Gaussian 16 GINC-IRENE3521 ZOUBRITL Pyrr_Me-TS1 restart init DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=6,ModRedundant) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:14,18,2,4,25,28,3,7,23,24,5,9,11,22;13/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HB4HH0CHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;;s11;s14;s14;s14;s11;s18;s18;s18;s9;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.3856,.5208,.0546;1.462,.3841,.1014;2.3096,1.472,-.0826;1.9922,-.8808,.35;3.7043,1.3411,-.0311;1.8766,2.4519,-.2702;3.3711,-1.0445,.4079;1.336,-1.733,.4967;4.2071,.0557,.2163;3.7973,-2.0265,.5966;4.6558,2.6139,-.2869;5.9803,2.3538,.2152;5.8817,1.5095,.2031;4.9602,2.9189,-1.8402;5.7124,3.7031,-1.9856;5.2768,2.0343,-2.4054;4.033,3.2736,-2.3096;4.3673,3.8853,.66;5.1017,4.689,.5332;3.3904,4.3084,.3888;4.3168,3.6321,1.7248;5.6403,-.0752,.2676;6.2313,-.6392,1.4859;6.2767,-.755,-.8763;7.7082,-.7319,1.1148;5.8198,-1.6344,1.7139;6.0248,.018,2.3349;7.6835,-1.1423,-.3734;6.2914,-.0773,-1.7343;5.6979,-1.6431,-1.163;8.1767,.2498,1.2333;8.2526,-1.4418,1.7408;8.4712,-.644,-.9424;7.8368,-2.2192,-.4808; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Pyrr_Me-TS1_restart.log NProcShared=64 Mem=60GB Chk=Pyrr_Me-TS1_restart_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Pyrr_Me-TS1 restart init DZ Add virtual bond connecting atoms H12 and B11 Dist= 2.72D+00. The following ModRedundant input section has been read: B 11 12 F B 12 13 F B 13 22 F 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0861 1.3913 1.3939 1.4017 1.0876 1.3898 1.0856 1.4022 1.6096 1.395 1.0869 1.4401 1.4402 1.6119 1.6113 0.8501 1.6043 1.0963 1.0964 1.0981 1.0961 1.0986 1.0956 1.4668 1.475 1.5257 1.1008 1.0933 1.5434 1.0935 1.0981 1.5439 1.0942 1.0919 1.0921 1.093 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|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|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 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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9816 119.9211 120.097 121.8856 118.9993 119.1151 119.4518 120.4389 120.1092 116.6716 120.5623 122.7459 119.7303 120.1762 120.0927 122.1629 116.519 121.3179 110.2116 114.4822 115.1322 101.3272 95.8705 116.7932 93.8828 113.1301 113.4908 108.2754 108.0931 106.9475 106.5024 112.9935 108.5412 113.3932 106.5513 108.2263 106.7337 117.7437 116.3386 107.0416 102.2041 111.6569 109.7441 110.9345 114.0924 108.1771 104.8454 109.1899 110.3559 113.5089 111.2565 107.6665 103.5975 109.489 112.5 110.4723 112.816 107.9255 105.1869 111.9091 110.0651 111.6782 110.7554 107.2903 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|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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 -179.9697 0.1234 0.2275 -179.6794 -179.9985 0.0548 -0.1955 179.8577 -0.0236 178.387 179.8832 -1.7062 -0.035 -179.7293 179.9119 0.2176 -0.2138 179.9574 -178.5866 1.5846 162.1271 -84.4436 55.0835 -19.5615 93.8678 -126.6052 0.2462 -179.9331 179.9408 -0.2385 123.3754 -107.5825 -56.455 72.5871 20.8356 -100.7736 140.3615 -172.3657 -48.7323 69.2829 -53.7865 69.8469 -172.1379 48.8059 172.4393 -69.5455 173.7191 -68.3294 50.0936 58.1333 176.0848 -65.4922 -47.7165 70.235 -171.3421 175.1148 56.4812 -63.4615 41.8354 -76.7982 163.2591 -162.8811 75.1678 -42.9877 -28.85 -150.8012 91.0434 -37.4209 80.439 -159.5626 81.7231 -160.417 -40.4186 -155.8015 -37.9416 82.0568 4.2884 -117.1599 123.6342 123.3749 1.9267 -117.2792 -115.0024 123.5493 4.3434 20.2629 141.8616 -98.6218 -96.9107 24.688 144.2046 142.1938 -96.2075 23.3091 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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00173 0.00229 0.00251 0.00464 0.00867 0.01313 0.01562 0.01913 0.02044 0.02153 0.02176 0.02186 0.02193 0.02204 0.02221 0.02527 0.02616 0.03349 0.03547 0.04718 0.04784 0.04974 0.05099 0.05230 0.05547 0.05593 0.05619 0.05851 0.06051 0.06071 0.07057 0.07100 0.07697 0.08352 0.08455 0.09522 0.09762 0.10789 0.11410 0.14083 0.14988 0.15827 0.15905 0.15997 0.16000 0.16000 0.16002 0.16006 0.16016 0.16067 0.16252 0.17666 0.20511 0.21492 0.21871 0.22000 0.22573 0.23023 0.23399 0.23633 0.24620 0.27119 0.27524 0.29472 0.32193 0.32980 0.33658 0.33841 0.33882 0.33942 0.34094 0.34118 0.34158 0.34184 0.34341 0.34445 0.34470 0.34529 0.34558 0.34846 0.35089 0.35166 0.35266 0.35331 0.35499 0.39947 0.42052 0.43388 0.45671 0.46622 0.46976 0.47531 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -4.68226924e-09 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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.05240 2.62964 2.63383 2.64832 2.05512 2.62680 2.05141 2.64979 3.04155 2.63541 2.05392 2.72369 2.72160 3.04614 3.04552 1.60641 3.03170 2.07172 2.07196 2.07498 2.07111 2.07615 2.07031 2.77338 2.77679 2.89963 2.07850 2.06596 2.89981 2.06447 2.07964 2.93308 2.06497 2.06341 2.06464 2.06345 2.09399 2.09301 2.09618 2.12679 2.07692 2.07947 2.08533 2.10190 2.09596 2.03636 2.10988 2.13643 2.08863 2.09654 2.09801 2.13307 2.02893 2.12118 1.91672 2.00124 2.01160 1.77898 1.66687 2.03459 1.62844 1.97128 1.98348 1.89105 1.88545 1.86712 1.85873 1.97186 1.89341 1.98033 1.85899 1.88919 1.86314 2.05073 2.03345 1.84209 1.80143 1.93776 1.91613 1.93602 1.98705 1.88530 1.80501 1.91872 1.92486 1.98815 1.94065 1.88572 1.82996 1.92532 1.94232 1.92738 1.96388 1.87570 1.82985 1.92734 1.94054 1.92858 1.96249 1.87584 -3.14005 0.00247 0.00509 -3.13557 -3.14000 0.00196 -0.00196 3.14000 -0.00278 3.10497 3.13788 -0.03755 -0.00327 -3.13877 3.13796 0.00245 -0.00261 3.14079 -3.10980 0.03359 2.77623 -1.51673 0.91874 -0.40118 1.58905 -2.25867 0.00566 -3.13783 3.14116 -0.00233 2.16586 -1.90650 -0.97394 1.23688 0.44544 -1.68335 2.52874 -3.01380 -0.85796 1.20419 -0.94425 1.21159 -3.00945 0.84353 2.99937 -1.22167 3.02214 -1.20406 0.86328 1.01558 3.07257 -1.14328 -0.83940 1.21759 -2.99826 3.03338 0.95817 -1.12527 0.73234 -1.34288 2.85687 -3.03336 1.12065 -0.95690 -0.72258 -2.85176 1.35388 -0.44257 1.63256 -2.57030 1.63385 -2.57421 -0.49388 -2.51858 -0.44345 1.63687 0.41595 -1.66156 2.54095 2.49794 0.42043 -1.66024 -1.64958 2.55610 0.47542 0.01603 2.09270 -2.09454 -2.05771 0.01897 2.11491 2.12962 -2.07689 0.01905 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00011 -0.00009 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00058 -0.00109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00003 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00005 -0.00002 -0.00003 -0.00000 0.00001 0.00010 0.00008 -0.00001 0.00008 0.00006 0.00003 0.00000 0.00003 0.00001 0.00016 0.00019 0.00018 0.00021 -0.00003 -0.00010 -0.00007 0.00002 0.00006 0.00006 0.00004 0.00008 0.00008 0.00003 0.00007 0.00007 -0.00005 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00006 0.00002 0.00000 0.00001 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 -0.00002 -0.00004 -0.00005 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00006 0.00005 -0.00001 0.00010 -0.00005 -0.00004 0.00005 -0.00000 0.00006 -0.00005 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00007 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00005 0.00004 -0.00005 0.00002 -0.00005 -0.00000 -0.00002 -0.00006 0.00005 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00012 -0.00001 -0.00002 -0.00013 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00002 0.00011 0.00015 0.00012 0.00016 0.00020 0.00011 0.00014 0.00003 0.00007 0.00008 0.00004 0.00009 0.00009 0.00003 0.00007 0.00008 -0.00006 -0.00006 -0.00006 0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00003 -0.00027 -0.00028 -0.00024 -0.00030 -0.00030 -0.00027 -0.00024 -0.00023 -0.00027 -0.00020 -0.00020 -0.00023 0.00066 0.00072 0.00072 0.00067 0.00074 0.00073 0.00063 0.00070 0.00069 0.00060 0.00064 0.00063 0.00059 0.00063 0.00062 0.00063 0.00067 0.00065 -0.00077 -0.00085 -0.00082 -0.00085 -0.00093 -0.00090 -0.00083 -0.00091 -0.00088 2.05240 2.62964 2.63382 2.64832 2.05512 2.62680 2.05141 2.64979 3.04156 2.63540 2.05392 2.72369 2.72160 3.04612 3.04552 1.60641 3.03170 2.07172 2.07196 2.07499 2.07111 2.07615 2.07031 2.77338 2.77678 2.89968 2.07850 2.06596 2.89976 2.06446 2.07965 2.93307 2.06497 2.06341 2.06465 2.06346 2.09399 2.09301 2.09618 2.12680 2.07692 2.07946 2.08533 2.10190 2.09596 2.03635 2.10988 2.13644 2.08863 2.09653 2.09802 2.13308 2.02893 2.12118 1.91666 2.00130 2.01158 1.77908 1.66683 2.03455 1.62849 1.97128 1.98354 1.89100 1.88545 1.86711 1.85873 1.97185 1.89342 1.98033 1.85899 1.88920 1.86315 2.05074 2.03344 1.84211 1.80150 1.93775 1.91612 1.93600 1.98705 1.88529 1.80496 1.91873 1.92487 1.98817 1.94064 1.88574 1.83001 1.92536 1.94227 1.92740 1.96383 1.87570 1.82983 1.92728 1.94059 1.92858 1.96250 1.87586 -3.14005 0.00247 0.00510 -3.13557 -3.14002 0.00195 -0.00198 3.13999 -0.00275 3.10499 3.13791 -0.03753 -0.00326 -3.13877 3.13796 0.00245 -0.00265 3.14076 -3.10984 0.03357 2.77611 -1.51674 0.91873 -0.40131 1.58903 -2.25869 0.00569 -3.13782 3.14119 -0.00231 2.16597 -1.90635 -0.97382 1.23704 0.44563 -1.68324 2.52888 -3.01378 -0.85789 1.20426 -0.94422 1.21167 -3.00936 0.84356 2.99945 -1.22159 3.02207 -1.20412 0.86322 1.01562 3.07261 -1.14324 -0.83944 1.21756 -2.99829 3.03311 0.95789 -1.12552 0.73204 -1.34318 2.85660 -3.03360 1.12042 -0.95716 -0.72278 -2.85196 1.35365 -0.44191 1.63328 -2.56959 1.63452 -2.57347 -0.49315 -2.51794 -0.44275 1.63757 0.41655 -1.66092 2.54158 2.49853 0.42106 -1.65963 -1.64895 2.55677 0.47608 0.01526 2.09185 -2.09536 -2.05856 0.01803 2.11401 2.12879 -2.07780 0.01817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001749 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.602321e-09 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0861 1.3915 1.3938 1.4014 1.0875 1.39 1.0856 1.4022 1.6095 1.3946 1.0869 1.4413 1.4402 1.6119 1.6116 0.8501 1.6043 1.0963 1.0964 1.098 1.096 1.0986 1.0956 1.4676 1.4694 1.5344 1.0999 1.0933 1.5345 1.0925 1.1005 1.5521 1.0927 1.0919 1.0926 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9767 119.9208 120.1021 121.8562 118.999 119.1447 119.4804 120.4298 120.0897 116.6747 120.8871 122.4085 119.6694 120.1226 120.2071 122.2161 116.2493 121.5346 109.82 114.6629 115.2559 101.9281 95.5049 116.5733 93.3027 112.946 113.6449 108.3491 108.0282 106.9782 106.4976 112.979 108.4845 113.4648 106.5122 108.2429 106.7503 117.4979 116.5079 105.5442 103.2144 111.0255 109.7863 110.9258 113.8496 108.0197 103.4194 109.9345 110.2864 113.9127 111.1908 108.0439 104.849 110.3126 111.2868 110.4307 112.5223 107.4695 104.8426 110.4282 111.1848 110.4997 112.4423 107.4777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.9118 0.1416 0.2919 -179.6548 -179.9087 0.1122 -0.1123 179.9086 -0.1592 177.9019 179.7874 -2.1515 -0.1871 -179.8385 179.7921 0.1406 -0.1495 179.9539 -178.1786 1.9248 159.0662 -86.9022 52.6402 -22.986 91.0456 -129.412 0.3243 -179.7844 179.9754 -0.1333 124.0948 -109.2344 -55.8026 70.8682 25.5216 -96.4486 144.8861 -172.6782 -49.1576 68.9948 -54.1018 69.4189 -172.4288 48.3307 171.8513 -69.9963 173.1557 -68.9874 49.4622 58.1882 176.0451 -65.5054 -48.0942 69.7627 -171.7877 173.7999 54.8989 -64.4734 41.9598 -76.9412 163.6865 -173.7987 64.2083 -54.8262 -41.4007 -163.3936 77.5719 -25.3574 93.5386 -147.2676 93.6128 -147.4912 -28.2974 -144.3038 -25.4078 93.786 23.8323 -95.2004 145.5857 143.1217 24.089 -95.125 -94.5137 146.4536 27.2397 0.9185 119.9031 -120.0083 -117.8979 1.0866 121.1752 122.0182 -118.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 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 0 168.94609999999994 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33093 0.00738 0.00198 0.00263 1.99655 0.67835 0.74344 0.75203 0.56298 0.49061 0.24631 0.18263 0.42383 0.00308 0.00254 0.00638 0.01307 0.01003 1.99655 0.67690 0.75488 0.73656 0.56421 0.52217 0.20822 0.26634 0.43554 0.00272 0.00569 0.00306 0.01130 0.01302 1.99651 0.67676 0.74907 0.74292 0.57126 0.50408 0.21296 0.23805 0.42965 0.00290 0.00525 0.00389 0.01021 0.01277 1.99692 0.67873 0.76358 0.75849 0.52638 0.51787 0.15084 0.15164 0.36440 0.00281 0.00532 0.00494 0.01088 0.00826 0.53333 0.34158 0.00264 0.00667 0.00276 1.99653 0.67687 0.75869 0.73478 0.57473 0.47744 0.19292 0.23407 0.43339 0.00276 0.00644 0.00318 0.01015 0.01185 0.53303 0.32876 0.00399 0.00530 0.00280 1.99660 0.67635 0.65966 0.77154 0.61302 0.41398 0.08947 0.15197 0.41596 0.00408 0.00640 0.00670 0.01934 0.01880 0.53099 0.33828 0.00274 0.00660 0.00290 1.99676 0.52202 0.36288 0.56346 0.55775 0.34696 0.12181 0.14731 0.18651 0.01424 0.01058 0.01309 0.00940 0.01405 0.54562 0.43451 0.00257 0.00684 0.00134 0.43393 0.37273 0.00146 0.02008 0.00063 1.99667 0.64510 0.68513 0.68437 0.73439 0.61802 0.35050 0.33093 0.37178 0.00326 0.00440 0.00519 0.00316 0.00727 0.52349 0.36540 0.00435 0.00448 0.00304 0.52424 0.37373 0.00275 0.00531 0.00393 0.51985 0.36044 0.00527 0.00284 0.00403 1.99658 0.64235 0.68410 0.71879 0.70183 0.63216 0.35429 0.36615 0.35212 0.00910 0.00168 0.00225 0.00260 0.00775 0.52336 0.36390 0.00445 0.00482 0.00258 0.51984 0.36240 0.00558 0.00360 0.00303 0.52333 0.36320 0.00240 0.00301 0.00643 1.99738 0.75406 0.79431 0.94796 0.75182 0.88686 0.41766 0.60615 0.36991 0.00845 0.00970 0.00897 0.00889 0.00549 1.99673 0.65916 0.69066 0.71023 0.66264 0.52979 0.23964 0.31281 0.21146 0.01046 0.00993 0.01319 0.00949 0.00777 1.99678 0.66022 0.68826 0.69890 0.67446 0.53132 0.23672 0.29599 0.22878 0.01105 0.00950 0.01161 0.01005 0.00853 1.99683 0.64943 0.69118 0.72142 0.68026 0.58854 0.26672 0.36027 0.26835 0.00849 0.00596 0.00676 0.00606 0.00799 0.53072 0.33784 0.00281 0.00603 0.00196 0.53093 0.31445 0.00211 0.00383 0.00484 1.99682 0.64939 0.69275 0.72247 0.67809 0.58800 0.26869 0.35961 0.26673 0.00855 0.00632 0.00628 0.00612 0.00792 0.53073 0.31300 0.00208 0.00337 0.00548 0.53038 0.33826 0.00280 0.00608 0.00183 0.52977 0.31839 0.00338 0.00527 0.00257 0.52932 0.32278 0.00294 0.00527 0.00304 0.52972 0.31761 0.00349 0.00487 0.00287 0.52931 0.32273 0.00292 0.00572 0.00261 Mulliken charges: 1 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 H C C C C H C H C H B H H C H H H C H H H N C C C H H C H H H H H H 0.123734 -0.111834 -0.197142 -0.156283 0.058942 0.113019 -0.113816 0.126119 0.156130 0.118486 0.133198 0.009120 0.171177 -0.440159 0.099242 0.090049 0.107560 -0.471737 0.100888 0.105546 0.101632 -0.567608 -0.063970 -0.062190 -0.258241 0.120637 0.143838 -0.257740 0.145336 0.120641 0.140629 0.136655 0.141443 0.136700 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.369248 -0.357529 -0.319596 -0.312481 -0.304045 0.070895 0.075835 0.136046 0.166249 0.178464 1.131981 1.363389 1.317920 1.448020 1.220731 1.352979 1.361528 0.968492 0.931352 0.974806 5.449587573164D+02 2.1797 -3.4520 0.8271 4.1656 -58.5753 -91.4577 -89.3322 -17.2487 5.2963 -0.2665 21.2131 -11.6693 -9.5438 -17.2487 5.2963 -0.2665 -978.8073 -199.4961 -10.7254 -430.8918 -141.1144 27.4457 -410.3629 -61.9410 -3.6443 3.4432 -11670.9816 -1952.4511 -538.8010 -1026.4174 115.3276 -749.2665 95.5343 -48.8173 127.0127 -2643.1717 -2329.5694 -418.0838 65.0994 -10.5732 -231.1566 0 -548.7466578 3.984E-9 1.447E-4 15.7714313,-8.6758364,-7.0955949,-12.8239996,3.9376716,-0.198137 C01 [X(C12H20B1N1)] 0.8575794 -1.3581328 0.3254081 -0.000000067 -0.000001199 -0.000000456 -0.000000134 -0.000001832 0.000000331 -0.000000765 -0.000001396 -0.000000271 -0.000001001 0.000000515 0.000000450 0.000005427 0.000000374 0.000005581 -0.000000139 -0.000001026 -0.000000955 0.000002765 -0.000000310 0.000001255 0.000000586 -0.000001004 0.000000023 -0.000004319 -0.000001511 -0.000003969 0.000000071 -0.000000125 0.000000919 -0.000011029 0.000002647 -0.000015979 -0.000069980 -0.000684252 -0.000035156 -0.000111918 -0.000492578 0.000078621 0.000001527 -0.000001928 0.000002384 -0.000000803 0.000000471 0.000000649 -0.000000331 0.000002871 -0.000002399 -0.000001677 0.000000454 0.000000832 -0.000000526 0.000003330 -0.000000843 -0.000001151 -0.000000416 -0.000000733 -0.000000690 -0.000000444 -0.000000767 -0.000000763 -0.000000757 -0.000000544 0.000186862 0.001167105 -0.000035290 0.000002121 0.000009966 0.000006084 -0.000001520 0.000007943 -0.000005297 0.000000785 -0.000013559 -0.000006098 0.000001464 -0.000001002 -0.000000794 -0.000000773 -0.000000016 -0.000000646 0.000004441 0.000005382 0.000009269 -0.000000297 -0.000000912 0.000002800 0.000001419 -0.000001357 0.000002006 -0.000001129 0.000004989 0.000000619 0.000001125 0.000000799 -0.000002093 0.000000258 0.000001157 -0.000001583 0.000000162 -0.000002380 0.000002049 168.94609999999994 AuxInfo=1/0/N:14,18,2,4,25,28,3,7,23,24,5,9,11,22;13/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HB4HH0CHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;;s11;s14;s14;s14;s11;s18;s18;s18;s9;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.3715,.5584,.0874;1.4466,.4098,.1285;2.3053,1.4885,-.0604;1.964,-.8607,.3746;3.6983,1.3414,-.0174;1.8821,2.473,-.2456;3.3414,-1.0401,.4272;1.299,-1.7056,.5242;4.1876,.0507,.2294;3.7562,-2.0268,.6158;4.6703,2.5952,-.2886;5.9703,2.336,.2744;5.8786,1.4925,.2231;5.024,2.8487,-1.8407;5.7848,3.6248,-1.9845;5.3552,1.9469,-2.3692;4.1145,3.1927,-2.3508;4.3723,3.9024,.6057;5.1252,4.6886,.4784;3.4139,4.333,.2846;4.2789,3.6869,1.6757;5.6214,-.0904,.2707;6.2105,-.6719,1.4825;6.2425,-.8068,-.8519;7.6939,-.8157,1.1172;5.7644,-1.6519,1.707;6.0273,-.0134,2.3358;7.7138,-.921,-.4312;6.0891,-.2503,-1.7795;5.7845,-1.8003,-.9707;8.2527,.0634,1.447;8.1386,-1.6875,1.6014;8.2982,-.1049,-.8627;8.1523,-1.8583,-.7797; Gaussian 16 GINC-IRENE3521 ZOUBRITL Pyrr_Me-TS1 restart DZ ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 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 0 168.94609999999994 AuxInfo=1/0/N:14,18,2,4,25,28,3,7,23,24,5,9,11,22;13/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HB4HH0CHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;;s11;s14;s14;s14;s11;s18;s18;s18;s9;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.3715,.5584,.0874;1.4466,.4098,.1285;2.3053,1.4885,-.0604;1.964,-.8607,.3746;3.6983,1.3414,-.0174;1.8821,2.473,-.2456;3.3414,-1.0401,.4272;1.299,-1.7056,.5242;4.1876,.0507,.2294;3.7562,-2.0268,.6158;4.6703,2.5952,-.2886;5.9703,2.336,.2744;5.8786,1.4925,.2231;5.024,2.8487,-1.8407;5.7848,3.6248,-1.9845;5.3552,1.9469,-2.3692;4.1145,3.1927,-2.3508;4.3723,3.9024,.6057;5.1252,4.6886,.4784;3.4139,4.333,.2846;4.2789,3.6869,1.6757;5.6214,-.0904,.2707;6.2105,-.6719,1.4825;6.2425,-.8068,-.8519;7.6939,-.8157,1.1172;5.7644,-1.6519,1.707;6.0273,-.0134,2.3358;7.7138,-.921,-.4312;6.0891,-.2503,-1.7795;5.7845,-1.8003,-.9707;8.2527,.0634,1.447;8.1386,-1.6875,1.6014;8.2982,-.1049,-.8627;8.1523,-1.8583,-.7797; NProcShared=64 Mem=60GB OldChk=Pyrr_Me-TS1_restart_init_DZ.chk Chk=Pyrr_Me-TS1_restart_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Pyrr_Me-TS1 restart DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Pyrr_Me-TS1_restart_DZ.chk" 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0861 1.3915 1.3938 1.4014 1.0875 1.39 1.0856 1.4022 1.6095 1.3946 1.0869 1.4413 1.4402 1.6119 1.6116 0.8501 1.6043 1.0963 1.0964 1.098 1.096 1.0986 1.0956 1.4676 1.4694 1.5344 1.0999 1.0933 1.5345 1.0925 1.1005 1.5521 1.0927 1.0919 1.0926 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9767 119.9208 120.1021 121.8562 118.999 119.1447 119.4804 120.4298 120.0897 116.6747 120.8871 122.4085 119.6694 120.1226 120.2071 122.2161 116.2493 121.5346 109.82 114.6629 115.2559 101.9281 95.5049 116.5733 93.3027 112.946 113.6449 108.3491 108.0282 106.9782 106.4976 112.979 108.4845 113.4648 106.5122 108.2429 106.7503 117.4979 116.5079 105.5442 103.2144 111.0255 109.7863 110.9258 113.8496 108.0197 103.4194 109.9345 110.2864 113.9127 111.1908 108.0439 104.849 110.3126 111.2868 110.4307 112.5223 107.4695 104.8426 110.4282 111.1848 110.4997 112.4423 107.4777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 -179.9118 0.1416 0.2919 -179.6548 -179.9087 0.1122 -0.1123 179.9086 -0.1592 177.9019 179.7874 -2.1515 -0.1871 -179.8385 179.7921 0.1406 -0.1495 179.9539 -178.1786 1.9248 159.0662 -86.9022 52.6402 -22.986 91.0456 -129.412 0.3243 -179.7844 179.9754 -0.1333 124.0948 -109.2344 -55.8026 70.8682 25.5216 -96.4486 144.8861 -172.6782 -49.1576 68.9948 -54.1018 69.4189 -172.4288 48.3307 171.8513 -69.9963 173.1557 -68.9874 49.4622 58.1882 176.0451 -65.5054 -48.0942 69.7627 -171.7877 173.7999 54.8989 -64.4734 41.9598 -76.9412 163.6865 -173.7987 64.2083 -54.8262 -41.4007 -163.3936 77.5719 -25.3574 93.5386 -147.2676 93.6128 -147.4912 -28.2974 -144.3038 -25.4078 93.786 23.8323 -95.2004 145.5857 143.1217 24.089 -95.125 -94.5137 146.4536 27.2397 0.9185 119.9031 -120.0083 -117.8979 1.0866 121.1752 122.0182 -118.9972 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00147 0.00011 0.00165 0.00199 0.00251 0.00556 0.00714 0.01323 0.01618 0.01716 0.01788 0.01894 0.02013 0.02045 0.02277 0.02414 0.02589 0.02745 0.02932 0.03185 0.03382 0.03507 0.03973 0.04017 0.04100 0.04146 0.04349 0.04551 0.04600 0.04651 0.05264 0.05678 0.05737 0.05887 0.06322 0.06417 0.06974 0.07686 0.07716 0.08645 0.09555 0.09881 0.10204 0.10844 0.11017 0.11036 0.11188 0.11715 0.11823 0.11938 0.12394 0.12765 0.13272 0.13391 0.15802 0.18442 0.18912 0.19169 0.19487 0.20331 0.21622 0.21877 0.22571 0.23651 0.24268 0.24736 0.25111 0.26279 0.30486 0.30706 0.31220 0.33106 0.33433 0.33535 0.33647 0.33722 0.33852 0.34044 0.34282 0.34338 0.34454 0.34564 0.34831 0.34996 0.35083 0.35358 0.35961 0.36206 0.36418 0.36690 0.37065 0.42420 0.46054 0.48355 0.49275 0.52621 7.587717328e-10 0.00000000e+00 Linear search 1 2 0.00023881 0.00000005 0.00000004 0.00000001 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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.05234 2.62967 2.63304 2.64867 2.05508 2.62686 2.05151 2.65125 3.03731 2.63644 2.05389 2.72135 2.79494 3.04019 3.04153 1.56054 3.17905 2.07138 2.07106 2.07488 2.07071 2.07607 2.06978 2.77108 2.77363 2.90083 2.07995 2.06648 2.89914 2.06451 2.08151 2.93294 2.06505 2.06363 2.06485 2.06366 2.09424 2.09410 2.09484 2.12738 2.07577 2.08003 2.08524 2.10195 2.09600 2.03888 2.10092 2.14277 2.09225 2.09522 2.09570 2.12777 2.03707 2.11834 1.91254 2.01294 2.01922 1.77841 1.63679 2.03832 1.58679 1.97250 1.98450 1.88595 1.88749 1.86739 1.85915 1.97414 1.88729 1.98232 1.85778 1.89157 1.86345 2.04800 2.03244 1.83952 1.80127 1.94239 1.91778 1.93324 1.98583 1.88357 1.80302 1.92214 1.92889 1.98738 1.93783 1.88422 1.82898 1.92637 1.94223 1.92778 1.96366 1.87559 1.82782 1.92626 1.94236 1.92840 1.96340 1.87632 -3.13933 0.00306 0.00671 -3.13408 -3.13932 0.00225 -0.00217 3.13939 -0.00421 3.10062 3.13658 -0.04178 -0.00457 -3.13949 3.13706 0.00214 -0.00271 -3.14022 -3.10658 0.03909 2.71214 -1.57731 0.88990 -0.46847 1.52527 -2.29072 0.00712 -3.13874 -3.14114 -0.00382 2.16562 -1.91438 -0.97192 1.23127 0.52328 -1.61680 2.60007 -3.00246 -0.84203 1.21783 -0.93255 1.22788 -2.99545 0.82111 2.98153 -1.24179 3.00024 -1.23010 0.83471 1.01300 3.06585 -1.15253 -0.82577 1.22708 -2.99130 3.03174 0.95766 -1.12761 0.73680 -1.33728 2.86063 -3.03913 1.11520 -0.96515 -0.73534 -2.86420 1.33864 -0.43714 1.63843 -2.56395 1.64328 -2.56434 -0.48353 -2.51441 -0.43884 1.64197 0.43140 -1.64419 2.55725 2.51586 0.44027 -1.64148 -1.63637 2.57122 0.48947 0.00333 2.07748 -2.10867 -2.07128 0.00286 2.09990 2.11605 -2.09299 0.00406 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00015 -0.00001 -0.00000 -0.00003 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00007 -0.00001 -0.00009 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00005 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00001 0.00004 -0.00026 -0.00022 -0.00015 -0.00026 -0.00022 -0.00016 0.00000 -0.00003 0.00000 -0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00033 0.00029 0.00031 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00003 -0.00002 -0.00002 -0.00010 -0.00011 -0.00011 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00014 0.00015 0.00012 0.00016 0.00017 0.00014 0.00021 0.00019 0.00021 0.00018 0.00016 0.00019 -0.00043 -0.00048 -0.00046 -0.00043 -0.00048 -0.00046 -0.00041 -0.00046 -0.00045 -0.00044 -0.00049 -0.00049 -0.00041 -0.00047 -0.00046 -0.00045 -0.00050 -0.00050 0.00053 0.00060 0.00059 0.00060 0.00067 0.00066 0.00058 0.00065 0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00015 -0.00001 -0.00000 -0.00003 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 -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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00007 -0.00001 -0.00009 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00005 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00001 0.00004 -0.00026 -0.00022 -0.00015 -0.00026 -0.00022 -0.00016 0.00000 -0.00003 0.00000 -0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00033 0.00029 0.00031 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00003 -0.00002 -0.00002 -0.00010 -0.00011 -0.00011 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 0.00014 0.00015 0.00012 0.00016 0.00017 0.00014 0.00021 0.00019 0.00021 0.00018 0.00016 0.00019 -0.00043 -0.00048 -0.00046 -0.00043 -0.00048 -0.00046 -0.00041 -0.00046 -0.00045 -0.00044 -0.00049 -0.00049 -0.00041 -0.00047 -0.00046 -0.00045 -0.00050 -0.00050 0.00053 0.00060 0.00059 0.00060 0.00067 0.00066 0.00058 0.00065 0.00064 2.05234 2.62967 2.63304 2.64867 2.05508 2.62686 2.05151 2.65125 3.03730 2.63644 2.05389 2.72135 2.79510 3.04018 3.04153 1.56051 3.17932 2.07138 2.07105 2.07489 2.07071 2.07607 2.06978 2.77107 2.77364 2.90079 2.07996 2.06648 2.89918 2.06451 2.08151 2.93293 2.06505 2.06363 2.06484 2.06366 2.09424 2.09410 2.09484 2.12738 2.07577 2.08004 2.08524 2.10195 2.09600 2.03888 2.10091 2.14278 2.09225 2.09522 2.09569 2.12776 2.03709 2.11833 1.91250 2.01297 2.01924 1.77845 1.63672 2.03831 1.58670 1.97250 1.98452 1.88594 1.88750 1.86739 1.85915 1.97414 1.88728 1.98233 1.85778 1.89157 1.86345 2.04799 2.03243 1.83952 1.80123 1.94241 1.91779 1.93324 1.98583 1.88358 1.80307 1.92214 1.92888 1.98737 1.93781 1.88420 1.82896 1.92632 1.94227 1.92776 1.96368 1.87560 1.82784 1.92630 1.94232 1.92842 1.96337 1.87632 -3.13933 0.00306 0.00672 -3.13408 -3.13931 0.00225 -0.00217 3.13939 -0.00422 3.10060 3.13657 -0.04179 -0.00457 -3.13950 3.13705 0.00213 -0.00270 -3.14019 -3.10657 0.03913 2.71188 -1.57753 0.88974 -0.46873 1.52504 -2.29087 0.00713 -3.13877 -3.14114 -0.00385 2.16558 -1.91444 -0.97193 1.23124 0.52362 -1.61651 2.60038 -3.00241 -0.84197 1.21789 -0.93251 1.22793 -2.99540 0.82108 2.98151 -1.24181 3.00014 -1.23021 0.83460 1.01298 3.06582 -1.15255 -0.82579 1.22705 -2.99132 3.03188 0.95781 -1.12749 0.73696 -1.33711 2.86077 -3.03893 1.11539 -0.96494 -0.73516 -2.86403 1.33882 -0.43757 1.63795 -2.56441 1.64285 -2.56482 -0.48399 -2.51482 -0.43930 1.64153 0.43096 -1.64468 2.55676 2.51545 0.43980 -1.64194 -1.63682 2.57072 0.48897 0.00386 2.07808 -2.10808 -2.07068 0.00353 2.10056 2.11663 -2.09233 0.00469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001265 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.786492e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0861 1.3916 1.3933 1.4016 1.0875 1.3901 1.0856 1.403 1.6073 1.3951 1.0869 1.4401 1.479 1.6088 1.6095 0.8258 1.6823 1.0961 1.096 1.098 1.0958 1.0986 1.0953 1.4664 1.4677 1.5351 1.1007 1.0935 1.5342 1.0925 1.1015 1.552 1.0928 1.092 1.0927 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9913 119.9829 120.0253 121.8897 118.9331 119.1772 119.4752 120.4328 120.0919 116.819 120.3737 122.7718 119.8769 120.0473 120.0746 121.912 116.7156 121.3719 109.5806 115.3327 115.693 101.8956 93.7811 116.7869 90.9163 113.0161 113.7037 108.0567 108.1454 106.9934 106.5215 113.1099 108.1338 113.5786 106.4431 108.3789 106.7678 117.3419 116.4501 105.3967 103.2051 111.2906 109.8806 110.7665 113.7797 107.9206 103.3053 110.1307 110.5171 113.8683 111.0294 107.9577 104.7928 110.3726 111.2815 110.4534 112.5096 107.4633 104.7264 110.3665 111.2893 110.4891 112.4947 107.5055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.8704 0.1755 0.3845 -179.5697 -179.8696 0.1287 -0.1244 179.8739 -0.2413 177.6522 179.7127 -2.3937 -0.2617 -179.8793 179.7401 0.1224 -0.1552 -179.9216 -177.9939 2.2398 155.3942 -90.3729 50.9873 -26.8416 87.3913 -131.2485 0.4082 -179.8363 -179.9742 -0.2187 124.0809 -109.6857 -55.6868 70.5466 29.982 -92.6359 148.9729 -172.0281 -48.245 69.7764 -53.4309 70.3522 -171.6265 47.0461 170.8292 -71.1495 171.9009 -70.4793 47.8255 58.0404 175.6603 -66.035 -47.3132 70.3066 -171.3886 173.7061 54.8701 -64.6076 42.2156 -76.6205 163.9019 -174.1296 63.8962 -55.2991 -42.1321 -164.1063 76.6983 -25.0463 93.8748 -146.9033 94.1529 -146.9259 -27.704 -144.0649 -25.1437 94.0782 24.7175 -94.205 146.5195 144.1482 25.2258 -94.0498 -93.7573 147.3202 28.0447 0.191 119.0306 -120.8176 -118.6758 0.1639 120.3156 121.241 -119.9194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0.000000 1.086085 0.000000 2.150872 1.391545 0.000000 2.152271 1.393762 2.413387 0.000000 3.419255 2.441095 1.401430 2.830285 0.000000 2.461455 2.141593 1.087524 3.391954 2.152029 0.000000 3.389791 2.404510 2.775766 1.390043 2.448694 3.863168 0.000000 2.485327 2.157229 3.399509 1.085559 3.915844 4.288825 2.150284 0.000000 3.852336 2.766271 2.386324 2.407543 1.402206 3.377688 1.394597 3.393450 0.000000 4.291672 3.392482 3.862621 2.151734 3.427664 4.950049 1.086888 2.479751 2.156727 0.000000 4.771748 3.916878 2.621143 4.439300 1.609517 2.791193 3.936167 5.524796 2.641189 4.797567 0.000000 5.877196 4.918870 3.776645 5.126386 2.497335 4.123405 4.281641 6.182097 2.898761 4.904425 1.440208 0.000000 5.587394 4.563289 3.584589 4.569980 2.198762 4.141637 3.590648 5.593846 2.222217 4.128477 1.714028 0.850076 0.000000 5.532509 4.756401 3.522979 5.294426 2.711852 3.543576 4.805892 6.341130 3.579630 5.604661 1.611948 2.373230 2.613274 0.000000 6.557383 5.798323 4.513688 6.346972 3.665700 4.425055 5.792012 7.404690 4.497436 6.543543 2.275566 2.607344 3.070747 1.096309 0.000000 5.727096 4.886492 3.852652 5.187619 2.939921 4.104707 4.560354 6.177784 3.422244 5.220867 2.284346 2.742049 2.683455 1.096436 1.774286 0.000000 5.186009 4.583562 3.379937 5.336958 3.007601 3.151729 5.121643 6.339289 4.066360 6.014380 2.217758 3.327108 3.553589 1.098034 1.763690 1.758301 0.000000 5.239941 4.580938 3.247007 5.342312 2.720537 2.994751 5.051957 6.395417 3.874424 5.961133 1.611619 2.262043 2.867573 2.742252 2.963308 3.693242 3.051342 0.000000 6.309424 5.653493 4.299181 6.387387 3.672317 3.993783 6.000162 7.451692 4.738267 6.854912 2.275436 2.508063 3.293627 2.962118 2.762743 3.959680 3.356122 1.095984 0.000000 4.852017 4.391488 3.072290 5.392991 3.020223 2.467102 5.375389 6.402690 4.351952 6.377584 2.219702 3.243948 3.761258 3.051693 3.357328 4.062623 2.955751 1.098649 1.758599 0.000000 5.251482 4.599436 3.426705 5.266139 2.950458 3.302978 4.978110 6.267761 3.914307 5.834618 2.281154 2.578583 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53335 0.33093 0.00738 0.00198 0.00263 1.99655 0.67835 0.74344 0.75203 0.56298 0.49061 0.24631 0.18263 0.42383 0.00308 0.00254 0.00638 0.01307 0.01003 1.99655 0.67690 0.75488 0.73656 0.56421 0.52217 0.20822 0.26634 0.43554 0.00272 0.00569 0.00306 0.01130 0.01302 1.99651 0.67676 0.74907 0.74292 0.57126 0.50408 0.21296 0.23805 0.42965 0.00290 0.00525 0.00389 0.01021 0.01277 1.99692 0.67873 0.76358 0.75849 0.52638 0.51787 0.15084 0.15164 0.36440 0.00281 0.00532 0.00494 0.01088 0.00826 0.53333 0.34158 0.00264 0.00667 0.00276 1.99653 0.67687 0.75869 0.73478 0.57473 0.47744 0.19292 0.23407 0.43339 0.00276 0.00644 0.00318 0.01015 0.01185 0.53303 0.32876 0.00399 0.00530 0.00280 1.99660 0.67635 0.65966 0.77154 0.61302 0.41398 0.08947 0.15197 0.41596 0.00408 0.00640 0.00670 0.01934 0.01880 0.53099 0.33828 0.00274 0.00660 0.00290 1.99676 0.52202 0.36288 0.56346 0.55775 0.34696 0.12181 0.14731 0.18651 0.01424 0.01058 0.01309 0.00940 0.01405 0.54562 0.43451 0.00257 0.00684 0.00134 0.43393 0.37273 0.00146 0.02008 0.00063 1.99667 0.64510 0.68513 0.68437 0.73439 0.61802 0.35050 0.33093 0.37178 0.00326 0.00440 0.00519 0.00316 0.00727 0.52349 0.36540 0.00435 0.00448 0.00304 0.52424 0.37373 0.00275 0.00531 0.00393 0.51985 0.36044 0.00527 0.00284 0.00403 1.99658 0.64235 0.68410 0.71879 0.70183 0.63216 0.35429 0.36615 0.35212 0.00910 0.00168 0.00225 0.00260 0.00775 0.52336 0.36390 0.00445 0.00482 0.00258 0.51984 0.36240 0.00558 0.00360 0.00303 0.52333 0.36320 0.00240 0.00301 0.00643 1.99738 0.75406 0.79431 0.94796 0.75182 0.88686 0.41766 0.60615 0.36991 0.00845 0.00970 0.00897 0.00889 0.00549 1.99673 0.65916 0.69066 0.71023 0.66264 0.52979 0.23964 0.31281 0.21146 0.01046 0.00993 0.01319 0.00949 0.00777 1.99678 0.66022 0.68826 0.69890 0.67446 0.53132 0.23672 0.29599 0.22878 0.01105 0.00950 0.01161 0.01005 0.00853 1.99683 0.64943 0.69118 0.72142 0.68026 0.58854 0.26672 0.36027 0.26835 0.00849 0.00596 0.00676 0.00606 0.00799 0.53072 0.33784 0.00281 0.00603 0.00196 0.53093 0.31445 0.00211 0.00383 0.00484 1.99682 0.64939 0.69275 0.72247 0.67809 0.58800 0.26869 0.35961 0.26673 0.00855 0.00632 0.00628 0.00612 0.00792 0.53073 0.31300 0.00208 0.00337 0.00548 0.53038 0.33826 0.00280 0.00608 0.00183 0.52977 0.31839 0.00338 0.00527 0.00257 0.52932 0.32278 0.00294 0.00527 0.00304 0.52972 0.31761 0.00349 0.00487 0.00287 0.52931 0.32273 0.00292 0.00572 0.00261 Mulliken charges: 1 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 H C C C C H C H C H B H H C H H H C H H H N C C C H H C H H H H H H 0.123734 -0.111834 -0.197142 -0.156283 0.058942 0.113019 -0.113816 0.126119 0.156130 0.118486 0.133198 0.009120 0.171177 -0.440159 0.099242 0.090049 0.107560 -0.471737 0.100888 0.105546 0.101632 -0.567608 -0.063970 -0.062190 -0.258241 0.120637 0.143838 -0.257740 0.145336 0.120641 0.140629 0.136654 0.141443 0.136700 -0.00000 2.1797 -3.4520 0.8271 4.1656 -58.5753 -91.4577 -89.3322 -17.2487 5.2963 -0.2665 21.2131 -11.6693 -9.5438 -17.2487 5.2963 -0.2665 -978.8072 -199.4961 -10.7254 -430.8917 -141.1144 27.4457 -410.3629 -61.9410 -3.6443 3.4432 -11670.9813 -1952.4511 -538.8010 -1026.4174 115.3277 -749.2665 95.5343 -48.8173 127.0127 -2643.1716 -2329.5693 -418.0838 65.0994 -10.5732 -231.1566 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2018226437. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.11D-02 9.57D-02. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 8.19D-03 2.09D-02. 99 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.55D-04 2.42D-03. 99 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.13D-06 1.19D-04. 99 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.38D-09 7.67D-06. 99 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.29D-11 6.85D-07. 77 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 9.28D-14 3.45D-08. 7 vectors produced by pass 7 Test12= 1.27D-14 1.00D-09 XBig12= 4.12D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 678 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 175.342 -1.095 181.976 1.301 -11.834 116.156 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 1 6 6 6 6 1 6 1 6 1 5 1 1 6 1 1 1 6 1 1 1 7 6 6 6 1 1 6 1 1 1 1 1 1 -0.000000068 -0.000001199 -0.000000455 -0.000000141 -0.000001849 0.000000335 -0.000000743 -0.000001389 -0.000000271 -0.000001018 0.000000521 0.000000447 0.000005423 0.000000384 0.000005578 -0.000000141 -0.000001025 -0.000000955 0.000002778 -0.000000309 0.000001255 0.000000587 -0.000001004 0.000000023 -0.000004328 -0.000001507 -0.000003970 0.000000072 -0.000000129 0.000000920 -0.000011034 0.000002642 -0.000015973 -0.000069980 -0.000684261 -0.000035156 -0.000111916 -0.000492563 0.000078621 0.000001536 -0.000001926 0.000002391 -0.000000804 0.000000470 0.000000647 -0.000000329 0.000002869 -0.000002402 -0.000001683 0.000000455 0.000000830 -0.000000530 0.000003326 -0.000000845 -0.000001151 -0.000000416 -0.000000733 -0.000000689 -0.000000443 -0.000000766 -0.000000762 -0.000000757 -0.000000548 0.000186857 0.001167105 -0.000035276 0.000002116 0.000009957 0.000006088 -0.000001506 0.000007948 -0.000005307 0.000000792 -0.000013546 -0.000006097 0.000001467 -0.000000996 -0.000000797 -0.000000774 -0.000000015 -0.000000647 0.000004438 0.000005372 0.000009271 -0.000000296 -0.000000911 0.000002799 0.000001412 -0.000001368 0.000002006 -0.000001132 0.000004984 0.000000616 0.000001125 0.000000796 -0.000002091 0.000000259 0.000001162 -0.000001586 0.000000161 -0.000002378 0.000002049 0.001167105 0.000144683 7 -548.746602026 PT81455.200S 2021-04-17T19:20:02.000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 14 18 22 23 24 25 28 C C C C C C B C C N C C C C 0.011900 -0.084123 -0.030165 0.058942 0.004670 0.156130 0.142318 -0.143308 -0.163670 -0.396431 0.200505 0.203787 0.019042 0.020403 -0.00000 -10.29524 -10.29295 -10.29122 -10.28941 -10.28623 -10.26960 -10.24344 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2.85110 2.85960 2.88115 2.89899 2.92252 2.93967 2.95125 2.97654 2.98492 2.99039 3.01014 3.01711 3.02993 3.06077 3.12786 3.14994 3.18636 3.19370 3.29411 3.31292 3.32269 3.33164 3.34494 3.36767 3.38787 3.42537 3.45322 3.45412 3.50744 3.54955 3.56295 3.56843 3.58251 3.59036 3.60021 3.61020 3.67390 3.97447 4.07404 48 49 50 51 52 53 54 55 56 57 O|O|O|O|O|V|V|V|V|V -0.37223 -0.36018 -0.31840 -0.31038 -0.30441 0.07142 0.07500 0.13414 0.16700 0.17546 0.01172 0.03897 0.00478 -0.00533 0.00426 0.00049 0.00123 0.00418 0.03248 -0.00514 0.01361 0.04592 0.00548 -0.00503 0.00541 0.00450 0.00677 0.04061 0.30464 -0.06890 0.00022 0.00040 -0.00001 0.00000 0.00005 0.00010 -0.00000 -0.00014 -0.00205 0.00052 0.00036 -0.00207 0.00097 0.00053 -0.00092 -0.00199 -0.00127 -0.00065 0.00177 -0.00132 0.00177 0.00054 0.00608 0.00153 -0.00477 -0.01041 -0.00698 0.00240 0.00090 0.00132 0.00209 0.01184 0.00045 -0.00006 0.00080 0.00035 0.00163 0.00823 0.01733 0.00436 -0.00431 -0.02560 -0.00101 -0.00019 -0.00135 -0.00191 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3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53334 0.33104 0.00739 0.00198 0.00263 1.99655 0.67824 0.74325 0.75250 0.56320 0.49051 0.24639 0.18222 0.42478 0.00307 0.00252 0.00637 0.01307 0.01006 1.99655 0.67685 0.75469 0.73693 0.56373 0.52149 0.20721 0.26662 0.43687 0.00273 0.00572 0.00302 0.01129 0.01304 1.99651 0.67692 0.74958 0.74332 0.57008 0.50377 0.21288 0.23752 0.42963 0.00287 0.00526 0.00390 0.01024 0.01280 1.99692 0.67822 0.76231 0.75892 0.52917 0.51815 0.14830 0.14866 0.36789 0.00278 0.00532 0.00481 0.01079 0.00833 0.53339 0.34226 0.00265 0.00668 0.00275 1.99654 0.67689 0.75862 0.73544 0.57394 0.47859 0.19143 0.23459 0.43374 0.00277 0.00638 0.00314 0.01019 0.01184 0.53306 0.32884 0.00397 0.00532 0.00279 1.99660 0.67657 0.66344 0.76986 0.60905 0.41485 0.09118 0.15117 0.41375 0.00402 0.00650 0.00665 0.01920 0.01922 0.53101 0.33864 0.00276 0.00660 0.00288 1.99678 0.52535 0.35031 0.56996 0.54989 0.35819 0.12495 0.14635 0.18220 0.01366 0.01150 0.01311 0.00965 0.01361 0.54326 0.42302 0.00229 0.00694 0.00142 0.44568 0.38152 0.00134 0.01804 0.00063 1.99668 0.64505 0.68671 0.68555 0.73451 0.61728 0.35103 0.33238 0.36838 0.00324 0.00466 0.00477 0.00309 0.00735 0.52332 0.36340 0.00434 0.00451 0.00302 0.52396 0.37053 0.00282 0.00539 0.00381 0.51939 0.35762 0.00518 0.00280 0.00419 1.99658 0.64188 0.68535 0.72009 0.70177 0.63356 0.35622 0.36639 0.35076 0.00879 0.00214 0.00220 0.00255 0.00756 0.52309 0.36124 0.00448 0.00483 0.00254 0.51935 0.35888 0.00552 0.00362 0.00311 0.52300 0.35970 0.00242 0.00297 0.00643 1.99736 0.75377 0.79243 0.95302 0.74842 0.88534 0.41452 0.61045 0.36479 0.00831 0.00944 0.00920 0.00885 0.00539 1.99673 0.65914 0.68989 0.70851 0.66439 0.52784 0.24039 0.31090 0.21274 0.01052 0.00986 0.01339 0.00964 0.00777 1.99677 0.66030 0.68847 0.69767 0.67511 0.52942 0.23749 0.29405 0.22906 0.01131 0.00941 0.01167 0.01033 0.00848 1.99682 0.64961 0.69151 0.72070 0.68003 0.58761 0.26838 0.35873 0.26880 0.00849 0.00599 0.00673 0.00602 0.00805 0.53095 0.34213 0.00282 0.00602 0.00196 0.53135 0.31808 0.00211 0.00381 0.00487 1.99682 0.64966 0.69304 0.72166 0.67816 0.58691 0.26885 0.35814 0.26730 0.00858 0.00628 0.00634 0.00611 0.00795 0.53126 0.31644 0.00210 0.00336 0.00549 0.53063 0.34360 0.00279 0.00609 0.00182 0.52998 0.32044 0.00341 0.00521 0.00259 0.52952 0.32465 0.00292 0.00533 0.00300 0.52992 0.31967 0.00345 0.00492 0.00285 0.52949 0.32481 0.00294 0.00567 0.00264 Mulliken charges: 1 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 H C C C C H C H C H B H H C H H H C H H H N C C C H H C H H H H H H 0.123624 -0.112719 -0.196730 -0.155271 0.059425 0.112261 -0.114088 0.126018 0.157944 0.118106 0.134497 0.023078 0.152786 -0.440686 0.101404 0.093499 0.110805 -0.475854 0.103811 0.109527 0.105467 -0.561284 -0.061709 -0.059534 -0.257479 0.116126 0.139789 -0.255813 0.141352 0.115070 0.138362 0.134583 0.139188 0.134447 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.372234 -0.360185 -0.318395 -0.310382 -0.304410 0.071416 0.074997 0.134138 0.166995 0.175464 1.138122 1.365957 1.270754 1.484775 1.256308 1.355297 1.353481 0.976531 0.949023 0.940487 5.449614940021D+02 2.0030 -2.9583 0.7472 3.6499 -60.6962 -90.1100 -89.2647 -14.6880 4.8815 -0.2800 19.3275 -10.0864 -9.2411 -14.6880 4.8815 -0.2800 -998.1515 -193.3736 -11.6601 -424.3024 -127.1691 25.3721 -410.5227 -60.5496 -3.7793 3.6190 -11834.7283 -1943.6745 -531.7170 -942.9508 111.0295 -714.3620 93.8013 -46.0421 123.7564 -2612.3780 -2332.7069 -415.4213 67.0219 -8.3342 -223.2971 0 -548.746602 3.086E-9 1.17E-6 14.369493,-7.4989702,-6.8705228,-10.9201479,3.6292441,-0.2081948 C01 [X(C12H20B1N1)] 0.7880453 -1.163877 0.2939807 0.000000024 -0.000000671 -0.000000611 0.000000019 -0.000000489 -0.000000493 -0.000000080 -0.000000438 0.000000042 0.000000087 -0.000000360 -0.000000073 0.000000606 -0.000000300 0.000000249 -0.000000331 -0.000000682 -0.000000774 0.000000221 -0.000000296 0.000000246 0.000000331 -0.000000435 -0.000000031 -0.000000476 0.000000020 -0.000000629 0.000000330 -0.000000140 0.000000337 -0.000001007 0.000000520 -0.000001281 -0.000000325 0.000007051 0.000001784 -0.000000482 -0.000007050 -0.000002134 0.000000564 -0.000000689 -0.000000369 -0.000000193 -0.000000234 -0.000000452 0.000000067 -0.000000175 -0.000000304 -0.000000027 -0.000000617 -0.000000687 -0.000000416 0.000000292 -0.000001045 -0.000000661 0.000000049 -0.000000876 -0.000000446 0.000000041 -0.000000760 -0.000000853 0.000000194 -0.000000683 -0.000000822 -0.000000593 0.000000694 0.000000210 0.000000841 0.000001441 0.000000939 0.000001061 -0.000000061 0.000000353 0.000000045 -0.000000199 0.000000377 0.000000531 0.000000528 -0.000000305 0.000000765 0.000000160 0.000000585 0.000000230 0.000001510 0.000000657 -0.000000299 0.000000620 0.000000432 0.000000017 0.000000640 -0.000000349 0.000001055 0.000000498 0.000000334 0.000000490 0.000000577 0.000000290 0.000000505 0.000000443 0.000000346 -0.000000236 0.000001693 168.94609999999994 AuxInfo=1/0/N:14,18,2,4,25,28,3,7,23,24,5,9,11,22;13/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HB4HH0CHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;;s11;s14;s14;s14;s11;s18;s18;s18;s9;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.3701,.556,.116;1.4456,.4085,.1489;2.3019,1.4892,-.0391;1.9674,-.8617,.3847;3.6956,1.3438,-.0074;1.8754,2.474,-.2149;3.3456,-1.0379,.4273;1.3054,-1.709,.5343;4.1922,.0531,.229;3.7627,-2.0251,.6086;4.6509,2.6062,-.2849;5.9645,2.3846,.3576;5.8891,1.568,.2605;5.0674,2.8293,-1.8228;5.8255,3.6104,-1.9525;5.426,1.92,-2.3185;4.1747,3.1539,-2.3735;4.3316,3.9262,.5789;5.0884,4.7101,.4622;3.3854,4.3512,.2169;4.2007,3.7289,1.6483;5.6244,-.0934,.2629;6.2126,-.6839,1.4694;6.2346,-.8137,-.8609;7.6946,-.8351,1.0989;5.7646,-1.6638,1.694;6.0372,-.0291,2.3274;7.7087,-.9247,-.4505;6.075,-.2637,-1.7912;5.7795,-1.8105,-.9733;8.2618,.0359,1.4362;8.1337,-1.7156,1.5726;8.2851,-.0997,-.876;8.1517,-1.8554,-.8111; Gaussian 16 GINC-IRENE3521 ZOUBRITL Pyrr_Me-TS1 restart DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:14,18,2,4,25,28,3,7,23,24,5,9,11,22;13/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HB4HH0CHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;;s11;s14;s14;s14;s11;s18;s18;s18;s9;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.3701,.556,.116;1.4456,.4085,.1489;2.3019,1.4892,-.0391;1.9674,-.8617,.3847;3.6956,1.3438,-.0074;1.8754,2.474,-.2149;3.3456,-1.0379,.4273;1.3054,-1.709,.5343;4.1922,.0531,.229;3.7627,-2.0251,.6086;4.6509,2.6062,-.2849;5.9645,2.3846,.3576;5.8891,1.568,.2605;5.0674,2.8293,-1.8228;5.8255,3.6104,-1.9525;5.426,1.92,-2.3185;4.1747,3.1539,-2.3735;4.3316,3.9262,.5789;5.0884,4.7101,.4622;3.3854,4.3512,.2169;4.2007,3.7289,1.6483;5.6244,-.0934,.2629;6.2126,-.6839,1.4694;6.2346,-.8137,-.8609;7.6946,-.8351,1.0989;5.7646,-1.6638,1.694;6.0372,-.0291,2.3274;7.7087,-.9247,-.4505;6.075,-.2637,-1.7912;5.7795,-1.8105,-.9733;8.2619,.0359,1.4362;8.1337,-1.7156,1.5726;8.2851,-.0997,-.876;8.1517,-1.8554,-.8111; Pyrr_Me-TS1 restart DZ 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0861 1.3916 1.3933 1.4016 1.0875 1.3901 1.0856 1.403 1.6073 1.3951 1.0869 1.4401 1.479 1.6088 1.6095 0.8258 1.6823 1.0961 1.096 1.098 1.0958 1.0986 1.0953 1.4664 1.4677 1.5351 1.1007 1.0935 1.5342 1.0925 1.1015 1.552 1.0928 1.092 1.0927 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9913 119.9829 120.0253 121.8897 118.9331 119.1772 119.4752 120.4328 120.0919 116.819 120.3737 122.7718 119.8769 120.0473 120.0746 121.912 116.7156 121.3719 109.5806 115.3327 115.693 101.8956 93.7811 116.7869 90.9163 113.0161 113.7037 108.0567 108.1454 106.9934 106.5215 113.1099 108.1338 113.5786 106.4431 108.3789 106.7678 117.3419 116.4501 105.3967 103.2051 111.2906 109.8806 110.7665 113.7797 107.9206 103.3053 110.1307 110.5171 113.8683 111.0294 107.9577 104.7928 110.3726 111.2815 110.4534 112.5096 107.4633 104.7264 110.3665 111.2893 110.4891 112.4947 107.5055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 34 -179.8704 0.1755 0.3845 -179.5697 -179.8696 0.1287 -0.1244 179.8739 -0.2413 177.6522 179.7127 -2.3937 -0.2617 -179.8793 179.7401 0.1224 -0.1552 -179.9216 -177.9939 2.2398 155.3942 -90.3729 50.9873 -26.8416 87.3913 -131.2485 0.4082 -179.8363 -179.9742 -0.2187 124.0809 -109.6857 -55.6868 70.5466 29.982 -92.6359 148.9729 -172.0281 -48.245 69.7764 -53.4309 70.3522 -171.6265 47.0461 170.8292 -71.1495 171.9009 -70.4793 47.8255 58.0404 175.6603 -66.035 -47.3132 70.3066 -171.3886 173.7061 54.8701 -64.6076 42.2156 -76.6205 163.9019 -174.1296 63.8962 -55.2991 -42.1321 -164.1063 76.6983 -25.0463 93.8748 -146.9033 94.1529 -146.9259 -27.704 -144.0649 -25.1437 94.0782 24.7175 -94.205 146.5195 144.1482 25.2258 -94.0498 -93.7573 147.3202 28.0447 0.191 119.0306 -120.8176 -118.6758 0.1639 120.3156 121.241 -119.9194 0.2324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00149 0.00011 0.00163 0.00203 0.00256 0.00507 0.00703 0.01278 0.01601 0.01681 0.01733 0.01794 0.01995 0.02038 0.02280 0.02449 0.02598 0.02738 0.02919 0.03156 0.03317 0.03417 0.03910 0.04017 0.04113 0.04188 0.04352 0.04463 0.04603 0.04643 0.05288 0.05300 0.05660 0.05898 0.06308 0.06401 0.06713 0.07687 0.07729 0.08803 0.09540 0.09879 0.10201 0.10773 0.10915 0.11065 0.11200 0.11553 0.11826 0.11906 0.12386 0.12737 0.12996 0.13380 0.15181 0.16575 0.18853 0.19065 0.19508 0.20937 0.21673 0.22708 0.22992 0.23564 0.24474 0.24750 0.25037 0.26029 0.30427 0.30661 0.31121 0.32643 0.33009 0.33373 0.33582 0.33740 0.33939 0.34096 0.34256 0.34439 0.34519 0.34536 0.34781 0.34967 0.35046 0.35304 0.35817 0.36165 0.36412 0.36668 0.36973 0.42254 0.45341 0.48088 0.48946 0.52452 R17 R13 D24 D25 D35 1 0.68448 0.32976 -0.20138 -0.20065 0.19812 D21 D22 D37 R16 A25 Angle between quadratic step and forces= 86.23 degrees. 1 2 0.00022611 0.00000005 0.00000004 0.00000001 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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.05234 2.62967 2.63304 2.64867 2.05508 2.62686 2.05151 2.65125 3.03731 2.63644 2.05389 2.72135 2.79494 3.04019 3.04153 1.56054 3.17905 2.07138 2.07106 2.07488 2.07071 2.07607 2.06978 2.77108 2.77363 2.90083 2.07995 2.06648 2.89914 2.06451 2.08151 2.93294 2.06505 2.06363 2.06485 2.06366 2.09424 2.09410 2.09484 2.12738 2.07577 2.08003 2.08524 2.10195 2.09600 2.03888 2.10092 2.14277 2.09225 2.09522 2.09570 2.12777 2.03707 2.11834 1.91254 2.01294 2.01922 1.77841 1.63679 2.03832 1.58679 1.97250 1.98450 1.88595 1.88749 1.86739 1.85915 1.97414 1.88729 1.98232 1.85778 1.89157 1.86345 2.04800 2.03244 1.83952 1.80127 1.94239 1.91778 1.93324 1.98583 1.88357 1.80302 1.92214 1.92889 1.98738 1.93783 1.88422 1.82898 1.92637 1.94223 1.92778 1.96366 1.87559 1.82782 1.92626 1.94236 1.92840 1.96340 1.87632 -3.13933 0.00306 0.00671 -3.13408 -3.13932 0.00225 -0.00217 3.13939 -0.00421 3.10062 3.13658 -0.04178 -0.00457 -3.13949 3.13706 0.00214 -0.00271 -3.14022 -3.10658 0.03909 2.71214 -1.57731 0.88990 -0.46847 1.52527 -2.29072 0.00712 -3.13874 -3.14114 -0.00382 2.16562 -1.91438 -0.97192 1.23127 0.52328 -1.61680 2.60007 -3.00246 -0.84203 1.21783 -0.93255 1.22788 -2.99545 0.82111 2.98153 -1.24179 3.00024 -1.23010 0.83471 1.01300 3.06585 -1.15253 -0.82577 1.22708 -2.99130 3.03174 0.95766 -1.12761 0.73680 -1.33728 2.86063 -3.03913 1.11520 -0.96515 -0.73534 -2.86420 1.33864 -0.43714 1.63843 -2.56395 1.64328 -2.56434 -0.48353 -2.51441 -0.43884 1.64197 0.43140 -1.64419 2.55725 2.51586 0.44027 -1.64148 -1.63637 2.57122 0.48947 0.00333 2.07748 -2.10867 -2.07128 0.00286 2.09990 2.11605 -2.09299 0.00406 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00003 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00007 -0.00001 -0.00008 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00004 -0.00024 -0.00020 -0.00014 -0.00024 -0.00020 -0.00014 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00005 -0.00000 -0.00002 0.00030 0.00026 0.00028 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00002 -0.00002 -0.00008 -0.00010 -0.00010 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00013 0.00014 0.00012 0.00015 0.00016 0.00014 0.00020 0.00018 0.00020 0.00018 0.00016 0.00018 -0.00041 -0.00046 -0.00045 -0.00041 -0.00046 -0.00045 -0.00040 -0.00045 -0.00043 -0.00042 -0.00048 -0.00047 -0.00040 -0.00045 -0.00045 -0.00043 -0.00049 -0.00048 0.00051 0.00058 0.00057 0.00058 0.00065 0.00063 0.00056 0.00063 0.00062 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00014 -0.00001 -0.00000 -0.00003 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00003 -0.00007 -0.00001 -0.00008 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00004 -0.00024 -0.00020 -0.00014 -0.00024 -0.00020 -0.00014 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00005 -0.00000 -0.00002 0.00030 0.00026 0.00028 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00002 -0.00002 -0.00008 -0.00010 -0.00010 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00013 0.00014 0.00012 0.00015 0.00016 0.00014 0.00020 0.00018 0.00020 0.00018 0.00016 0.00018 -0.00041 -0.00046 -0.00045 -0.00041 -0.00046 -0.00045 -0.00040 -0.00045 -0.00043 -0.00042 -0.00048 -0.00047 -0.00040 -0.00045 -0.00045 -0.00043 -0.00049 -0.00048 0.00051 0.00058 0.00057 0.00058 0.00065 0.00063 0.00056 0.00063 0.00062 2.05234 2.62967 2.63304 2.64867 2.05508 2.62686 2.05151 2.65125 3.03730 2.63644 2.05389 2.72135 2.79508 3.04018 3.04153 1.56051 3.17930 2.07138 2.07105 2.07489 2.07071 2.07607 2.06978 2.77107 2.77364 2.90079 2.07996 2.06648 2.89918 2.06451 2.08151 2.93293 2.06505 2.06363 2.06484 2.06366 2.09424 2.09410 2.09484 2.12738 2.07577 2.08004 2.08524 2.10195 2.09600 2.03888 2.10091 2.14278 2.09225 2.09522 2.09569 2.12776 2.03709 2.11833 1.91250 2.01297 2.01924 1.77845 1.63672 2.03831 1.58671 1.97250 1.98451 1.88594 1.88750 1.86739 1.85915 1.97414 1.88728 1.98233 1.85778 1.89157 1.86345 2.04799 2.03243 1.83952 1.80123 1.94240 1.91779 1.93324 1.98583 1.88358 1.80307 1.92214 1.92888 1.98737 1.93781 1.88420 1.82896 1.92632 1.94227 1.92776 1.96368 1.87560 1.82784 1.92630 1.94232 1.92842 1.96337 1.87632 -3.13933 0.00306 0.00672 -3.13408 -3.13931 0.00225 -0.00217 3.13939 -0.00422 3.10061 3.13657 -0.04179 -0.00457 -3.13949 3.13705 0.00213 -0.00270 -3.14019 -3.10657 0.03913 2.71191 -1.57750 0.88976 -0.46871 1.52507 -2.29086 0.00713 -3.13876 -3.14114 -0.00384 2.16559 -1.91443 -0.97192 1.23125 0.52359 -1.61654 2.60035 -3.00241 -0.84198 1.21788 -0.93251 1.22792 -2.99540 0.82108 2.98152 -1.24181 3.00015 -1.23019 0.83462 1.01299 3.06583 -1.15255 -0.82578 1.22706 -2.99132 3.03188 0.95781 -1.12750 0.73695 -1.33712 2.86077 -3.03894 1.11538 -0.96495 -0.73517 -2.86404 1.33882 -0.43755 1.63797 -2.56439 1.64287 -2.56480 -0.48397 -2.51480 -0.43929 1.64154 0.43098 -1.64467 2.55677 2.51546 0.43982 -1.64193 -1.63681 2.57074 0.48899 0.00384 2.07806 -2.10810 -2.07070 0.00351 2.10054 2.11661 -2.09236 0.00467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001210 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.430216e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0861 1.3916 1.3933 1.4016 1.0875 1.3901 1.0856 1.403 1.6073 1.3951 1.0869 1.4401 1.479 1.6088 1.6095 0.8258 1.6823 1.0961 1.096 1.098 1.0958 1.0986 1.0953 1.4664 1.4677 1.5351 1.1007 1.0935 1.5342 1.0925 1.1015 1.552 1.0928 1.092 1.0927 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9913 119.9829 120.0253 121.8897 118.9331 119.1772 119.4752 120.4328 120.0919 116.819 120.3737 122.7718 119.8769 120.0473 120.0746 121.912 116.7156 121.3719 109.5806 115.3327 115.693 101.8956 93.7811 116.7869 90.9163 113.0161 113.7037 108.0567 108.1454 106.9934 106.5215 113.1099 108.1338 113.5786 106.4431 108.3789 106.7678 117.3419 116.4501 105.3967 103.2051 111.2906 109.8806 110.7665 113.7797 107.9206 103.3053 110.1307 110.5171 113.8683 111.0294 107.9577 104.7928 110.3726 111.2815 110.4534 112.5096 107.4633 104.7264 110.3665 111.2893 110.4891 112.4947 107.5055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.8704 0.1755 0.3845 -179.5697 -179.8696 0.1287 -0.1244 179.8739 -0.2413 177.6522 179.7127 -2.3937 -0.2617 -179.8793 179.7401 0.1224 -0.1552 -179.9216 -177.9939 2.2398 155.3942 -90.3729 50.9873 -26.8416 87.3913 -131.2485 0.4082 -179.8363 -179.9742 -0.2187 124.0809 -109.6857 -55.6868 70.5466 29.982 -92.6359 148.9729 -172.0281 -48.245 69.7764 -53.4309 70.3522 -171.6265 47.0461 170.8292 -71.1495 171.9009 -70.4793 47.8255 58.0404 175.6603 -66.035 -47.3132 70.3066 -171.3886 173.7061 54.8701 -64.6076 42.2156 -76.6205 163.9019 -174.1296 63.8962 -55.2991 -42.1321 -164.1063 76.6983 -25.0463 93.8748 -146.9033 94.1529 -146.9259 -27.704 -144.0649 -25.1437 94.0782 24.7175 -94.205 146.5195 144.1482 25.2258 -94.0498 -93.7573 147.3202 28.0447 0.191 119.0306 -120.8176 -118.6758 0.1639 120.3156 121.241 -119.9194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.086052 0.000000 2.151014 1.391562 0.000000 2.152531 1.393347 2.412110 0.000000 3.419787 2.441668 1.401616 2.829281 0.000000 2.460591 2.140877 1.087500 3.390442 2.152527 0.000000 3.389839 2.404116 2.773649 1.390074 2.446254 3.861022 0.000000 2.485991 2.156932 3.398607 1.085613 3.914893 4.287694 2.150381 0.000000 3.856678 2.770649 2.388995 2.410573 1.402981 3.380090 1.395142 3.395853 0.000000 4.291163 3.391561 3.860497 2.150952 3.425401 4.947890 1.086873 2.478604 2.155801 0.000000 4.763375 3.910522 2.612669 4.435801 1.607273 2.779496 3.935858 5.521329 2.644408 4.799615 0.000000 5.890610 4.936456 3.791248 5.149342 2.522733 4.129887 4.310073 6.204480 2.931398 4.935144 1.479021 0.000000 5.612857 4.593614 3.600521 4.615016 2.221107 4.141994 3.645236 5.641242 2.274893 4.189583 1.705437 0.825802 0.000000 5.567065 4.781806 3.553256 5.301609 2.717412 3.591727 4.794091 6.348664 3.561357 5.583837 1.608797 2.399307 2.570214 0.000000 6.585554 5.818184 4.536090 6.351927 3.668399 4.462459 5.781007 7.410228 4.481153 6.524775 2.273478 2.618901 3.012088 1.096127 0.000000 5.774899 4.920997 3.891143 5.196834 2.944047 4.163950 4.540581 6.187697 3.390783 5.186351 2.281876 2.769006 2.643745 1.095955 1.775066 0.000000 5.236652 4.620400 3.424655 5.348403 3.017377 3.226275 5.109170 6.351134 4.048255 5.990386 2.211070 3.354725 3.520221 1.097982 1.763675 1.758147 0.000000 5.221715 4.570335 3.231203 5.343355 2.723410 2.961684 5.063375 6.396550 3.891344 5.978483 1.609510 2.256544 2.844027 2.740926 2.956254 3.690168 3.055778 0.000000 6.295905 5.645446 4.288322 6.386794 3.673128 3.972551 6.006468 7.451223 4.748096 6.865909 2.275018 2.487261 3.248782 2.959535 2.753829 3.953568 3.361211 1.095775 0.000000 4.848246 4.394493 3.070872 5.404884 3.031589 2.447426 5.393317 6.415054 4.373094 6.399365 2.213171 3.246391 3.743861 3.050499 3.348007 4.062339 2.960862 1.098607 1.757606 0.000000 5.204755 4.567718 3.386652 5.259148 2.947067 3.233134 4.994491 6.260629 3.940285 5.863560 2.280455 2.565916 3.073488 3.689006 3.952154 4.528655 4.062786 1.095280 1.776849 1.760925 0.000000 5.296302 4.210375 3.692504 3.738824 2.420491 4.568841 2.472267 4.619252 1.440079 2.704982 2.921575 2.502939 1.682280 3.633510 4.320433 3.279741 4.426845 4.234164 4.837340 4.976838 4.307666 0.000000 6.124083 5.065762 4.721418 4.385253 3.553586 5.623206 3.071035 5.099626 2.482731 2.922675 4.042460 3.273049 2.576229 4.948974 5.504513 4.663367 5.800812 5.058096 5.601152 5.908783 4.853123 1.466391 0.000000 6.101088 5.044663 4.630886 4.445576 3.439503 5.498109 3.171169 5.200507 2.472049 3.120475 3.812613 3.433188 2.655050 3.944538 4.575112 3.201853 4.719455 5.306749 5.794544 5.996314 5.573911 1.467743 2.333974 0.000000 7.519999 6.442047 5.981571 5.771688 4.686580 6.821986 4.405283 6.473391 3.716585 4.137252 4.798141 3.729493 3.120545 5.372761 5.706762 4.941284 6.352929 5.852400 6.160090 6.800357 5.774037 2.352680 1.535051 2.443983 0.000000 6.043012 5.033449 4.993516 4.095887 4.027551 5.990891 2.801369 4.607708 2.750707 2.305669 4.836276 4.267899 3.537619 5.748191 6.412280 5.390566 6.502487 5.877517 6.526911 6.634913 5.615107 2.129283 1.100663 2.733283 2.183106 0.000000 6.111372 5.101021 4.675271 4.585952 3.580404 5.481697 3.445716 5.331731 2.795373 3.480196 3.961189 3.116231 2.616245 5.131760 5.622098 5.075132 5.974850 4.648731 5.180587 5.538303 4.237503 2.106355 1.093535 3.289373 2.214931 1.774254 0.000000 7.507890 6.431432 5.935438 5.802076 4.631132 6.755263 4.451969 6.525865 3.712650 4.231261 4.673842 3.827051 3.166970 4.790828 5.135103 4.097884 5.729031 5.999629 6.280871 6.853523 6.194079 2.354645 2.445777 1.534160 1.552045 2.987368 3.363412 0.000000 6.070856 5.064329 4.514272 4.686642 3.380484 5.255112 3.601525 5.499630 2.779715 3.769412 3.540249 3.412182 2.756616 3.253137 3.885439 2.338336 3.953474 5.119785 5.548841 5.706423 5.593221 2.109865 3.290430 1.092491 3.361967 3.768706 4.125488 2.214400 0.000000 6.004062 4.996651 4.884100 4.156529 3.901975 5.845865 2.912503 4.722374 2.727343 2.572204 4.610313 4.404988 3.598343 4.770375 5.508773 3.981349 5.401950 6.116823 6.712367 6.716710 6.328545 2.121511 2.724603 1.101488 2.985512 2.671335 3.759602 2.186257 1.774497 0.000000 8.018328 6.946779 6.309505 6.444528 4.964421 7.032560 5.132328 7.228446 4.244998 5.017497 4.754783 3.457956 3.059371 5.350572 5.495102 5.068535 6.398481 5.596112 5.733003 6.624811 5.493275 2.889588 2.172204 3.179368 1.092775 3.031810 2.397394 2.188228 3.910075 3.921364 0.000000 8.219263 7.160347 6.846825 6.337536 5.617281 7.740458 4.969655 6.906818 4.524350 4.486793 5.853131 4.795142 4.188350 6.448839 6.791225 5.974165 7.413366 6.875625 7.196989 7.822451 6.716957 3.262513 2.183060 3.215908 1.092029 2.372829 2.794576 2.213391 4.202623 3.468877 1.761509 0.000000 8.003817 6.934514 6.246869 6.487163 4.888929 6.938632 5.193989 7.300316 4.242215 5.134523 4.569315 3.616442 3.132664 4.452934 4.579620 3.786068 5.451890 5.827080 5.928211 6.709067 6.141052 2.894228 3.183889 2.171261 2.188602 3.924818 3.914084 1.092669 2.397687 3.035454 2.316378 2.937703 0.000000 8.199283 7.142793 6.782526 6.376799 5.544187 7.647944 5.030019 6.978804 4.516913 4.616103 5.695483 4.911928 4.241127 5.699346 6.048829 4.894417 6.584085 7.067698 7.355979 7.892769 7.269360 3.262788 3.214521 2.182379 2.213218 3.465650 4.202044 1.092043 2.794072 2.378170 2.939357 2.387933 1.761911 0.000000 0.8696224 0.5550766 0.4039390 1 -548.746602026 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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=2018226430. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 7.63D+01 3.76D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 5.47D+00 3.14D-01. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 6.68D-02 4.21D-02. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 4.95D-04 2.60D-03. 102 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.30D-06 1.41D-04. 102 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 8.39D-09 7.49D-06. 77 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.40D-11 5.76D-07. 8 vectors produced by pass 7 Test12= 1.27D-14 1.00D-09 XBig12= 1.43D-13 2.85D-08. 3 vectors produced by pass 8 Test12= 1.27D-14 1.00D-09 XBig12= 5.29D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 700 with 105 vectors. Isotropic polarizability for W= 0.000000 163.58 Bohr**3. 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-0.00043 -0.00024 0.00042 0.00004 -0.00021 0.00118 -0.00345 -0.00124 -0.00008 -0.00023 -0.00005 -0.00012 0.00038 -0.00086 -0.00005 -0.00151 -0.00001 0.00197 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ 0.53334 0.33104 0.00739 0.00198 0.00263 1.99655 0.67824 0.74325 0.75250 0.56320 0.49051 0.24639 0.18222 0.42478 0.00307 0.00252 0.00637 0.01307 0.01006 1.99655 0.67685 0.75469 0.73693 0.56373 0.52149 0.20721 0.26662 0.43687 0.00273 0.00572 0.00302 0.01129 0.01304 1.99651 0.67692 0.74958 0.74332 0.57008 0.50377 0.21288 0.23752 0.42963 0.00287 0.00526 0.00390 0.01024 0.01280 1.99692 0.67822 0.76231 0.75892 0.52917 0.51815 0.14830 0.14866 0.36789 0.00278 0.00532 0.00481 0.01079 0.00833 0.53339 0.34226 0.00265 0.00668 0.00275 1.99654 0.67689 0.75862 0.73544 0.57394 0.47859 0.19143 0.23459 0.43374 0.00277 0.00638 0.00314 0.01019 0.01184 0.53306 0.32884 0.00397 0.00532 0.00279 1.99660 0.67657 0.66344 0.76986 0.60905 0.41485 0.09118 0.15117 0.41375 0.00402 0.00650 0.00665 0.01920 0.01922 0.53101 0.33864 0.00276 0.00660 0.00288 1.99678 0.52535 0.35031 0.56996 0.54989 0.35819 0.12495 0.14635 0.18220 0.01366 0.01150 0.01311 0.00965 0.01361 0.54326 0.42302 0.00229 0.00694 0.00142 0.44568 0.38152 0.00134 0.01804 0.00063 1.99668 0.64505 0.68671 0.68555 0.73451 0.61728 0.35103 0.33238 0.36838 0.00324 0.00466 0.00477 0.00309 0.00735 0.52332 0.36340 0.00434 0.00451 0.00302 0.52396 0.37053 0.00282 0.00539 0.00381 0.51939 0.35762 0.00518 0.00280 0.00419 1.99658 0.64188 0.68535 0.72009 0.70177 0.63356 0.35622 0.36639 0.35076 0.00879 0.00214 0.00220 0.00255 0.00756 0.52309 0.36124 0.00448 0.00483 0.00254 0.51935 0.35888 0.00552 0.00362 0.00311 0.52300 0.35970 0.00242 0.00297 0.00643 1.99736 0.75377 0.79243 0.95302 0.74842 0.88534 0.41452 0.61045 0.36479 0.00831 0.00944 0.00920 0.00885 0.00539 1.99673 0.65914 0.68989 0.70851 0.66439 0.52784 0.24039 0.31090 0.21274 0.01052 0.00986 0.01339 0.00964 0.00777 1.99677 0.66030 0.68847 0.69767 0.67511 0.52942 0.23749 0.29405 0.22906 0.01131 0.00941 0.01167 0.01033 0.00848 1.99682 0.64961 0.69151 0.72070 0.68003 0.58761 0.26838 0.35873 0.26880 0.00849 0.00599 0.00673 0.00602 0.00805 0.53095 0.34213 0.00282 0.00602 0.00196 0.53135 0.31808 0.00211 0.00381 0.00487 1.99682 0.64966 0.69304 0.72166 0.67816 0.58691 0.26885 0.35814 0.26730 0.00858 0.00628 0.00634 0.00611 0.00795 0.53126 0.31644 0.00210 0.00336 0.00549 0.53063 0.34360 0.00279 0.00609 0.00182 0.52998 0.32044 0.00341 0.00521 0.00259 0.52952 0.32465 0.00292 0.00533 0.00300 0.52992 0.31967 0.00345 0.00492 0.00285 0.52949 0.32481 0.00294 0.00567 0.00264 Mulliken charges: 1 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 H C C C C H C H C H B H H C H H H C H H H N C C C H H C H H H H H H 0.123624 -0.112720 -0.196731 -0.155271 0.059425 0.112261 -0.114088 0.126018 0.157944 0.118106 0.134497 0.023078 0.152786 -0.440686 0.101404 0.093499 0.110805 -0.475854 0.103811 0.109527 0.105467 -0.561284 -0.061709 -0.059534 -0.257479 0.116126 0.139789 -0.255813 0.141353 0.115070 0.138362 0.134583 0.139188 0.134447 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 14 18 22 23 24 25 28 C C C C C C B C C N C C C C 0.010905 -0.084469 -0.029254 0.059425 0.004018 0.157944 0.157575 -0.134978 -0.157050 -0.408498 0.194205 0.196888 0.015466 0.017822 0.00000 189.795 -3.443 186.926 -0.716 -13.241 114.026 175.431 -1.069 181.132 1.038 -11.036 116.123 -99.0190 -5.6970 -4.3196 -0.0005 0.0004 0.0006 8.8332 40.9210 68.5761 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -99.0166 40.8695 68.5676 72.1443 88.9862 120.1975 125.9153 186.8175 208.7171 225.1528 247.6609 275.9628 298.2367 348.3869 361.4450 467.0090 504.1886 515.3090 526.4217 571.1415 628.5258 654.0730 667.7388 693.0227 749.1814 769.4300 772.3797 797.2104 812.0400 845.7804 868.2402 877.4807 878.7249 904.1069 920.1980 971.4216 980.0078 991.9250 995.5515 1004.0313 1013.1022 1041.7676 1052.5759 1081.6944 1089.7988 1112.3954 1135.1186 1148.4545 1195.0099 1197.0112 1223.3967 1238.9770 1244.0701 1255.5565 1287.0566 1305.6106 1327.1099 1333.3518 1337.2620 1349.5045 1351.2030 1354.2000 1380.4291 1407.5104 1464.8006 1481.5413 1488.3562 1494.8350 1496.3609 1502.8722 1503.1836 1522.5223 1526.7318 1538.5409 1544.7757 1654.6691 1686.6044 3013.0201 3020.6599 3039.2678 3040.7692 3098.1189 3107.9060 3110.2980 3114.2749 3123.0537 3126.1440 3133.2409 3136.2702 3147.5114 3149.5721 3165.4855 3192.9335 3202.9802 3214.4820 3230.3797 2.0631 1.7284 2.6913 2.9259 2.8695 3.1631 2.5527 1.0793 1.1290 2.5526 2.5119 2.2985 2.3584 3.4783 2.8667 2.3612 3.0476 2.9818 1.9708 3.4262 1.4986 2.7730 2.4359 2.5677 1.5129 1.5458 1.6082 2.0691 1.3610 1.7538 1.3198 1.5866 2.9569 1.4018 2.6855 1.5113 1.5921 1.9473 1.8044 2.3062 1.2906 1.6411 1.8365 2.1634 1.8813 2.4719 1.6775 1.7969 1.2805 2.5901 2.5217 1.4188 1.2937 1.5664 1.2229 1.6273 1.9353 1.3419 3.6319 1.5464 1.4236 1.2755 1.4086 1.5024 1.0562 1.0547 1.0552 1.4583 1.2076 1.1017 1.2114 1.0939 1.0888 2.4452 1.1500 6.2166 6.0629 1.0703 1.0683 1.0381 1.0382 1.0620 1.0641 1.0970 1.0978 1.0915 1.0985 1.1017 1.0818 1.0818 1.0530 1.1063 1.0870 1.0881 1.0930 1.0986 0.0119 0.0017 0.0075 0.0090 0.0134 0.0269 0.0238 0.0222 0.0290 0.0762 0.0908 0.1031 0.1236 0.2487 0.2207 0.3034 0.4565 0.4665 0.3218 0.6585 0.3488 0.6990 0.6399 0.7266 0.5003 0.5392 0.5652 0.7748 0.5288 0.7392 0.5862 0.7198 1.3452 0.6751 1.3398 0.8402 0.9009 1.1289 1.0537 1.3698 0.7804 1.0494 1.1988 1.4914 1.3165 1.8022 1.2735 1.3963 1.0774 2.1866 2.2237 1.2832 1.1797 1.4548 1.1936 1.6344 2.0082 1.4056 3.8266 1.6592 1.5314 1.3781 1.5814 1.7536 1.3352 1.3640 1.3772 1.9199 1.5931 1.4661 1.6128 1.4940 1.4953 3.4102 1.6169 10.0282 10.1615 5.7249 5.7431 5.6498 5.6557 6.0057 6.0559 6.2526 6.2734 6.2724 6.3252 6.3724 6.2696 6.3143 6.1545 6.5315 6.5292 6.5771 6.6539 6.7546 294.3013 0.2947 1.0783 13.7928 0.8356 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GINC-IRENE3521 ZOUBRITL Pyrr_Me-TS1 restart ES64L-G16RevC.01 17-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 168.94609999999994 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Mem=60GB OldChk=Pyrr_Me-TS1_restart_DZ.chk Chk=Pyrr_Me-TS1_restart.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Pyrr_Me-TS1 restart Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Pyrr_Me-TS1_restart.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00490 0.00007 0.00163 0.00201 0.00209 0.00506 0.00698 0.01290 0.01613 0.01721 0.01787 0.01813 0.02000 0.02041 0.02281 0.02451 0.02600 0.02738 0.02919 0.03157 0.03355 0.03426 0.03921 0.04017 0.04115 0.04190 0.04352 0.04484 0.04603 0.04643 0.05287 0.05301 0.05660 0.05897 0.06308 0.06401 0.06716 0.07687 0.07729 0.08808 0.09540 0.09879 0.10201 0.10776 0.10915 0.11064 0.11200 0.11558 0.11826 0.11907 0.12386 0.12742 0.12999 0.13381 0.15181 0.16601 0.18852 0.19049 0.19502 0.20890 0.21673 0.22633 0.22836 0.23563 0.24473 0.24747 0.25037 0.26032 0.30428 0.30661 0.31121 0.32640 0.33009 0.33374 0.33582 0.33740 0.33939 0.34096 0.34256 0.34437 0.34519 0.34536 0.34780 0.34967 0.35046 0.35303 0.35817 0.36164 0.36413 0.36668 0.36970 0.42254 0.45347 0.48090 0.48946 0.52442 3.072390562e-11 0.00000000e+00 Linear search 1 2 0.00019243 0.00000004 0.00000003 0.00000001 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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.05005 2.62552 2.63026 2.64564 2.05271 2.62265 2.04907 2.64557 3.04003 2.63189 2.05124 2.72176 2.72607 3.04175 3.04121 1.60484 3.04129 2.07058 2.07012 2.07392 2.06985 2.07469 2.06913 2.77177 2.77545 2.89645 2.07616 2.06383 2.89563 2.06179 2.07771 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3.04134 2.07058 2.07012 2.07392 2.06985 2.07469 2.06913 2.77177 2.77544 2.89648 2.07616 2.06383 2.89560 2.06179 2.07772 2.93039 2.06264 2.06110 2.06243 2.06115 2.09412 2.09322 2.09584 2.12610 2.07620 2.08089 2.08523 2.10185 2.09610 2.03830 2.10967 2.13473 2.09042 2.09421 2.09854 2.13045 2.03153 2.12120 1.91585 2.00126 2.01199 1.78177 1.66537 2.03381 1.61746 1.97072 1.98301 1.89159 1.88569 1.86717 1.85900 1.97100 1.89390 1.98029 1.85894 1.88919 1.86369 2.04980 2.03147 1.83984 1.80275 1.93648 1.91746 1.93527 1.98607 1.88564 1.80523 1.92053 1.92353 1.98754 1.93966 1.88655 1.82997 1.92599 1.94188 1.92767 1.96355 1.87553 1.82934 1.92702 1.94087 1.92882 1.96269 1.87588 -3.13978 0.00316 0.00575 -3.13449 -3.14002 0.00206 -0.00237 3.13972 -0.00266 3.10651 3.13759 -0.03643 -0.00389 -3.13878 3.13721 0.00232 -0.00378 3.13792 -3.11245 0.02926 2.76156 -1.52847 0.90622 -0.41428 1.57887 -2.26962 0.00710 -3.13461 -3.14121 0.00027 2.17160 -1.90710 -0.96989 1.23460 0.46273 -1.66720 2.54551 -3.00946 -0.85411 1.20844 -0.93917 1.21618 -3.00445 0.84817 3.00351 -1.21711 3.01732 -1.20913 0.85919 1.01248 3.06921 -1.14565 -0.84468 1.21206 -3.00281 3.02659 0.95212 -1.13180 0.73122 -1.34325 2.85602 -3.03160 1.12208 -0.95680 -0.72582 -2.85533 1.34898 -0.43830 1.63752 -2.56539 1.63701 -2.57036 -0.49008 -2.51625 -0.44043 1.63984 0.42260 -1.65473 2.54771 2.50661 0.42928 -1.65146 -1.64102 2.56483 0.48409 0.00931 2.08544 -2.10145 -2.06538 0.01075 2.10705 2.12218 -2.08488 0.01142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001071 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.418898e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0848 1.3894 1.3919 1.4 1.0862 1.3878 1.0843 1.4 1.6087 1.3927 1.0855 1.4403 1.4426 1.6096 1.6093 0.8492 1.6094 1.0957 1.0955 1.0975 1.0953 1.0979 1.0949 1.4668 1.4687 1.5327 1.0987 1.0921 1.5323 1.0911 1.0995 1.5507 1.0915 1.0907 1.0914 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9841 119.9327 120.0828 121.8167 118.9572 119.226 119.4748 120.4274 120.0978 116.7862 120.8751 122.3114 119.7721 119.9896 120.2372 122.0659 116.3982 121.5359 109.7704 114.6635 115.2788 102.0864 95.4197 116.5293 92.6765 112.9143 113.618 108.3801 108.0423 106.9811 106.5126 112.9301 108.5123 113.4621 106.5095 108.2427 106.7817 117.445 116.394 105.4155 103.2879 110.9528 109.863 110.8834 113.7935 108.0399 103.4346 110.0376 110.2097 113.8774 111.1341 108.0909 104.8488 110.3487 111.2636 110.4467 112.5043 107.4607 104.8143 110.4126 111.2015 110.5139 112.4527 107.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.8961 0.181 0.3297 -179.5932 -179.9102 0.1182 -0.1359 179.8925 -0.1522 177.9906 179.7704 -2.0867 -0.2226 -179.8386 179.7491 0.1331 -0.2167 179.79 -178.3306 1.676 158.2299 -87.5726 51.9255 -23.7318 90.4657 -130.0362 0.407 -179.6 -179.978 0.015 124.4243 -109.2679 -55.5691 70.7387 26.5073 -95.5282 145.842 -172.4287 -48.936 69.2395 -53.8106 69.6821 -172.1423 48.5967 172.0894 -69.7351 172.8801 -69.2776 49.2284 58.0104 175.8527 -65.6413 -48.3957 69.4466 -172.0474 173.4192 54.5612 -64.8398 41.9043 -76.9537 163.6453 -173.6883 64.2992 -54.8101 -41.5768 -163.5893 77.3014 -25.1359 93.7973 -147.0114 93.7703 -147.2966 -28.1052 -144.1928 -25.2597 93.9316 24.1896 -94.8358 145.9472 143.5953 24.5699 -94.6472 -94.0477 146.9269 27.7098 0.5619 119.5191 -120.3729 -118.3051 0.652 120.76 121.6232 -119.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 34 34 34 1.00e+00 60 F 0.000000 1.086052 0.000000 2.151014 1.391562 0.000000 2.152531 1.393347 2.412110 0.000000 3.419787 2.441668 1.401616 2.829281 0.000000 2.460591 2.140877 1.087500 3.390442 2.152527 0.000000 3.389839 2.404116 2.773649 1.390074 2.446254 3.861022 0.000000 2.485991 2.156932 3.398607 1.085613 3.914893 4.287694 2.150381 0.000000 3.856678 2.770649 2.388995 2.410573 1.402981 3.380090 1.395142 3.395853 0.000000 4.291163 3.391561 3.860497 2.150952 3.425401 4.947890 1.086873 2.478604 2.155801 0.000000 4.763375 3.910522 2.612669 4.435801 1.607273 2.779496 3.935858 5.521329 2.644408 4.799615 0.000000 5.890610 4.936456 3.791248 5.149342 2.522733 4.129887 4.310073 6.204480 2.931398 4.935144 1.479021 0.000000 5.612857 4.593614 3.600521 4.615016 2.221107 4.141994 3.645236 5.641242 2.274893 4.189583 1.705437 0.825802 0.000000 5.567065 4.781806 3.553256 5.301609 2.717412 3.591727 4.794091 6.348664 3.561357 5.583837 1.608797 2.399307 2.570214 0.000000 6.585554 5.818184 4.536090 6.351927 3.668399 4.462459 5.781007 7.410228 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371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27261 0.49575 0.03140 -0.03840 0.01418 0.00445 0.00579 1.10441 0.88469 0.23185 0.23703 0.16933 0.75491 0.52136 0.53098 0.43262 0.45405 0.24434 0.16014 0.36123 0.19727 0.06833 -0.03987 0.02427 0.00444 0.00419 0.01104 0.02259 0.01664 1.10442 0.88470 0.23695 0.22973 0.16994 0.75448 0.53024 0.51962 0.43213 0.45944 0.18032 0.25343 0.37294 -0.12407 0.10795 0.14734 0.04089 0.00381 0.00977 0.00499 0.01925 0.02173 1.10439 0.88472 0.23504 0.23234 0.17197 0.75361 0.52723 0.52347 0.43818 0.44884 0.19545 0.22737 0.36757 0.25431 0.05096 0.07132 0.02132 0.00406 0.00908 0.00649 0.01699 0.02215 1.10450 0.88464 0.23750 0.23527 0.15683 0.75921 0.53816 0.53718 0.40541 0.44901 0.22230 0.19303 0.33282 -0.18833 -0.05684 -0.12775 -0.07167 0.00420 0.00927 0.00837 0.01789 0.01592 0.27342 0.49110 0.05126 -0.04737 0.00561 0.01284 0.00599 1.10438 0.88466 0.23900 0.22906 0.17349 0.75294 0.53220 0.51633 0.43967 0.44967 0.16681 0.22918 0.37283 -0.06373 0.00103 0.03452 0.02772 0.00395 0.01101 0.00525 0.01674 0.02032 0.27254 0.49439 0.02738 -0.04829 0.00807 0.01041 0.00612 1.10447 0.88472 0.19984 0.24331 0.18581 0.75219 0.47859 0.53857 0.46587 0.39881 0.03783 0.18843 0.37459 -0.08014 0.16303 -0.22858 -0.04229 0.00607 0.01029 0.01144 0.03304 0.03252 0.27241 0.49057 0.04862 -0.02629 0.00591 0.01280 0.00624 1.13243 0.85455 0.10607 0.17837 0.17866 0.62353 0.27434 0.40651 0.40934 0.29688 0.12838 0.09698 0.13788 0.26794 0.03282 0.05669 0.03527 0.03075 0.02379 0.02993 0.02121 0.02806 0.26259 0.55804 0.10815 -0.11452 0.00449 0.01342 0.00260 0.21230 0.41075 0.18630 0.05433 0.00308 0.03530 0.00122 1.10427 0.88490 0.20952 0.20965 0.22604 0.72854 0.49666 0.49392 0.53218 0.49226 0.34962 0.34991 0.36180 0.12273 0.02642 -0.00226 -0.05535 0.00509 0.00632 0.00759 0.00413 0.00969 0.27003 0.48698 0.07385 0.00976 0.00856 0.00879 0.00633 0.27070 0.48708 0.09436 -0.00646 0.00580 0.01024 0.00796 0.26774 0.48783 0.05927 -0.00927 0.01008 0.00585 0.00804 1.10426 0.88495 0.20958 0.22095 0.21495 0.72618 0.49559 0.52030 0.50726 0.50412 0.35771 0.36176 0.35159 0.10895 0.01350 -0.02007 -0.01400 0.01239 0.00261 0.00344 0.00389 0.01054 0.27010 0.48590 0.06998 -0.00612 0.00862 0.00952 0.00540 0.26783 0.48780 0.06992 -0.00009 0.01075 0.00723 0.00620 0.27017 0.48428 0.06901 -0.00705 0.00515 0.00615 0.01223 1.09541 0.89594 0.24654 0.30824 0.23138 0.84522 0.57452 0.67512 0.55019 0.75525 0.37040 0.59067 0.36295 -0.40705 -0.18672 -0.05808 -0.08151 0.00722 0.00808 0.00765 0.00746 0.00428 1.10444 0.88487 0.20962 0.21763 0.20026 0.74220 0.51066 0.51730 0.48529 0.48092 0.22260 0.32774 0.22480 0.02468 -0.03558 0.03585 -0.02884 0.01581 0.01537 0.01918 0.01420 0.01241 1.10445 0.88484 0.20898 0.21336 0.20442 0.74415 0.50979 0.51054 0.49263 0.46860 0.21927 0.30878 0.24687 0.10212 -0.03541 0.02771 -0.00972 0.01692 0.01473 0.01676 0.01519 0.01344 1.10432 0.88501 0.20933 0.22252 0.20488 0.73325 0.50752 0.52229 0.50634 0.49557 0.25507 0.36907 0.24525 0.18334 -0.04005 0.03767 -0.01466 0.01288 0.00976 0.01046 0.00876 0.01212 0.27492 0.47096 0.06196 0.01032 0.00547 0.01122 0.00378 0.27422 0.47769 0.02576 -0.01634 0.00422 0.00749 0.00927 1.10432 0.88503 0.20986 0.22287 0.20415 0.73356 0.50867 0.52244 0.50545 0.48983 0.25321 0.36988 0.24049 0.07109 -0.04887 0.03798 -0.02952 0.01301 0.01024 0.00986 0.00890 0.01192 0.27464 0.47483 0.04045 0.02526 0.00418 0.00671 0.01054 0.27463 0.47057 0.04899 -0.00407 0.00534 0.01122 0.00357 0.27416 0.48044 0.03699 0.00788 0.00673 0.01002 0.00522 0.27360 0.48158 0.03695 -0.00470 0.00594 0.01017 0.00609 0.27409 0.48062 0.03776 0.00213 0.00687 0.00941 0.00572 0.27359 0.48155 0.03544 -0.00990 0.00595 0.01087 0.00538 Mulliken charges: 1 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 H C C C C H C H C H B H H C H H H C H H H N C C C H H C H H H H H H 0.214226 -0.395833 -0.359995 -0.566875 0.333069 0.207153 -0.147027 0.229381 0.241588 0.189735 -0.350380 0.165226 0.096716 -0.563630 0.135689 0.130320 0.170463 -0.580465 0.156599 0.150367 0.160054 0.196836 -0.201434 -0.278415 -0.480698 0.161384 0.217692 -0.334335 0.163390 0.189745 0.178558 0.190368 0.183407 0.197120 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 48 49 50 51 52 53 54 55 56 57 O O O O O V V V V V -0.377869 -0.366375 -0.327909 -0.320195 -0.313112 0.037080 0.047163 0.048768 0.053413 0.054984 1.146362 1.377272 1.284210 1.490597 1.233004 0.148880 0.143178 0.146797 1.114012 0.249193 5.462583355604D+02 2.3708 -3.4340 0.8818 4.2650 -58.5403 -93.1550 -91.8489 -16.9174 5.7646 -0.2708 22.6411 -11.9736 -10.6675 -16.9174 5.7646 -0.2708 -989.1922 -206.9250 -9.8424 -437.0759 -139.1925 30.5030 -420.5164 -64.6359 -3.6180 4.3098 -11833.2076 -2019.7279 -563.7296 -1014.2210 136.2428 -774.5099 93.5037 -40.7187 133.1594 -2676.0162 -2385.0142 -435.3357 72.7387 -7.3787 -242.2951 0 -548.8615751 8.275E-9 8.237E-7 16.8331104,-8.9021081,-7.9310022,-12.5776751,4.2858135,-0.201367 C01 [X(C12H20B1N1)] 0.9327575 -1.3510204 0.3469188 -0.000000039 -0.000001279 -0.000000634 -0.000000080 -0.000000960 -0.000000503 -0.000000110 -0.000000697 -0.000000492 0.000000270 -0.000000866 -0.000000144 0.000001255 -0.000000291 0.000000248 -0.000000459 -0.000000860 -0.000000708 0.000000665 -0.000000456 0.000000132 0.000000583 -0.000001008 -0.000000148 0.000000544 0.000000711 -0.000000136 0.000000718 -0.000000333 0.000000247 0.000001771 -0.000000495 0.000000250 -0.000002493 0.000002610 -0.000000895 -0.000003886 -0.000000578 -0.000000212 -0.000000088 0.000000058 -0.000000428 -0.000000547 0.000000006 -0.000000290 -0.000000030 -0.000000276 -0.000000105 -0.000000375 -0.000000575 -0.000000645 -0.000000547 0.000000036 -0.000000522 -0.000001224 0.000000216 -0.000000616 -0.000001101 -0.000000314 -0.000000738 -0.000001097 0.000000010 -0.000000539 0.000001352 -0.000001624 0.000000376 0.000000067 0.000000332 0.000000424 0.000000423 -0.000000019 0.000000317 0.000000435 0.000000889 0.000000577 0.000000493 0.000000485 0.000000552 -0.000000186 0.000000685 0.000000243 0.000000614 0.000000530 0.000000768 0.000000476 0.000000019 0.000000207 0.000000857 0.000000137 0.000000571 0.000000091 0.000001079 0.000000607 0.000000368 0.000001013 0.000000766 0.000000296 0.000000981 0.000000686 0.000000981 0.000000835 0.000000784 168.94609999999994 AuxInfo=1/0/N:14,18,2,4,25,28,3,7,23,24,5,9,11,22;13/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HB4HH0CHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;;s11;s14;s14;s14;s11;s18;s18;s18;s9;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.3771,.5554,.0892;1.4512,.4092,.1307;2.3066,1.4876,-.0582;1.9706,-.8583,.378;3.6984,1.3422,-.0148;1.8815,2.4699,-.2433;3.3462,-1.0342,.4309;1.3081,-1.7035,.528;4.1909,.0552,.232;3.7603,-2.0195,.6205;4.6683,2.597,-.2842;5.9643,2.3457,.2974;5.8735,1.5037,.2343;5.0354,2.8421,-1.8322;5.7977,3.6165,-1.9724;5.3705,1.938,-2.3522;4.1315,3.1841,-2.3522;4.3577,3.9073,.597;5.1119,4.6922,.4751;3.4044,4.3357,.2606;4.2504,3.6981,1.6664;5.6237,-.0858,.2702;6.2134,-.6723,1.4784;6.2393,-.8044,-.853;7.6933,-.8246,1.1099;5.7627,-1.6492,1.701;6.0375,-.016,2.3334;7.7095,-.9219,-.4377;6.0853,-.2507,-1.7805;5.7791,-1.7964,-.9672;8.2591,.0473,1.4431;8.1318,-1.7015,1.5879;8.2926,-.1049,-.8662;8.146,-1.8567,-.7917; Gaussian 16 GINC-IRENE3521 ZOUBRITL Pyrr_Me-TS1 restart ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:14,18,2,4,25,28,3,7,23,24,5,9,11,22;13/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.4;/rA:34nHC3C3C3C3HC3HC3HB4HH0CHHHCHHHNCCCHHCHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s11;;s11;s14;s14;s14;s11;s18;s18;s18;s9;s22;s22;s23;s23;s23;s24s25;s24;s24;s25;s25;s28;s28;/rC:.3771,.5554,.0892;1.4512,.4092,.1307;2.3066,1.4876,-.0582;1.9706,-.8583,.378;3.6984,1.3422,-.0148;1.8815,2.4699,-.2433;3.3462,-1.0342,.4309;1.3081,-1.7035,.528;4.1909,.0552,.232;3.7603,-2.0195,.6205;4.6683,2.597,-.2842;5.9643,2.3457,.2974;5.8735,1.5037,.2343;5.0354,2.842,-1.8322;5.7977,3.6165,-1.9724;5.3705,1.938,-2.3522;4.1315,3.1841,-2.3522;4.3577,3.9073,.597;5.1119,4.6922,.4751;3.4044,4.3357,.2606;4.2504,3.6981,1.6664;5.6237,-.0858,.2702;6.2134,-.6723,1.4784;6.2393,-.8044,-.853;7.6933,-.8246,1.1099;5.7627,-1.6492,1.701;6.0375,-.016,2.3334;7.7095,-.9219,-.4377;6.0853,-.2507,-1.7805;5.7791,-1.7964,-.9672;8.2591,.0473,1.4431;8.1318,-1.7015,1.5879;8.2926,-.1049,-.8662;8.146,-1.8567,-.7917; Pyrr_Me-TS1 restart 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0848 1.3894 1.3919 1.4 1.0862 1.3878 1.0843 1.4 1.6087 1.3927 1.0855 1.4403 1.4426 1.6096 1.6093 0.8492 1.6094 1.0957 1.0955 1.0975 1.0953 1.0979 1.0949 1.4668 1.4687 1.5327 1.0987 1.0921 1.5323 1.0911 1.0995 1.5507 1.0915 1.0907 1.0914 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9841 119.9327 120.0828 121.8167 118.9572 119.226 119.4748 120.4274 120.0978 116.7862 120.8751 122.3114 119.7721 119.9896 120.2372 122.0659 116.3982 121.5359 109.7704 114.6635 115.2788 102.0864 95.4197 116.5293 92.6765 112.9143 113.618 108.3801 108.0423 106.9811 106.5126 112.9301 108.5123 113.4621 106.5095 108.2427 106.7817 117.445 116.394 105.4155 103.2879 110.9528 109.863 110.8834 113.7935 108.0399 103.4346 110.0376 110.2097 113.8774 111.1341 108.0909 104.8488 110.3487 111.2636 110.4467 112.5043 107.4607 104.8143 110.4126 111.2015 110.5139 112.4527 107.4798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 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-25.1359 93.7973 -147.0114 93.7703 -147.2966 -28.1052 -144.1928 -25.2597 93.9316 24.1896 -94.8358 145.9472 143.5953 24.5699 -94.6472 -94.0477 146.9269 27.7098 0.5619 119.5191 -120.3729 -118.3051 0.652 120.76 121.6232 -119.4197 0.6883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00589 0.00011 0.00164 0.00177 0.00207 0.00510 0.00665 0.01294 0.01659 0.01678 0.01784 0.01912 0.01987 0.02026 0.02242 0.02387 0.02544 0.02750 0.02960 0.03158 0.03341 0.03475 0.03878 0.03945 0.04039 0.04084 0.04268 0.04492 0.04532 0.04584 0.05199 0.05633 0.05691 0.05821 0.06195 0.06347 0.06914 0.07587 0.07629 0.08502 0.09449 0.09792 0.10097 0.10545 0.10711 0.10827 0.11040 0.11518 0.11663 0.11752 0.12253 0.12601 0.13111 0.13377 0.15663 0.18029 0.18826 0.19010 0.19431 0.20317 0.21513 0.21668 0.22349 0.23427 0.24077 0.24489 0.24893 0.25514 0.30272 0.30322 0.30885 0.32609 0.32969 0.32995 0.33120 0.33238 0.33298 0.33477 0.33712 0.33870 0.33938 0.34019 0.34353 0.34531 0.34619 0.34916 0.35465 0.35682 0.35978 0.36165 0.36464 0.41523 0.45189 0.47436 0.48334 0.51678 R17 R13 R16 A25 A23 1 0.80516 0.27650 -0.24773 -0.20619 -0.12622 D24 D25 D21 D22 D44 Angle between quadratic step and forces= 86.98 degrees. 1 2 0.00017535 0.00000003 0.00000003 0.00000001 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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.05005 2.62552 2.63026 2.64564 2.05271 2.62265 2.04907 2.64557 3.04003 2.63189 2.05124 2.72176 2.72607 3.04175 3.04121 1.60484 3.04129 2.07058 2.07012 2.07392 2.06985 2.07469 2.06913 2.77177 2.77545 2.89645 2.07616 2.06383 2.89563 2.06179 2.07771 2.93038 2.06264 2.06110 2.06243 2.06115 2.09412 2.09322 2.09584 2.12610 2.07620 2.08089 2.08523 2.10185 2.09610 2.03830 2.10967 2.13474 2.09042 2.09421 2.09854 2.13045 2.03153 2.12120 1.91585 2.00126 2.01199 1.78174 1.66539 2.03382 1.61751 1.97073 1.98301 1.89159 1.88569 1.86717 1.85900 1.97100 1.89390 1.98029 1.85894 1.88919 1.86369 2.04980 2.03146 1.83985 1.80271 1.93649 1.91747 1.93528 1.98607 1.88565 1.80527 1.92052 1.92352 1.98754 1.93966 1.88654 1.82996 1.92595 1.94192 1.92766 1.96357 1.87554 1.82936 1.92706 1.94083 1.92883 1.96267 1.87588 -3.13978 0.00316 0.00575 -3.13449 -3.14003 0.00206 -0.00237 3.13972 -0.00266 3.10652 3.13759 -0.03642 -0.00389 -3.13878 3.13721 0.00232 -0.00378 3.13793 -3.11246 0.02925 2.76163 -1.52843 0.90627 -0.41420 1.57892 -2.26956 0.00710 -3.13461 -3.14121 0.00026 2.17161 -1.90708 -0.96986 1.23462 0.46264 -1.66728 2.54542 -3.00945 -0.85410 1.20846 -0.93917 1.21618 -3.00445 0.84817 3.00353 -1.21711 3.01733 -1.20912 0.85920 1.01247 3.06921 -1.14566 -0.84466 1.21207 -3.00279 3.02674 0.95227 -1.13167 0.73137 -1.34310 2.85615 -3.03143 1.12223 -0.95662 -0.72565 -2.85517 1.34916 -0.43870 1.63707 -2.56583 1.63660 -2.57081 -0.49053 -2.51664 -0.44087 1.63942 0.42219 -1.65520 2.54726 2.50621 0.42883 -1.65190 -1.64144 2.56436 0.48363 0.00981 2.08600 -2.10090 -2.06481 0.01138 2.10766 2.12272 -2.08427 0.01201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 -0.00000 0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00000 -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 0.00002 -0.00002 -0.00001 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00007 -0.00004 -0.00005 -0.00008 -0.00005 -0.00005 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00007 0.00008 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00014 -0.00012 -0.00013 -0.00014 -0.00012 -0.00016 -0.00014 -0.00017 -0.00016 -0.00015 -0.00017 0.00036 0.00040 0.00040 0.00037 0.00041 0.00040 0.00035 0.00039 0.00038 0.00038 0.00042 0.00041 0.00037 0.00041 0.00040 0.00039 0.00043 0.00042 -0.00045 -0.00051 -0.00050 -0.00051 -0.00057 -0.00055 -0.00049 -0.00056 -0.00054 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00001 -0.00000 0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00000 -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 0.00002 -0.00002 -0.00001 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00007 -0.00004 -0.00005 -0.00008 -0.00005 -0.00005 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00007 0.00008 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00013 -0.00014 -0.00012 -0.00013 -0.00014 -0.00012 -0.00016 -0.00014 -0.00017 -0.00016 -0.00015 -0.00017 0.00036 0.00040 0.00040 0.00037 0.00041 0.00040 0.00035 0.00039 0.00038 0.00038 0.00042 0.00041 0.00037 0.00041 0.00040 0.00039 0.00043 0.00042 -0.00045 -0.00051 -0.00050 -0.00051 -0.00057 -0.00055 -0.00049 -0.00056 -0.00054 2.05005 2.62552 2.63026 2.64564 2.05271 2.62265 2.04907 2.64557 3.04004 2.63189 2.05124 2.72176 2.72600 3.04176 3.04121 1.60484 3.04136 2.07058 2.07012 2.07392 2.06985 2.07469 2.06913 2.77177 2.77544 2.89648 2.07616 2.06383 2.89560 2.06179 2.07772 2.93039 2.06264 2.06110 2.06243 2.06115 2.09412 2.09322 2.09584 2.12610 2.07619 2.08089 2.08523 2.10185 2.09610 2.03831 2.10967 2.13473 2.09042 2.09421 2.09854 2.13045 2.03153 2.12120 1.91586 2.00126 2.01199 1.78176 1.66537 2.03381 1.61745 1.97072 1.98301 1.89159 1.88569 1.86717 1.85900 1.97100 1.89390 1.98029 1.85894 1.88919 1.86369 2.04980 2.03147 1.83984 1.80275 1.93648 1.91746 1.93527 1.98607 1.88564 1.80524 1.92053 1.92353 1.98754 1.93966 1.88655 1.82997 1.92598 1.94188 1.92767 1.96355 1.87554 1.82934 1.92702 1.94087 1.92882 1.96269 1.87588 -3.13978 0.00316 0.00575 -3.13449 -3.14002 0.00206 -0.00237 3.13972 -0.00266 3.10651 3.13759 -0.03643 -0.00389 -3.13878 3.13721 0.00232 -0.00378 3.13792 -3.11245 0.02926 2.76156 -1.52847 0.90623 -0.41427 1.57888 -2.26961 0.00710 -3.13460 -3.14121 0.00027 2.17160 -1.90710 -0.96988 1.23460 0.46272 -1.66721 2.54550 -3.00946 -0.85411 1.20844 -0.93917 1.21618 -3.00445 0.84816 3.00351 -1.21712 3.01732 -1.20913 0.85919 1.01248 3.06921 -1.14565 -0.84467 1.21206 -3.00280 3.02661 0.95214 -1.13178 0.73124 -1.34323 2.85603 -3.03159 1.12209 -0.95678 -0.72581 -2.85532 1.34900 -0.43834 1.63747 -2.56544 1.63697 -2.57040 -0.49013 -2.51629 -0.44048 1.63980 0.42256 -1.65478 2.54767 2.50658 0.42924 -1.65150 -1.64106 2.56479 0.48405 0.00936 2.08549 -2.10140 -2.06532 0.01081 2.10711 2.12223 -2.08482 0.01147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000970 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.359258e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 13 14 14 14 18 18 18 22 22 23 23 23 24 24 24 25 25 25 28 28 2 3 4 5 6 7 8 9 11 9 10 22 12 14 18 13 22 15 16 17 19 20 21 23 24 25 26 27 28 29 30 28 31 32 33 34 1.0848 1.3894 1.3919 1.4 1.0862 1.3878 1.0843 1.4 1.6087 1.3927 1.0855 1.4403 1.4426 1.6096 1.6093 0.8492 1.6094 1.0957 1.0955 1.0975 1.0953 1.0979 1.0949 1.4668 1.4687 1.5327 1.0987 1.0921 1.5323 1.0911 1.0995 1.5507 1.0915 1.0907 1.0914 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 12 12 14 11 11 11 11 15 15 16 11 11 11 19 19 20 9 9 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 28 28 31 24 24 24 25 25 33 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 22 22 12 14 18 14 18 18 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 25 33 34 33 34 34 119.9841 119.9327 120.0828 121.8167 118.9572 119.226 119.4748 120.4274 120.0978 116.7862 120.8751 122.3114 119.7721 119.9896 120.2372 122.0659 116.3982 121.5359 109.7704 114.6635 115.2788 102.0864 95.4197 116.5293 92.6765 112.9143 113.618 108.3801 108.0423 106.9811 106.5126 112.9301 108.5123 113.4621 106.5095 108.2427 106.7817 117.445 116.394 105.4155 103.2879 110.9528 109.863 110.8834 113.7935 108.0399 103.4346 110.0376 110.2097 113.8774 111.1341 108.0909 104.8488 110.3487 111.2636 110.4467 112.5043 107.4607 104.8143 110.4126 111.2015 110.5139 112.4527 107.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 14 18 5 5 5 12 12 12 18 18 18 5 5 5 12 12 12 14 14 14 9 9 9 24 24 24 9 9 9 23 23 23 22 22 22 26 26 26 27 27 27 22 22 22 29 29 29 30 30 30 23 23 23 31 31 31 32 32 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 22 22 22 22 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 22 7 22 12 14 18 12 14 18 5 22 5 22 23 24 23 24 13 13 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 25 33 34 25 33 34 25 33 34 24 33 34 24 33 34 24 33 -179.8961 0.181 0.3297 -179.5932 -179.9102 0.1182 -0.1359 179.8925 -0.1522 177.9906 179.7704 -2.0867 -0.2226 -179.8386 179.7491 0.1331 -0.2167 179.79 -178.3306 1.676 158.2299 -87.5726 51.9255 -23.7318 90.4657 -130.0362 0.407 -179.6 -179.978 0.015 124.4243 -109.2679 -55.5691 70.7387 26.5073 -95.5282 145.842 -172.4287 -48.936 69.2395 -53.8106 69.6821 -172.1423 48.5967 172.0894 -69.7351 172.8801 -69.2776 49.2284 58.0104 175.8527 -65.6413 -48.3957 69.4466 -172.0474 173.4192 54.5612 -64.8398 41.9043 -76.9537 163.6453 -173.6883 64.2992 -54.8101 -41.5768 -163.5893 77.3014 -25.1359 93.7973 -147.0114 93.7703 -147.2966 -28.1052 -144.1928 -25.2597 93.9316 24.1896 -94.8358 145.9472 143.5953 24.5699 -94.6472 -94.0477 146.9269 27.7098 0.5619 119.5191 -120.3729 -118.3051 0.652 120.76 121.6232 -119.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.084839 0.000000 2.147960 1.389366 0.000000 2.149667 1.391872 2.409627 0.000000 3.414782 2.437484 1.400011 2.825181 0.000000 2.457465 2.138140 1.086247 3.386857 2.150582 0.000000 3.385149 2.400913 2.771178 1.387847 2.443338 3.857295 0.000000 2.482344 2.154471 3.394660 1.084319 3.909500 4.282649 2.147367 0.000000 3.849095 2.764274 2.384647 2.405285 1.399974 3.374933 1.392734 3.389798 0.000000 4.284677 3.386761 3.856627 2.147173 3.421760 4.942762 1.085468 2.474174 2.154192 0.000000 4.766776 3.912597 2.619071 4.433443 1.608716 2.790004 3.930031 5.517707 2.637337 4.791177 0.000000 5.870708 4.913817 3.773782 5.120730 2.497786 4.120307 4.277390 6.174891 2.897581 4.900735 1.442572 0.000000 5.579468 4.556854 3.578873 4.564238 2.195271 4.134914 3.587020 5.587029 2.220238 4.126466 1.707820 0.849245 0.000000 5.533562 4.755847 3.525300 5.288700 2.709232 3.551047 4.795845 6.334430 3.569441 5.592526 1.609626 2.375774 2.600755 0.000000 6.557723 5.796724 4.514884 6.339957 3.662224 4.431821 5.780560 7.396685 4.486061 6.529864 2.272632 2.606684 3.056044 1.095705 0.000000 5.727691 4.884977 3.853921 5.180018 2.935005 4.111380 4.547227 6.169199 3.408044 5.204964 2.281186 2.745746 2.670494 1.095463 1.773167 0.000000 5.192914 4.587930 3.386864 5.335204 3.007261 3.165443 5.114332 6.336855 4.058580 6.004368 2.215712 3.329036 3.542361 1.097473 1.762786 1.757242 0.000000 5.228601 4.571862 3.239036 5.334547 2.718276 2.983927 5.046732 6.386404 3.873025 5.956916 1.609337 2.260428 2.864710 2.737686 2.959739 3.688051 3.045010 0.000000 6.299238 5.644772 4.292285 6.378510 3.668900 3.986266 5.992620 7.441557 4.733888 6.848001 2.272277 2.502827 3.287025 2.958478 2.760062 3.955537 3.351051 1.095319 0.000000 4.846128 4.387440 3.068998 5.389571 3.020522 2.460605 5.372945 6.398311 4.352305 6.375350 2.217496 3.242565 3.757273 3.044789 3.351311 4.054773 2.946479 1.097879 1.757418 0.000000 5.231297 4.583741 3.411599 5.255328 2.946473 3.281341 4.973831 6.255445 3.915634 5.833122 2.278598 2.576915 3.082314 3.686323 3.954958 4.527870 4.053096 1.094939 1.774678 1.760225 0.000000 5.288779 4.204079 3.686015 3.735510 2.413992 4.560659 2.472347 4.616067 1.440292 2.708224 2.901321 2.455380 1.609381 3.652177 4.332053 3.322164 4.449270 4.201737 4.809689 4.947223 4.260663 0.000000 6.123652 5.065939 4.721137 4.387115 3.551502 5.621657 3.073893 5.101763 2.484584 2.927179 4.022776 3.250450 2.529506 4.969744 5.520428 4.711420 5.820629 5.019341 5.567593 5.869726 4.794737 1.466756 0.000000 6.091175 5.036484 4.620719 4.443003 3.430271 5.484825 3.173516 5.199233 2.472300 3.129425 3.789635 3.364907 2.577528 3.962931 4.581779 3.243919 4.753786 5.276712 5.766111 5.974752 5.529573 1.468705 2.335322 0.000000 7.514879 6.437757 5.977247 5.769462 4.681846 6.816337 4.404812 6.471615 3.716428 4.139557 4.775144 3.701467 3.082150 5.400450 5.728684 5.001338 6.382988 5.812150 6.123907 6.763509 5.711289 2.352466 1.532735 2.442887 0.000000 6.038438 5.029055 4.987883 4.093418 4.019218 5.984260 2.798360 4.606727 2.744722 2.305231 4.813486 4.239169 3.479169 5.760570 6.420568 5.426837 6.515415 5.836818 6.491561 6.592107 5.557205 2.123896 1.098657 2.732069 2.181025 0.000000 6.115767 5.105495 4.679727 4.590518 3.581919 5.485549 3.449530 5.336108 2.798348 3.483331 3.943897 3.119003 2.596616 5.150182 5.638481 5.120288 5.985656 4.607513 5.145566 5.492415 4.175301 2.105392 1.092130 3.288725 2.211945 1.772837 0.000000 7.498321 6.423493 5.928011 5.796982 4.625403 6.745979 4.450349 6.520845 3.712702 4.233320 4.653553 3.776740 3.115507 4.823191 5.158296 4.161183 5.772962 5.968848 6.252952 6.831122 6.143090 2.356011 2.443793 1.532304 1.550693 2.982169 3.360841 0.000000 6.060455 5.055949 4.501813 4.686022 3.369304 5.237987 3.606440 5.500974 2.780736 3.781387 3.515154 3.327748 2.679994 3.266549 3.882690 2.372408 3.992769 5.091812 5.519788 5.691096 5.553488 2.108459 3.288518 1.091052 3.356977 3.765731 4.120828 2.211740 0.000000 5.985724 4.980021 4.865096 4.146625 3.884228 5.823814 2.907676 4.715282 2.718258 2.578033 4.582858 4.334841 3.513312 4.776681 5.505513 4.003868 5.425708 6.082753 6.680401 6.689517 6.281935 2.116990 2.726361 1.099479 2.987110 2.672331 3.759061 2.184417 1.773205 0.000000 8.013555 6.942642 6.305589 6.442058 4.960086 7.027574 5.131345 7.226258 4.244668 5.018720 4.730591 3.444054 3.045234 5.378678 5.519370 5.130550 6.425009 5.553093 5.693596 6.584571 5.426619 2.887627 2.168908 3.174461 1.091504 3.029353 2.394216 2.186000 3.899431 3.919058 0.000000 8.214286 7.155962 6.841953 6.335239 5.611383 7.734321 4.968456 6.905475 4.522705 4.488518 5.829027 4.768985 4.147930 6.475195 6.812114 6.032787 7.442813 6.832600 7.158011 7.781847 6.650335 3.261438 2.179773 3.216277 1.090687 2.372376 2.789747 2.211099 4.199848 3.474562 1.759374 0.000000 8.000263 6.932716 6.246677 6.487193 4.891399 6.936845 5.197392 7.299475 4.249224 5.139841 4.557907 3.574986 3.106588 4.497454 4.614895 3.862667 5.508220 5.807099 5.910004 6.699463 6.100512 2.900795 3.184686 2.169250 2.186766 3.921244 3.915437 1.091392 2.393648 3.031367 2.314486 2.932141 0.000000 8.182285 7.127738 6.769078 6.364005 5.533309 7.633073 5.020855 6.965719 4.510661 4.610333 5.673386 4.858641 4.184424 5.730310 6.071615 4.953561 6.630273 7.035893 7.327947 7.869918 7.216232 3.259690 3.207992 2.178637 2.210483 3.455008 4.195285 1.090713 2.793404 2.374118 2.938095 2.384753 1.759518 0.000000 0.8714512 0.5562427 0.4055709 1 -548.861575144 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.50D+01 3.56D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 7.61D+00 3.27D-01. 102 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.56D-01 6.25D-02. 102 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.34D-03 5.60D-03. 102 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.05D-05 3.87D-04. 102 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 7.76D-08 2.41D-05. 102 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 5.05D-10 1.80D-06. 31 vectors produced by pass 7 Test12= 2.05D-14 1.00D-09 XBig12= 2.67D-12 1.43D-07. 3 vectors produced by pass 8 Test12= 2.05D-14 1.00D-09 XBig12= 1.41D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 748 with 105 vectors. Isotropic polarizability for W= 0.000000 187.24 Bohr**3. 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-0.02952 0.01301 0.01024 0.00986 0.00890 0.01192 0.27464 0.47483 0.04045 0.02526 0.00418 0.00671 0.01054 0.27463 0.47057 0.04899 -0.00407 0.00534 0.01122 0.00357 0.27416 0.48044 0.03699 0.00788 0.00673 0.01002 0.00522 0.27360 0.48158 0.03695 -0.00470 0.00594 0.01017 0.00609 0.27409 0.48062 0.03776 0.00213 0.00687 0.00941 0.00572 0.27359 0.48155 0.03544 -0.00990 0.00595 0.01087 0.00538 Mulliken charges: 1 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 H C C C C H C H C H B H H C H H H C H H H N C C C H H C H H H H H H 0.214226 -0.395833 -0.359995 -0.566875 0.333069 0.207153 -0.147027 0.229381 0.241588 0.189735 -0.350381 0.165226 0.096716 -0.563629 0.135689 0.130320 0.170463 -0.580464 0.156599 0.150367 0.160054 0.196836 -0.201434 -0.278415 -0.480698 0.161384 0.217692 -0.334335 0.163390 0.189745 0.178558 0.190368 0.183407 0.197120 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 14 18 22 23 24 25 28 C C C C C C B C C N C C C C -0.181607 -0.152842 -0.337494 0.333069 0.042707 0.241588 -0.185154 -0.127157 -0.113444 0.293552 0.177642 0.074720 -0.111772 0.046192 0.00000 209.773 -4.561 206.857 -1.115 -12.105 145.102 190.452 -1.950 195.975 1.018 -9.444 144.399 -319.7439 -6.9643 -0.0007 -0.0007 -0.0005 3.4996 9.6601 40.3119 57.7487 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -319.7432 40.2187 57.7317 71.5810 87.9591 101.3921 120.2074 185.5414 207.7703 217.5670 238.6010 261.8739 287.3477 344.7188 350.8818 461.0998 503.2486 519.4155 523.8589 571.1480 641.3937 653.4927 665.7249 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