,-.7877;-.9338,4.1278,-1.696;-1.7611,2.5406,-1.8288;3.8549,.5735,2.6574;4.647,1.0934,2.0994;4.0221,.6754,3.7352;3.8677,-.4885,2.3704; 0.3000832 0.1861519 0.1616450 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1047 1047 1047 1047 1047 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1140.22664353042 -1140.51580404390 -0.289160513480 -1140.81437077926 -0.298566735362 -1140.81469623488 -0.000325455616 -1140.81474197904 -0.000045744167 -1140.81476346569 -0.000021486646 -1140.81476458372 -0.000001118035 -1140.81476489776 -0.000000314038 -1140.81476498450 -0.000000086734 -1140.81476501804 -0.000000033545 -1140.81476503772 -0.000000019681 -1140.81476504238 -0.000000004658 -1140.81476504347 -0.000000001090 -1140.81476504384 -0.000000000372 -1140.81476504398 -0.000000000141 -1140.81476504407 -0.000000000089 -1140.81476504 16 0.7647 1.135385510404e+03 -6.659027491485e+03 2.384869709609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570598544 LenY= 1569476004 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. 0.7647 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 C C C C C H H H H H C C B N N N C C N N H C H C C O O O O C H H H C H H H 13 13 13 13 13 1 1 1 1 1 13 13 11 14 14 14 13 13 14 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00236 -0.00175 0.00149 -0.00150 0.00168 -0.00037 0.00015 -0.00030 0.00013 -0.00032 0.00366 0.00498 0.05456 -0.01272 -0.00024 0.00338 -0.00624 -0.00552 0.00197 0.00163 -0.00760 0.09518 -0.00939 -0.02773 -0.02814 0.00733 0.00844 -0.00386 0.00382 -0.00106 0.00001 0.00063 0.00093 -0.00053 0.00075 0.00002 0.00083 2.65077 -1.97143 1.67793 -1.68687 1.89320 -1.64973 0.65292 -1.34961 0.57553 -1.43192 4.11861 5.60236 78.26566 -4.11052 -0.07867 1.09112 -7.01311 -6.20706 0.63579 0.52629 -33.96558 106.99787 -41.97813 -31.17099 -31.63379 -4.44286 -5.11571 2.34107 -2.31762 -1.18921 0.02315 2.81172 4.17802 -0.59787 3.36026 0.09779 3.71207 0.94586 -0.70345 0.59873 -0.60192 0.67554 -0.58867 0.23298 -0.48157 0.20536 -0.51094 1.46962 1.99906 27.92713 -1.46673 -0.02807 0.38934 -2.50245 -2.21483 0.22687 0.18779 -12.11976 38.17950 -14.97884 -11.12258 -11.28772 -1.58532 -1.82541 0.83535 -0.82699 -0.42434 0.00826 1.00329 1.49082 -0.21334 1.19902 0.03490 1.32456 0.88420 -0.65760 0.55970 -0.56268 0.63150 -0.55029 0.21779 -0.45018 0.19198 -0.47764 1.37382 1.86874 26.10661 -1.37112 -0.02624 0.36396 -2.33932 -2.07045 0.21208 0.17555 -11.32970 35.69065 -14.00240 -10.39752 -10.55190 -1.48198 -1.70642 0.78090 -0.77308 -0.39668 0.00772 0.93789 1.39364 -0.19943 1.12086 0.03262 1.23821 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 -0.004193 -0.000199 -0.000338 0.000056 0.000191 -0.002935 -0.000130 0.000975 -0.000028 -0.001744 -0.038973 -0.050275 -0.036475 -0.004514 0.008997 0.024032 0.009362 0.011566 -0.034271 -0.028493 -0.016567 -0.125344 -0.014919 0.007338 -0.004903 -0.058286 -0.014170 -0.015802 -0.038388 0.000578 0.000963 -0.000540 0.000682 0.000513 0.003011 0.000557 0.000842 0.004523 -0.000564 0.000787 0.000307 0.003761 -0.000105 -0.000397 -0.000444 0.000512 0.002718 0.029324 0.039091 0.043152 0.002873 0.006332 -0.049798 -0.007654 -0.006133 0.035886 0.012773 0.047649 0.476807 -0.009047 -0.004962 -0.008324 0.183892 0.167599 0.054180 0.080584 0.000981 0.000156 0.000564 -0.001020 0.000182 -0.002039 -0.001181 -0.000368 -0.000330 0.000763 -0.000449 -0.000362 -0.003952 0.003040 0.000527 -0.000531 -0.000483 -0.000973 0.009649 0.011184 -0.006677 0.001641 -0.015329 0.025766 -0.001708 -0.005433 -0.001615 0.015720 -0.031082 -0.351463 0.023965 -0.002377 0.013227 -0.125606 -0.153429 -0.038379 -0.042196 -0.001559 -0.001119 -0.000024 0.000338 -0.000695 -0.000971 0.000624 -0.000473 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 0.012855 -0.006968 0.010384 -0.006706 0.012110 -0.000280 -0.000886 -0.000894 -0.000660 -0.000679 0.003875 0.005783 0.062247 -0.010368 -0.032212 -0.038404 0.006179 -0.004657 0.003978 0.010729 0.056232 0.468653 0.006579 -0.018165 -0.008604 0.177138 0.219692 0.040954 0.030004 -0.000601 -0.001552 -0.001537 -0.000889 -0.001814 -0.000292 -0.000594 -0.001854 0.009772 -0.006555 0.010101 -0.006021 0.010644 0.000428 -0.000916 -0.001074 -0.000637 -0.000149 0.006488 0.000255 0.047092 -0.009257 -0.032022 -0.033809 -0.006785 0.004436 0.008185 0.006887 0.021481 0.083911 -0.036452 0.001200 0.000449 0.042220 -0.033465 0.012777 -0.000765 0.001782 0.001057 0.001024 0.002184 0.002666 0.001469 0.002113 0.001843 0.017129 -0.004415 0.012838 -0.004847 0.013046 0.001564 0.001047 0.001602 0.000324 -0.000816 0.060976 0.072545 0.085931 -0.013463 -0.020316 -0.035753 -0.013303 -0.009518 0.046804 0.040596 0.037959 0.154520 0.024487 0.004271 -0.010925 0.087626 -0.043995 0.012215 -0.032707 -0.000545 -0.000800 -0.002028 -0.000953 -0.001750 0.000051 -0.000485 -0.000905 -0.261 0.719 -0.6442 0.8527 -0.1412 -0.503 0.4526 0.6805 0.5762 -0.0155 -0.0121 0.0276 -2.079 -1.622 3.7 -0.742 -0.579 1.32 -0.693 -0.541 1.234 1 C 13 0.6275 0.5796 0.52 -0.0756 0.71 -0.7002 0.775 -0.4 -0.4893 -0.0121 0.0045 0.0075 -1.619 0.608 1.011 -0.578 0.217 0.361 -0.54 0.203 0.337 2 C 13 -0.0354 -0.6749 0.7371 0.8415 -0.418 -0.3423 0.5391 0.6081 0.5827 -0.0127 -0.0096 0.0223 -1.703 -1.289 2.992 -0.608 -0.46 1.068 -0.568 -0.43 0.998 3 C 13 0.6066 0.5633 0.561 -0.1995 -0.5752 0.7933 0.7696 -0.5931 -0.2365 -0.0117 0.0047 0.0071 -1.576 0.626 0.949 -0.562 0.223 0.339 -0.526 0.209 0.317 4 C 13 -0.2521 -0.4547 0.8542 0.7921 -0.6041 -0.0878 0.5559 0.6545 0.5124 -0.014 -0.0102 0.0243 -1.884 -1.372 3.255 -0.672 -0.49 1.162 -0.628 -0.458 1.086 5 C 13 0.9823 0.1524 -0.1087 -0.182 0.9135 -0.3639 0.0438 0.3772 0.9251 -0.003 -7.0E-4 0.0037 -1.614 -0.358 1.973 -0.576 -0.128 0.704 -0.538 -0.12 0.658 6 H 1 0.4709 0.8433 -0.2592 0.7155 -0.1932 0.6713 -0.516 0.5016 0.6943 -0.0012 -8.0E-4 0.002 -0.647 -0.401 1.048 -0.231 -0.143 0.374 -0.216 -0.134 0.35 7 H 1 0.059 -0.6777 0.733 0.7218 0.5362 0.4376 0.6896 -0.5032 -0.5208 -0.0021 -3.0E-4 0.0024 -1.12 -0.181 1.301 -0.4 -0.065 0.464 -0.374 -0.06 0.434 8 H 1 0.6185 0.1073 0.7784 0.5294 0.6752 -0.5136 -0.5807 0.7298 0.3608 -9.0E-4 -3.0E-4 0.0012 -0.504 -0.135 0.639 -0.18 -0.048 0.228 -0.168 -0.045 0.213 9 H 1 0.9326 0.1899 0.3068 -0.3352 0.1415 0.9315 -0.1335 0.9716 -0.1956 -0.0019 -0.001 0.003 -1.031 -0.557 1.587 -0.368 -0.199 0.566 -0.344 -0.186 0.53 10 H 1 -0.4937 -0.542 0.6801 0.8676 -0.3602 0.3427 0.0592 0.7593 0.6481 -0.0437 -0.038 0.0817 -5.858 -5.102 10.96 -2.09 -1.82 3.911 -1.954 -1.702 3.656 11 C 13 0.7853 -0.4124 0.4618 0.6184 0.4851 -0.6183 0.0309 0.7711 0.636 -0.0532 -0.046 0.0992 -7.134 -6.172 13.306 -2.546 -2.202 4.748 -2.38 -2.059 4.438 12 C 13 -0.3052 -0.46 0.8338 0.8638 -0.5024 0.039 0.4009 0.7321 0.5506 -0.0713 -0.0706 0.1419 -12.211 -12.079 24.29 -4.357 -4.31 8.667 -4.073 -4.029 8.102 13 B 11 0.6187 0.5556 0.5555 0.7812 -0.3605 -0.5096 -0.0829 0.7493 -0.6571 -0.0221 0.0063 0.0158 -0.854 0.243 0.61 -0.305 0.087 0.218 -0.285 0.081 0.204 14 N 14 0.5601 0.4946 0.6645 -0.2649 -0.6531 0.7094 0.7849 -0.5734 -0.2348 -0.0574 0.0153 0.0421 -2.215 0.591 1.624 -0.79 0.211 0.579 -0.739 0.197 0.542 15 N 14 0.4089 0.8255 0.3889 0.5762 -0.5641 0.5914 0.7076 -0.0177 -0.7063 -0.0857 0.0269 0.0587 -3.304 1.038 2.266 -1.179 0.371 0.808 -1.102 0.346 0.756 16 N 14 -0.0236 0.7851 0.6189 0.6986 -0.4299 0.572 0.7151 0.4458 -0.5383 -0.0183 0.0 0.0183 -2.459 0.001 2.459 -0.877 0.0 0.877 -0.82 0.0 0.82 17 C 13 0.0111 0.7225 0.6913 -0.4897 -0.5988 0.6337 0.8718 -0.3456 0.3472 -0.0153 1.0E-4 0.0152 -2.055 0.018 2.037 -0.733 0.006 0.727 -0.685 0.006 0.679 18 C 13 0.7636 0.3135 -0.5644 0.641 -0.4722 0.605 0.0769 0.8238 0.5616 -0.0387 -0.0295 0.0682 -1.492 -1.137 2.629 -0.532 -0.406 0.938 -0.498 -0.379 0.877 19 N 14 0.8739 -0.4249 0.2361 -0.4642 -0.5853 0.6648 0.1443 0.6906 0.7087 -0.0318 -0.0248 0.0567 -1.228 -0.958 2.186 -0.438 -0.342 0.78 -0.41 -0.319 0.729 20 N 14 0.8331 -0.5363 0.1354 -0.2857 -0.2076 0.9356 0.4737 0.8181 0.3261 -0.0493 -0.0461 0.0953 -26.293 -24.577 50.869 -9.382 -8.77 18.151 -8.77 -8.198 16.968 21 H 1 0.8467 -0.4967 0.1906 -0.2428 -0.042 0.9692 0.4734 0.8669 0.1562 -0.3814 -0.3792 0.7606 -51.178 -50.883 102.06 -18.261 -18.156 36.418 -17.071 -16.973 34.044 22 C 13 0.7072 -0.4694 0.5287 0.5553 0.8317 -0.0043 -0.4377 0.2966 0.8488 -0.0465 -0.0048 0.0513 -24.829 -2.551 27.381 -8.86 -0.91 9.77 -8.282 -0.851 9.133 23 H 1 0.5576 0.7936 -0.2436 0.1966 0.1588 0.9675 0.8065 -0.5874 -0.0675 -0.019 -0.0014 0.0205 -2.555 -0.192 2.747 -0.912 -0.069 0.98 -0.852 -0.064 0.916 24 C 13 0.5286 0.8029 0.2756 0.8314 -0.424 -0.3592 0.1715 -0.419 0.8916 -0.0177 -7.0E-4 0.0184 -2.38 -0.095 2.476 -0.849 -0.034 0.883 -0.794 -0.032 0.826 25 C 13 0.7128 -0.5012 0.4906 -0.5351 0.0636 0.8424 0.4534 0.863 0.2229 -0.1538 -0.1458 0.2996 11.128 10.551 -21.679 3.971 3.765 -7.735 3.712 3.519 -7.231 26 O 17 0.678 -0.3647 0.6382 -0.4846 0.4311 0.7612 0.5527 0.8253 -0.1155 -0.1638 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4.54682 4.55683 4.57675 4.57891 4.58684 4.59196 4.59786 4.60796 4.61604 4.62442 4.63165 4.63605 4.63941 4.64498 4.65545 4.66312 4.66796 4.68457 4.69507 4.70709 4.71177 4.71771 4.73056 4.73356 4.75327 4.76415 4.77480 4.77755 4.78068 4.80974 4.81269 4.82017 4.82948 4.86028 4.90324 4.91256 4.92134 4.93772 4.94706 4.95766 4.98095 4.98458 4.98699 4.99748 5.00461 5.01157 5.02795 5.03988 5.05172 5.06373 5.07269 5.07727 5.08429 5.08439 5.10046 5.12097 5.13321 5.14226 5.15253 5.16460 5.16953 5.17673 5.18556 5.19863 5.20322 5.21478 5.22117 5.22684 5.23210 5.24153 5.24852 5.25799 5.26760 5.27481 5.27788 5.28694 5.29321 5.29776 5.30973 5.31559 5.31808 5.32561 5.32967 5.34247 5.34832 5.35323 5.36540 5.37739 5.38111 5.39881 5.42508 5.44007 5.44068 5.45336 5.46657 5.48278 5.49113 5.49981 5.51604 5.51911 5.53351 5.54437 5.57081 5.58552 5.58812 5.60022 5.60724 5.61391 5.61962 5.62786 5.65893 5.66276 5.67181 5.68468 5.69667 5.71502 5.72538 5.73547 5.75217 5.75976 5.76679 5.76789 5.79590 5.82091 5.82310 5.84592 5.86882 5.91066 5.93831 5.99784 6.02925 6.04703 6.05406 6.07271 6.10863 6.14196 6.16412 6.21029 6.21651 6.23922 6.26649 6.27037 6.28820 6.29765 6.32410 6.33654 6.36472 6.39490 6.46563 6.53377 6.53754 6.56914 6.58180 6.66996 6.67995 6.79031 6.80716 6.81574 6.82436 6.85698 6.94424 6.95763 7.00582 7.03673 7.06996 7.10640 7.16926 7.18195 7.27643 7.28947 7.45300 7.53568 7.55853 7.57376 16.11336 23.04917 23.12846 23.19503 23.23608 23.26611 23.27416 23.39548 23.48921 23.51312 23.56624 23.66477 23.73152 23.87278 23.98863 32.18677 32.26122 32.57907 32.63779 33.01504 44.11681 44.14977 44.36824 44.45128 2-A. 10.0539 -2.0549 -1.7197 10.4048 -160.1800 -128.4649 -134.0230 -21.6503 6.5026 12.6218 -19.2907 12.4244 6.8663 -21.6503 6.5026 12.6218 316.7873 32.0231 -21.6941 58.7213 5.1010 -14.7230 88.7182 19.3890 -23.4204 -8.7057 -6405.7099 -2623.1088 -1710.5421 -234.1124 166.0222 -237.0475 12.9694 89.2782 67.2449 -1369.6012 -1203.9837 -801.5751 235.9610 89.6877 -113.4629 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1140.814765 S2=0.76468 S2-1=0. 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