Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 23-Mar-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVPP RwB97XD def2SVPP FOpt # opt=gdiis freq wb97xd scrf=(solvent=dichloroethane) def2svpp nosymm 511.97964799999966 0 1 AuxInfo=1/0/N:2,8,14,3,4,9,10,15,16,5,6,11,12,17,18,7,13,19,1,20,24,30,34,25,29,21,23,31,33,26,28,22,32,27/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21,22,23,24,25)(26,27,28,29,30,31)(32,33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3FFFFFFFFFFFFFFF/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s17s18;s3;s5;s7;s6;s4;s15;s17;s19;s18;s16;s9;s11;s13;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Sid_Cyclo_full/BCF_D3.log # opt=gdiis freq wb97xd scrf=(solvent=dichloroethane) def2svpp nosymm 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 2 8 14 3 4 5 20 6 24 7 21 7 23 22 9 10 11 30 12 34 13 31 13 33 32 15 16 17 25 18 29 19 26 19 28 27 1.5722 1.5725 1.5724 1.4 1.4001 1.3894 1.3269 1.3894 1.3269 1.3919 1.3217 1.3919 1.3217 1.3163 1.4 1.4 1.3895 1.3269 1.3895 1.3269 1.392 1.3216 1.392 1.3217 1.3164 1.4 1.3999 1.3894 1.327 1.3894 1.3269 1.3919 1.3218 1.3919 1.3217 1.3163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 14 3 4 4 5 20 20 6 24 24 7 21 21 7 23 23 6 22 22 9 10 10 11 30 30 12 34 34 13 31 31 13 33 33 12 32 32 15 16 16 17 25 25 18 29 29 19 26 26 19 28 28 18 27 27 119.9976 120.0252 119.9772 122.1053 122.1264 115.7682 122.9302 120.4394 116.6248 122.9356 120.4244 116.6353 119.1632 120.8705 119.966 119.1582 120.8984 119.9431 120.0368 120.0011 119.9621 122.0961 122.1246 115.7793 122.9303 120.4376 116.6273 122.9258 120.4215 116.6475 119.158 120.8654 119.9762 119.1627 120.8747 119.9625 120.0342 119.9855 119.9802 122.0965 122.1097 115.7938 122.9184 120.429 116.6473 122.919 120.4375 116.6386 119.1552 120.9083 119.9362 119.1548 120.8997 119.9453 120.0499 119.981 119.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 2 2 14 14 2 2 8 8 1 1 4 4 1 1 3 3 2 2 20 20 2 2 24 24 3 3 21 21 4 4 23 23 1 1 10 10 1 1 9 9 8 8 30 30 8 8 34 34 9 9 31 31 10 10 33 33 1 1 16 16 1 1 15 15 14 14 25 25 14 14 29 29 15 15 26 26 16 16 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 8 8 8 8 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 4 3 4 9 10 9 10 15 16 15 16 5 20 5 20 6 24 6 24 7 21 7 21 7 23 7 23 6 22 6 22 5 22 5 22 11 30 11 30 12 34 12 34 13 31 13 31 13 33 13 33 12 32 12 32 11 32 11 32 17 25 17 25 18 29 18 29 19 26 19 26 19 28 19 28 18 27 18 27 17 27 17 27 147.2465 -32.6253 -32.6717 147.4565 147.1645 -32.8795 -32.9173 147.0387 -32.9336 147.1237 147.1482 -32.7945 -179.4226 -0.3114 0.4569 179.5681 -179.7292 -0.5465 0.3914 179.5741 -0.8269 179.3486 -179.9697 0.2058 -0.8455 179.3551 179.943 0.1436 0.3475 -179.659 -179.8263 0.1671 0.4544 -179.5391 -179.7442 0.2623 -179.5292 -0.3471 0.5122 179.6943 -179.5138 -0.3735 0.4448 179.5852 -0.9834 179.2754 179.8055 0.0643 -0.9033 179.2182 179.9262 0.0476 0.4967 -179.5108 -179.7598 0.2327 0.408 -179.5845 -179.7123 0.2952 -179.5393 -0.4076 0.4068 179.5385 -179.5526 -0.3891 0.5013 179.6648 -0.8608 179.3181 179.9769 0.1558 -0.9293 179.2508 179.8776 0.0576 0.411 -179.5524 -179.7662 0.2704 0.4475 -179.5891 -179.7308 0.2326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 34 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00631 0.01369 0.01503 0.01701 0.01869 0.02014 0.02102 0.02115 0.02117 0.02145 0.02161 0.02174 0.02191 0.02193 0.02194 0.02195 0.02196 0.02202 0.02204 0.02205 0.02212 0.02213 0.02214 0.02215 0.02215 0.02266 0.02282 0.02329 0.02518 0.03370 0.19111 0.20324 0.24699 0.24994 0.24995 0.24996 0.24997 0.24998 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25004 0.25017 0.25274 0.25542 0.25821 0.27201 0.28306 0.30951 0.34187 0.41221 0.42867 0.42900 0.43020 0.44360 0.44814 0.45670 0.46093 0.46119 0.46170 0.46930 0.46997 0.47076 0.47364 0.47401 0.48059 0.49935 0.50741 0.57175 0.60188 0.60233 0.60239 0.60264 0.60599 0.60989 0.61500 0.61506 0.61518 0.61521 0.61555 0.62520 0.62971 0.63180 1 2 0.00027345 0.00000003 0.00000012 0.00000012 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 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 2.96798 2.96829 2.96805 2.64364 2.64366 2.62702 2.50882 2.62708 2.50876 2.63197 2.49927 2.63194 2.49926 2.48943 2.64343 2.64346 2.62708 2.50885 2.62709 2.50891 2.63185 2.49928 2.63194 2.49926 2.48957 2.64391 2.64393 2.62702 2.50873 2.62709 2.50876 2.63191 2.49926 2.63192 2.49925 2.48941 2.09366 2.09528 2.09424 2.12693 2.12662 2.02964 2.14003 2.09933 2.04363 2.14006 2.09952 2.04340 2.08027 2.10983 2.09308 2.08021 2.10982 2.09316 2.09604 2.09354 2.09360 2.12684 2.12658 2.02976 2.13994 2.09941 2.04363 2.14003 2.09930 2.04366 2.08032 2.10973 2.09313 2.08020 2.10971 2.09328 2.09599 2.09355 2.09364 2.12694 2.12685 2.02939 2.14021 2.09960 2.04316 2.14005 2.09979 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0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00022 -0.00008 -0.00023 -0.00009 -0.00004 0.00003 -0.00003 0.00004 -0.00020 -0.00015 -0.00021 -0.00016 0.00009 0.00009 -0.00004 -0.00004 -0.00010 -0.00011 0.00004 0.00002 0.00003 -0.00000 0.00003 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 0.00006 -0.00003 -0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 2.96798 2.96830 2.96802 2.64365 2.64366 2.62701 2.50881 2.62710 2.50874 2.63199 2.49927 2.63194 2.49926 2.48944 2.64342 2.64345 2.62708 2.50884 2.62710 2.50891 2.63186 2.49928 2.63194 2.49925 2.48958 2.64393 2.64396 2.62702 2.50870 2.62710 2.50873 2.63191 2.49925 2.63193 2.49924 2.48941 2.09355 2.09538 2.09426 2.12693 2.12660 2.02966 2.14002 2.09931 2.04365 2.14005 2.09952 2.04341 2.08026 2.10984 2.09308 2.08021 2.10981 2.09317 2.09605 2.09353 2.09360 2.12684 2.12655 2.02979 2.13992 2.09939 2.04367 2.14001 2.09929 2.04368 2.08032 2.10974 2.09313 2.08020 2.10971 2.09328 2.09600 2.09354 2.09364 2.12696 2.12685 2.02938 2.14022 2.09962 2.04314 2.14005 2.09980 2.04314 2.08021 2.10968 2.09329 2.08034 2.10983 2.09302 2.09604 2.09359 2.09355 2.45790 -0.68277 -0.68417 2.45834 2.45187 -0.68867 -0.68924 2.45341 -0.67965 2.46308 2.46146 -0.67900 -3.13381 -0.01457 0.00691 3.12615 -3.13504 -0.01597 0.00742 3.12650 -0.01391 3.12773 -3.13383 0.00782 -0.01436 3.12734 -3.13411 0.00759 0.00663 -3.13482 -3.13501 0.00672 0.00698 -3.13475 -3.13472 0.00674 -3.13293 -0.01396 0.00767 3.12663 -3.13584 -0.01673 0.00675 3.12586 -0.01445 3.12700 -3.13410 0.00736 -0.01399 3.12752 -3.13378 0.00774 0.00682 -3.13462 -3.13463 0.00712 0.00688 -3.13487 -3.13464 0.00680 -3.13274 -0.01401 0.00778 3.12651 -3.13576 -0.01637 0.00690 3.12629 -0.01460 3.12726 -3.13403 0.00783 -0.01435 3.12739 -3.13442 0.00732 0.00676 -3.13460 -3.13510 0.00673 0.00719 -3.13464 -3.13455 0.00680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.000896 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.220357e-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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 2 8 14 3 4 5 20 6 24 7 21 7 23 22 9 10 11 30 12 34 13 31 13 33 32 15 16 17 25 18 29 19 26 19 28 27 1.5706 1.5707 1.5706 1.399 1.399 1.3902 1.3276 1.3902 1.3276 1.3928 1.3226 1.3928 1.3226 1.3174 1.3988 1.3989 1.3902 1.3276 1.3902 1.3277 1.3927 1.3226 1.3928 1.3225 1.3174 1.3991 1.3991 1.3902 1.3276 1.3902 1.3276 1.3927 1.3225 1.3928 1.3225 1.3173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 14 3 4 4 5 20 20 6 24 24 7 21 21 7 23 23 6 22 22 9 10 10 11 30 30 12 34 34 13 31 31 13 33 33 12 32 32 15 16 16 17 25 25 18 29 29 19 26 26 19 28 28 18 27 27 119.9578 120.051 119.9913 121.864 121.8462 116.2897 122.6145 120.2825 117.0913 122.6165 120.2936 117.078 119.1906 120.8846 119.9247 119.187 120.8835 119.9294 120.0943 119.9512 119.9544 121.8591 121.844 116.2969 122.6093 120.2872 117.0915 122.6145 120.2808 117.0928 119.1937 120.8787 119.9276 119.1867 120.8774 119.9359 120.0916 119.9515 119.957 121.8645 121.8597 116.2757 122.6251 120.2985 117.0642 122.6156 120.3089 117.064 119.1873 120.876 119.9366 119.1945 120.8846 119.9209 120.0941 119.954 119.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 14 2 2 14 14 2 2 8 8 1 1 4 4 1 1 3 3 2 2 20 20 2 2 24 24 3 3 21 21 4 4 23 23 1 1 10 10 1 1 9 9 8 8 30 30 8 8 34 34 9 9 31 31 10 10 33 33 1 1 16 16 1 1 15 15 14 14 25 25 14 14 29 29 15 15 26 26 16 16 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 8 8 8 8 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 4 3 4 9 10 9 10 15 16 15 16 5 20 5 20 6 24 6 24 7 21 7 21 7 23 7 23 6 22 6 22 5 22 5 22 11 30 11 30 12 34 12 34 13 31 13 31 13 33 13 33 12 32 12 32 11 32 11 32 17 25 17 25 18 29 18 29 19 26 19 26 19 28 19 28 18 27 18 27 17 27 17 140.8402 -39.1151 -39.1869 140.8579 140.4841 -39.4595 -39.4889 140.5675 -38.9294 141.1325 141.0436 -38.8946 -179.5594 -0.84 0.3982 179.1176 -179.6192 -0.9088 0.4232 179.1336 -0.7987 179.2059 -179.5566 0.4481 -0.8216 179.1845 -179.5711 0.4351 0.3805 -179.6113 -179.6241 0.3841 0.3999 -179.6083 -179.6062 0.3856 -179.5056 -0.8035 0.4409 179.1431 -179.6681 -0.957 0.3853 179.0964 -0.8289 179.1639 -179.5701 0.4228 -0.801 179.1945 -179.5508 0.4447 0.391 -179.5998 -179.6019 0.4073 0.394 -179.6152 -179.6016 0.3893 -179.495 -0.803 0.4465 179.1384 -179.6642 -0.9343 0.3943 179.1242 -0.8367 179.1794 -179.5685 0.4477 -0.8219 179.1875 -179.5906 0.4188 0.3866 -179.5994 -179.6293 0.3847 0.4122 -179.6018 -179.5971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 511.97964799999966 AuxInfo=1/0/N:2,8,14,3,4,9,10,15,16,5,6,11,12,17,18,7,13,19,1,20,24,30,34,25,29,21,23,31,33,26,28,22,32,27/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21,22,23,24,25)(26,27,28,29,30,31)(32,33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3FFFFFFFFFFFFFFF/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s17s18;s3;s5;s7;s6;s4;s15;s17;s19;s18;s16;s9;s11;s13;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.572179 0.000000 2.602169 1.399982 0.000000 2.602525 1.400090 2.371590 0.000000 3.896787 2.450580 1.389434 2.765603 0.000000 3.897027 2.450668 2.765727 1.389354 2.411308 0.000000 4.401276 2.829099 2.398484 2.398378 1.391896 1.391925 0.000000 1.572472 2.723315 3.949978 3.188830 5.121420 4.552989 5.362416 0.000000 2.602302 3.949532 5.170958 4.367623 6.389550 5.748460 6.628107 1.399967 0.000000 2.602676 3.190069 4.368770 3.277170 5.324306 4.464049 5.359807 1.399988 2.371634 0.000000 3.897013 5.121501 6.389933 5.323635 7.543411 6.650940 7.651362 2.450597 1.389465 2.765802 0.000000 3.897252 4.554715 5.749894 4.465313 6.652181 5.567606 6.570000 2.450574 2.765720 1.389480 2.411413 0.000000 4.401564 5.363627 6.629182 5.360700 7.652260 6.569985 7.622411 2.829092 2.398543 2.398582 1.392009 1.391971 0.000000 1.572441 2.723667 3.189150 3.951327 4.554323 5.123451 5.364564 2.723261 3.189383 3.949332 4.553882 5.121011 5.362772 0.000000 2.602328 3.190350 3.278300 4.370875 4.467738 5.328446 5.364972 3.949552 4.367016 5.171086 5.747992 6.389531 6.627898 1.400024 0.000000 2.602419 3.949729 4.367420 5.171681 5.748572 6.390366 6.628690 3.189038 3.278296 4.366210 4.465909 5.322213 5.359820 1.399938 2.371829 0.000000 3.896850 4.554742 4.465983 5.751883 5.571100 6.656390 6.575281 5.121234 5.323347 6.389324 6.650894 7.542752 7.651062 2.450420 1.389365 2.765844 0.000000 3.896942 5.121638 5.323646 6.390887 6.651784 7.544945 7.652954 4.553572 4.466087 5.747139 5.569207 6.649691 6.569662 2.450388 2.765839 1.389408 2.411495 0.000000 4.401105 5.363467 5.360756 6.630512 6.571964 7.655074 7.625786 5.362604 5.360541 6.627160 6.570367 7.650291 7.621696 2.828664 2.398359 2.398377 1.391935 1.391919 0.000000 2.913864 2.367038 1.326899 3.601456 2.311629 4.091618 3.585528 4.364361 5.457782 4.955756 6.738324 6.329123 7.105869 2.870139 2.825481 3.810185 3.738884 4.531368 4.498435 0.000000 4.959347 3.651715 2.358391 4.087301 1.321716 3.616433 2.349917 6.267528 7.523435 6.490432 8.713403 7.824424 8.841008 5.346883 5.077925 6.437346 5.956516 7.159615 6.944668 2.662756 0.000000 5.717569 4.145394 3.602073 3.601678 2.345679 2.345245 1.316295 6.643636 7.910050 6.542909 8.889894 7.684049 8.786245 6.646496 6.549905 7.910965 7.691689 8.892335 8.791398 4.657164 2.710251 0.000000 4.960006 3.652013 4.087420 2.358644 3.616246 1.321713 2.349669 5.346171 6.437958 5.074636 7.159441 5.953326 6.943189 6.270067 6.495170 7.524745 7.829475 8.715522 8.844624 5.413219 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0.234124 0.123073 -0.098783 0.165253 0.165414 0.234124 0.234114 0.123068 -0.180941 -0.174194 -0.165483 -0.174161 -0.180947 -0.181056 -0.174237 -0.165588 -0.174210 -0.181034 -0.181062 -0.174125 -0.165645 -0.174194 -0.181089 -0.00000 -24.86371 -24.86368 -24.86363 -24.86362 -24.86318 -24.86316 -24.86314 -24.86312 -24.86311 -24.86309 -10.43231 -10.43223 -10.43213 -10.42786 -10.42783 -10.42777 -10.42774 -10.42768 -10.42765 -10.42093 -10.42091 -10.42089 -10.42086 -10.42085 -10.42083 -10.33427 -10.33419 -10.33413 -6.92471 -1.37100 -1.37086 -1.37078 -1.36185 -1.36178 -1.36114 -1.35778 -1.35663 -1.35656 -1.34629 -1.34622 -1.34561 -1.34321 -1.34272 -1.34267 -1.00898 -1.00697 -1.00692 -0.90334 -0.88644 -0.88638 -0.88261 -0.88220 -0.88215 -0.79286 -0.77578 -0.77572 -0.76786 -0.76763 -0.76760 -0.70931 -0.70641 -0.70640 -0.70267 -0.70267 -0.70020 -0.69146 -0.68192 -0.68186 -0.65317 -0.65311 -0.65289 -0.65267 -0.64902 -0.64896 -0.63727 -0.63720 -0.63510 -0.62600 -0.62590 -0.62226 -0.61540 -0.61025 -0.60499 -0.60497 -0.59681 -0.59675 -0.58988 -0.57804 -0.57358 -0.57356 -0.57029 -0.57025 -0.56917 -0.55018 -0.55016 -0.54793 -0.54698 -0.54694 -0.54585 -0.53974 -0.53965 -0.51661 -0.51528 -0.51525 -0.50444 -0.48456 -0.48452 -0.48391 -0.47440 -0.47423 -0.46180 -0.44587 -0.44578 -0.36983 -0.35076 -0.35073 -0.34440 -0.34432 -0.34058 -0.04933 0.02666 0.02671 0.04076 0.04426 0.04439 0.08444 0.09266 0.09268 0.10340 0.16675 0.16688 0.18970 0.19523 0.21231 0.21238 0.22446 0.22927 0.22928 0.24889 0.29637 0.30269 0.30276 0.30529 0.30791 0.30799 0.31204 0.31212 0.33389 0.33986 0.33999 0.34430 0.34930 0.34941 0.38123 0.39563 0.39574 0.40325 0.40355 0.40519 0.43387 0.44989 0.46745 0.47396 0.47403 0.48766 0.48769 0.50631 0.50638 0.51076 0.52479 0.52501 0.53395 0.54023 0.55380 0.55400 0.56207 0.56209 0.57379 0.58093 0.58094 0.59689 0.59696 0.59854 0.60417 0.61671 0.61674 0.62650 0.62841 0.62866 0.64665 0.66858 0.68139 0.68142 0.69078 0.69082 0.70385 0.70397 0.70989 0.73276 0.73336 0.73376 0.75626 0.76195 0.76600 0.76613 0.76961 0.77622 0.77631 0.79744 0.79995 0.80000 0.80367 0.81437 0.81442 0.84439 0.84471 0.86275 0.86873 0.86880 0.89002 0.89530 0.90779 0.90787 0.91590 0.92582 0.92609 0.94229 0.94253 0.97352 0.98740 0.98778 1.00905 1.05353 1.05389 1.06230 1.09987 1.14293 1.14321 1.18630 1.18638 1.19585 1.21472 1.21531 1.22497 1.22506 1.23707 1.24422 1.24439 1.25011 1.26171 1.27358 1.28145 1.28148 1.28574 1.28660 1.29047 1.29081 1.29661 1.29673 1.30236 1.31542 1.31583 1.31811 1.33270 1.36712 1.36749 1.37688 1.37716 1.38786 1.38795 1.42242 1.45115 1.47872 1.48116 1.48161 1.49323 1.49325 1.49450 1.51277 1.51354 1.51902 1.52444 1.52445 1.53074 1.53081 1.53613 1.54505 1.54552 1.55745 1.55751 1.56890 1.56891 1.57450 1.57502 1.57894 1.57957 1.59791 1.60753 1.60761 1.62535 1.63021 1.63032 1.68074 1.68157 1.69823 1.73888 1.73935 1.76905 1.77734 1.77747 1.78678 1.79344 1.80709 1.80785 1.81498 1.81535 1.84080 1.84123 1.90707 1.90830 1.90833 1.92456 1.94953 1.94955 1.98423 1.98990 1.98997 1.99363 2.00118 2.00447 2.00468 2.03476 2.03480 2.03828 2.03835 2.05605 2.05607 2.05765 2.07828 2.08550 2.09345 2.09603 2.09605 2.09748 2.10032 2.11306 2.11322 2.12077 2.12157 2.14020 2.14106 2.18920 2.22342 2.22368 2.24825 2.26166 2.26178 2.27236 2.27249 2.28866 2.29033 2.32748 2.34015 2.34022 2.36927 2.36972 2.47340 2.47343 2.47599 2.48419 2.48635 2.48636 2.52819 2.54768 2.54805 2.57235 2.57782 2.57792 2.57882 2.59867 2.59889 2.63155 2.63244 2.63700 2.65975 2.67172 2.67647 2.67653 2.69880 2.69885 2.73037 2.90204 2.90228 3.09389 3.10628 3.10637 3.11513 3.11558 3.11563 3.12313 3.12499 3.12501 3.13145 3.13146 3.13388 3.13971 3.13978 3.14070 3.14191 3.14198 3.16481 3.16482 3.16502 3.16857 3.18588 3.19038 3.19041 3.19416 3.20174 3.20185 3.20658 3.22548 3.22573 3.31683 3.32005 3.32060 3.32063 3.33039 3.33041 3.33468 3.33640 3.33655 3.35753 3.36450 3.36454 3.37588 3.38208 3.38213 3.41507 3.41512 3.41752 3.45635 3.46050 3.46068 3.48351 3.48722 3.48725 3.54893 3.55827 3.55837 3.62854 3.63438 3.63449 3.82254 3.83745 3.83747 3.84964 3.85318 3.85320 3.86302 3.86302 3.86312 3.91786 3.92129 3.92137 3.96236 3.96243 3.96819 4.11034 4.11579 4.11584 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 B C C C C C C C C C C C C C C C C C C F F F F F F F F F F F F F F F 0.174986 -0.122669 0.177109 0.177214 0.229555 0.229564 0.128798 -0.123558 0.177211 0.177100 0.229382 0.229554 0.128678 -0.122186 0.177022 0.177171 0.229685 0.229639 0.128759 -0.180806 -0.174714 -0.166622 -0.174679 -0.180813 -0.180760 -0.174660 -0.166552 -0.174669 -0.180757 -0.180886 -0.174716 -0.166748 -0.174712 -0.180919 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0022 0.0167 -0.0006 0.0169 -191.1879 -191.2831 -181.4546 0.0417 0.0186 -0.0071 -3.2127 -3.3079 6.5206 0.0417 0.0186 -0.0071 7.2629 12.9693 -0.0049 -7.2549 -12.8545 0.0226 0.0590 0.2242 0.0249 -0.0147 -7602.4479 -7600.2195 -1151.5110 -1.0110 -93.4512 -0.5865 52.4871 -1.0540 0.3495 -2532.9629 -1427.3217 -1427.1157 -51.9512 91.4947 -0.1982 0 -2205.9766899 5.62E-9 5.072E-6 -2.3885558,-2.4593246,4.8478804,0.0310137,0.0137956,-0.0052983 C01 [X(C18B1F15)] 0.0008617 0.0065843 -0.0002433 0.000010950 0.000019528 0.000001645 -0.000004534 -0.000010445 -0.000005302 -0.000006633 0.000003208 0.000006724 0.000006270 -0.000006700 0.000001510 0.000004702 0.000001159 0.000004731 -0.000007175 0.000006791 0.000004014 0.000002353 -0.000005387 -0.000001923 -0.000003711 -0.000016488 0.000001586 -0.000004285 -0.000002503 -0.000000413 0.000001958 0.000007400 -0.000002365 -0.000002358 -0.000001002 -0.000000959 0.000005741 -0.000005299 -0.000003507 -0.000003179 0.000006567 0.000000980 -0.000012954 -0.000013815 -0.000000294 -0.000001908 0.000007563 -0.000006986 0.000007548 -0.000008738 0.000004518 -0.000000609 0.000001508 -0.000003230 0.000002891 0.000000270 -0.000000014 0.000002216 0.000001645 -0.000000449 -0.000001687 -0.000001152 0.000001429 0.000001290 -0.000001222 0.000001209 -0.000001195 0.000000981 0.000003608 0.000001152 -0.000000016 0.000002893 -0.000001393 0.000004570 0.000002661 0.000009648 0.000002140 0.000001299 -0.000001347 -0.000001950 0.000000989 -0.000002988 -0.000003106 -0.000001497 -0.000001534 -0.000000936 -0.000003354 0.000003461 0.000009618 -0.000003359 -0.000002297 0.000004908 -0.000001421 -0.000001181 0.000000775 -0.000001541 0.000000628 -0.000005466 -0.000001785 -0.000000081 0.000001087 -0.000000365 0.000000247 0.000004506 -0.000001031 511.97964799999966 AuxInfo=1/0/N:2,8,14,3,4,9,10,15,16,5,6,11,12,17,18,7,13,19,1,20,24,30,34,25,29,21,23,31,33,26,28,22,32,27/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21,22,23,24,25)(26,27,28,29,30,31)(32,33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3FFFFFFFFFFFFFFF/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s17s18;s3;s5;s7;s6;s4;s15;s17;s19;s18;s16;s9;s11;s13;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 RwB97XD def2SVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPP 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 0 511.97964799999966 AuxInfo=1/0/N:2,8,14,3,4,9,10,15,16,5,6,11,12,17,18,7,13,19,1,20,24,30,34,25,29,21,23,31,33,26,28,22,32,27/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)(20,21,22,23,24,25)(26,27,28,29,30,31)(32,33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34BC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3FFFFFFFFFFFFFFF/rB:s1;s2;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s14;s14;s15;s16;s17s18;s3;s5;s7;s6;s4;s15;s17;s19;s18;s16;s9;s11;s13;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 2 8 14 3 4 5 20 6 24 7 21 7 23 22 9 10 11 30 12 34 13 31 13 33 32 15 16 17 25 18 29 19 26 19 28 27 1.5706 1.5707 1.5706 1.399 1.399 1.3902 1.3276 1.3902 1.3276 1.3928 1.3226 1.3928 1.3226 1.3174 1.3988 1.3989 1.3902 1.3276 1.3902 1.3277 1.3927 1.3226 1.3928 1.3225 1.3174 1.3991 1.3991 1.3902 1.3276 1.3902 1.3276 1.3927 1.3225 1.3928 1.3225 1.3173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 14 3 4 4 5 20 20 6 24 24 7 21 21 7 23 23 6 22 22 9 10 10 11 30 30 12 34 34 13 31 31 13 33 33 12 32 32 15 16 16 17 25 25 18 29 29 19 26 26 19 28 28 18 27 27 119.9578 120.051 119.9913 121.864 121.8462 116.2897 122.6145 120.2825 117.0913 122.6165 120.2936 117.078 119.1906 120.8846 119.9247 119.187 120.8835 119.9294 120.0943 119.9512 119.9544 121.8591 121.844 116.2969 122.6093 120.2872 117.0915 122.6145 120.2808 117.0928 119.1937 120.8787 119.9276 119.1867 120.8774 119.9359 120.0916 119.9515 119.957 121.8645 121.8597 116.2757 122.6251 120.2985 117.0642 122.6156 120.3089 117.064 119.1873 120.876 119.9366 119.1945 120.8846 119.9209 120.0941 119.954 119.9519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 14 14 2 2 14 14 2 2 8 8 1 1 4 4 1 1 3 3 2 2 20 20 2 2 24 24 3 3 21 21 4 4 23 23 1 1 10 10 1 1 9 9 8 8 30 30 8 8 34 34 9 9 31 31 10 10 33 33 1 1 16 16 1 1 15 15 14 14 25 25 14 14 29 29 15 15 26 26 16 16 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 8 8 8 8 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 4 3 4 9 10 9 10 15 16 15 16 5 20 5 20 6 24 6 24 7 21 7 21 7 23 7 23 6 22 6 22 5 22 5 22 11 30 11 30 12 34 12 34 13 31 13 31 13 33 13 33 12 32 12 32 11 32 11 32 17 25 17 25 18 29 18 29 19 26 19 26 19 28 19 28 18 27 18 27 17 27 17 27 140.8402 -39.1151 -39.1869 140.8579 140.4841 -39.4595 -39.4889 140.5675 -38.9294 141.1325 141.0436 -38.8946 -179.5594 -0.84 0.3982 179.1176 -179.6192 -0.9088 0.4232 179.1336 -0.7987 179.2059 -179.5566 0.4481 -0.8216 179.1845 -179.5711 0.4351 0.3805 -179.6113 -179.6241 0.3841 0.3999 -179.6083 -179.6062 0.3856 -179.5056 -0.8035 0.4409 179.1431 -179.6681 -0.957 0.3853 179.0964 -0.8289 179.1639 -179.5701 0.4228 -0.801 179.1945 -179.5508 0.4447 0.391 -179.5998 -179.6019 0.4073 0.394 -179.6152 -179.6016 0.3893 -179.495 -0.803 0.4465 179.1384 -179.6642 -0.9343 0.3943 179.1242 -0.8367 179.1794 -179.5685 0.4477 -0.8219 179.1875 -179.5906 0.4188 0.3866 -179.5994 -179.6293 0.3847 0.4122 -179.6018 -179.5971 0.3889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00340 0.00407 0.01103 0.01135 0.01143 0.01151 0.01238 0.01271 0.01647 0.02005 0.02017 0.02034 0.02281 0.02382 0.02390 0.02410 0.02633 0.02639 0.02641 0.02678 0.02686 0.02691 0.03097 0.03106 0.03109 0.03323 0.03334 0.03342 0.03451 0.03456 0.03482 0.14047 0.14117 0.14579 0.14622 0.14636 0.16798 0.16856 0.16976 0.17062 0.18021 0.18030 0.18129 0.18379 0.18439 0.19744 0.20691 0.20791 0.21498 0.21507 0.21568 0.21811 0.21948 0.22007 0.23380 0.23485 0.23538 0.24549 0.24567 0.24645 0.28754 0.29030 0.29405 0.34309 0.36987 0.37081 0.39038 0.39336 0.39486 0.40669 0.41278 0.41501 0.45509 0.45512 0.45661 0.47908 0.47968 0.47981 0.48051 0.48063 0.48077 0.49240 0.49419 0.49452 0.49999 0.50184 0.50195 0.50994 0.51142 0.51209 0.51332 0.51345 0.51374 0.56212 0.56220 0.56433 Angle between quadratic step and forces= 70.99 degrees. 1 2 0.00043330 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.96798 2.96829 2.96805 2.64364 2.64366 2.62702 2.50882 2.62708 2.50876 2.63197 2.49927 2.63194 2.49926 2.48943 2.64343 2.64346 2.62708 2.50885 2.62709 2.50891 2.63185 2.49928 2.63194 2.49926 2.48957 2.64391 2.64393 2.62702 2.50873 2.62709 2.50876 2.63191 2.49926 2.63192 2.49925 2.48941 2.09366 2.09528 2.09424 2.12693 2.12662 2.02964 2.14003 2.09933 2.04363 2.14006 2.09952 2.04340 2.08027 2.10983 2.09308 2.08021 2.10982 2.09316 2.09604 2.09354 2.09360 2.12684 2.12658 2.02976 2.13994 2.09941 2.04363 2.14003 2.09930 2.04366 2.08032 2.10973 2.09313 2.08020 2.10971 2.09328 2.09599 2.09355 2.09364 2.12694 2.12685 2.02939 2.14021 2.09960 2.04316 2.14005 2.09979 2.04315 2.08021 2.10968 2.09329 2.08034 2.10983 2.09301 2.09604 2.09359 2.09356 2.45812 -0.68269 -0.68394 2.45843 2.45191 -0.68870 -0.68921 2.45337 -0.67945 2.46323 2.46167 -0.67884 -3.13390 -0.01466 0.00695 3.12619 -3.13495 -0.01586 0.00739 3.12647 -0.01394 3.12773 -3.13385 0.00782 -0.01434 3.12736 -3.13411 0.00759 0.00664 -3.13481 -3.13503 0.00670 0.00698 -3.13476 -3.13472 0.00673 -3.13296 -0.01402 0.00770 3.12664 -3.13580 -0.01670 0.00673 3.12582 -0.01447 3.12700 -3.13409 0.00738 -0.01398 3.12753 -3.13375 0.00776 0.00682 -3.13461 -3.13464 0.00711 0.00688 -3.13488 -3.13464 0.00679 -3.13278 -0.01402 0.00779 3.12656 -3.13573 -0.01631 0.00688 3.12631 -0.01460 3.12727 -3.13406 0.00781 -0.01435 3.12741 -3.13445 0.00731 0.00675 -3.13460 -3.13512 0.00671 0.00719 -3.13464 -3.13456 0.00679 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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00007 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00003 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00000 -0.00003 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00019 0.00015 0.00004 -0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00042 -0.00022 -0.00042 -0.00023 -0.00037 -0.00028 -0.00037 -0.00028 0.00011 0.00018 0.00011 0.00017 0.00017 0.00017 -0.00001 -0.00002 -0.00017 -0.00019 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00008 0.00009 -0.00001 -0.00001 -0.00008 -0.00007 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00005 0.00002 -0.00001 -0.00004 -0.00005 -0.00009 0.00001 -0.00003 -0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00007 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00003 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00000 -0.00003 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00019 0.00015 0.00004 -0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00042 -0.00022 -0.00042 -0.00023 -0.00037 -0.00028 -0.00037 -0.00028 0.00011 0.00018 0.00011 0.00017 0.00017 0.00017 -0.00001 -0.00002 -0.00017 -0.00019 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00008 0.00009 -0.00001 -0.00001 -0.00008 -0.00007 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00005 0.00002 -0.00001 -0.00004 -0.00005 -0.00009 0.00001 -0.00003 -0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 2.96799 2.96833 2.96798 2.64364 2.64364 2.62700 2.50882 2.62710 2.50875 2.63199 2.49927 2.63193 2.49926 2.48944 2.64340 2.64343 2.62707 2.50886 2.62710 2.50892 2.63186 2.49928 2.63193 2.49926 2.48959 2.64394 2.64396 2.62701 2.50871 2.62709 2.50873 2.63191 2.49925 2.63192 2.49924 2.48939 2.09347 2.09543 2.09428 2.12692 2.12660 2.02966 2.14002 2.09930 2.04366 2.14005 2.09952 2.04341 2.08026 2.10984 2.09308 2.08021 2.10980 2.09318 2.09605 2.09353 2.09360 2.12683 2.12655 2.02980 2.13992 2.09937 2.04368 2.14001 2.09928 2.04369 2.08031 2.10974 2.09313 2.08020 2.10970 2.09329 2.09600 2.09354 2.09364 2.12695 2.12686 2.02937 2.14022 2.09962 2.04313 2.14005 2.09980 2.04313 2.08022 2.10967 2.09329 2.08035 2.10982 2.09302 2.09603 2.09359 2.09356 2.45771 -0.68291 -0.68436 2.45821 2.45154 -0.68898 -0.68958 2.45309 -0.67933 2.46340 2.46179 -0.67866 -3.13373 -0.01449 0.00694 3.12618 -3.13512 -0.01605 0.00740 3.12647 -0.01393 3.12773 -3.13384 0.00783 -0.01436 3.12736 -3.13411 0.00761 0.00663 -3.13482 -3.13504 0.00670 0.00700 -3.13474 -3.13472 0.00673 -3.13288 -0.01394 0.00769 3.12663 -3.13588 -0.01677 0.00674 3.12585 -0.01447 3.12700 -3.13409 0.00738 -0.01400 3.12753 -3.13377 0.00776 0.00683 -3.13461 -3.13465 0.00710 0.00688 -3.13486 -3.13465 0.00679 -3.13273 -0.01400 0.00778 3.12651 -3.13578 -0.01639 0.00690 3.12628 -0.01460 3.12727 -3.13403 0.00785 -0.01435 3.12740 -3.13441 0.00734 0.00676 -3.13460 -3.13512 0.00671 0.00719 -3.13465 -3.13456 0.00679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001483 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.040038e-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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 2 8 14 3 4 5 20 6 24 7 21 7 23 22 9 10 11 30 12 34 13 31 13 33 32 15 16 17 25 18 29 19 26 19 28 27 1.5706 1.5707 1.5706 1.399 1.399 1.3902 1.3276 1.3902 1.3276 1.3928 1.3226 1.3928 1.3226 1.3174 1.3988 1.3989 1.3902 1.3276 1.3902 1.3277 1.3927 1.3226 1.3928 1.3225 1.3174 1.3991 1.3991 1.3902 1.3276 1.3902 1.3276 1.3927 1.3225 1.3928 1.3225 1.3173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 14 14 3 4 4 5 20 20 6 24 24 7 21 21 7 23 23 6 22 22 9 10 10 11 30 30 12 34 34 13 31 31 13 33 33 12 32 32 15 16 16 17 25 25 18 29 29 19 26 26 19 28 28 18 27 27 119.9578 120.051 119.9913 121.864 121.8462 116.2897 122.6145 120.2825 117.0913 122.6165 120.2936 117.078 119.1906 120.8846 119.9247 119.187 120.8835 119.9294 120.0943 119.9512 119.9544 121.8591 121.844 116.2969 122.6093 120.2872 117.0915 122.6145 120.2808 117.0928 119.1937 120.8787 119.9276 119.1867 120.8774 119.9359 120.0916 119.9515 119.957 121.8645 121.8597 116.2757 122.6251 120.2985 117.0642 122.6156 120.3089 117.064 119.1873 120.876 119.9366 119.1945 120.8846 119.9209 120.0941 119.954 119.9519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 14 2 2 14 14 2 2 8 8 1 1 4 4 1 1 3 3 2 2 20 20 2 2 24 24 3 3 21 21 4 4 23 23 1 1 10 10 1 1 9 9 8 8 30 30 8 8 34 34 9 9 31 31 10 10 33 33 1 1 16 16 1 1 15 15 14 14 25 25 14 14 29 29 15 15 26 26 16 16 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 8 8 8 8 14 14 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 4 3 4 9 10 9 10 15 16 15 16 5 20 5 20 6 24 6 24 7 21 7 21 7 23 7 23 6 22 6 22 5 22 5 22 11 30 11 30 12 34 12 34 13 31 13 31 13 33 13 33 12 32 12 32 11 32 11 32 17 25 17 25 18 29 18 29 19 26 19 26 19 28 19 28 18 27 18 27 17 27 17 140.8402 -39.1151 -39.1869 140.8579 140.4841 -39.4595 -39.4889 140.5675 -38.9294 141.1325 141.0436 -38.8946 -179.5594 -0.84 0.3982 179.1176 -179.6192 -0.9088 0.4232 179.1336 -0.7987 179.2059 -179.5566 0.4481 -0.8216 179.1845 -179.5711 0.4351 0.3805 -179.6113 -179.6241 0.3841 0.3999 -179.6083 -179.6062 0.3856 -179.5056 -0.8035 0.4409 179.1431 -179.6681 -0.957 0.3853 179.0964 -0.8289 179.1639 -179.5701 0.4228 -0.801 179.1945 -179.5508 0.4447 0.391 -179.5998 -179.6019 0.4073 0.394 -179.6152 -179.6016 0.3893 -179.495 -0.803 0.4465 179.1384 -179.6642 -0.9343 0.3943 179.1242 -0.8367 179.1794 -179.5685 0.4477 -0.8219 179.1875 -179.5906 0.4188 0.3866 -179.5994 -179.6293 0.3847 0.4122 -179.6018 -179.5971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVPP (5D, 7F) 34 34 34 1.00e+00 60 F 0.000000 1.570588 0.000000 2.596847 1.398952 0.000000 2.596635 1.398966 2.376510 0.000000 3.890862 2.446630 1.390157 2.769109 0.000000 3.890771 2.446695 2.769176 1.390192 2.413498 0.000000 4.394340 2.823752 2.400208 2.400177 1.392781 1.392763 0.000000 1.570749 2.719898 3.916724 3.212788 5.093081 4.568597 5.354204 0.000000 2.596833 3.914935 5.143623 4.300970 6.349746 5.678966 6.569944 1.398841 0.000000 2.596661 3.214662 4.305381 3.425957 5.285873 4.594330 5.402945 1.398861 2.376420 0.000000 3.890878 5.091488 6.350549 5.280766 7.494061 6.600240 7.597041 2.446500 1.390189 2.769014 0.000000 3.890817 4.569760 5.683300 4.592722 6.605237 5.687402 6.603625 2.446584 2.769133 1.390196 2.413408 0.000000 4.394400 5.353900 6.572648 5.399115 7.599621 6.600599 7.607852 2.823652 2.400216 2.400178 1.392715 1.392764 0.000000 1.570626 2.721069 3.215406 3.917549 4.571393 5.094650 5.356597 2.720391 3.215833 3.915596 4.571524 5.092933 5.355743 0.000000 2.597010 3.214085 3.423516 4.306938 4.592624 5.287379 5.403113 3.918172 4.308724 5.144308 5.686996 6.352202 6.575531 1.399094 0.000000 2.596959 3.919037 4.310333 5.145207 5.688736 6.353424 6.577108 3.212648 3.425073 4.302488 4.593453 5.283333 5.401283 1.399106 2.376570 0.000000 3.891084 4.570715 4.594105 5.685421 5.689814 6.608273 6.606845 5.094344 5.288792 6.350762 6.609059 7.496292 7.603004 2.446878 1.390157 2.769239 0.000000 3.891029 5.095927 5.291249 6.352733 6.611990 7.498859 7.605991 4.568669 4.593975 5.680637 5.688865 6.603295 6.603507 2.446812 2.769063 1.390196 2.413458 0.000000 4.394591 5.357019 5.406252 6.575029 6.609213 7.604119 7.615101 5.354894 5.404311 6.571366 6.606481 7.599866 7.611239 2.823966 2.400138 2.400265 1.392748 1.392754 0.000000 2.903653 2.364894 1.327612 3.603979 2.318639 4.096036 3.591674 4.301584 5.444748 4.802430 6.696093 6.174681 7.001602 2.933620 3.109062 3.735291 4.006952 4.507382 4.620478 0.000000 4.955725 3.649810 2.359917 4.091632 1.322558 3.618828 2.350923 6.228053 7.492780 6.406248 8.663041 7.728850 8.761828 5.383154 5.269339 6.371236 6.154264 7.124544 7.025798 2.674074 0.000000 5.711691 4.141104 3.604269 3.604281 2.346770 2.346792 1.317351 6.636709 7.848988 6.591302 8.831903 7.724363 8.772974 6.639274 6.591554 7.856792 7.728036 8.841940 8.781218 4.665209 2.710275 0.000000 4.955520 3.649847 4.091691 2.359928 3.618860 1.322551 2.350957 5.379904 6.358896 5.272167 7.109314 6.151934 7.014882 6.229235 6.408621 7.494751 7.732195 8.666041 8.765400 5.418491 4.701451 2.710410 0.000000 2.903495 2.365009 3.604026 1.327578 4.095929 2.318477 3.591514 2.930788 3.722261 3.114401 4.492883 4.007025 4.611586 4.301510 4.805534 5.442315 6.176776 6.693868 7.001295 4.724000 5.418391 4.665069 2.673796 0.000000 2.904134 2.930776 3.106122 3.730394 4.001610 4.500891 4.613704 4.304009 4.807537 5.445396 6.179604 6.697527 7.004857 2.365166 1.327563 3.604158 2.318262 4.095860 3.591346 3.198756 4.741998 5.715277 5.538346 4.304649 0.000000 4.955758 5.381596 5.269747 6.366635 6.152606 7.118909 7.021348 6.229483 6.409925 7.493497 7.733365 8.665012 8.765408 3.649948 2.359808 4.091754 1.322549 3.618876 2.351028 4.746707 6.486911 8.015090 8.181272 6.900408 2.673321 0.000000 5.711929 6.639760 6.595052 7.854560 7.730856 8.839914 8.781358 6.637347 6.592568 7.850490 7.727328 8.834966 8.776628 4.141304 3.604223 3.604309 2.346762 2.346744 1.317338 5.722668 8.020386 9.898177 10.001402 8.289063 4.664828 2.710523 0.000000 4.955869 6.231167 6.413336 7.494918 7.737299 8.667252 8.768757 5.379640 5.270602 6.360977 6.152522 7.112970 7.017843 3.649981 4.091572 2.359940 3.618748 1.322545 2.350843 5.545285 8.188585 10.005175 9.836052 7.785176 5.418305 4.701441 2.710171 0.000000 2.904278 4.304417 4.809944 5.444501 6.181887 6.697152 7.005844 2.929949 3.110769 3.724557 4.005395 4.496015 4.612957 2.365311 3.604242 1.327577 4.096047 2.318305 3.591450 4.309110 6.906572 8.294047 7.787899 5.618026 4.724506 5.418500 4.664855 2.673531 0.000000 2.903625 4.298585 5.442587 4.797308 6.692604 6.168766 6.996471 2.364865 1.327626 3.603914 2.318681 4.096007 3.591675 2.935743 3.733518 3.114864 4.505097 4.010591 4.620384 5.621979 7.785894 8.283855 6.889843 4.291555 4.304854 5.541058 5.721989 4.752300 3.208712 0.000000 4.955662 6.225546 7.492481 6.399842 8.661433 7.721890 8.757229 3.649645 2.359880 4.091540 1.322563 3.618783 2.350904 5.383965 6.369206 5.272206 7.121312 6.155158 7.023660 7.788775 9.832750 9.992043 8.168065 5.526377 6.903070 8.183627 8.017302 6.489597 4.749051 2.674000 0.000000 5.711823 6.636432 7.851986 6.587192 8.834823 7.720957 8.772967 4.141075 3.604343 3.604371 2.346777 2.346885 1.317423 6.638482 7.855143 6.589772 8.838684 7.724506 8.777000 8.289590 9.997326 9.888404 8.007490 5.712907 8.293003 10.001443 9.892866 8.011288 5.714683 4.665260 2.710310 0.000000 4.955479 5.381897 6.364501 5.271779 7.116410 6.153816 7.020235 3.649688 4.091645 2.359859 3.618825 1.322549 2.351033 6.226937 7.493558 6.403150 8.663363 7.725803 8.760390 6.896707 8.177538 8.013692 6.489676 4.751880 7.789005 9.834094 9.995589 8.173219 5.531087 5.418461 4.701505 2.710626 0.000000 2.903213 2.934943 3.728930 3.118503 4.501650 4.013730 4.620245 2.364836 3.603893 1.327660 4.095923 2.318733 3.591714 4.298406 5.441560 4.798777 6.692077 6.170189 6.996974 4.297127 5.536026 5.722120 4.757729 3.216298 5.620236 7.784642 8.284453 6.892211 4.294990 4.723828 5.418391 4.665415 2.674019 0.000000 0.1178475 0.1177886 0.0684775 1 -2205.97668995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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= 4.36D-14 1.00D-09 XBig12= 1.26D+02 4.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.36D-14 1.00D-09 XBig12= 1.15D+01 8.83D-01. 102 vectors produced by pass 2 Test12= 4.36D-14 1.00D-09 XBig12= 3.23D-01 1.10D-01. 102 vectors produced by pass 3 Test12= 4.36D-14 1.00D-09 XBig12= 9.24D-03 1.63D-02. 102 vectors produced by pass 4 Test12= 4.36D-14 1.00D-09 XBig12= 1.24D-04 9.96D-04. 102 vectors produced by pass 5 Test12= 4.36D-14 1.00D-09 XBig12= 9.45D-07 1.23D-04. 102 vectors produced by pass 6 Test12= 4.36D-14 1.00D-09 XBig12= 6.37D-09 8.82D-06. 70 vectors produced by pass 7 Test12= 4.36D-14 1.00D-09 XBig12= 4.14D-11 6.06D-07. 10 vectors produced by pass 8 Test12= 4.36D-14 1.00D-09 XBig12= 2.35D-13 4.46D-08. 3 vectors produced by pass 9 Test12= 4.36D-14 1.00D-09 XBig12= 2.19D-15 3.18D-09. 2 vectors produced by pass 10 Test12= 4.36D-14 1.00D-09 XBig12= 1.30D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 799 with 105 vectors. Isotropic polarizability for W= 0.000000 251.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT16616.800S 2023-03-23T19:58:53.000 -24.86371 -24.86368 -24.86363 -24.86362 -24.86318 -24.86316 -24.86314 -24.86312 -24.86311 -24.86309 -10.43231 -10.43223 -10.43213 -10.42786 -10.42783 -10.42777 -10.42774 -10.42768 -10.42765 -10.42093 -10.42091 -10.42089 -10.42086 -10.42085 -10.42083 -10.33427 -10.33419 -10.33413 -6.92471 -1.37100 -1.37086 -1.37078 -1.36185 -1.36178 -1.36114 -1.35778 -1.35663 -1.35656 -1.34629 -1.34622 -1.34561 -1.34321 -1.34272 -1.34267 -1.00898 -1.00697 -1.00692 -0.90334 -0.88644 -0.88638 -0.88261 -0.88220 -0.88215 -0.79286 -0.77578 -0.77572 -0.76786 -0.76763 -0.76760 -0.70931 -0.70641 -0.70640 -0.70267 -0.70267 -0.70020 -0.69146 -0.68192 -0.68186 -0.65317 -0.65311 -0.65289 -0.65267 -0.64902 -0.64896 -0.63727 -0.63720 -0.63510 -0.62600 -0.62590 -0.62226 -0.61540 -0.61025 -0.60499 -0.60497 -0.59681 -0.59675 -0.58988 -0.57804 -0.57358 -0.57356 -0.57029 -0.57025 -0.56917 -0.55018 -0.55016 -0.54793 -0.54698 -0.54694 -0.54585 -0.53974 -0.53965 -0.51661 -0.51528 -0.51525 -0.50444 -0.48456 -0.48452 -0.48391 -0.47440 -0.47423 -0.46180 -0.44587 -0.44578 -0.36983 -0.35076 -0.35073 -0.34440 -0.34432 -0.34058 -0.04933 0.02666 0.02671 0.04076 0.04426 0.04439 0.08444 0.09266 0.09268 0.10340 0.16675 0.16688 0.18970 0.19523 0.21231 0.21238 0.22446 0.22927 0.22928 0.24889 0.29637 0.30269 0.30276 0.30529 0.30791 0.30799 0.31204 0.31212 0.33389 0.33986 0.33999 0.34430 0.34930 0.34941 0.38122 0.39563 0.39574 0.40325 0.40355 0.40519 0.43387 0.44989 0.46745 0.47396 0.47403 0.48766 0.48769 0.50631 0.50638 0.51076 0.52479 0.52501 0.53395 0.54023 0.55380 0.55400 0.56207 0.56209 0.57379 0.58093 0.58094 0.59689 0.59696 0.59854 0.60417 0.61671 0.61674 0.62650 0.62841 0.62866 0.64665 0.66858 0.68139 0.68142 0.69078 0.69082 0.70385 0.70397 0.70989 0.73276 0.73336 0.73376 0.75626 0.76195 0.76600 0.76613 0.76961 0.77622 0.77631 0.79744 0.79995 0.80000 0.80367 0.81437 0.81442 0.84439 0.84471 0.86275 0.86873 0.86880 0.89002 0.89530 0.90779 0.90787 0.91590 0.92582 0.92609 0.94229 0.94253 0.97352 0.98740 0.98778 1.00905 1.05353 1.05389 1.06230 1.09987 1.14293 1.14321 1.18630 1.18638 1.19585 1.21472 1.21531 1.22497 1.22506 1.23707 1.24422 1.24439 1.25011 1.26171 1.27358 1.28145 1.28148 1.28574 1.28660 1.29047 1.29081 1.29661 1.29673 1.30236 1.31542 1.31583 1.31811 1.33270 1.36712 1.36749 1.37688 1.37716 1.38786 1.38795 1.42242 1.45115 1.47872 1.48116 1.48161 1.49323 1.49325 1.49450 1.51277 1.51354 1.51902 1.52444 1.52445 1.53074 1.53081 1.53613 1.54505 1.54552 1.55745 1.55751 1.56890 1.56891 1.57450 1.57502 1.57894 1.57957 1.59791 1.60753 1.60761 1.62535 1.63021 1.63032 1.68074 1.68157 1.69823 1.73888 1.73935 1.76905 1.77734 1.77747 1.78678 1.79344 1.80709 1.80785 1.81498 1.81535 1.84080 1.84123 1.90707 1.90830 1.90833 1.92456 1.94953 1.94955 1.98423 1.98990 1.98997 1.99363 2.00118 2.00447 2.00468 2.03476 2.03480 2.03828 2.03835 2.05605 2.05607 2.05765 2.07828 2.08550 2.09345 2.09603 2.09605 2.09748 2.10032 2.11306 2.11322 2.12077 2.12157 2.14020 2.14106 2.18920 2.22342 2.22368 2.24825 2.26166 2.26178 2.27236 2.27249 2.28866 2.29033 2.32748 2.34015 2.34022 2.36927 2.36972 2.47340 2.47343 2.47599 2.48419 2.48635 2.48636 2.52819 2.54768 2.54805 2.57235 2.57782 2.57792 2.57882 2.59867 2.59889 2.63155 2.63244 2.63700 2.65975 2.67172 2.67647 2.67653 2.69880 2.69885 2.73037 2.90204 2.90228 3.09389 3.10628 3.10637 3.11513 3.11558 3.11563 3.12313 3.12499 3.12501 3.13145 3.13146 3.13388 3.13971 3.13978 3.14070 3.14191 3.14198 3.16481 3.16482 3.16502 3.16857 3.18588 3.19038 3.19041 3.19416 3.20174 3.20185 3.20658 3.22548 3.22573 3.31683 3.32005 3.32060 3.32063 3.33039 3.33041 3.33468 3.33640 3.33655 3.35753 3.36450 3.36454 3.37588 3.38208 3.38213 3.41507 3.41512 3.41752 3.45635 3.46050 3.46068 3.48351 3.48722 3.48725 3.54893 3.55827 3.55837 3.62854 3.63438 3.63449 3.82254 3.83745 3.83747 3.84964 3.85318 3.85320 3.86302 3.86302 3.86312 3.91786 3.92129 3.92137 3.96236 3.96243 3.96819 4.11034 4.11579 4.11584 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 B C C C C C C C C C C C C C C C C C C F F F F F F F F F F F F F F F 0.174986 -0.122669 0.177109 0.177214 0.229555 0.229564 0.128798 -0.123558 0.177211 0.177100 0.229382 0.229554 0.128677 -0.122187 0.177022 0.177170 0.229685 0.229639 0.128759 -0.180806 -0.174714 -0.166622 -0.174679 -0.180813 -0.180760 -0.174660 -0.166552 -0.174669 -0.180757 -0.180886 -0.174715 -0.166748 -0.174712 -0.180919 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 B C C C C C C C C C C C C C C C C C C F F F F F F F F F F F F F F F 0.174986 -0.122669 0.177109 0.177214 0.229555 0.229564 0.128798 -0.123558 0.177211 0.177100 0.229382 0.229554 0.128677 -0.122187 0.177022 0.177170 0.229685 0.229639 0.128759 -0.180806 -0.174714 -0.166622 -0.174679 -0.180813 -0.180760 -0.174660 -0.166552 -0.174669 -0.180757 -0.180886 -0.174715 -0.166748 -0.174712 -0.180919 -0.00000 292.335 0.048 292.095 -0.069 -0.022 169.390 259.067 -0.046 259.162 -0.083 0.021 180.908 -1.6523 0.0006 0.0006 0.0009 2.8183 4.6954 15.4459 17.1440 31.1170 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 15.3991 17.1312 31.1107 32.4753 33.5285 34.3027 104.8264 108.9043 110.1268 132.1755 132.5553 132.7138 146.4139 147.1253 159.4699 160.6485 166.2256 166.3333 232.2380 237.1776 237.8449 276.9349 277.0797 277.2195 282.5863 283.0105 284.2120 320.9472 321.2509 321.4388 354.8996 354.9357 363.6384 366.0214 399.1361 400.3392 421.4256 422.1129 422.6249 449.3538 450.1314 450.4096 480.5182 480.7685 505.8953 554.2849 582.4443 584.0329 584.3628 587.1820 587.2577 589.5669 649.7269 650.0975 675.0910 675.2909 677.3518 699.7855 700.8385 712.5155 805.4110 805.4719 810.6888 883.4027 1019.4786 1019.6389 1022.2852 1058.9463 1059.1387 1157.1580 1198.2257 1201.2047 1201.4767 1218.7830 1218.9606 1333.8125 1336.5634 1336.6701 1358.2783 1372.8444 1373.0491 1452.2292 1452.7529 1469.4358 1549.4981 1555.4544 1555.9866 1595.8802 1596.9720 1597.3119 1706.5820 1708.5766 1708.6083 1724.8129 1725.1198 1727.1785 17.2366 17.2164 17.5551 16.7398 16.7754 16.6231 16.9984 17.0919 17.1419 18.4416 18.4333 18.4023 16.4106 16.4250 16.0881 18.2035 18.1996 18.2064 14.0599 13.6993 13.6790 18.6585 18.7520 18.7392 18.4806 18.4726 18.5740 18.0867 18.0993 18.0901 17.3428 17.3277 17.2771 12.7570 12.7496 12.7478 12.6596 12.6613 12.6374 15.8912 15.9533 15.9528 15.1673 15.1585 16.1710 11.8063 12.2302 12.3393 12.4379 16.8477 16.6988 17.2007 13.0260 13.0198 12.2392 12.2373 12.2231 12.6128 12.6031 12.0797 12.6783 12.6788 12.3030 13.4363 13.9805 13.9807 14.1894 13.1089 13.1055 13.5201 13.6917 13.6667 13.6660 12.6824 12.6802 12.0090 12.0103 12.0100 12.8043 12.6019 12.6025 12.5096 12.5098 12.5548 12.3195 12.3138 12.3139 12.4900 12.4488 12.4491 12.0726 12.0695 12.0694 12.0494 12.0495 12.0443 0.0024 0.0030 0.0100 0.0104 0.0111 0.0115 0.1101 0.1194 0.1225 0.1898 0.1908 0.1910 0.2073 0.2095 0.2411 0.2768 0.2963 0.2968 0.4468 0.4540 0.4559 0.8431 0.8482 0.8485 0.8695 0.8717 0.8840 1.0977 1.1005 1.1013 1.2870 1.2861 1.3460 1.0070 1.1967 1.2038 1.3247 1.3292 1.3299 1.8905 1.9045 1.9068 2.0634 2.0643 2.4384 2.1371 2.4445 2.4798 2.5024 3.4224 3.3931 3.5226 3.2398 3.2420 3.2864 3.2879 3.3042 3.6391 3.6472 3.6132 4.8456 4.8465 4.7640 6.1780 8.5611 8.5639 8.7369 8.6609 8.6618 10.6663 11.5821 11.6184 11.6231 11.0995 11.1009 12.5877 12.6410 12.6427 13.9182 13.9936 13.9984 15.5441 15.5555 15.9721 17.4271 17.5532 17.5654 18.7419 18.7056 18.7141 20.7160 20.7590 20.7598 21.1203 21.1280 21.1693 0.6111 0.6067 0.0016 0.0447 0.0426 0.0671 0.2417 0.0265 0.0193 0.3750 0.3044 0.0916 0.0025 0.0008 0.0002 0.0247 0.1301 0.1222 9.7280 7.8318 7.7663 0.0805 0.4511 0.4346 0.0572 0.0637 0.0048 0.8185 0.6134 3.5709 7.8007 7.7165 0.0066 0.0845 7.4152 7.7783 1.1549 1.3185 0.1722 0.8988 0.4443 0.4775 7.3699 7.4308 0.0004 4.9902 3.4251 0.1621 0.0280 4.0247 4.1381 0.0031 62.6202 61.9799 1.2490 1.5621 0.0066 35.8605 35.1451 20.9998 43.7285 43.9706 11.6284 0.0010 132.4976 132.2918 361.2450 207.3941 207.4834 0.0007 6.8527 24.3019 24.6674 430.7652 435.7022 5.1549 4.4776 4.2858 0.0466 284.4963 285.1348 349.4045 347.1228 0.1271 833.7500 947.8514 941.9239 9.2660 263.4551 263.9519 12.7232 0.2929 0.3452 306.3933 299.7862 2.9883 0.02 0.03 -0.01 0.01 0.01 -0.04 -0.04 -0.01 -0.04 0.05 -0.01 -0.08 -0.06 -0.06 -0.07 0.04 -0.05 -0.11 -0.02 -0.08 -0.10 0.00 0.03 0.02 -0.09 -0.02 -0.06 0.06 0.07 0.13 -0.12 -0.02 -0.04 0.03 0.07 0.15 -0.06 0.02 0.07 0.02 0.02 0.01 -0.01 0.10 0.13 0.08 -0.06 -0.09 -0.01 0.09 0.15 0.09 -0.07 -0.08 0.05 0.01 0.04 -0.08 0.00 -0.01 -0.11 -0.08 -0.06 -0.03 -0.12 -0.13 0.08 -0.07 -0.14 0.10 0.01 -0.09 -0.06 0.19 0.23 -0.05 0.17 0.27 0.05 -0.00 0.06 0.14 -0.16 -0.19 0.13 -0.13 -0.20 -0.15 -0.05 -0.16 -0.20 -0.07 -0.12 -0.08 0.02 0.09 0.09 0.11 0.26 0.14 0.13 0.20 0.04 -0.02 0.01 0.04 -0.01 0.01 0.01 -0.10 0.13 0.07 0.08 -0.11 0.01 -0.10 0.14 0.07 0.09 -0.11 0.04 -0.01 0.02 0.02 -0.02 0.04 0.06 -0.05 0.12 -0.07 -0.00 -0.03 0.02 -0.06 0.14 -0.12 -0.01 -0.01 -0.07 -0.04 0.07 0.02 0.00 -0.04 -0.05 0.02 -0.01 0.06 0.03 -0.09 -0.08 0.05 -0.04 0.04 0.06 -0.13 -0.04 0.07 -0.10 -0.00 -0.20 0.23 -0.01 -0.19 0.25 0.04 -0.01 0.02 0.10 0.18 -0.22 0.11 0.17 -0.22 -0.09 0.00 0.04 -0.15 0.06 -0.02 -0.06 0.10 -0.13 0.08 0.08 -0.18 0.13 0.02 -0.12 0.15 -0.08 0.19 0.07 -0.09 0.23 -0.11 -0.04 0.09 -0.20 0.01 -0.08 -0.12 0.02 -0.10 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.04 -0.07 0.10 0.02 0.08 -0.11 -0.04 -0.08 0.11 0.02 0.09 -0.11 -0.01 -0.00 0.01 -0.02 0.02 -0.02 -0.08 0.02 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