Gaussian 16 GINC-C151605 ANFRY Original File: 11_14 ES64L-G16RevC.02 7-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) FOpt # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafine scf=xqc 534.1341447999997 -1 1 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;30;9;10;11;12;13;17;18;19;20;21;26;27;28;29;2;3;4;8;22;23;31;32;1;33/rA:33nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8521,2.162,2.2366;-5.3721,2.3106,.9143;-3.4309,1.9811,2.3609;-5.4302,3.0741,3.2361;-5.5643,.5406,2.8911;-5.496,.6077,4.4181;-3.9236,1.7251,5.9139;-4.3104,1.2208,4.695;-4.8417,-.503,2.4355;-6.8307,.3503,2.4785;-6.5708,1.2343,4.9132;-4.4239,.99,6.9395;-5.5307,-.6223,4.9995;-4.3413,3.2161,6.1504;-6.1928,4.6785,5.9333;-7.6886,4.505,5.581;-4.0208,3.5314,7.4289;-3.5477,4.0065,5.4002;-6.1535,5.1386,7.2216;-7.8838,4.1863,4.3088;-8.2788,3.5761,6.331;-5.6479,3.3849,5.8936;-2.5363,1.7011,5.9796;-1.8652,1.0627,4.9783;-1.2928,1.6819,3.9467;-1.8724,-.2778,5.0586;-.5668,1.0643,3.0392;-1.2017,2.9843,3.836;-8.3506,5.6491,5.7993;-5.5562,5.8093,4.9981;-5.4036,6.8876,5.4926;-5.3294,5.4894,3.7764;-5.3817,4.4809,3.4841; g16 Output=./11_14.log nosave mem=6000mb nproc=8 # opt freq b3lyp/6-311+g(d,p) nosymm pop=(mk,dipole) int=grid=ultrafin 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,15=24,20=1,28=1/1,2 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,15=24,19=2,20=1,28=1/1,2 99/9=1/99 Original File: 11_14 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 15 16 16 16 23 24 24 25 25 30 30 32 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 30 20 21 29 24 25 26 27 28 31 32 33 1.4286 1.438 1.4715 1.888 1.53 1.3487 1.3455 1.3632 1.339 1.3609 1.3747 1.3574 1.5664 1.3891 1.3553 1.3481 1.3423 1.5465 1.3685 1.4043 1.5996 1.326 1.3318 1.3398 1.364 1.3325 1.3429 1.316 1.3102 1.1961 1.2831 1.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 16 19 19 22 15 15 15 20 20 21 14 7 23 23 25 24 24 27 15 15 31 30 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 22 23 24 24 24 25 25 25 30 30 30 32 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 30 22 30 30 20 21 29 21 29 29 15 24 25 26 26 27 28 28 31 32 32 33 116.9257 114.9118 105.8359 114.0517 103.5795 98.5474 106.9517 110.2021 111.7276 110.3157 110.7468 106.9323 105.1388 110.715 112.6819 114.3688 109.9907 104.1567 111.5654 114.0843 108.4574 107.6503 108.8423 105.9985 126.1411 107.5087 108.4899 110.5068 104.4424 112.4223 113.1315 106.2564 105.3971 109.332 108.9808 107.5353 118.7012 112.8277 112.2473 110.1807 107.9061 106.7863 106.5523 119.2159 117.6944 124.2084 114.8768 120.8303 123.5552 123.8626 111.7104 116.5096 116.7973 126.5756 119.6738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 19 22 22 22 30 30 30 16 19 30 16 16 19 19 22 22 7 7 23 23 26 26 15 31 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 23 23 24 24 24 24 30 30 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 16 16 16 16 16 22 22 22 30 30 30 30 30 30 24 24 25 25 25 25 32 32 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 29 20 21 29 20 21 29 14 14 14 31 32 31 32 31 32 25 26 27 28 27 28 33 33 -158.4401 81.6315 -37.0999 78.004 -41.9244 -160.6558 -39.4022 -159.3305 81.9381 -38.7553 85.252 -158.5516 81.1 -154.8926 -38.6963 -160.7139 -36.7066 79.4898 167.0013 45.3448 -71.4305 33.3359 -88.9254 153.2052 173.8299 -73.7592 50.8046 49.4465 161.8575 -73.5788 -66.9003 45.5106 170.0743 -8.1892 113.3671 -131.0938 -174.4512 65.4294 -52.5827 173.7745 -64.0441 54.5291 -70.6492 51.5321 170.1054 57.9961 -179.8226 -61.2493 179.4674 -66.8435 56.631 101.6821 -74.6378 -13.2771 170.4029 -137.4631 46.2169 99.6786 -76.9941 174.9205 6.5037 -8.5951 -177.0119 -12.0018 172.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 33 1.00e+00 60 F Berny optimization. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00235 0.00319 0.00437 0.00598 0.00708 0.01310 0.01769 0.02060 0.02699 0.02971 0.03113 0.03260 0.04595 0.04926 0.06250 0.06512 0.07033 0.07651 0.08075 0.08269 0.08548 0.08610 0.08868 0.09377 0.09616 0.10411 0.10840 0.11172 0.11993 0.13873 0.14477 0.16347 0.17450 0.18119 0.18970 0.19788 0.19980 0.20744 0.21341 0.21510 0.22261 0.22869 0.23222 0.24110 0.24196 0.24783 0.24942 0.25005 0.25008 0.25047 0.25114 0.25198 0.25253 0.25553 0.26603 0.27109 0.27154 0.28013 0.28190 0.29432 0.30254 0.31169 0.38782 0.43517 0.44148 0.46761 0.50091 0.51341 0.51463 0.52790 0.53276 0.54081 0.54737 0.55126 0.55686 0.56010 0.56683 0.57377 0.57891 0.58718 0.59357 0.59712 0.61239 0.62984 0.64578 0.67165 0.80107 0.93194 1.03644 1.05554 1.09951 3.88945 -3.99245645e-08 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 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 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 2.76513 2.76919 2.83814 3.60651 2.94401 2.56399 2.55836 2.61649 2.53358 2.57648 2.60578 2.56833 2.96131 2.65054 2.56342 2.54879 2.58047 2.94455 2.57727 2.66250 2.99026 2.51455 2.53830 2.54361 2.55033 2.50345 2.53553 2.50038 2.48117 2.27255 2.46481 1.93005 2.05126 1.99190 1.80226 1.99266 1.81864 1.75705 2.02130 1.89599 1.92094 1.88046 1.86013 1.88003 1.87958 1.93642 1.90382 1.96281 1.92068 1.86024 1.96135 1.94129 1.92125 1.88855 1.91092 1.83598 2.16561 1.88577 1.91744 1.87880 1.86632 1.95557 1.95888 1.84520 1.82412 1.95647 1.91947 1.88674 2.02372 1.95938 1.92892 1.90389 1.89444 1.89333 1.88199 2.11789 2.07523 2.15368 2.02069 2.10548 2.14844 2.16913 1.96534 2.05240 2.05294 2.17658 2.12058 -2.71834 1.44683 -0.60765 1.41234 -0.70568 -2.76016 -0.65624 -2.77426 1.45445 -0.82656 1.32843 -2.91068 1.29975 -2.82845 -0.78436 -2.96966 -0.81467 1.22942 3.05652 0.91770 -1.15332 0.15491 -1.96554 2.28975 -3.10850 -1.07835 1.05948 1.01229 3.04244 -1.10291 -1.02888 1.00127 3.13910 -0.69722 1.46714 -2.79017 -3.05127 1.16097 -0.93921 -3.09341 -0.97559 1.09067 -1.06756 1.05025 3.11651 1.13797 -3.02740 -0.96114 -2.98990 -1.01637 1.13033 1.85237 -1.23764 -0.17448 3.01870 -2.33825 0.85493 1.87464 -1.35442 3.03801 -0.07639 -0.01203 -3.12643 -0.14830 3.04892 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 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-0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00004 0.00004 -0.00006 0.00001 0.00001 -0.00004 -0.00011 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00020 -0.00020 -0.00018 -0.00017 -0.00018 -0.00015 -0.00018 -0.00018 -0.00016 -0.00020 -0.00018 -0.00018 0.00012 0.00005 0.00011 0.00024 0.00026 0.00023 0.00016 0.00018 0.00015 0.00016 0.00018 0.00015 0.00025 0.00026 0.00026 0.00000 0.00001 0.00001 0.00011 0.00011 0.00009 0.00013 0.00013 0.00011 0.00010 0.00010 0.00008 0.00001 0.00004 0.00001 0.00024 0.00036 0.00021 0.00033 0.00022 0.00034 -0.00014 -0.00011 0.00005 -0.00002 0.00002 -0.00006 -0.00055 -0.00042 0.00000 0.00001 0.00002 -0.00008 0.00005 -0.00000 0.00001 -0.00007 -0.00003 0.00004 -0.00010 0.00009 0.00002 -0.00000 0.00009 -0.00004 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00003 0.00004 -0.00003 0.00003 -0.00002 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00004 0.00003 0.00012 -0.00003 0.00001 -0.00000 -0.00002 -0.00004 0.00008 -0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00008 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00008 -0.00004 -0.00006 -0.00008 -0.00005 -0.00005 -0.00008 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00005 0.00004 -0.00000 0.00004 0.00003 -0.00004 -0.00009 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1.92090 1.88046 1.86014 1.88002 1.87959 1.93643 1.90383 1.96284 1.92064 1.86024 1.96133 1.94139 1.92119 1.88857 1.91089 1.83597 2.16562 1.88572 1.91745 1.87881 1.86631 1.95553 1.95893 1.84519 1.82410 1.95648 1.91943 1.88677 2.02375 1.95941 1.92891 1.90389 1.89443 1.89333 1.88198 2.11791 2.07521 2.15376 2.02065 2.10543 2.14844 2.16912 1.96535 2.05242 2.05290 2.17659 2.12062 -2.71835 1.44678 -0.60766 1.41232 -0.70573 -2.76018 -0.65626 -2.77431 1.45444 -0.82677 1.32825 -2.91084 1.29958 -2.82857 -0.78448 -2.96984 -0.81481 1.22928 3.05628 0.91743 -1.15357 0.15522 -1.96531 2.28997 -3.10836 -1.07823 1.05968 1.01237 3.04251 -1.10277 -1.02877 1.00136 3.13927 -0.69706 1.46722 -2.79009 -3.05117 1.16114 -0.93906 -3.09326 -0.97544 1.09080 -1.06746 1.05035 3.11660 1.13810 -3.02727 -0.96103 -2.98996 -1.01647 1.13027 1.85265 -1.23722 -0.17420 3.01911 -2.33797 0.85534 1.87449 -1.35461 3.03794 -0.07629 -0.01206 -3.12629 -0.14895 3.04841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001103 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.984322e-08 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 15 16 16 16 23 24 24 25 25 30 30 32 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 30 20 21 29 24 25 26 27 28 31 32 33 1.4632 1.4654 1.5019 1.9085 1.5579 1.3568 1.3538 1.3846 1.3407 1.3634 1.3789 1.3591 1.5671 1.4026 1.3565 1.3488 1.3655 1.5582 1.3638 1.4089 1.5824 1.3306 1.3432 1.346 1.3496 1.3248 1.3417 1.3231 1.313 1.2026 1.3043 1.0213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 16 19 19 22 15 15 15 20 20 21 14 7 23 23 25 24 24 27 15 15 31 30 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 22 23 24 24 24 25 25 25 30 30 30 32 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 30 22 30 30 20 21 29 21 29 29 15 24 25 26 26 27 28 28 31 32 32 33 117.5286 114.1274 103.2617 114.1707 104.2001 100.6717 115.812 108.6321 110.0619 107.7426 106.5776 107.718 107.6922 110.9489 109.0807 112.4609 110.0471 106.5839 112.3769 111.2277 110.0796 108.206 109.4875 105.1941 124.0804 108.0465 109.861 107.6471 106.932 112.0457 112.2358 105.7222 104.5146 112.0975 109.9773 108.1023 115.9504 112.2642 110.5188 109.0848 108.5434 108.48 107.8302 121.3459 118.9021 123.3968 115.7768 120.6349 123.0963 124.2821 112.6057 117.5936 117.6247 124.7089 121.5002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 19 22 22 22 30 30 30 16 19 30 16 16 19 19 22 22 7 7 23 23 26 26 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 23 23 24 24 24 24 30 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 16 16 16 16 16 22 22 22 30 30 30 30 30 30 24 24 25 25 25 25 32 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 29 20 21 29 20 21 29 14 14 14 31 32 31 32 31 32 25 26 27 28 27 28 33 -155.7493 82.8972 -34.8156 80.9209 -40.4327 -158.1455 -37.6 -158.9535 83.3336 -47.3586 76.1132 -166.7694 74.4701 -162.0581 -44.9407 -170.1488 -46.677 70.4404 175.1259 52.5806 -66.0802 8.8754 -112.6171 131.1928 -178.104 -61.785 60.7038 58.0001 174.3191 -63.1922 -58.9507 57.3683 179.8571 -39.948 84.0609 -159.8652 -174.8248 66.5188 -53.813 -177.2393 -55.8974 62.4907 -61.1669 60.1749 178.5631 65.2009 -173.4573 -55.0691 -171.3089 -58.2337 64.763 106.1329 -70.9113 -9.997 172.9589 -133.9719 48.984 107.4092 -77.6025 174.0653 -4.3768 -0.6891 -179.1311 -8.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534.1341447999997 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;30;9;10;11;12;13;17;18;19;20;21;26;27;28;29;2;3;4;8;22;23;31;32;1;33/rA:33nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8521,2.162,2.2366;-5.3721,2.3106,.9143;-3.4309,1.9811,2.3609;-5.4302,3.0742,3.2361;-5.5643,.5406,2.8911;-5.496,.6077,4.4181;-3.9236,1.7251,5.9139;-4.3104,1.2208,4.6949;-4.8417,-.503,2.4355;-6.8307,.3503,2.4785;-6.5708,1.2343,4.9132;-4.4239,.99,6.9395;-5.5307,-.6223,4.9995;-4.3413,3.2161,6.1504;-6.1928,4.6785,5.9333;-7.6886,4.505,5.581;-4.0208,3.5314,7.4289;-3.5477,4.0065,5.4002;-6.1535,5.1386,7.2216;-7.8838,4.1863,4.3088;-8.2788,3.5761,6.331;-5.6479,3.3848,5.8936;-2.5363,1.7011,5.9796;-1.8652,1.0627,4.9783;-1.2928,1.6819,3.9467;-1.8724,-.2778,5.0586;-.5668,1.0643,3.0392;-1.2017,2.9843,3.836;-8.3506,5.6491,5.7993;-5.5562,5.8093,4.9981;-5.4036,6.8876,5.4926;-5.3294,5.4894,3.7764;-5.3817,4.4809,3.4841; 0.000000 1.428587 0.000000 1.438013 2.443211 0.000000 1.471491 2.444810 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5.02059 5.02377 5.03476 5.04846 5.11531 5.15825 5.17270 5.18650 5.19945 5.20504 5.21449 5.22187 5.25318 5.27014 5.27551 5.29881 5.35525 5.40176 5.42307 5.45357 5.49392 5.51857 5.52633 5.72368 5.74119 5.80524 5.88004 6.07234 6.35688 6.36673 6.40292 6.41698 6.42492 6.43424 6.43547 6.44294 6.44555 6.45239 6.46348 6.46663 6.47395 6.48193 6.48782 6.49156 6.50017 6.50627 6.52048 6.52456 6.53233 6.53513 6.55171 6.55329 6.56565 6.58066 6.59141 6.59344 6.59781 6.61575 6.62874 6.69604 6.71768 6.75600 6.77203 6.83202 6.84624 6.86488 6.87168 6.88054 6.90034 6.96528 8.35437 17.49502 17.56522 17.64776 23.55793 23.58688 23.60845 23.63957 23.68027 23.70040 23.73968 23.95742 24.18803 49.98101 49.99206 50.00004 50.01015 50.03202 50.05487 50.07887 50.13395 66.80864 66.81765 66.83287 66.84247 66.85409 66.86509 66.87186 66.87289 66.88629 66.89249 66.90348 66.91146 66.92782 66.94293 189.46246 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 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F C O O H 0.319517 -0.100305 -0.211264 -0.426078 -0.275171 0.067945 -1.033945 0.264972 -0.020684 -0.038717 -0.013893 -0.027767 -0.054918 0.436744 -1.051777 0.686241 -0.070292 -0.003271 -0.016113 -0.039388 -0.088615 0.150745 0.088936 0.209711 0.209637 -0.090446 -0.092098 -0.057364 -0.079727 0.348172 -0.205026 -0.344449 0.558691 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 25.4211 -16.1378 -15.0525 33.6636 -330.5232 -274.6198 -265.3641 88.8666 80.3367 -63.0787 -40.3542 15.5492 24.8049 88.8666 80.3367 -63.0787 3569.7842 -2013.8805 -3017.9818 1378.3274 -991.8442 -1300.2119 1334.4981 -835.7203 -1259.2251 361.7186 -36132.1836 -15955.1426 -29865.5095 11185.5085 15064.4115 11191.4713 -10053.8118 14957.0879 -9400.5927 -9813.8780 -12059.1195 -8784.4894 -4522.2310 6390.9339 4773.6537 0 -2742.0654395 4.551E-9 1.202E-5 -30.0023335,11.5604616,18.4418719,66.0701395,59.7283966,-46.8974939 C01 [X(C9H1F14O8S1)] 0.8508065 -1.4788092 2.7370731 0.000005612 -0.000010537 -0.000005179 -0.000002812 -0.000003172 -0.000004720 0.000002585 0.000000389 0.000000982 -0.000007554 0.000008204 0.000010779 0.000007716 0.000012310 -0.000002286 -0.000009960 0.000022400 0.000005605 -0.000022342 0.000018814 -0.000037885 0.000006948 -0.000025085 0.000030237 -0.000002050 -0.000000343 -0.000002167 -0.000001660 -0.000003485 -0.000004734 0.000013282 -0.000004959 0.000000028 -0.000000551 -0.000012962 0.000001275 0.000004700 -0.000000447 0.000004158 -0.000009359 0.000011835 -0.000045475 -0.000005361 0.000015224 -0.000014873 0.000002267 0.000001022 -0.000004266 0.000003627 0.000005312 0.000022573 -0.000004015 -0.000008543 0.000013238 -0.000002776 -0.000004454 0.000004357 -0.000002017 -0.000000260 0.000003303 -0.000001658 -0.000001185 0.000000396 0.000011692 -0.000010463 0.000020324 0.000016560 -0.000013303 0.000009011 -0.000004033 0.000035942 -0.000012306 0.000003943 -0.000003337 -0.000012564 0.000001649 -0.000019577 0.000012081 -0.000001060 0.000005366 0.000003799 0.000001160 -0.000004632 0.000005912 0.000000333 -0.000005413 -0.000000373 0.000002825 0.000008590 0.000004161 0.000001264 -0.000003766 -0.000002909 -0.000013692 0.000016320 0.000008773 0.000004738 -0.000025806 -0.000011256 534.1341447999997 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;30;9;10;11;12;13;17;18;19;20;21;26;27;28;29;2;3;4;8;22;23;31;32;1;33/rA:33nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3446,2.404,1.77;-6.0126,2.1416,.4948;-3.9421,2.8262,1.7256;-6.184,3.1619,2.7582;-5.2901,.6851,2.5975;-5.1902,.6835,4.1522;-3.8901,1.912,5.8131;-4.1954,1.5774,4.5108;-4.2205,.0048,2.1137;-6.403,-.018,2.2813;-6.3726,.9827,4.7088;-4.5386,1.1282,6.7144;-4.8664,-.571,4.5767;-4.2517,3.4067,6.1146;-6.2141,4.8173,6.0102;-7.7405,4.5092,5.9541;-3.8878,3.6775,7.393;-3.5294,4.2223,5.3195;-5.9916,5.3601,7.2414;-8.0935,3.9153,4.8169;-8.099,3.7178,6.9786;-5.5955,3.5545,5.9219;-2.5063,1.8192,6.0224;-1.8294,.7941,5.4635;-1.0127,.9367,4.4303;-1.947,-.3899,6.0838;-.2656,-.0482,3.9585;-.8302,2.0638,3.7819;-8.4265,5.662,6.0642;-5.7805,5.8784,4.9194;-5.525,6.9916,5.2958;-5.7833,5.4987,3.6716;-5.9294,4.522,3.4113; Gaussian 16 GINC-C151605 ANFRY Original File: 11_14 ES64L-G16RevC.02 RB3LYP 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 534.1341447999997 AuxInfo=1/0/N:5;6;7;14;15;16;24;25;30;9;10;11;12;13;17;18;19;20;21;26;27;28;29;2;3;4;8;22;23;31;32;1;33/rA:33nS0O0O0O0C0C0C0O0F0F0F0F0F0C0C0C0F0F0F0F0F0O0O0C0C0F0F0F0F0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3446,2.404,1.77;-6.0126,2.1416,.4948;-3.9421,2.8262,1.7256;-6.184,3.1619,2.7582;-5.2901,.6851,2.5975;-5.1902,.6835,4.1522;-3.8901,1.912,5.8131;-4.1954,1.5774,4.5108;-4.2205,.0048,2.1137;-6.403,-.018,2.2813;-6.3726,.9827,4.7088;-4.5386,1.1282,6.7144;-4.8664,-.571,4.5767;-4.2517,3.4067,6.1146;-6.2141,4.8173,6.0102;-7.7405,4.5092,5.9541;-3.8878,3.6775,7.393;-3.5294,4.2223,5.3195;-5.9916,5.3601,7.2414;-8.0935,3.9153,4.8169;-8.099,3.7178,6.9786;-5.5955,3.5545,5.9219;-2.5063,1.8192,6.0224;-1.8294,.7941,5.4635;-1.0127,.9367,4.4303;-1.947,-.3899,6.0838;-.2656,-.0482,3.9585;-.8302,2.0638,3.7819;-8.4265,5.662,6.0642;-5.7805,5.8784,4.9194;-5.525,6.9916,5.2958;-5.7833,5.4987,3.6716;-5.9294,4.522,3.4113; Original File: 11_14 Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 15 16 16 16 23 24 24 25 25 30 30 32 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 30 20 21 29 24 25 26 27 28 31 32 33 1.4632 1.4654 1.5019 1.9085 1.5579 1.3568 1.3538 1.3846 1.3407 1.3634 1.3789 1.3591 1.5671 1.4026 1.3565 1.3488 1.3655 1.5582 1.3638 1.4089 1.5824 1.3306 1.3432 1.346 1.3496 1.3248 1.3417 1.3231 1.313 1.2026 1.3043 1.0213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 16 19 19 22 15 15 15 20 20 21 14 7 23 23 25 24 24 27 15 15 31 30 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 22 23 24 24 24 25 25 25 30 30 30 32 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 30 22 30 30 20 21 29 21 29 29 15 24 25 26 26 27 28 28 31 32 32 33 117.5286 114.1274 103.2617 114.1707 104.2001 100.6717 115.812 108.6321 110.0619 107.7426 106.5776 107.718 107.6922 110.9489 109.0807 112.4609 110.0471 106.5839 112.3769 111.2277 110.0796 108.206 109.4875 105.1941 124.0804 108.0465 109.861 107.6471 106.932 112.0457 112.2358 105.7222 104.5146 112.0975 109.9773 108.1023 115.9504 112.2642 110.5188 109.0848 108.5434 108.48 107.8302 121.3459 118.9021 123.3968 115.7768 120.6349 123.0963 124.2821 112.6057 117.5936 117.6247 124.7089 121.5002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 19 22 22 22 30 30 30 16 19 30 16 16 19 19 22 22 7 7 23 23 26 26 15 31 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 23 23 24 24 24 24 30 30 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 16 16 16 16 16 22 22 22 30 30 30 30 30 30 24 24 25 25 25 25 32 32 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 29 20 21 29 20 21 29 14 14 14 31 32 31 32 31 32 25 26 27 28 27 28 33 33 -155.7493 82.8972 -34.8156 80.9209 -40.4327 -158.1455 -37.6 -158.9535 83.3336 -47.3586 76.1132 -166.7694 74.4701 -162.0581 -44.9407 -170.1488 -46.677 70.4404 175.1259 52.5806 -66.0802 8.8754 -112.6171 131.1928 -178.104 -61.785 60.7038 58.0001 174.3191 -63.1922 -58.9507 57.3683 179.8571 -39.948 84.0609 -159.8652 -174.8248 66.5188 -53.813 -177.2393 -55.8974 62.4907 -61.1669 60.1749 178.5631 65.2009 -173.4573 -55.0691 -171.3089 -58.2337 64.763 106.1329 -70.9113 -9.997 172.9589 -133.9719 48.984 107.4092 -77.6025 174.0653 -4.3768 -0.6891 -179.1311 -8.4967 174.6902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00180 0.00279 0.00290 0.00340 0.00429 0.00555 0.00970 0.01133 0.01271 0.02653 0.02764 0.03262 0.03832 0.04637 0.05604 0.06083 0.06208 0.07470 0.07776 0.08170 0.08458 0.08918 0.09743 0.10168 0.10414 0.10666 0.11166 0.11274 0.11665 0.11920 0.13128 0.13488 0.14720 0.15173 0.15446 0.15743 0.16226 0.16634 0.17437 0.19087 0.19128 0.19689 0.20051 0.20206 0.20848 0.20938 0.21329 0.21415 0.21851 0.22197 0.22938 0.23124 0.23358 0.23635 0.24088 0.24450 0.25299 0.26105 0.27248 0.27891 0.28901 0.29504 0.30152 0.31132 0.31709 0.32192 0.33116 0.33302 0.34536 0.35720 0.36442 0.39311 0.39558 0.40224 0.42205 0.42586 0.43243 0.45000 0.46915 0.47300 0.48618 0.50095 0.50265 0.50805 0.51125 0.52938 0.54392 0.56571 0.58108 0.66296 0.88221 1.01454 3.92569 Angle between quadratic step and forces= 75.72 degrees. 1 2 0.00031463 0.00000016 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.76513 2.76919 2.83814 3.60651 2.94401 2.56399 2.55836 2.61649 2.53358 2.57648 2.60578 2.56833 2.96131 2.65054 2.56342 2.54879 2.58047 2.94455 2.57727 2.66250 2.99026 2.51455 2.53830 2.54361 2.55033 2.50345 2.53553 2.50038 2.48117 2.27255 2.46481 1.93005 2.05126 1.99190 1.80226 1.99266 1.81864 1.75705 2.02130 1.89599 1.92094 1.88046 1.86013 1.88003 1.87958 1.93642 1.90382 1.96281 1.92068 1.86024 1.96135 1.94129 1.92125 1.88855 1.91092 1.83598 2.16561 1.88577 1.91744 1.87880 1.86632 1.95557 1.95888 1.84520 1.82412 1.95647 1.91947 1.88674 2.02372 1.95938 1.92892 1.90389 1.89444 1.89333 1.88199 2.11789 2.07523 2.15368 2.02069 2.10548 2.14844 2.16913 1.96534 2.05240 2.05294 2.17658 2.12058 -2.71834 1.44683 -0.60765 1.41234 -0.70568 -2.76016 -0.65624 -2.77426 1.45445 -0.82656 1.32843 -2.91068 1.29975 -2.82845 -0.78436 -2.96966 -0.81467 1.22942 3.05652 0.91770 -1.15332 0.15491 -1.96554 2.28975 -3.10850 -1.07835 1.05948 1.01229 3.04244 -1.10291 -1.02888 1.00127 3.13910 -0.69722 1.46714 -2.79017 -3.05127 1.16097 -0.93921 -3.09341 -0.97559 1.09067 -1.06756 1.05025 3.11651 1.13797 -3.02740 -0.96114 -2.98990 -1.01637 1.13033 1.85237 -1.23764 -0.17448 3.01870 -2.33825 0.85493 1.87464 -1.35442 3.03801 -0.07639 -0.01203 -3.12643 -0.14830 3.04892 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -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 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 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2.56353 2.54872 2.58042 2.94455 2.57727 2.66256 2.99025 2.51453 2.53831 2.54361 2.55028 2.50345 2.53562 2.50037 2.48116 2.27254 2.46479 1.93020 2.05128 1.99190 1.80227 1.99264 1.81866 1.75700 2.02134 1.89599 1.92091 1.88048 1.86013 1.88002 1.87960 1.93647 1.90379 1.96286 1.92061 1.86024 1.96130 1.94145 1.92118 1.88859 1.91086 1.83595 2.16565 1.88572 1.91743 1.87885 1.86630 1.95551 1.95895 1.84517 1.82410 1.95649 1.91941 1.88678 2.02376 1.95943 1.92891 1.90387 1.89442 1.89333 1.88198 2.11789 2.07520 2.15378 2.02066 2.10540 2.14843 2.16913 1.96534 2.05242 2.05288 2.17661 2.12067 -2.71845 1.44667 -0.60777 1.41218 -0.70588 -2.76033 -0.65638 -2.77444 1.45431 -0.82685 1.32823 -2.91087 1.29950 -2.82861 -0.78452 -2.96992 -0.81484 1.22925 3.05600 0.91708 -1.15391 0.15559 -1.96499 2.29028 -3.10822 -1.07811 1.05983 1.01250 3.04260 -1.10264 -1.02862 1.00149 3.13943 -0.69715 1.46707 -2.79024 -3.05119 1.16111 -0.93907 -3.09318 -0.97536 1.09087 -1.06743 1.05039 3.11663 1.13816 -3.02720 -0.96097 -2.99017 -1.01670 1.13003 1.85292 -1.23692 -0.17393 3.01942 -2.33768 0.85567 1.87457 -1.35453 3.03797 -0.07636 -0.01204 -3.12636 -0.14940 3.04799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001686 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.249955e-08 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 1 1 1 1 5 5 5 6 6 6 7 7 7 7 14 14 14 15 15 15 15 16 16 16 23 24 24 25 25 30 30 32 2 3 4 5 6 9 10 8 11 13 8 12 14 23 17 18 22 16 19 22 30 20 21 29 24 25 26 27 28 31 32 33 1.4632 1.4654 1.5019 1.9085 1.5579 1.3568 1.3538 1.3846 1.3407 1.3634 1.3789 1.3591 1.5671 1.4026 1.3565 1.3488 1.3655 1.5582 1.3638 1.4089 1.5824 1.3306 1.3432 1.346 1.3496 1.3248 1.3417 1.3231 1.313 1.2026 1.3043 1.0213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 9 5 5 5 8 8 11 8 8 8 12 12 14 6 7 7 7 17 17 18 16 16 16 19 19 22 15 15 15 20 20 21 14 7 23 23 25 24 24 27 15 15 31 30 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 22 23 24 24 24 25 25 25 30 30 30 32 3 4 5 4 5 5 6 9 10 9 10 10 8 11 13 11 13 13 12 14 23 14 23 23 7 17 18 22 18 22 22 19 22 30 22 30 30 20 21 29 21 29 29 15 24 25 26 26 27 28 28 31 32 32 33 117.5286 114.1274 103.2617 114.1707 104.2001 100.6717 115.812 108.6321 110.0619 107.7426 106.5776 107.718 107.6922 110.9489 109.0807 112.4609 110.0471 106.5839 112.3769 111.2277 110.0796 108.206 109.4875 105.1941 124.0804 108.0465 109.861 107.6471 106.932 112.0457 112.2358 105.7222 104.5146 112.0975 109.9773 108.1023 115.9504 112.2642 110.5188 109.0848 108.5434 108.48 107.8302 121.3459 118.9021 123.3968 115.7768 120.6349 123.0963 124.2821 112.6057 117.5936 117.6247 124.7089 121.5002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 10 10 10 5 11 13 12 14 23 8 8 8 12 12 12 23 23 23 8 12 14 7 17 18 19 19 19 22 22 22 30 30 30 16 19 30 16 16 19 19 22 22 7 7 23 23 26 26 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 23 23 24 24 24 24 30 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 23 23 23 22 22 22 16 16 16 16 16 16 16 16 16 22 22 22 30 30 30 30 30 30 24 24 25 25 25 25 32 6 9 10 6 9 10 6 9 10 8 11 13 8 11 13 8 11 13 7 7 7 6 6 6 17 18 22 17 18 22 17 18 22 24 24 24 15 15 15 20 21 29 20 21 29 20 21 29 14 14 14 31 32 31 32 31 32 25 26 27 28 27 28 33 -155.7493 82.8972 -34.8156 80.9209 -40.4327 -158.1455 -37.6 -158.9535 83.3336 -47.3586 76.1132 -166.7694 74.4701 -162.0581 -44.9407 -170.1488 -46.677 70.4404 175.1259 52.5806 -66.0802 8.8754 -112.6171 131.1928 -178.104 -61.785 60.7038 58.0001 174.3191 -63.1922 -58.9507 57.3683 179.8571 -39.948 84.0609 -159.8652 -174.8248 66.5188 -53.813 -177.2393 -55.8974 62.4907 -61.1669 60.1749 178.5631 65.2009 -173.4573 -55.0691 -171.3089 -58.2337 64.763 106.1329 -70.9113 -9.997 172.9589 -133.9719 48.984 107.4092 -77.6025 174.0653 -4.3768 -0.6891 -179.1311 -8.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 33 33 33 1.00e+00 60 F 0.000000 1.463244 0.000000 1.465392 2.504104 0.000000 1.501877 2.488641 2.491045 0.000000 1.908485 2.657937 2.676153 2.638091 0.000000 2.942550 4.022268 3.469436 3.012175 1.557904 0.000000 4.324894 5.730813 4.188838 4.019551 3.715636 2.440940 0.000000 3.084746 4.443890 3.062800 3.088125 2.378070 1.384586 1.378917 0.000000 2.671674 3.224645 2.861549 3.773342 1.356805 2.357180 4.175239 2.866987 0.000000 2.692174 2.829840 3.801925 3.222974 1.353826 2.337401 4.744885 3.519857 2.189020 0.000000 3.422538 4.385292 4.266827 2.930809 2.391263 1.340711 2.871583 2.265616 3.510337 2.625919 0.000000 5.169562 6.471687 5.303482 4.742869 4.208327 2.680891 1.359099 2.274969 4.746512 4.943921 2.721588 0.000000 4.117880 5.033285 4.530370 4.356331 2.382159 1.363415 2.940640 2.251712 2.610602 2.817074 2.167918 2.750313 0.000000 4.590824 6.023556 4.438051 3.880609 4.566807 3.485325 1.567057 2.433486 5.251787 5.572379 3.514299 2.373532 4.308715 0.000000 4.955736 6.133445 5.242534 3.649184 5.438314 4.646331 3.725591 4.101215 6.505145 6.109083 4.052513 4.112491 5.736234 2.418976 0.000000 5.261107 6.196392 5.927982 3.801545 5.647581 4.938299 4.646548 4.821417 6.886853 5.981201 3.982241 4.718200 5.997141 3.662329 1.558190 0.000000 5.946659 7.379631 5.731274 5.198068 5.823933 4.600316 2.369140 3.579449 6.439772 6.790659 4.543230 2.717146 5.190247 1.356506 2.936461 4.195834 0.000000 4.381803 5.811443 3.877540 3.838176 4.798040 4.079636 2.389760 2.844809 5.342449 5.955557 4.353369 3.540836 5.031371 1.348759 2.835270 4.268317 2.173695 0.000000 6.252489 7.474993 6.406660 4.996808 6.626746 5.661782 4.283130 4.999132 7.622945 7.327795 5.071578 4.505338 6.598805 2.848249 1.363831 2.332313 2.698143 3.324298 0.000000 4.373124 5.114364 5.289306 2.907235 4.818595 4.394910 4.761695 4.555673 6.131819 4.975774 3.401949 4.899548 5.531556 4.086782 2.402017 1.330641 4.937648 4.601955 3.519030 0.000000 6.036736 6.991183 6.757865 4.667725 6.023392 5.065252 4.725870 5.090122 7.245431 6.236819 3.951364 4.410530 5.883231 3.955343 2.387344 1.343212 4.231695 4.887581 2.684625 2.170634 0.000000 4.315712 5.623514 4.568754 3.241869 4.402127 3.396861 2.370179 2.803643 5.384565 5.164254 2.947836 2.762593 4.400071 1.365528 1.408934 2.348084 2.257280 2.253384 2.271148 2.755219 2.722256 0.000000 5.145990 6.553812 4.640924 5.097400 4.556988 3.462754 1.402607 2.279639 4.637751 5.705775 4.168152 2.255290 3.656941 2.361165 4.768235 5.885334 2.690787 2.704715 5.115753 6.087957 5.983066 3.544610 0.000000 5.347017 6.633465 4.750242 5.646924 4.494739 3.609227 2.370321 2.668213 4.190674 5.630628 4.609296 3.002609 3.445772 3.621750 5.975772 6.998792 4.034082 3.829204 6.429045 7.028388 7.081741 4.691802 1.349577 0.000000 5.291049 6.475970 4.412065 5.872772 4.660331 4.194347 3.338107 3.247557 4.065088 5.880888 5.367317 4.205406 4.140749 4.407824 6.678986 7.768358 4.955400 4.233075 7.228951 7.691455 8.027685 5.484474 2.354694 1.324768 0.000000 6.161004 7.360277 5.772073 6.451871 4.948350 3.924455 3.024509 3.376379 4.591947 5.869670 4.833238 3.068933 3.290443 4.441462 6.732576 7.588273 4.692998 4.935553 7.124659 7.610405 7.451237 5.375447 2.279593 1.341746 2.316636 0.000000 6.049681 7.058310 5.173382 6.839041 5.256963 4.982370 4.518731 4.288452 4.364313 6.362489 6.238651 5.218875 4.671507 5.698578 7.953983 8.979162 6.228703 5.544431 8.533065 8.815952 9.201368 6.726178 3.573166 2.328092 1.323144 2.731397 0.000000 4.954207 6.137511 3.807082 5.560377 4.816152 4.588248 3.675889 3.477488 4.303162 6.135372 5.722485 4.819430 4.885226 4.353375 6.444640 7.645328 4.999340 3.782694 7.033765 7.566723 8.111127 5.432328 2.808762 2.332042 1.312981 3.544878 2.193215 0.000000 6.209125 7.017012 6.853868 4.712639 6.828249 6.238193 5.891022 6.082694 8.080910 7.118185 5.286962 6.007861 7.330568 4.745276 2.368809 1.346018 5.128695 5.158410 2.721326 2.172053 2.173289 3.532216 7.058146 8.220623 8.942151 8.866197 10.180361 8.709779 0.000000 4.709627 5.796073 4.785018 3.494708 5.709873 5.284331 4.483845 4.602002 6.693672 6.489657 4.935937 5.227759 6.522898 3.142507 1.582377 2.605177 3.813871 2.823253 2.388526 3.035510 3.779378 2.537756 5.330543 6.462030 6.884167 7.439314 8.152422 6.352289 2.891102 0.000000 5.788839 6.841789 5.709915 4.641180 6.863586 6.419671 5.361238 5.630100 7.787402 7.680758 6.096776 6.112732 7.625235 3.891461 2.390186 3.391779 4.249994 3.413594 2.581656 4.036143 4.491626 3.494437 6.032798 7.217682 7.600782 8.240728 8.888659 6.972605 3.282786 1.202582 0.000000 3.658661 4.627569 3.784073 2.540757 4.956599 4.875316 4.586362 4.313023 5.920503 5.722903 4.670967 5.468967 6.204941 3.562401 2.473693 3.165429 4.556215 3.070034 3.578606 3.025932 4.412518 2.979862 5.459299 6.401368 6.644213 7.430416 7.829085 6.028631 3.569023 1.304319 2.221202 0.000000 2.742574 3.765484 3.109118 1.530067 3.973982 3.978539 4.091342 3.589668 5.000876 4.702440 3.795605 4.935820 5.331623 3.371376 2.631061 3.121901 4.553598 3.080742 3.921225 2.650900 4.251964 2.711239 5.083326 5.909155 6.169732 6.864930 7.298173 5.672923 3.817488 2.033834 3.132765 1.021337 0.000000 0.1839317 0.1136915 0.0942601 1 -2742.06543949 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.69D-14 1.00D-09 XBig12= 1.11D+02 3.34D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.69D-14 1.00D-09 XBig12= 3.95D+01 1.84D+00. 99 vectors produced by pass 2 Test12= 7.69D-14 1.00D-09 XBig12= 4.11D-01 6.49D-02. 99 vectors produced by pass 3 Test12= 7.69D-14 1.00D-09 XBig12= 7.70D-03 8.19D-03. 99 vectors produced by pass 4 Test12= 7.69D-14 1.00D-09 XBig12= 3.69D-05 5.61D-04. 99 vectors produced by pass 5 Test12= 7.69D-14 1.00D-09 XBig12= 9.63D-08 3.24D-05. 75 vectors produced by pass 6 Test12= 7.69D-14 1.00D-09 XBig12= 2.02D-10 1.13D-06. 8 vectors produced by pass 7 Test12= 7.69D-14 1.00D-09 XBig12= 3.76D-13 4.60D-08. 3 vectors produced by pass 8 Test12= 7.69D-14 1.00D-09 XBig12= 7.15D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 680 with 102 vectors. Isotropic polarizability for W= 0.000000 166.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.85078 2.87000 2.87813 2.89240 2.89835 2.90994 2.92286 2.93200 2.94239 2.94459 2.94897 2.95523 2.96194 2.96332 2.96613 2.97724 2.99783 3.00923 3.01948 3.02125 3.03536 3.04133 3.05432 3.05887 3.07975 3.09103 3.09388 3.09991 3.10381 3.12207 3.13293 3.14030 3.15122 3.18264 3.19965 3.22171 3.23024 3.24683 3.26363 3.27855 3.29657 3.31831 3.33460 3.35507 3.35658 3.39372 3.43075 3.45395 3.46442 3.49701 3.51060 3.52594 3.59746 3.68403 3.71380 3.73006 3.77606 3.77810 3.79798 3.80643 3.81615 3.82151 3.82428 3.82739 3.83126 3.83628 3.83802 3.83981 3.84124 3.84699 3.85175 3.85234 3.85434 3.85992 3.86217 3.86833 3.87250 3.87495 3.88390 3.88792 3.88930 3.89586 3.89829 3.90481 3.91039 3.91448 3.92021 3.93113 3.93526 3.97093 3.97503 3.98099 3.99022 3.99963 4.00580 4.01992 4.03199 4.03983 4.05500 4.05792 4.07953 4.08242 4.08574 4.09519 4.12802 4.13728 4.16521 4.17797 4.19847 4.21025 4.21496 4.22367 4.24161 4.24587 4.27676 4.28262 4.29130 4.30770 4.31828 4.35510 4.41730 4.67767 4.68480 4.70216 4.79688 4.88557 4.92087 4.93315 4.94036 5.00522 5.01460 5.02059 5.02377 5.03476 5.04846 5.11531 5.15825 5.17270 5.18650 5.19945 5.20504 5.21449 5.22187 5.25318 5.27014 5.27551 5.29881 5.35525 5.40176 5.42307 5.45357 5.49392 5.51857 5.52633 5.72368 5.74119 5.80524 5.88004 6.07234 6.35688 6.36673 6.40292 6.41698 6.42492 6.43424 6.43547 6.44294 6.44555 6.45239 6.46348 6.46663 6.47395 6.48193 6.48782 6.49156 6.50017 6.50627 6.52048 6.52456 6.53233 6.53513 6.55171 6.55329 6.56565 6.58066 6.59141 6.59344 6.59781 6.61575 6.62874 6.69604 6.71768 6.75600 6.77203 6.83202 6.84624 6.86488 6.87168 6.88054 6.90034 6.96528 8.35437 17.49502 17.56522 17.64776 23.55793 23.58688 23.60845 23.63957 23.68027 23.70040 23.73968 23.95742 24.18803 49.98101 49.99206 50.00004 50.01015 50.03202 50.05487 50.07887 50.13395 66.80864 66.81765 66.83287 66.84247 66.85409 66.86509 66.87186 66.87289 66.88629 66.89249 66.90348 66.91146 66.92782 66.94293 189.46246 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 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F C O O H 0.319517 -0.100304 -0.211265 -0.426079 -0.275171 0.067944 -1.033945 0.264971 -0.020684 -0.038717 -0.013893 -0.027767 -0.054918 0.436744 -1.051777 0.686241 -0.070292 -0.003271 -0.016113 -0.039388 -0.088615 0.150745 0.088937 0.209711 0.209637 -0.090446 -0.092098 -0.057364 -0.079727 0.348171 -0.205026 -0.344450 0.558691 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S O O O C C C O F F F F F C C C F F F F F O O C C F F F F C O O 0.319517 -0.100304 -0.211265 -0.426079 -0.275171 0.067944 -1.033945 0.264971 -0.020684 -0.038717 -0.013893 -0.027767 -0.054918 0.436744 -1.051777 0.686241 -0.070292 -0.003271 -0.016113 -0.039388 -0.088615 0.150745 0.088937 0.209711 0.209637 -0.090446 -0.092098 -0.057364 -0.079727 0.348171 -0.205026 0.214242 -1.00000 161.108 -11.058 172.068 -5.766 9.169 166.604 224.944 3.626 235.268 -13.108 8.898 238.231 -2.7315 -0.0011 -0.0009 0.0010 1.6408 2.3064 11.2182 27.5020 30.5375 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2146 27.5015 30.5374 40.1210 46.7810 52.1136 54.7115 62.5134 63.6870 73.5550 89.2549 104.3225 113.9452 130.2035 137.6744 158.0553 159.4629 182.0667 187.4128 199.0886 205.2977 215.5710 225.6118 236.3996 237.0566 256.6505 269.6499 287.6916 297.0360 305.7499 317.6753 323.9460 335.7397 350.6421 357.8357 371.3326 386.0169 421.7069 435.0105 490.9643 496.6069 503.1264 516.8941 528.0042 533.1534 544.5737 553.9752 564.4775 568.8863 582.4944 601.2842 606.2753 618.9979 623.5230 636.7438 656.8636 707.1154 746.8031 769.8397 783.7369 790.2034 821.4162 837.4828 926.7259 985.2346 1001.1969 1025.2344 1040.9894 1083.8367 1095.7233 1104.6692 1114.4780 1119.3494 1124.1128 1137.5118 1139.5398 1154.0738 1163.8464 1172.0044 1188.5650 1200.9132 1213.5310 1264.7791 1268.5611 1275.2668 1286.9650 1295.4767 1314.7570 1350.7707 1366.3753 1825.0523 1877.8905 2780.4445 17.6050 17.3863 17.6069 17.3728 18.2150 17.4653 17.5996 17.1640 16.3369 17.0215 17.2722 14.3204 17.2301 14.2755 15.3599 16.5599 17.1943 18.0023 16.6640 16.3182 17.2570 16.8657 17.9346 15.6490 17.6232 16.9572 17.9211 15.7465 17.8142 17.9341 17.6479 17.8520 17.6472 17.2984 16.2368 14.4289 14.9418 16.5410 16.8435 15.6686 16.3181 14.0326 15.5189 16.4665 17.1670 17.2815 16.1137 16.0155 15.8476 16.4743 19.1257 15.0630 15.1549 16.5023 16.2408 15.7251 12.9296 12.9306 14.3487 13.5185 16.6073 15.2393 15.1493 13.5274 12.0475 1.6202 3.9523 5.7654 12.2796 12.2729 11.4434 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