Gaussian 16 GINC-IRENE5355 PENASFRA cl_naphthalene AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 239.8521 0 1 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,29,30,18;27;28/E:(1,2)(14,15);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHBNCHHHCHHHH0H0ClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;;s17;s17;/rC:-.9992,-2.3058,-.125;-.1478,-1.2399,.0256;-.6376,.103,.0256;-2.0548,.2667,-.0519;-2.9033,-.8582,-.1966;-2.3878,-2.1221,-.2498;-.5976,-3.3133,-.1304;.192,1.2759,.1181;-2.6213,1.5654,.0232;-3.974,-.6958,-.2623;-3.0371,-2.9818,-.3669;-1.8256,2.6624,.1706;-.424,2.5055,.2075;-3.7004,1.6647,-.0339;-2.2587,3.6538,.2397;.1924,3.3938,.2886;1.7741,1.3522,-.0421;1.2626,-1.4947,.2404;1.5162,-2.2886,1.4472;1.1761,-3.326,1.3481;2.5918,-2.2941,1.6433;1.0071,-1.8279,2.2951;1.9338,-2.0592,-.9354;3.0128,-2.0527,-.7643;1.6124,-3.0903,-1.1301;1.7172,-1.4407,-1.8043;2.026,-.1845,.6778;2.4714,.4604,.989;2.4968,.7714,-1.6661;2.6046,2.8968,.607; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_naphthalene.log nprocshared=128 mem=30GB chk=cl_naphthalene.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_naphthalene Add virtual bond connecting atoms H27 and N18 Dist= 2.98D+00. Add virtual bond connecting atoms H28 and B17 Dist= 2.89D+00. The following ModRedundant input section has been read: B 17 28 F B 27 28 F B 18 27 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 28 29 30 19 23 27 20 21 22 24 25 26 28 1.3725 1.4063 1.0846 1.4295 1.4492 1.4287 1.4396 1.4165 1.4189 1.3659 1.0849 1.0837 1.3781 1.592 1.3632 1.0851 1.4108 1.0841 1.0843 1.5313 1.87 1.87 1.4666 1.4669 1.5782 1.0962 1.0934 1.091 1.0925 1.0974 1.0883 0.8433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 28 28 29 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 28 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 28 29 30 29 30 30 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 27 121.3854 119.4888 119.1165 121.1334 118.9117 119.9093 116.5846 124.6056 118.8024 120.5816 119.8692 119.5484 120.8473 118.5838 120.5688 119.3457 119.8353 120.8079 118.2594 127.2488 114.0763 120.6115 118.556 120.8317 119.5549 120.6337 119.8003 122.7912 118.7967 118.3989 110.906 117.1678 116.4869 103.1701 92.5831 112.7313 112.67 113.2135 111.4651 111.8458 97.9157 108.6782 112.5966 108.6888 109.28 108.4626 108.9714 108.7704 108.913 111.6981 109.2791 108.8239 108.5546 109.5142 87.4993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 18 18 27 27 28 28 8 8 -1 -2 185.4358 estimate D2E/DX2|estimate D2E/DX2 175.6633 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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 29 30 2 2 2 23 23 23 27 27 27 2 2 2 19 19 19 27 27 27 2 19 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 28 28 28 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 28 28 28 3 18 3 18 5 11 5 11 4 8 4 8 19 23 27 19 23 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 28 29 30 28 29 30 13 15 13 15 8 16 8 16 27 27 27 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 17 17 17 -1.6924 175.8512 179.4248 -3.0316 -1.163 -179.9573 177.7238 -1.0704 3.8895 -177.114 -173.6298 5.3667 -59.5635 68.6016 -168.5054 118.0108 -113.8241 9.0689 -3.4178 176.2604 177.5248 -2.797 -175.2058 12.6677 3.7701 -168.3564 0.7482 -179.3854 -178.9311 0.9354 -0.0812 -179.7567 179.6004 -0.0752 1.6141 -179.6037 -178.2497 0.5325 -2.0038 179.3353 171.1368 -7.5241 -58.8389 59.2074 -162.976 128.7553 -113.1984 24.6182 1.9431 -179.2744 -178.3887 0.3937 -0.8881 177.7779 -179.6808 -1.0149 56.9593 -69.2944 176.6385 69.5891 -170.2193 -51.6516 -59.2887 60.9029 179.4706 -173.1228 -52.9312 65.6365 169.763 -70.0105 51.3256 -61.6459 58.5806 179.9166 45.3406 165.5671 -73.0969 -44.2588 -161.758 82.7679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00489 0.00780 0.00813 0.01067 0.01417 0.01636 0.01782 0.01933 0.01997 0.02099 0.02142 0.02187 0.02229 0.02238 0.02262 0.02332 0.02348 0.02688 0.03656 0.04109 0.04641 0.05437 0.05785 0.05853 0.06141 0.06226 0.08412 0.09213 0.13948 0.14900 0.15192 0.15972 0.15981 0.15988 0.15994 0.15998 0.16000 0.16003 0.16017 0.16020 0.16104 0.16159 0.16485 0.17925 0.19028 0.19908 0.22036 0.22172 0.22398 0.23324 0.23564 0.24132 0.24795 0.27136 0.33669 0.33986 0.34116 0.34434 0.34527 0.34699 0.35232 0.35382 0.35404 0.35456 0.35505 0.35550 0.35772 0.36185 0.36259 0.37037 0.38256 0.39213 0.41440 0.41962 0.43077 0.43788 0.48797 0.49042 0.50639 0.50969 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.62579500e-07 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 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 2.59411 2.65630 2.04903 2.70142 2.73305 2.69828 2.73033 2.67640 2.68123 2.58090 2.05005 2.04768 2.60531 3.01477 2.57339 2.05032 2.66554 2.04825 2.04679 2.89374 3.47135 3.46583 2.77499 2.76916 2.98244 2.07174 2.06606 2.06216 2.06496 2.07254 2.05731 1.59352 2.11760 2.08615 2.07882 2.11690 2.07523 2.08709 2.02926 2.18076 2.07314 2.10613 2.09457 2.08248 2.10994 2.06837 2.10487 2.08065 2.09228 2.10957 2.05547 2.19535 2.01305 2.10204 2.07019 2.11095 2.08750 2.10778 2.08723 2.14774 2.07792 2.05670 1.98510 1.99343 2.05630 1.81208 1.59703 1.96718 1.94131 2.00931 1.94416 1.95246 1.70519 1.88740 1.95054 1.90198 1.90766 1.90154 1.90192 1.89957 1.89629 1.96014 1.90755 1.88942 1.89715 1.91222 1.48827 3.34660 2.98305 -0.03909 3.00659 3.14058 -0.09693 -0.04367 3.13752 3.06000 -0.04200 0.10793 -3.04117 -2.93710 0.19698 -1.32106 0.92296 3.07976 1.72629 -2.31288 -0.15608 -0.09936 3.04224 3.04926 -0.09233 -3.02173 0.34033 0.11218 -2.80894 0.02215 -3.11900 -3.11945 0.02259 0.00661 -3.13065 -3.13498 0.01094 0.05148 -3.13012 -3.09057 0.01102 -0.05074 3.13548 2.89328 -0.20368 -1.05777 1.01824 -2.89618 2.29959 -1.90759 0.46119 0.05766 -3.12379 -3.08837 0.01337 -0.03536 3.06211 -3.13758 -0.04010 0.87763 -1.29925 2.99703 1.18220 -2.99851 -0.92456 -1.09188 1.01059 3.08455 -3.06635 -0.96388 1.11008 2.90518 -1.28842 0.83755 -1.13954 0.95005 3.07602 0.71862 2.80820 -1.34901 -0.44442 -2.45893 1.83139 -0.00005 0.00004 -0.00000 -0.00048 -0.00067 -0.00009 0.00004 0.00005 -0.00006 0.00010 -0.00000 0.00000 0.00009 0.00032 0.00001 0.00000 0.00007 0.00000 -0.00002 -0.01284 -0.00001 0.00002 -0.00001 -0.00001 -0.00526 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00543 -0.00020 0.00009 0.00011 0.00028 0.00100 -0.00126 0.00003 -0.00035 0.00032 -0.00007 -0.00007 0.00014 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00030 0.00027 0.00006 -0.00006 0.00003 0.00003 0.00007 -0.00003 -0.00004 0.00008 -0.00003 -0.00005 0.00079 -0.00018 -0.00003 -0.00000 -0.00059 0.00002 0.00007 0.00024 -0.00054 -0.00019 0.00042 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00129 -0.00001 -0.00000 0.00025 0.00032 0.00009 0.00016 0.00001 -0.00009 0.00017 0.00006 -0.00035 -0.00041 -0.00054 -0.00060 -0.00035 -0.00034 -0.00060 -0.00020 -0.00018 -0.00045 0.00023 0.00021 0.00029 0.00027 -0.00028 -0.00043 -0.00034 -0.00049 0.00002 -0.00005 0.00004 -0.00003 -0.00004 -0.00005 -0.00006 -0.00007 -0.00015 -0.00004 -0.00008 0.00002 0.00019 0.00005 0.00036 0.00022 -0.00045 0.00000 -0.00021 -0.00056 -0.00011 -0.00032 -0.00014 -0.00000 -0.00013 0.00000 0.00007 0.00020 -0.00006 0.00007 -0.00006 -0.00031 -0.00016 0.00020 0.00020 0.00020 -0.00003 -0.00003 -0.00003 -0.00017 -0.00017 -0.00017 -0.00023 -0.00023 -0.00023 -0.00008 -0.00009 -0.00009 0.00032 0.00032 0.00031 -0.00020 -0.00031 -0.00017 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00013 -0.00010 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00001 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2.70145 2.73301 2.69830 2.73028 2.67638 2.68121 2.58090 2.05005 2.04768 2.60536 3.01494 2.57338 2.05032 2.66555 2.04826 2.04674 2.89373 3.47131 3.46591 2.77496 2.76912 2.98244 2.07175 2.06605 2.06215 2.06496 2.07256 2.05729 1.59352 2.11760 2.08613 2.07884 2.11691 2.07519 2.08712 2.02925 2.18074 2.07317 2.10614 2.09458 2.08246 2.10994 2.06837 2.10487 2.08066 2.09227 2.10957 2.05543 2.19529 2.01315 2.10201 2.07020 2.11097 2.08751 2.10778 2.08722 2.14776 2.07798 2.05663 1.98500 1.99356 2.05635 1.81223 1.59685 1.96708 1.94124 2.00924 1.94414 1.95238 1.70495 1.88788 1.95049 1.90198 1.90767 1.90154 1.90197 1.89958 1.89629 1.96013 1.90762 1.88938 1.89719 1.91216 1.48814 3.34660 2.98293 -0.03901 3.00650 3.14075 -0.09693 -0.04371 3.13751 3.05988 -0.04209 0.10782 -3.04117 -2.93704 0.19716 -1.32122 0.92256 3.07993 1.72595 -2.31345 -0.15608 -0.09926 3.04231 3.04925 -0.09236 -3.02194 0.34013 0.11209 -2.80904 0.02209 -3.11918 -3.11948 0.02243 0.00675 -3.13049 -3.13486 0.01108 0.05150 -3.13013 -3.09042 0.01114 -0.05063 3.13554 2.89337 -0.20365 -1.05791 1.01831 -2.89605 2.29946 -1.90749 0.46133 0.05753 -3.12394 -3.08852 0.01320 -0.03537 3.06217 -3.13756 -0.04002 0.87796 -1.29912 2.99730 1.18226 -2.99848 -0.92452 -1.09159 1.01085 3.08481 -3.06645 -0.96401 1.10995 2.90538 -1.28827 0.83766 -1.13958 0.94996 3.07589 0.71851 2.80804 -1.34921 -0.44474 -2.45900 1.83141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.001250 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.011145e-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 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 28 29 30 19 23 27 20 21 22 24 25 26 28 1.3727 1.4057 1.0843 1.4295 1.4463 1.4279 1.4448 1.4163 1.4188 1.3658 1.0848 1.0836 1.3787 1.5953 1.3618 1.085 1.4105 1.0839 1.0831 1.5313 1.837 1.834 1.4685 1.4654 1.5782 1.0963 1.0933 1.0912 1.0927 1.0967 1.0887 0.8433 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0128|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0053|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0054 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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 28 28 29 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 28 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 28 29 30 29 30 30 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 27 121.3298 119.5273 119.1075 121.2895 118.902 119.5817 116.268 124.9485 118.7821 120.6726 120.0099 119.3176 120.8909 118.509 120.6002 119.2122 119.8788 120.8693 117.7695 125.7844 115.3395 120.4379 118.6134 120.9482 119.6047 120.767 119.5893 123.0566 119.056 117.8401 113.7376 114.2154 117.8172 103.8247 91.5031 112.7114 111.2289 115.1247 111.3923 111.868 97.7001 108.1401 111.7575 108.9754 109.3011 108.95 108.9721 108.8376 108.6491 112.3076 109.2944 108.2558 108.6986 109.5623 85.2719 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.001|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0013 A56 18 27 28 8 -1 191.746 -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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 29 30 2 2 2 23 23 23 27 27 27 2 2 2 19 19 19 27 27 27 2 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 28 28 28 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 28 28 3 18 3 18 5 11 5 11 4 8 4 8 19 23 27 19 23 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 28 29 30 28 29 30 13 15 13 15 8 16 8 16 27 27 27 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 17 17 -2.2397 172.2647 179.9421 -5.5535 -2.5023 179.7667 175.3248 -2.4062 6.184 -174.2463 -168.2837 11.286 -75.6912 52.8819 176.4572 98.9089 -132.518 -8.9427 -5.6927 174.3073 174.7097 -5.2903 -173.1322 19.4996 6.4276 -160.9406 1.2688 -178.7058 -178.7312 1.2942 0.3787 -179.3733 -179.6213 0.6267 2.9493 -179.3428 -177.0766 0.6313 -2.9071 179.6498 165.773 -11.6701 -60.606 58.3406 -165.9387 131.7567 -109.2968 26.424 3.3035 -178.9801 -176.9504 0.7661 -2.0263 175.4461 -179.7699 -2.2976 50.2848 -74.4416 171.7173 67.735 -171.8022 -52.9732 -62.56 57.9028 176.7318 -175.6887 -55.226 63.603 166.4543 -73.821 47.988 -65.2908 54.4338 176.2429 41.1737 160.8983 -77.2927 -25.4633 -140.8861 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 17 No pseudopotential on this center. 30 17 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.8521 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1S|2S|3S|4S|5PX|5PY|5PZ|29 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|30 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10437 0.88463 0.23622 0.23250 0.17433 0.75302 0.52869 0.52035 0.44065 0.45285 0.16577 0.23486 0.35958 0.15870 0.03192 0.04351 0.04097 0.00466 0.01053 0.00512 0.01681 0.01958 1.10449 0.88468 0.20109 0.24022 0.18535 0.75414 0.48224 0.53804 0.46325 0.40463 0.02055 0.18732 0.36377 -0.07401 0.15945 -0.13612 -0.09356 0.00644 0.01100 0.01291 0.03039 0.03064 1.10445 0.88485 0.22966 0.22819 0.17108 0.75956 0.53224 0.52738 0.44541 0.40105 0.20494 0.17089 0.36227 -0.00200 -0.01780 -0.01425 0.07741 0.00459 0.00912 0.01120 0.02446 0.02094 1.10441 0.88484 0.23155 0.23368 0.17002 0.76068 0.53081 0.53466 0.44390 0.37045 0.17652 0.17626 0.34698 -0.10256 -0.03799 -0.11194 -0.04650 0.00505 0.01045 0.01076 0.02343 0.02287 1.10441 0.88465 0.22972 0.23917 0.17057 0.75676 0.52052 0.53132 0.43348 0.45549 0.24569 0.15252 0.35430 0.03724 0.04529 -0.03904 0.02749 0.00461 0.00391 0.01147 0.02108 0.01749 1.10439 0.88467 0.23201 0.23760 0.17125 0.75449 0.52621 0.52756 0.43665 0.44609 0.19106 0.21849 0.36055 0.27125 0.01043 0.12079 0.02012 0.00395 0.00904 0.00731 0.01771 0.02140 0.27234 0.48998 0.04617 -0.01508 0.00597 0.01334 0.00590 1.10445 0.88480 0.23284 0.22722 0.16992 0.75169 0.54275 0.52079 0.43369 0.43672 0.23007 0.17542 0.36573 0.02593 -0.12586 -0.41999 -0.12129 0.00417 0.00568 0.01050 0.01766 0.01713 1.10442 0.88464 0.23281 0.23683 0.16959 0.75825 0.52286 0.53015 0.43083 0.45027 0.26311 0.14862 0.35233 -0.01647 0.13833 -0.10862 0.04805 0.00471 0.00430 0.01097 0.02301 0.01579 0.27195 0.49352 0.03761 -0.01844 0.01459 0.00442 0.00571 0.27199 0.49388 0.02016 -0.04751 0.00799 0.01054 0.00615 1.10439 0.88466 0.23642 0.23459 0.16998 0.75549 0.53219 0.52301 0.43380 0.44557 0.17331 0.23305 0.35901 0.28066 0.03649 0.07075 0.01726 0.00408 0.00976 0.00567 0.01994 0.01953 1.10445 0.88464 0.23529 0.23647 0.16392 0.75917 0.52954 0.52902 0.41952 0.46623 0.19409 0.23058 0.34979 -0.04595 0.02608 -0.10281 0.00943 0.00411 0.00943 0.00616 0.01846 0.02188 0.27203 0.49307 0.03415 -0.03101 0.01472 0.00434 0.00563 0.27209 0.49440 0.02167 -0.05341 0.00598 0.01263 0.00594 0.27299 0.48088 0.05418 0.00384 0.00872 0.01157 0.00557 1.13308 0.85491 0.17308 0.10290 0.12288 0.65029 0.42605 0.31384 0.36632 0.29001 0.18044 0.14576 0.11359 0.31274 0.17342 0.14487 0.08295 0.04170 0.04116 0.03959 0.03467 0.03734 1.09540 0.89597 0.25146 0.30116 0.23242 0.84086 0.58581 0.66460 0.55486 0.76100 0.38470 0.56851 0.34273 -0.33468 -0.00701 -0.02000 -0.07973 0.00829 0.00730 0.00772 0.00693 0.00427 1.10438 0.88485 0.22696 0.22013 0.18848 0.73979 0.53378 0.52112 0.46318 0.49000 0.34704 0.32920 0.16980 0.13263 0.04707 0.00159 -0.01847 0.01745 0.00984 0.01592 0.01233 0.00704 0.27191 0.47411 0.03717 -0.00507 0.00613 0.01177 0.00326 0.27221 0.47626 0.03187 0.01030 0.01274 0.00465 0.00373 0.27188 0.47412 0.02317 -0.00009 0.00642 0.00772 0.00712 1.10437 0.88486 0.21626 0.21125 0.20941 0.73744 0.51375 0.50584 0.50129 0.50171 0.30390 0.26721 0.25870 0.05147 0.00519 0.01057 -0.03764 0.01473 0.00905 0.01209 0.01899 0.00712 0.27231 0.47816 0.03024 -0.01950 0.01273 0.00440 0.00410 0.27261 0.47959 0.06102 0.01614 0.00504 0.01242 0.00396 0.27211 0.46540 0.01720 0.02555 0.00452 0.00557 0.01163 0.21556 0.40754 0.14468 -0.05230 0.01227 0.02797 0.00299 0.25782 0.53886 0.12260 -0.07225 0.00894 0.00751 0.00362 0.77752 1.18743 0.89448 1.08838 0.98675 1.06276 -0.08632 -0.07201 -0.10306 -0.04172 1.54158 1.54191 1.54727 0.42957 0.42890 0.41887 0.38728 0.38412 0.33056 1.04525 1.03400 0.85487 0.54206 0.54598 0.26407 0.00812 0.00354 0.00308 0.00044 0.00031 0.77752 1.18743 0.89443 1.08852 0.98639 1.06746 -0.10647 -0.07052 -0.07354 -0.08417 1.54299 1.54563 1.54220 0.42694 0.42200 0.42846 0.37287 0.34637 0.38039 1.00038 0.91226 1.02983 0.49602 0.35878 0.51075 0.00206 0.00159 0.00350 0.00331 0.00567 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H Cl Cl -0.419620 0.223077 -0.135666 0.261668 -0.208140 -0.573030 0.181396 0.509986 -0.204781 0.190629 0.236806 -0.549622 -0.049504 0.207085 0.240697 0.162274 -0.781574 -0.072576 -0.444107 0.200734 0.188244 0.209660 -0.307561 0.217567 0.149223 0.198014 0.241275 0.132901 -0.005982 0.000928 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 62 63 64 65 66 67 68 69 70 71 O O O O O V V V V V -0.378491 -0.366779 -0.336320 -0.331596 -0.300411 0.000678 0.033711 0.035782 0.044676 0.049469 2.082530 1.927933 1.777017 1.156844 1.263333 1.281380 1.280940 0.166799 0.160117 0.162121 1.461284918813D+03 -2.5991 -5.7043 2.0524 6.5959 -106.6304 -103.0656 -115.5782 -14.2096 4.8984 2.0641 1.7944 5.3591 -7.1535 -14.2096 4.8984 2.0641 -137.5003 -114.9765 45.4488 -55.3664 -60.8767 18.9835 -24.9242 -40.3361 14.2647 -3.7778 -2545.3864 -2375.7402 -633.1017 -315.1415 110.4859 -294.4671 -1.7621 78.4664 -40.8624 -857.2658 -580.3164 -538.9770 7.9176 26.1810 -91.1503 0 -1465.7249686 4.283E-9 0.002447 1.3340659,3.9843501,-5.3184161,-10.5644774,3.6418574,1.5345768 C01 [X(C12H14B1Cl2N1)] -1.0225455 -2.2442339 0.8074741 -0.000006298 -0.000014249 -0.000006992 0.000029685 -0.000018422 -0.000012956 0.000003344 0.000042472 0.000021143 -0.000010803 0.000005547 -0.000006342 0.000004130 0.000006796 -0.000008131 0.000009840 0.000007136 0.000002265 0.000003478 0.000002492 0.000007060 -0.000023998 -0.000060690 0.000016453 -0.000002405 -0.000003171 -0.000003711 0.000000204 -0.000003939 0.000005864 0.000000487 -0.000001694 -0.000004964 -0.000001029 -0.000011360 0.000000715 -0.000005597 0.000038288 0.000003987 -0.000003460 -0.000004083 0.000006748 -0.000002797 0.000002473 -0.000005718 -0.000026593 -0.000010671 0.000001888 0.007808823 -0.008661915 0.007155904 0.002712324 0.004409957 0.000597326 0.000007519 0.000015501 0.000001935 0.000001700 -0.000003734 -0.000008595 -0.000001678 0.000000317 0.000000776 0.000003249 0.000001343 -0.000003303 -0.000027480 0.000005584 0.000010392 0.000002456 -0.000005391 0.000004200 0.000002214 -0.000004289 -0.000004571 -0.000001728 -0.000015077 0.000004403 -0.006439516 -0.008402189 -0.002295627 -0.004079148 0.012657953 -0.005491618 0.000015091 0.000020615 0.000012519 0.000027987 0.000004401 -0.000001052 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,29,30,18;27;28/E:(1,2)(14,15);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHBNCHHHCHHHH0H0ClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;;s17;s17;/rC:-.9602,-2.2846,-.3689;-.1201,-1.233,-.0994;-.6151,.1037,.0094;-2.0336,.2584,-.0411;-2.8722,-.8507,-.3107;-2.3468,-2.0966,-.5029;-.5539,-3.2869,-.4462;.2076,1.2803,.1723;-2.6169,1.5327,.18;-3.9437,-.6894,-.3619;-2.9878,-2.943,-.7196;-1.8318,2.6162,.4335;-.428,2.4811,.4066;-3.6976,1.6224,.1466;-2.2724,3.5889,.6194;.1689,3.3753,.5376;1.7625,1.3859,-.1688;1.2694,-1.5059,.195;1.4307,-2.0347,1.5554;.9916,-3.034,1.6577;2.4969,-2.0896,1.7914;.9473,-1.3604,2.2642;1.9653,-2.33,-.797;3.04,-2.2708,-.6084;1.6652,-3.3837,-.7472;1.7638,-1.9403,-1.7934;2.0898,-.1716,.3881;2.6371,.4202,.6358;2.1782,1.0022,-1.9165;2.6838,2.8344,.4767; Gaussian 16 GINC-IRENE5355 PENASFRA cl_naphthalene AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 239.8521 AuxInfo=1/0/N:19,23,12,6,9,5,13,1,4,8,2,3,17,29,30,18;27;28/E:(1,2)(14,15);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nC3C3C3C3C3C3HC3C3HHC3C3HHHBNCHHHCHHHH0H0ClCl/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s2;s18;s19;s19;s19;s18;s23;s23;s23;;;s17;s17;/rC:-.9602,-2.2846,-.3689;-.1201,-1.233,-.0994;-.6151,.1037,.0094;-2.0336,.2584,-.0411;-2.8722,-.8507,-.3107;-2.3468,-2.0966,-.5029;-.5539,-3.2869,-.4462;.2076,1.2803,.1723;-2.6169,1.5327,.18;-3.9437,-.6894,-.3619;-2.9878,-2.943,-.7196;-1.8318,2.6162,.4335;-.428,2.4811,.4066;-3.6976,1.6224,.1466;-2.2724,3.5889,.6194;.1689,3.3753,.5376;1.7625,1.3859,-.1688;1.2694,-1.5059,.195;1.4307,-2.0347,1.5554;.9916,-3.034,1.6577;2.4969,-2.0896,1.7914;.9473,-1.3604,2.2642;1.9653,-2.33,-.797;3.04,-2.2708,-.6084;1.6652,-3.3837,-.7472;1.7638,-1.9403,-1.7934;2.0898,-.1716,.3881;2.6371,.4202,.6358;2.1782,1.0022,-1.9165;2.6838,2.8344,.4767; cl_naphthalene 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 19 19 19 23 23 23 27 2 6 7 3 18 4 8 5 9 6 10 11 13 17 12 14 13 15 16 28 29 30 19 23 27 20 21 22 24 25 26 28 1.3727 1.4057 1.0843 1.4295 1.4463 1.4279 1.4448 1.4163 1.4188 1.3658 1.0848 1.0836 1.3787 1.5953 1.3618 1.085 1.4105 1.0839 1.0831 1.5313 1.837 1.834 1.4685 1.4654 1.5782 1.0963 1.0933 1.0912 1.0927 1.0967 1.0887 0.8433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt 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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 28 28 29 2 2 2 19 19 23 18 18 18 20 20 21 18 18 18 24 24 25 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 28 6 7 7 3 18 18 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 28 29 30 29 30 30 19 23 27 23 27 27 20 21 22 21 22 22 24 25 26 25 26 26 27 121.3298 119.5273 119.1075 121.2895 118.902 119.5817 116.268 124.9485 118.7821 120.6726 120.0099 119.3176 120.8909 118.509 120.6002 119.2122 119.8788 120.8693 117.7695 125.7844 115.3395 120.4379 118.6134 120.9482 119.6047 120.767 119.5893 123.0566 119.056 117.8401 113.7376 114.2154 117.8172 103.8247 91.5031 112.7114 111.2289 115.1247 111.3923 111.868 97.7001 108.1401 111.7575 108.9754 109.3011 108.95 108.9721 108.8376 108.6491 112.3076 109.2944 108.2558 108.6986 109.5623 85.2719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 18 18 27 27 28 28 8 8 -1 -2 191.746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.916 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 6 6 7 7 2 2 7 7 1 1 18 18 1 1 1 3 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 29 30 2 2 2 23 23 23 27 27 27 2 2 2 19 19 19 27 27 27 2 19 23 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 18 18 18 18 18 18 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 28 28 28 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 28 28 28 3 18 3 18 5 11 5 11 4 8 4 8 19 23 27 19 23 27 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 28 29 30 28 29 30 13 15 13 15 8 16 8 16 27 27 27 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 17 17 17 -2.2397 172.2647 179.9421 -5.5535 -2.5023 179.7667 175.3248 -2.4062 6.184 -174.2463 -168.2837 11.286 -75.6912 52.8819 176.4572 98.9089 -132.518 -8.9427 -5.6927 174.3073 174.7097 -5.2903 -173.1322 19.4996 6.4276 -160.9406 1.2688 -178.7058 -178.7312 1.2942 0.3787 -179.3733 -179.6213 0.6267 2.9493 -179.3428 -177.0766 0.6313 -2.9071 179.6498 165.773 -11.6701 -60.606 58.3406 -165.9387 131.7567 -109.2968 26.424 3.3035 -178.9801 -176.9504 0.7661 -2.0263 175.4461 -179.7699 -2.2976 50.2848 -74.4416 171.7173 67.735 -171.8022 -52.9732 -62.56 57.9028 176.7318 -175.6887 -55.226 63.603 166.4543 -73.821 47.988 -65.2908 54.4338 176.2429 41.1737 160.8983 -77.2927 -25.4633 -140.8861 104.9308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00235 0.00313 0.00415 0.00880 0.01342 0.01558 0.01688 0.01858 0.01866 0.01959 0.02180 0.02240 0.02372 0.02446 0.02513 0.02577 0.02618 0.02725 0.02796 0.03005 0.03276 0.04729 0.04782 0.04829 0.04879 0.04988 0.05232 0.08687 0.11164 0.11401 0.11750 0.11981 0.12135 0.12533 0.12541 0.12781 0.12842 0.13386 0.13647 0.13897 0.14614 0.16927 0.17351 0.17615 0.17980 0.18476 0.18636 0.18849 0.19167 0.19625 0.20120 0.20456 0.21584 0.23575 0.27755 0.28604 0.31167 0.32596 0.32796 0.33690 0.33730 0.34064 0.34386 0.34944 0.35606 0.35766 0.36093 0.36148 0.36280 0.36358 0.36485 0.37192 0.38053 0.41115 0.41926 0.44937 0.50082 0.50740 0.52105 0.52614 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 65.70 degrees. 1 2 1 0.00078149 0.00000040 0.00000001 0.00000029 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 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 2.59411 2.65630 2.04903 2.70142 2.73305 2.69828 2.73033 2.67640 2.68123 2.58090 2.05005 2.04768 2.60531 3.01477 2.57339 2.05032 2.66554 2.04825 2.04679 2.89374 3.47135 3.46583 2.77499 2.76916 2.98244 2.07174 2.06606 2.06216 2.06496 2.07254 2.05731 1.59352 2.11760 2.08615 2.07882 2.11690 2.07523 2.08709 2.02926 2.18076 2.07314 2.10613 2.09457 2.08248 2.10994 2.06837 2.10487 2.08065 2.09228 2.10957 2.05547 2.19535 2.01305 2.10204 2.07019 2.11095 2.08750 2.10778 2.08723 2.14774 2.07792 2.05670 1.98510 1.99343 2.05630 1.81208 1.59703 1.96718 1.94131 2.00931 1.94416 1.95246 1.70519 1.88740 1.95054 1.90198 1.90766 1.90154 1.90192 1.89957 1.89629 1.96014 1.90755 1.88942 1.89715 1.91222 1.48827 3.34660 2.98305 -0.03909 3.00659 3.14058 -0.09693 -0.04367 3.13752 3.06000 -0.04200 0.10793 -3.04117 -2.93710 0.19698 -1.32106 0.92296 3.07976 1.72629 -2.31288 -0.15608 -0.09936 3.04224 3.04926 -0.09233 -3.02173 0.34033 0.11218 -2.80894 0.02215 -3.11900 -3.11945 0.02259 0.00661 -3.13065 -3.13498 0.01094 0.05148 -3.13012 -3.09057 0.01102 -0.05074 3.13548 2.89328 -0.20368 -1.05777 1.01824 -2.89618 2.29959 -1.90759 0.46119 0.05766 -3.12379 -3.08837 0.01337 -0.03536 3.06211 -3.13758 -0.04010 0.87763 -1.29925 2.99703 1.18220 -2.99851 -0.92456 -1.09188 1.01059 3.08455 -3.06635 -0.96388 1.11008 2.90518 -1.28842 0.83755 -1.13954 0.95005 3.07602 0.71862 2.80820 -1.34901 -0.44442 -2.45893 1.83139 -0.00005 0.00004 -0.00000 -0.00048 -0.00067 -0.00009 0.00004 0.00005 -0.00006 0.00010 -0.00000 0.00000 0.00009 0.00032 0.00001 0.00000 0.00007 0.00000 -0.00002 -0.01284 -0.00001 0.00002 -0.00001 -0.00001 -0.00526 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00543 -0.00020 0.00009 0.00011 0.00028 0.00100 -0.00126 0.00003 -0.00035 0.00032 -0.00007 -0.00007 0.00014 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00030 0.00027 0.00006 -0.00006 0.00003 0.00003 0.00007 -0.00003 -0.00004 0.00008 -0.00003 -0.00005 0.00079 -0.00018 -0.00003 -0.00000 -0.00059 0.00002 0.00007 0.00024 -0.00054 -0.00019 0.00042 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00129 -0.00001 -0.00000 0.00025 0.00032 0.00009 0.00016 0.00001 -0.00009 0.00017 0.00006 -0.00035 -0.00041 -0.00054 -0.00060 -0.00035 -0.00034 -0.00060 -0.00020 -0.00018 -0.00045 0.00023 0.00021 0.00029 0.00027 -0.00028 -0.00043 -0.00034 -0.00049 0.00002 -0.00005 0.00004 -0.00003 -0.00004 -0.00005 -0.00006 -0.00007 -0.00015 -0.00004 -0.00008 0.00002 0.00019 0.00005 0.00036 0.00022 -0.00045 0.00000 -0.00021 -0.00056 -0.00011 -0.00032 -0.00014 -0.00000 -0.00013 0.00000 0.00007 0.00020 -0.00006 0.00007 -0.00006 -0.00031 -0.00016 0.00020 0.00020 0.00020 -0.00003 -0.00003 -0.00003 -0.00017 -0.00017 -0.00017 -0.00023 -0.00023 -0.00023 -0.00008 -0.00009 -0.00009 0.00032 0.00032 0.00031 -0.00020 -0.00031 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00006 0.00001 -0.00013 -0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00009 0.00014 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00000 -0.00014 0.00019 0.00005 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00008 -0.00007 0.00002 -0.00008 0.00006 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 -0.00007 0.00009 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00009 -0.00006 -0.00016 0.00027 0.00005 0.00021 -0.00025 -0.00021 -0.00014 -0.00000 0.00008 -0.00018 -0.00093 0.00109 -0.00010 0.00001 0.00002 0.00001 0.00006 -0.00000 0.00001 0.00001 0.00013 -0.00010 0.00008 -0.00012 -0.00045 -0.00004 -0.00053 0.00002 -0.00012 0.00016 0.00001 -0.00005 -0.00003 -0.00018 -0.00017 -0.00002 0.00014 0.00011 0.00028 -0.00107 -0.00146 0.00008 -0.00121 -0.00160 -0.00006 0.00005 0.00013 -0.00010 -0.00002 -0.00032 -0.00029 -0.00015 -0.00012 -0.00008 -0.00017 -0.00016 -0.00025 0.00018 0.00018 0.00026 0.00026 0.00008 0.00006 0.00017 0.00015 0.00017 0.00008 0.00012 0.00004 -0.00046 -0.00010 -0.00006 -0.00041 -0.00005 -0.00001 -0.00018 -0.00023 -0.00018 -0.00023 -0.00000 0.00009 0.00005 0.00014 0.00087 0.00048 0.00074 -0.00023 -0.00028 -0.00026 0.00004 0.00000 0.00002 -0.00066 -0.00070 -0.00069 -0.00008 -0.00019 -0.00025 -0.00045 -0.00056 -0.00062 -0.00106 -0.00117 -0.00124 -0.00063 0.00011 0.00046 0.00000 0.00001 -0.00002 0.00008 -0.00006 0.00001 -0.00013 -0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00009 0.00014 0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00000 -0.00014 0.00019 0.00005 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00008 -0.00007 0.00002 -0.00008 0.00006 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 -0.00007 0.00009 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00009 -0.00006 -0.00016 0.00027 0.00005 0.00021 -0.00025 -0.00021 -0.00014 -0.00000 0.00008 -0.00018 -0.00093 0.00109 -0.00010 0.00001 0.00002 0.00001 0.00006 -0.00000 0.00001 0.00001 0.00013 -0.00010 0.00008 -0.00012 -0.00045 -0.00004 -0.00053 0.00002 -0.00012 0.00016 0.00001 -0.00005 -0.00003 -0.00018 -0.00017 -0.00002 0.00014 0.00011 0.00028 -0.00107 -0.00146 0.00008 -0.00121 -0.00160 -0.00006 0.00005 0.00013 -0.00010 -0.00002 -0.00032 -0.00029 -0.00015 -0.00012 -0.00008 -0.00017 -0.00016 -0.00025 0.00018 0.00018 0.00026 0.00026 0.00008 0.00006 0.00017 0.00015 0.00017 0.00008 0.00012 0.00004 -0.00046 -0.00010 -0.00006 -0.00041 -0.00005 -0.00001 -0.00018 -0.00023 -0.00018 -0.00023 -0.00000 0.00009 0.00005 0.00014 0.00087 0.00048 0.00074 -0.00023 -0.00028 -0.00026 0.00004 0.00000 0.00002 -0.00066 -0.00070 -0.00069 -0.00008 -0.00019 -0.00025 -0.00045 -0.00056 -0.00062 -0.00106 -0.00117 -0.00124 -0.00063 0.00011 0.00047 2.59411 2.65631 2.04901 2.70150 2.73300 2.69829 2.73020 2.67639 2.68119 2.58089 2.05005 2.04769 2.60540 3.01491 2.57340 2.05032 2.66553 2.04826 2.04673 2.89374 3.47121 3.46603 2.77505 2.76908 2.98244 2.07174 2.06605 2.06215 2.06496 2.07256 2.05729 1.59352 2.11758 2.08616 2.07883 2.11688 2.07531 2.08702 2.02928 2.18068 2.07320 2.10612 2.09457 2.08250 2.10994 2.06839 2.10486 2.08069 2.09226 2.10954 2.05544 2.19528 2.01314 2.10201 2.07021 2.11096 2.08753 2.10777 2.08720 2.14772 2.07801 2.05663 1.98493 1.99371 2.05635 1.81229 1.59678 1.96697 1.94117 2.00930 1.94424 1.95229 1.70426 1.88849 1.95044 1.90199 1.90768 1.90154 1.90198 1.89957 1.89630 1.96015 1.90767 1.88932 1.89723 1.91210 1.48783 3.34656 2.98251 -0.03907 3.00647 3.14074 -0.09691 -0.04372 3.13749 3.05981 -0.04216 0.10791 -3.04103 -2.93699 0.19725 -1.32214 0.92150 3.07984 1.72507 -2.31447 -0.15614 -0.09931 3.04237 3.04916 -0.09235 -3.02204 0.34005 0.11203 -2.80906 0.02207 -3.11917 -3.11961 0.02234 0.00679 -3.13047 -3.13472 0.01120 0.05155 -3.13006 -3.09040 0.01117 -0.05057 3.13556 2.89340 -0.20365 -1.05823 1.01814 -2.89623 2.29917 -1.90764 0.46117 0.05748 -3.12402 -3.08855 0.01314 -0.03537 3.06220 -3.13752 -0.03996 0.87850 -1.29877 2.99777 1.18196 -2.99879 -0.92482 -1.09183 1.01059 3.08457 -3.06701 -0.96458 1.10939 2.90510 -1.28861 0.83729 -1.13999 0.94949 3.07540 0.71755 2.80703 -1.35025 -0.44505 -2.45882 1.83185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.004510 0.000781 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.267886e-07 0.000000 1.372746 0.000000 2.442616 1.429533 0.000000 2.779640 2.426750 1.427870 0.000000 2.390612 2.786528 2.471424 1.416289 0.000000 1.405653 2.422177 2.846551 2.420189 1.365754 0.000000 1.084298 2.127740 3.421671 3.863000 3.365682 2.152767 0.000000 3.790105 2.549002 1.444828 2.472438 3.776148 4.287667 4.671355 0.000000 4.197391 3.736463 2.465454 1.418845 2.446813 3.702938 5.279892 2.835747 0.000000 3.383234 3.870996 3.441906 2.156255 1.084841 2.133211 4.271464 4.625803 2.644207 0.000000 2.160458 3.395977 3.929843 3.408708 2.134964 1.083585 2.473246 5.370444 4.580275 2.473977 0.000000 5.041931 4.246122 2.823576 2.413554 3.695343 4.832450 6.103548 2.451916 1.361780 4.002416 5.793964 0.000000 4.857586 3.760932 2.417525 2.778299 4.193959 5.046204 5.832034 1.378673 2.396233 4.796081 6.102541 1.410544 0.000000 4.798346 4.583942 3.439108 2.159805 2.647061 4.009742 5.859703 3.920273 1.084982 2.379779 4.700736 2.133375 3.390506 0.000000 6.098865 5.329055 3.907031 3.403747 4.575452 5.795687 7.166940 3.417562 2.130579 4.696744 6.705938 1.083889 2.162013 2.474239 0.000000 5.842220 4.661072 3.405435 3.860245 5.275139 6.111758 6.773182 2.127044 3.359075 5.851841 7.173989 2.142365 1.083112 4.263265 2.451908 0.000000 4.574423 3.226001 2.707084 3.962079 5.148046 5.396791 5.222789 1.595348 4.395675 6.074897 6.450373 3.846425 2.515658 5.474320 4.664150 2.645105 0.000000 2.428010 1.446270 2.485267 3.752101 4.223414 3.729924 2.628164 2.981744 4.933222 5.305943 4.585290 5.163880 4.338412 5.870259 6.219397 5.015516 2.956034 0.000000 3.079301 2.405434 3.338939 4.450713 4.837256 4.302320 3.084336 3.794504 5.567915 5.862649 5.052122 5.790800 5.016655 6.454417 6.798063 5.647750 3.844936 1.468463 0.000000 2.911777 2.750814 3.891506 4.783044 4.854874 4.085523 2.622775 4.629705 6.004977 5.825223 4.636306 6.433851 5.830642 6.778963 7.456117 6.558304 4.844175 2.133497 1.096317 0.000000 4.081200 3.340216 4.203600 5.421822 5.897443 5.359520 3.968293 4.383845 6.470557 6.933841 6.092181 6.536437 5.600273 7.406484 7.507580 6.070997 4.057153 2.096616 1.093311 1.782056 0.000000 3.380211 2.596502 3.109470 4.101267 4.634396 4.364551 3.648421 3.449123 5.041545 5.591780 5.185747 5.185328 4.483181 5.912391 6.129157 5.100444 3.758503 2.099174 1.091246 1.780622 1.776682 0.000000 2.956942 2.457380 3.637460 4.823060 5.081853 4.328329 2.717520 4.130686 6.072147 6.147910 4.991436 6.355759 5.506539 6.969929 7.415929 6.128511 3.774014 1.465375 2.430371 2.733046 2.653296 3.368569 0.000000 4.007333 3.364821 4.402172 5.697345 6.087557 5.390568 3.738259 4.608865 6.862083 7.164728 6.066133 6.978649 5.969643 7.818062 8.003975 6.437018 3.898249 2.089367 2.706928 3.148640 2.467119 3.668799 1.092728 0.000000 2.871188 2.869232 4.234856 5.238740 5.214794 4.220431 2.241497 4.972158 6.585372 6.234406 4.673903 7.044214 6.333056 7.390521 8.123314 7.040883 4.805480 2.137812 2.678890 2.521826 2.968225 3.698275 1.096743 1.774189 0.000000 3.093142 2.630393 3.617584 4.724937 4.987734 4.311180 2.999970 4.081379 5.928453 6.015769 4.973496 6.216790 5.402972 6.803199 7.258356 6.019424 3.701732 2.094471 3.366647 3.701735 3.661989 4.179356 1.088679 1.772582 1.785398 0.000000 3.786865 2.499536 2.745119 4.167979 5.056759 4.917608 4.170167 2.386914 5.010119 6.101974 5.889782 4.811739 3.657375 6.063962 5.763984 4.036518 1.686144 1.578241 2.295276 3.318370 2.411129 2.497740 2.465412 2.510399 3.433116 2.827236 0.000000 4.611459 3.297741 3.326979 4.722253 5.732581 5.698200 5.009540 2.618554 5.389736 6.747803 6.692296 4.983330 3.700546 6.466284 5.843202 3.851559 1.531299 2.403097 2.885731 3.960232 2.766569 2.945785 3.172948 2.991949 4.162514 3.497954 0.843255 0.000000 4.800803 3.685122 3.509792 4.670143 5.614126 5.663624 5.293671 2.885069 5.260206 6.538828 6.609445 4.920094 3.791550 6.258326 5.738394 3.961286 1.836959 3.402248 4.672890 5.520373 4.838286 4.957378 3.521656 3.628526 4.568008 2.974130 2.587787 2.657744 0.000000 6.340184 4.973622 4.307836 5.399850 6.713339 7.112056 6.986051 2.939324 5.466226 7.552748 8.183894 4.521062 3.132567 6.503899 5.015302 2.573192 1.834041 4.573680 5.142206 6.220683 5.099907 4.879299 5.367410 5.231349 6.418704 5.366328 3.065426 2.419901 3.056083 0.000000 0.5501323 0.3882990 0.2740620 1 -1465.72496858 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.80D-14 1.08D-09 XBig12= 1.34D+02 6.06D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.80D-14 1.08D-09 XBig12= 1.16D+01 5.79D-01. 90 vectors produced by pass 2 Test12= 2.80D-14 1.08D-09 XBig12= 3.67D-01 1.79D-01. 90 vectors produced by pass 3 Test12= 2.80D-14 1.08D-09 XBig12= 4.77D-03 1.43D-02. 90 vectors produced by pass 4 Test12= 2.80D-14 1.08D-09 XBig12= 4.32D-05 7.30D-04. 90 vectors produced by pass 5 Test12= 2.80D-14 1.08D-09 XBig12= 3.95D-07 5.57D-05. 90 vectors produced by pass 6 Test12= 2.80D-14 1.08D-09 XBig12= 3.54D-09 4.34D-06. 41 vectors produced by pass 7 Test12= 2.80D-14 1.08D-09 XBig12= 2.38D-11 3.69D-07. 3 vectors produced by pass 8 Test12= 2.80D-14 1.08D-09 XBig12= 1.55D-13 2.86D-08. 3 vectors produced by pass 9 Test12= 2.80D-14 1.08D-09 XBig12= 1.12D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 677 with 93 vectors. Isotropic polarizability for W= 0.000000 222.14 Bohr**3. 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0.36632 0.29001 0.18044 0.14576 0.11359 0.31274 0.17342 0.14487 0.08295 0.04170 0.04116 0.03959 0.03467 0.03734 1.09540 0.89597 0.25146 0.30116 0.23242 0.84086 0.58581 0.66460 0.55486 0.76100 0.38470 0.56851 0.34273 -0.33468 -0.00701 -0.02000 -0.07973 0.00829 0.00730 0.00772 0.00693 0.00427 1.10438 0.88485 0.22696 0.22013 0.18848 0.73979 0.53378 0.52112 0.46318 0.49000 0.34704 0.32920 0.16980 0.13263 0.04707 0.00159 -0.01847 0.01745 0.00984 0.01592 0.01233 0.00704 0.27191 0.47411 0.03717 -0.00507 0.00613 0.01177 0.00326 0.27221 0.47626 0.03187 0.01030 0.01274 0.00465 0.00373 0.27188 0.47412 0.02317 -0.00009 0.00642 0.00772 0.00712 1.10437 0.88486 0.21626 0.21125 0.20941 0.73744 0.51375 0.50584 0.50129 0.50171 0.30390 0.26721 0.25870 0.05147 0.00519 0.01057 -0.03764 0.01473 0.00905 0.01209 0.01899 0.00712 0.27231 0.47816 0.03024 -0.01950 0.01273 0.00440 0.00410 0.27261 0.47959 0.06102 0.01614 0.00504 0.01242 0.00396 0.27211 0.46540 0.01720 0.02555 0.00452 0.00557 0.01163 0.21556 0.40754 0.14468 -0.05230 0.01227 0.02797 0.00299 0.25782 0.53886 0.12260 -0.07225 0.00894 0.00751 0.00362 0.77752 1.18743 0.89448 1.08838 0.98675 1.06276 -0.08632 -0.07201 -0.10306 -0.04172 1.54158 1.54191 1.54727 0.42957 0.42890 0.41887 0.38728 0.38412 0.33056 1.04525 1.03400 0.85487 0.54206 0.54598 0.26407 0.00812 0.00354 0.00308 0.00044 0.00031 0.77752 1.18743 0.89443 1.08852 0.98639 1.06746 -0.10647 -0.07052 -0.07354 -0.08417 1.54299 1.54563 1.54220 0.42694 0.42200 0.42846 0.37287 0.34637 0.38039 1.00038 0.91226 1.02983 0.49602 0.35878 0.51075 0.00206 0.00159 0.00350 0.00331 0.00567 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 C C C C C C H C C H H C C H H H B N C H H H C H H H H H Cl Cl -0.419620 0.223077 -0.135666 0.261668 -0.208140 -0.573030 0.181396 0.509986 -0.204781 0.190629 0.236806 -0.549622 -0.049504 0.207085 0.240697 0.162274 -0.781574 -0.072576 -0.444107 0.200734 0.188244 0.209660 -0.307561 0.217567 0.149223 0.198014 0.241275 0.132901 -0.005982 0.000928 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 19 23 29 30 C C C C C C C C C C B N C C Cl Cl -0.238224 0.223077 -0.135666 0.261668 -0.017511 -0.336224 0.509986 0.002304 -0.308924 0.112770 -0.648672 0.168699 0.154530 0.257243 -0.005982 0.000928 -0.00000 246.202 10.463 271.678 2.756 20.686 148.538 228.685 7.967 260.232 5.326 22.145 156.829 -664.6693 -0.0021 0.0003 0.0007 5.0159 10.1192 16.3831 27.5992 80.1683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -664.6620 26.6164 79.8556 99.4499 128.9532 147.4127 169.7892 186.4003 203.6574 226.1765 232.7653 259.8019 286.4047 304.4746 329.4336 367.2974 421.8719 479.2310 487.6067 509.3711 518.9399 546.6342 580.8534 614.2326 652.9254 672.4911 684.4539 733.3641 780.3569 801.7844 803.3096 810.6188 840.0001 867.7363 928.2495 931.0907 938.2650 963.5784 1008.6643 1019.7964 1037.2154 1057.8691 1065.6461 1075.1700 1128.4369 1130.5118 1143.5316 1183.4935 1197.8654 1205.9417 1235.3828 1237.1516 1249.4396 1277.3966 1323.1018 1367.3910 1389.6292 1404.7883 1419.1847 1449.1676 1470.3442 1477.3580 1481.7551 1497.0109 1503.4645 1512.8294 1522.2735 1568.5881 1649.6221 1668.7648 1692.9591 2946.7907 3024.6182 3035.1549 3104.2180 3105.4002 3141.5461 3166.2443 3187.2702 3189.2192 3198.6972 3205.7173 3215.4872 3219.8309 1.2756 4.8225 7.8315 5.3288 3.2352 4.6117 3.8650 3.3929 8.5549 3.9755 1.1259 1.1917 5.3909 3.5417 5.9388 4.1893 2.9039 3.6591 4.1885 4.7592 3.9969 5.6014 4.1351 3.9785 3.5474 2.1837 2.7320 2.6967 1.5143 1.7076 4.7310 3.8330 2.9279 3.2738 1.2229 3.1239 1.5344 1.4112 1.3325 1.3473 3.1461 3.5253 1.5956 1.1804 2.0083 1.8904 1.3152 1.3585 1.4393 1.3295 2.2775 1.9964 2.2164 1.9648 2.1004 2.8161 1.7831 2.3160 2.5714 1.1545 1.8094 1.2196 1.0527 1.0544 1.1633 1.6473 1.2439 4.3698 6.5566 5.2243 6.4251 1.0159 1.0390 1.0391 1.0986 1.0977 1.1039 1.1023 1.0876 1.0871 1.0914 1.0937 1.0982 1.0944 0.3320 0.0020 0.0294 0.0311 0.0317 0.0590 0.0656 0.0695 0.2091 0.1198 0.0359 0.0474 0.2605 0.1934 0.3797 0.3330 0.3045 0.4951 0.5867 0.7275 0.6342 0.9861 0.8220 0.8844 0.8910 0.5818 0.7541 0.8545 0.5433 0.6468 1.7987 1.4839 1.2172 1.4524 0.6208 1.5956 0.7959 0.7720 0.7987 0.8255 1.9941 2.3244 1.0676 0.8040 1.5067 1.4235 1.0133 1.1211 1.2168 1.1392 2.0479 1.8003 2.0386 1.8890 2.1664 3.1023 2.0287 2.6929 3.0514 1.4285 2.3047 1.5684 1.3617 1.3922 1.5493 2.2212 1.6984 6.3347 10.5124 8.5717 10.8499 5.1974 5.6002 5.6401 6.2373 6.2368 6.4190 6.5106 6.5096 6.5145 6.5795 6.6224 6.6900 6.6850 1680.5476 0.7203 0.3577 1.7153 1.0499 4.3039 9.2788 2.4061 4.6316 1.3850 0.0702 2.5746 1.9796 0.3480 3.8509 5.6983 4.4997 1.8901 3.3948 3.2122 7.3988 3.0366 40.2806 26.7189 52.8388 24.7689 11.0215 23.9666 14.1939 35.0691 33.8602 130.3602 138.0706 20.7704 178.0667 37.1340 41.2134 1.9347 0.3532 0.3288 73.7798 24.0670 25.4434 9.8863 1.6526 51.1375 25.4987 20.0745 47.4096 15.9766 5.8231 14.4201 13.8072 35.6336 2.2554 7.6838 20.7810 54.3970 29.3643 3.1234 3.1604 1.2841 3.8313 24.8584 15.2527 14.0295 34.2320 24.8788 2.4936 7.2716 2.3297 1888.5556 26.1942 68.3498 41.2973 7.1442 16.1087 8.7759 1.3289 1.1901 15.7196 17.5000 17.1385 11.2322 -0.01 -0.00 -0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.05 0.10 -0.08 -0.03 -0.05 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.05 -0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.04 -0.04 -0.04 -0.00 -0.01 -0.00 0.53 0.48 0.25 0.52 -0.01 0.35 0.00 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