Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6725,.8771,-.2475;-.1269,.0204,-1.0425;.2447,2.1939,-.4419;.537,.5198,1.0923;2.0938,.7445,-.6024;-1.9447,-.1235,-.5613;2.7605,-.3937,-.3876;1.0669,-2.8991,-1.1669;-3.3476,2.8141,-1.0374;-2.6811,.038,2.8717;3.3329,-1.3094,-.2143;3.5267,-1.3711,.7335;-2.7862,.0641,-.098;-2.9009,1.1046,-.1341;2.7478,-2.1262,-.452;-2.6355,-.2188,.894;-2.9899,2.5542,-.1797;-2.0768,2.8689,-.1861;1.882,-3.2891,-.8166;1.6074,-3.7165,.0088;-2.3489,-.6423,2.2728;-1.387,-.5883,2.3488;2.2927,1.0655,-1.4906; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 664.6282028341 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.924e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6725,.8771,-.2475;-.1269,.0204,-1.0425;.2447,2.1939,-.4419;.537,.5198,1.0923;2.0938,.7445,-.6024;-1.9447,-.1235,-.5613;2.7605,-.3937,-.3876;1.0669,-2.8991,-1.1669;-3.3476,2.8141,-1.0374;-2.6811,.038,2.8717;3.3329,-1.3094,-.2143;3.5267,-1.3711,.7335;-2.7862,.0641,-.098;-2.9009,1.1046,-.1341;2.7478,-2.1262,-.452;-2.6355,-.2188,.894;-2.9899,2.5542,-.1797;-2.0768,2.8689,-.1861;1.882,-3.2891,-.8166;1.6074,-3.7165,.0088;-2.3489,-.6423,2.2728;-1.387,-.5883,2.3488;2.2927,1.0655,-1.4906; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1633 GEPOL Volume 1063.8841 GEPOL Surface-area 800.5953 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -782.16204995 664.62820283 -1446.79025279 -2393.97640234 947.18614956 -0.15308169 -1559.35699370 777.19494375 2.00639107 45.999975699713 45.999975699713 91.999951399426 -49.255887779971 -4.185560779759 -53.441448559730 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8581 -681.6134 -681.6115 -532.1641 -531.9606 -531.2771 -531.2495 -531.1917 -530.7601 -192.1776 -35.6739 -34.4076 -34.3192 -32.5799 -32.3361 -31.2365 -31.0324 -31.0184 -30.4590 -17.8190 -17.6786 -17.5854 -17.5022 -17.3343 -16.7803 -16.7149 -16.5818 -16.0997 -15.3425 -15.1312 -13.9225 -13.7520 -13.1420 -13.1195 -12.9500 -12.8636 -12.8260 -12.6545 -12.1980 -12.0175 -11.5832 -11.4207 -11.1339 -10.9831 -10.9375 -10.5806 2.8617 3.1954 3.8312 4.2811 4.7205 5.2559 5.6904 5.8000 5.9388 7.6034 7.9348 8.0776 8.2838 9.1326 9.4254 9.6963 10.4680 12.3823 12.6478 13.3952 14.8494 20.5596 21.0710 21.7951 22.1351 22.7712 23.2219 23.6874 24.0936 24.4799 24.7414 25.5755 25.8914 25.9589 26.0141 26.7621 27.0010 27.4375 27.9175 28.0403 28.6776 29.5202 29.8594 30.2601 30.7562 30.8643 31.4099 31.5286 31.7275 31.9129 32.0955 32.7287 32.8696 33.0959 33.3463 33.8233 34.1656 34.8084 35.1773 35.7806 35.9414 36.3547 37.1205 37.4972 38.0927 38.7223 40.1583 41.2206 42.3476 45.0307 45.8861 45.9942 46.3100 46.4162 46.6541 46.8325 47.2019 47.2712 47.3287 47.6104 47.6352 47.6975 48.1036 48.1684 48.4384 48.7022 48.8150 48.8868 49.0613 49.3725 49.6974 50.0436 51.6639 52.0589 52.2077 52.4105 53.3738 56.4114 61.8884 64.5582 64.6387 64.8633 65.7538 66.5608 67.1450 68.1406 68.5900 70.4336 71.9245 71.9633 72.3014 72.9509 76.2628 76.4560 78.4472 80.5693 82.6628 87.3610 88.7897 88.9224 270.5418 687.3199 687.9353 691.4283 693.9111 696.9248 697.4072 889.9132 890.6693 898.8296 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.710371 -0.416976 -0.403084 -0.400598 -0.774712 0.515804 0.546775 0.489638 0.493653 0.492272 -0.862021 0.513776 -0.864125 0.521889 0.517298 0.520757 -0.856013 0.488588 -0.853915 0.490026 -0.853922 0.487253 0.497264 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2896 9.4170 9.4031 9.4006 8.7747 0.4842 0.4532 0.5104 0.5063 0.5077 8.8620 0.4862 8.8641 0.4781 0.4827 0.4792 8.8560 0.5114 8.8539 0.5100 8.8539 0.5127 0.5027 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7104 -0.4170 -0.4031 -0.4006 -0.7747 0.5158 0.5468 0.4896 0.4937 0.4923 -0.8620 0.5138 -0.8641 0.5219 0.5173 0.5208 -0.8560 0.4886 -0.8539 0.4900 -0.8539 0.4873 0.4973 3.6491 0.9933 0.9967 0.9969 1.8728 0.7524 0.7114 0.7466 0.7420 0.7432 1.7426 0.7253 1.7465 0.7492 0.7555 0.7512 1.7337 0.7572 1.7323 0.7452 1.7353 0.7555 0.7350 3.6491 0.9933 0.9967 0.9969 1.8728 0.7524 0.7114 0.7466 0.7420 0.7432 1.7426 0.7253 1.7465 0.7492 0.7555 0.7512 1.7337 0.7572 1.7323 0.7452 1.7353 0.7555 0.7350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8559 0.9369 0.9434 0.8386 0.2684 0.7248 0.6542 0.4366 0.7435 0.7424 0.7436 0.7230 0.5300 0.5110 0.5177 0.2387 0.2246 0.2348 0.7283 0.7455 0.7356 0 1 0 2 0 3 0 4 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007699664 -782.101039050683 -4.09581 3.43740 -0.65841 -7.92585 6.36391 -1.56195 2.05020 -1.44357 0.60663 1.80033 4.57607 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6731,.8775,-.2419;-.1276,.0216,-1.0393;.2439,2.194,-.4335;.5424,.5157,1.0967;2.0921,.7459,-.6031;-1.9348,-.1203,-.5605;2.7596,-.3911,-.3799;1.0524,-2.8984,-1.1637;-3.3489,2.8065,-1.039;-2.6811,.042,2.867;3.3312,-1.3076,-.2137;3.5325,-1.3707,.7322;-2.7799,.0602,-.1016;-2.8978,1.1003,-.1292;2.7431,-2.1218,-.4521;-2.6341,-.2297,.8889;-2.9868,2.5496,-.182;-2.0744,2.8669,-.1944;1.8704,-3.278,-.8177;1.6041,-3.7162,.0007;-2.3451,-.6379,2.2698;-1.3845,-.5838,2.3533;2.2896,1.0621,-1.4939; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 665.2063340750 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.919e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6731,.8775,-.2419;-.1276,.0216,-1.0393;.2439,2.194,-.4335;.5424,.5157,1.0967;2.0921,.7459,-.6031;-1.9348,-.1203,-.5605;2.7596,-.3911,-.3799;1.0524,-2.8984,-1.1637;-3.3489,2.8065,-1.039;-2.6811,.042,2.867;3.3312,-1.3076,-.2137;3.5325,-1.3707,.7322;-2.7799,.0602,-.1016;-2.8978,1.1003,-.1292;2.7431,-2.1218,-.4521;-2.6341,-.2297,.8889;-2.9868,2.5496,-.182;-2.0744,2.8669,-.1944;1.8704,-3.278,-.8177;1.6041,-3.7162,.0007;-2.3451,-.6379,2.2698;-1.3845,-.5838,2.3533;2.2896,1.0621,-1.4939; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1632 GEPOL Volume 1062.9755 GEPOL Surface-area 799.7622 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16225725 665.20633408 -1447.36859132 -2395.13217059 947.76357927 -0.15249986 -1559.36751431 777.20525706 2.00637798 45.999975451954 45.999975451954 91.999950903909 -49.257701848487 -4.185801621403 -53.443503469891 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8606 -681.6241 -681.6164 -532.1522 -531.9624 -531.2756 -531.2437 -531.1574 -530.7564 -192.1820 -35.6755 -34.4103 -34.3279 -32.5783 -32.3424 -31.2351 -31.0466 -31.0310 -30.4556 -17.8231 -17.6788 -17.5883 -17.5234 -17.3390 -16.7723 -16.7138 -16.6207 -16.1010 -15.3446 -15.1368 -13.9317 -13.7548 -13.1470 -13.1205 -12.9465 -12.8638 -12.8233 -12.6557 -12.2012 -12.0274 -11.5907 -11.4187 -11.1268 -10.9788 -10.9389 -10.5772 2.8721 3.2115 3.8348 4.2899 4.7254 5.2784 5.6966 5.8083 5.9728 7.6011 7.9439 8.0806 8.2972 9.1307 9.4430 9.7116 10.4789 12.3853 12.6290 13.4055 14.8389 20.5422 21.0868 21.7895 22.1245 22.7517 23.2320 23.6690 24.0915 24.4859 24.7396 25.5687 25.9044 25.9650 26.0763 26.7283 26.9801 27.4302 27.9354 28.0466 28.6786 29.5223 29.8633 30.2686 30.7594 30.8841 31.4269 31.5383 31.7360 31.9108 32.1060 32.7312 32.8861 33.0944 33.3516 33.8359 34.1769 34.8105 35.2021 35.7955 35.9626 36.3559 37.1206 37.5026 38.0955 38.7305 40.1519 41.2285 42.3616 45.0430 45.8566 45.9952 46.3081 46.4181 46.6602 46.7999 47.2007 47.2773 47.3347 47.6190 47.6381 47.6843 48.1090 48.1736 48.4419 48.6849 48.7944 48.8571 49.0682 49.3786 49.7093 50.0600 51.6704 52.0937 52.1942 52.4177 53.3935 56.4040 61.8896 64.6485 64.6901 64.8548 65.7547 66.5811 67.0740 68.1816 68.7006 70.4573 71.9310 72.1063 72.3069 72.9800 76.3589 76.4860 78.4997 80.5944 82.6728 87.3638 88.7654 88.9163 270.5335 687.3499 687.9651 691.4157 693.9114 696.9267 697.4164 889.8892 890.6715 898.8272 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.710887 -0.418049 -0.402751 -0.400077 -0.774412 0.515715 0.546890 0.489455 0.493590 0.492244 -0.862008 0.513905 -0.864851 0.521770 0.517702 0.520990 -0.856213 0.488549 -0.853720 0.489773 -0.853997 0.487273 0.497335 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2891 9.4180 9.4028 9.4001 8.7744 0.4843 0.4531 0.5105 0.5064 0.5078 8.8620 0.4861 8.8649 0.4782 0.4823 0.4790 8.8562 0.5115 8.8537 0.5102 8.8540 0.5127 0.5027 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7109 -0.4180 -0.4028 -0.4001 -0.7744 0.5157 0.5469 0.4895 0.4936 0.4922 -0.8620 0.5139 -0.8649 0.5218 0.5177 0.5210 -0.8562 0.4885 -0.8537 0.4898 -0.8540 0.4873 0.4973 3.6482 0.9921 0.9973 0.9978 1.8730 0.7530 0.7113 0.7468 0.7421 0.7432 1.7428 0.7252 1.7459 0.7493 0.7551 0.7510 1.7332 0.7574 1.7322 0.7454 1.7350 0.7555 0.7351 3.6482 0.9921 0.9973 0.9978 1.8730 0.7530 0.7113 0.7468 0.7421 0.7432 1.7428 0.7252 1.7459 0.7493 0.7551 0.7510 1.7332 0.7574 1.7322 0.7454 1.7350 0.7555 0.7351 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8525 0.9372 0.9441 0.8396 0.2678 0.7247 0.6527 0.4371 0.7437 0.7424 0.7436 0.7228 0.5300 0.5115 0.5179 0.2382 0.2240 0.2343 0.7282 0.7457 0.7356 0 1 0 2 0 3 0 4 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007710112 -782.101160674263 -4.10486 3.45401 -0.65084 -7.93627 6.35161 -1.58467 2.01090 -1.40289 0.60801 1.81781 4.62051 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6753,.8778,-.2308;-.1302,.0239,-1.0315;.241,2.1937,-.4133;.5538,.506,1.1049;2.0901,.7496,-.6037;-1.9122,-.1238,-.5587;2.7595,-.3878,-.3781;1.0253,-2.8902,-1.1597;-3.3543,2.7952,-1.0383;-2.6826,.0436,2.861;3.3262,-1.3055,-.2123;3.538,-1.3647,.7314;-2.7626,.0501,-.1066;-2.8899,1.0883,-.1458;2.7295,-2.114,-.4473;-2.6156,-.2237,.888;-2.9826,2.5377,-.1854;-2.0716,2.8594,-.2081;1.8473,-3.2582,-.8199;1.5921,-3.7154,-.0122;-2.3392,-.634,2.2655;-1.3804,-.5786,2.3628;2.2827,1.0574,-1.499; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 666.3971800326 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.919e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6753,.8778,-.2308;-.1302,.0239,-1.0315;.241,2.1937,-.4133;.5538,.506,1.1049;2.0901,.7496,-.6037;-1.9122,-.1238,-.5587;2.7595,-.3878,-.3781;1.0253,-2.8902,-1.1597;-3.3543,2.7952,-1.0383;-2.6826,.0436,2.861;3.3262,-1.3055,-.2123;3.538,-1.3647,.7314;-2.7626,.0501,-.1066;-2.8899,1.0883,-.1458;2.7295,-2.114,-.4473;-2.6156,-.2237,.888;-2.9826,2.5377,-.1854;-2.0716,2.8594,-.2081;1.8473,-3.2582,-.8199;1.5921,-3.7154,-.0122;-2.3392,-.634,2.2655;-1.3804,-.5786,2.3628;2.2827,1.0574,-1.499; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1633 GEPOL Volume 1061.6161 GEPOL Surface-area 798.5424 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16258653 666.39718003 -1448.55976657 -2397.50660686 948.94684030 -0.15185399 -1559.38483789 777.22225136 2.00635640 45.999975062605 45.999975062605 91.999950125210 -49.260058976604 -4.186215988209 -53.446274964812 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8684 -681.6416 -681.6257 -532.1253 -531.9633 -531.2751 -531.2492 -531.1383 -530.7560 -192.1941 -35.6810 -34.4173 -34.3417 -32.5700 -32.3509 -31.2394 -31.0785 -31.0325 -30.4570 -17.8307 -17.6691 -17.5838 -17.5593 -17.3416 -16.7598 -16.7165 -16.6694 -16.1081 -15.3496 -15.1466 -13.9454 -13.7533 -13.1529 -13.1259 -12.9431 -12.8660 -12.8186 -12.6596 -12.2059 -12.0421 -11.6034 -11.4194 -11.1231 -10.9822 -10.9473 -10.5790 2.8877 3.2321 3.8389 4.2953 4.7305 5.3181 5.7040 5.8146 6.0166 7.5954 7.9578 8.0838 8.3336 9.1231 9.4792 9.7403 10.4700 12.3802 12.6017 13.4122 14.8159 20.5229 21.1030 21.7629 22.1100 22.7464 23.2465 23.6522 24.0962 24.4810 24.7421 25.5561 25.9112 25.9701 26.1300 26.6844 26.9997 27.4563 27.9348 28.0448 28.6827 29.5251 29.8752 30.2828 30.7731 30.9203 31.4325 31.5203 31.7424 31.9245 32.1234 32.7388 32.9216 33.0976 33.3603 33.8668 34.1966 34.8185 35.2108 35.8165 35.9721 36.3469 37.1343 37.5378 38.0871 38.7351 40.2178 41.1876 42.3447 45.0363 45.8228 45.9981 46.2913 46.4402 46.6658 46.7813 47.2046 47.2604 47.3321 47.6190 47.6353 47.6631 48.1045 48.1775 48.4604 48.6982 48.7638 48.8411 49.0922 49.3743 49.7360 50.0855 51.6672 52.1309 52.1966 52.4548 53.4086 56.3919 61.9091 64.6778 64.8280 64.8839 65.7416 66.6128 66.9507 68.2268 68.9227 70.5141 71.9211 72.2434 72.3258 73.0432 76.4998 76.5230 78.6117 80.6099 82.7088 87.3220 88.7410 88.9058 270.5190 687.3923 687.9815 691.4747 693.9269 697.0226 697.4263 889.8465 890.6749 898.8064 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711607 -0.420162 -0.402101 -0.398966 -0.773501 0.515482 0.546818 0.489460 0.493437 0.492409 -0.861853 0.514239 -0.866230 0.521120 0.518365 0.520888 -0.856420 0.488420 -0.853936 0.489778 -0.853838 0.487535 0.497453 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2884 9.4202 9.4021 9.3990 8.7735 0.4845 0.4532 0.5105 0.5066 0.5076 8.8619 0.4858 8.8662 0.4789 0.4816 0.4791 8.8564 0.5116 8.8539 0.5102 8.8538 0.5125 0.5025 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7116 -0.4202 -0.4021 -0.3990 -0.7735 0.5155 0.5468 0.4895 0.4934 0.4924 -0.8619 0.5142 -0.8662 0.5211 0.5184 0.5209 -0.8564 0.4884 -0.8539 0.4898 -0.8538 0.4875 0.4975 3.6467 0.9898 0.9984 0.9994 1.8740 0.7540 0.7115 0.7470 0.7422 0.7430 1.7430 0.7250 1.7438 0.7501 0.7543 0.7507 1.7329 0.7577 1.7316 0.7453 1.7351 0.7552 0.7350 3.6467 0.9898 0.9984 0.9994 1.8740 0.7540 0.7115 0.7470 0.7422 0.7430 1.7430 0.7250 1.7438 0.7501 0.7543 0.7507 1.7329 0.7577 1.7316 0.7453 1.7351 0.7552 0.7350 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8456 0.9377 0.9456 0.8418 0.1003 0.2669 0.7245 0.6497 0.4382 0.7436 0.7426 0.7435 0.7225 0.5296 0.5126 0.5173 0.2381 0.2233 0.2347 0.7279 0.7458 0.7355 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007734584 -782.101274055683 -4.12119 3.48952 -0.63167 -7.92836 6.33448 -1.59388 1.91011 -1.32125 0.58886 1.81279 4.60774 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6779,.8778,-.2211;-.132,.0248,-1.024;.2364,2.1926,-.3931;.5642,.496,1.1115;2.0892,.7551,-.6032;-1.8813,-.1208,-.5556;2.7604,-.3842,-.3778;.9955,-2.8717,-1.1544;-3.3579,2.7798,-1.0436;-2.6841,.05,2.8528;3.3203,-1.304,-.2107;3.54,-1.3602,.7313;-2.741,.0398,-.1132;-2.8772,1.0769,-.1441;2.7131,-2.106,-.4427;-2.6025,-.2386,.8824;-2.9792,2.5268,-.1923;-2.0695,2.8519,-.2238;1.822,-3.2376,-.8238;1.5764,-3.7162,-.0247;-2.3323,-.6295,2.2642;-1.3746,-.57,2.3715;2.2757,1.054,-1.5028; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 667.6376456811 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.923e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6779,.8778,-.2211;-.132,.0248,-1.024;.2364,2.1926,-.3931;.5642,.496,1.1115;2.0892,.7551,-.6032;-1.8813,-.1208,-.5556;2.7604,-.3842,-.3778;.9955,-2.8717,-1.1544;-3.3579,2.7798,-1.0436;-2.6841,.05,2.8528;3.3203,-1.304,-.2107;3.54,-1.3602,.7313;-2.741,.0398,-.1132;-2.8772,1.0769,-.1441;2.7131,-2.106,-.4427;-2.6025,-.2386,.8824;-2.9792,2.5268,-.1923;-2.0695,2.8519,-.2238;1.822,-3.2376,-.8238;1.5764,-3.7162,-.0247;-2.3323,-.6295,2.2642;-1.3746,-.57,2.3715;2.2757,1.054,-1.5028; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1634 GEPOL Volume 1060.2858 GEPOL Surface-area 797.2694 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16303218 667.63764568 -1449.80067786 -2399.97113457 950.17045671 -0.15123744 -1559.38489053 777.22185835 2.00635748 45.999974744492 45.999974744492 91.999949488984 -49.260008724403 -4.186441649088 -53.446450373491 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8892 -681.6564 -681.6375 -532.1057 -531.9678 -531.2661 -531.2514 -531.1556 -530.7601 -192.2090 -35.6942 -34.4329 -34.3558 -32.5470 -32.3570 -31.2353 -31.0790 -31.0255 -30.4647 -17.8404 -17.6479 -17.5900 -17.5750 -17.3416 -16.7501 -16.7148 -16.6838 -16.1222 -15.3599 -15.1582 -13.9599 -13.7502 -13.1585 -13.1280 -12.9426 -12.8708 -12.8133 -12.6624 -12.2147 -12.0554 -11.6186 -11.4294 -11.1129 -10.9751 -10.9557 -10.5868 2.8938 3.2390 3.8421 4.2891 4.7314 5.3570 5.7087 5.8173 6.0362 7.5865 7.9608 8.0849 8.3525 9.1399 9.5146 9.7439 10.4451 12.3656 12.5876 13.4065 14.7990 20.5018 21.1174 21.7552 22.0995 22.7174 23.2499 23.6116 24.1050 24.4903 24.7404 25.5330 25.9111 25.9772 26.1136 26.6512 26.9734 27.4598 27.9350 28.0451 28.6953 29.5298 29.8858 30.2849 30.7644 30.9501 31.4345 31.5215 31.7575 31.9204 32.1388 32.7380 32.9448 33.1041 33.3751 33.9082 34.2156 34.8318 35.2398 35.8458 35.9865 36.3532 37.1490 37.5962 38.1057 38.7465 40.2332 41.1358 42.3391 45.0052 45.8035 46.0118 46.2826 46.4591 46.6641 46.7702 47.2180 47.2718 47.3490 47.6289 47.6358 47.6682 48.1050 48.1815 48.4690 48.6879 48.7291 48.8301 49.1001 49.3686 49.7444 50.1052 51.6506 52.1463 52.2069 52.4737 53.4507 56.3773 61.9421 64.6746 64.8394 64.8795 65.7256 66.6296 66.8502 68.2606 69.1905 70.6045 71.9175 72.2237 72.3298 73.0866 76.5237 76.6459 78.6324 80.5895 82.7536 87.2712 88.7403 88.8928 270.5026 687.4457 687.9640 691.4668 693.9439 697.0589 697.4252 889.8113 890.6795 898.7849 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712302 -0.421945 -0.401404 -0.397864 -0.772301 0.515697 0.546694 0.489787 0.493219 0.492482 -0.861591 0.514599 -0.868489 0.520554 0.518897 0.520894 -0.856672 0.488171 -0.854665 0.490219 -0.853855 0.487683 0.497587 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2877 9.4219 9.4014 9.3979 8.7723 0.4843 0.4533 0.5102 0.5068 0.5075 8.8616 0.4854 8.8685 0.4794 0.4811 0.4791 8.8567 0.5118 8.8547 0.5098 8.8539 0.5123 0.5024 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7123 -0.4219 -0.4014 -0.3979 -0.7723 0.5157 0.5467 0.4898 0.4932 0.4925 -0.8616 0.5146 -0.8685 0.5206 0.5189 0.5209 -0.8567 0.4882 -0.8547 0.4902 -0.8539 0.4877 0.4976 3.6450 0.9882 0.9995 1.0009 1.8757 0.7548 0.7119 0.7469 0.7424 0.7430 1.7434 0.7247 1.7415 0.7507 0.7535 0.7505 1.7322 0.7581 1.7305 0.7450 1.7351 0.7551 0.7349 3.6450 0.9882 0.9995 1.0009 1.8757 0.7548 0.7119 0.7469 0.7424 0.7430 1.7434 0.7247 1.7415 0.7507 0.7535 0.7505 1.7322 0.7581 1.7305 0.7450 1.7351 0.7551 0.7349 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8375 0.9384 0.9469 0.8449 0.1059 0.2658 0.7243 0.6449 0.4398 0.7431 0.7428 0.7434 0.7220 0.5289 0.5139 0.5173 0.2373 0.2232 0.2345 0.7278 0.7453 0.7353 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007764129 -782.101392966054 -4.13778 3.52938 -0.60840 -7.91843 6.30845 -1.60998 1.82212 -1.24673 0.57538 1.81473 4.61268 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6803,.8762,-.2115;-.1327,.0217,-1.017;.2268,2.1882,-.3711;.5752,.4822,1.1169;2.0875,.764,-.6028;-1.8243,-.1186,-.5477;2.7613,-.3784,-.3689;.9481,-2.8275,-1.1392;-3.3649,2.7585,-1.0502;-2.6881,.0552,2.8425;3.3107,-1.3025,-.2074;3.5393,-1.3617,.732;-2.6993,.023,-.1222;-2.8542,1.057,-.1544;2.6896,-2.0947,-.4405;-2.5731,-.2496,.8785;-2.9774,2.5089,-.202;-2.0707,2.841,-.2413;1.7802,-3.2046,-.8305;1.5486,-3.714,-.0433;-2.322,-.627,2.2651;-1.3661,-.5596,2.3867;2.2644,1.0488,-1.5087; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 669.7052644759 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.930e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6803,.8762,-.2115;-.1327,.0217,-1.017;.2268,2.1882,-.3711;.5752,.4822,1.1169;2.0875,.764,-.6028;-1.8243,-.1186,-.5477;2.7613,-.3784,-.3689;.9481,-2.8275,-1.1392;-3.3649,2.7585,-1.0502;-2.6881,.0552,2.8425;3.3107,-1.3025,-.2074;3.5393,-1.3617,.732;-2.6993,.023,-.1222;-2.8542,1.057,-.1544;2.6896,-2.0947,-.4405;-2.5731,-.2496,.8785;-2.9774,2.5089,-.202;-2.0707,2.841,-.2413;1.7802,-3.2046,-.8305;1.5486,-3.714,-.0433;-2.322,-.627,2.2651;-1.3661,-.5596,2.3867;2.2644,1.0488,-1.5087; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1628 GEPOL Volume 1058.5761 GEPOL Surface-area 795.6197 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16375128 669.70526448 -1451.86901576 -2404.05677419 952.18775843 -0.15058400 -1559.37649429 777.21274301 2.00637021 45.999980490698 45.999980490698 91.999960981395 -49.258720191946 -4.186740972464 -53.445461164410 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9384 -681.6768 -681.6552 -532.0710 -531.9795 -531.2592 -531.2520 -531.1810 -530.7676 -192.2308 -35.7233 -34.4688 -34.3782 -32.5007 -32.3674 -31.2293 -31.0594 -31.0138 -30.4771 -17.8562 -17.6220 -17.6050 -17.5662 -17.3358 -16.7409 -16.7147 -16.6810 -16.1483 -15.3798 -15.1786 -13.9808 -13.7413 -13.1667 -13.1310 -12.9450 -12.8802 -12.8064 -12.6663 -12.2343 -12.0761 -11.6454 -11.4519 -11.1009 -10.9672 -10.9613 -10.5980 2.8966 3.2439 3.8457 4.2765 4.7276 5.4108 5.7135 5.8223 6.0691 7.5659 7.9601 8.0939 8.3792 9.1707 9.5708 9.7321 10.4212 12.3386 12.5791 13.3979 14.7826 20.4788 21.1459 21.7375 22.0655 22.6925 23.2430 23.5480 24.1252 24.4897 24.7416 25.4892 25.8996 25.9857 26.0511 26.6224 26.9461 27.4788 27.9216 28.0358 28.7165 29.5228 29.8964 30.2601 30.7503 30.9891 31.4021 31.5139 31.7605 31.9279 32.1768 32.7428 32.9639 33.1164 33.4029 33.9916 34.2448 34.8673 35.2869 35.8961 36.0442 36.3679 37.1719 37.7091 38.1800 38.7229 40.2499 41.0580 42.3126 44.9589 45.7773 46.0344 46.2881 46.4850 46.6654 46.7476 47.2416 47.2858 47.3717 47.6288 47.6383 47.6961 48.0913 48.2017 48.4907 48.6826 48.6978 48.8296 49.1152 49.3732 49.7609 50.1285 51.6165 52.1242 52.2711 52.5133 53.5228 56.3658 62.0003 64.6657 64.7800 64.8924 65.7063 66.5926 66.8020 68.3135 69.6096 70.8719 71.9172 72.1261 72.3525 73.1106 76.4930 76.8759 78.6005 80.5107 82.8164 87.2126 88.7453 88.8751 270.4893 687.5240 687.9435 691.4723 693.9577 697.1510 697.4118 889.7782 890.6917 898.7717 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.713021 -0.424097 -0.400276 -0.396480 -0.770402 0.516438 0.546610 0.490197 0.492845 0.492622 -0.861061 0.515057 -0.872055 0.519436 0.519458 0.520464 -0.856993 0.487774 -0.855344 0.490824 -0.853724 0.487921 0.497766 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2870 9.4241 9.4003 9.3965 8.7704 0.4836 0.4534 0.5098 0.5072 0.5074 8.8611 0.4849 8.8721 0.4806 0.4805 0.4795 8.8570 0.5122 8.8553 0.5092 8.8537 0.5121 0.5022 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7130 -0.4241 -0.4003 -0.3965 -0.7704 0.5164 0.5466 0.4902 0.4928 0.4926 -0.8611 0.5151 -0.8721 0.5194 0.5195 0.5205 -0.8570 0.4878 -0.8553 0.4908 -0.8537 0.4879 0.4978 3.6429 0.9865 1.0013 1.0027 1.8783 0.7553 0.7123 0.7470 0.7428 0.7429 1.7445 0.7244 1.7374 0.7520 0.7527 0.7506 1.7314 0.7586 1.7296 0.7445 1.7353 0.7548 0.7347 3.6429 0.9865 1.0013 1.0027 1.8783 0.7553 0.7123 0.7470 0.7428 0.7429 1.7445 0.7244 1.7374 0.7520 0.7527 0.7506 1.7314 0.7586 1.7296 0.7445 1.7353 0.7548 0.7347 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8245 0.9398 0.9486 0.8501 0.1152 0.2634 0.7240 0.6361 0.4426 0.7420 0.7432 0.7432 0.7215 0.5274 0.5163 0.5172 0.2361 0.2237 0.2348 0.7278 0.7447 0.7351 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007817228 -782.101532838183 -4.14634 3.58676 -0.55959 -7.87489 6.26023 -1.61466 1.74100 -1.16945 0.57155 1.80192 4.58013 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6802,.8743,-.2148;-.1297,.0176,-1.021;.2241,2.1848,-.3758;.5718,.4807,1.1133;2.0882,.7651,-.6023;-1.8086,-.1161,-.5452;2.7618,-.3805,-.372;.9469,-2.8084,-1.1376;-3.3653,2.7548,-1.0529;-2.6879,.0526,2.8421;3.3084,-1.3046,-.2057;3.529,-1.3649,.7354;-2.6863,.0211,-.1223;-2.847,1.0535,-.1553;2.6872,-2.0965,-.4412;-2.5639,-.2515,.8791;-2.9809,2.5065,-.2033;-2.0756,2.8415,-.2371;1.7732,-3.2016,-.8297;1.5335,-3.7003,-.0401;-2.3196,-.6309,2.2681;-1.3639,-.5608,2.3889;2.2638,1.0504,-1.5077; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 670.1438860421 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.932e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6802,.8743,-.2148;-.1297,.0176,-1.021;.2241,2.1848,-.3758;.5718,.4807,1.1133;2.0882,.7651,-.6023;-1.8086,-.1161,-.5452;2.7618,-.3805,-.372;.9469,-2.8084,-1.1376;-3.3653,2.7548,-1.0529;-2.6879,.0526,2.8421;3.3084,-1.3046,-.2057;3.529,-1.3649,.7354;-2.6863,.0211,-.1223;-2.847,1.0535,-.1553;2.6872,-2.0965,-.4412;-2.5639,-.2515,.8791;-2.9809,2.5065,-.2033;-2.0756,2.8415,-.2371;1.7732,-3.2016,-.8297;1.5335,-3.7003,-.0401;-2.3196,-.6309,2.2681;-1.3639,-.5608,2.3889;2.2638,1.0504,-1.5077; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1633 GEPOL Volume 1058.3433 GEPOL Surface-area 795.5133 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16395107 670.14388604 -1452.30783711 -2404.88086241 952.57302530 -0.15081649 -1559.38321361 777.21926253 2.00636203 45.999982898588 45.999982898588 91.999965797177 -49.259403272102 -4.186857111238 -53.446260383340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9659 -681.6781 -681.6568 -532.0606 -531.9913 -531.2586 -531.2451 -531.1800 -530.7671 -192.2332 -35.7358 -34.4825 -34.3824 -32.4935 -32.3780 -31.2288 -31.0669 -31.0135 -30.4843 -17.8623 -17.6200 -17.6004 -17.5709 -17.3362 -16.7458 -16.7192 -16.6817 -16.1583 -15.3874 -15.1854 -13.9816 -13.7414 -13.1698 -13.1343 -12.9508 -12.8913 -12.8108 -12.6704 -12.2414 -12.0788 -11.6511 -11.4602 -11.1005 -10.9657 -10.9631 -10.6020 2.8958 3.2461 3.8479 4.2817 4.7268 5.4276 5.7162 5.8277 6.0814 7.5650 7.9597 8.1051 8.3779 9.1900 9.5854 9.7220 10.4111 12.3440 12.5853 13.3910 14.7911 20.4853 21.1299 21.7394 22.0544 22.6941 23.2365 23.5417 24.1321 24.4895 24.7418 25.4831 25.8960 25.9894 26.0442 26.6651 26.9395 27.4791 27.9122 28.0409 28.7318 29.5236 29.8988 30.2578 30.7504 30.9985 31.3825 31.5282 31.7587 31.9420 32.1864 32.7494 32.9654 33.1123 33.4138 34.0042 34.2490 34.8880 35.2941 35.8973 36.0861 36.3807 37.1794 37.7523 38.1979 38.7037 40.2408 41.0417 42.3142 44.9482 45.7886 46.0361 46.2846 46.4806 46.6706 46.7483 47.2354 47.2857 47.3794 47.6248 47.6388 47.7014 48.1001 48.2066 48.4869 48.6830 48.7063 48.8335 49.1050 49.3814 49.7561 50.1151 51.6082 52.1301 52.2833 52.5200 53.5507 56.3762 62.0212 64.6636 64.7644 64.8979 65.7036 66.6361 66.8115 68.2977 69.7032 70.9464 71.9380 72.1399 72.3696 73.1024 76.4991 76.9112 78.5567 80.4785 82.8439 87.2216 88.7543 88.8813 270.5036 687.5406 687.9625 691.4676 693.9689 697.1686 697.3976 889.7821 890.6999 898.7844 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712394 -0.424179 -0.399908 -0.396299 -0.769823 0.516930 0.546521 0.490238 0.492721 0.492578 -0.860840 0.515199 -0.872600 0.519259 0.519364 0.520283 -0.857041 0.487605 -0.854961 0.490729 -0.853686 0.487827 0.497691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2876 9.4242 9.3999 9.3963 8.7698 0.4831 0.4535 0.5098 0.5073 0.5074 8.8608 0.4848 8.8726 0.4807 0.4806 0.4797 8.8570 0.5124 8.8550 0.5093 8.8537 0.5122 0.5023 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7124 -0.4242 -0.3999 -0.3963 -0.7698 0.5169 0.5465 0.4902 0.4927 0.4926 -0.8608 0.5152 -0.8726 0.5193 0.5194 0.5203 -0.8570 0.4876 -0.8550 0.4907 -0.8537 0.4878 0.4977 3.6435 0.9867 1.0017 1.0028 1.8793 0.7551 0.7126 0.7471 0.7429 0.7429 1.7449 0.7242 1.7368 0.7523 0.7528 0.7509 1.7312 0.7586 1.7305 0.7446 1.7354 0.7549 0.7347 3.6435 0.9867 1.0017 1.0028 1.8793 0.7551 0.7126 0.7471 0.7429 0.7429 1.7449 0.7242 1.7368 0.7523 0.7528 0.7509 1.7312 0.7586 1.7305 0.7446 1.7354 0.7549 0.7347 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8219 0.9406 0.9489 0.8517 0.1174 0.2628 0.7241 0.6337 0.4435 0.7418 0.7433 0.7433 0.7214 0.5268 0.5171 0.5173 0.2355 0.2245 0.2349 0.7281 0.7448 0.7352 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007831819 -782.101596700710 -4.14245 3.59201 -0.55045 -7.83584 6.24636 -1.58947 1.77439 -1.19444 0.57995 1.77926 4.52252 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6815,.873,-.2173;-.1252,.0126,-1.0251;.219,2.1805,-.3792;.571,.4776,1.11;2.0891,.7689,-.6029;-1.7713,-.1125,-.5412;2.7635,-.3814,-.3683;.9267,-2.7712,-1.1268;-3.3732,2.743,-1.0553;-2.6896,.0461,2.8385;3.302,-1.3073,-.2019;3.52,-1.3704,.74;-2.6552,.0141,-.1248;-2.8302,1.0424,-.1618;2.6712,-2.0938,-.4343;-2.5402,-.2554,.878;-2.9849,2.4985,-.2064;-2.0829,2.8421,-.2403;1.7497,-3.1843,-.8323;1.5068,-3.6871,-.0455;-2.3117,-.6375,2.271;-1.3572,-.5616,2.3993;2.2604,1.05,-1.5102; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.3221073906 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.939e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6815,.873,-.2173;-.1252,.0126,-1.0251;.219,2.1805,-.3792;.571,.4776,1.11;2.0891,.7689,-.6029;-1.7713,-.1125,-.5412;2.7635,-.3814,-.3683;.9267,-2.7712,-1.1268;-3.3732,2.743,-1.0553;-2.6896,.0461,2.8385;3.302,-1.3073,-.2019;3.52,-1.3704,.74;-2.6552,.0141,-.1248;-2.8302,1.0424,-.1618;2.6712,-2.0938,-.4343;-2.5402,-.2554,.878;-2.9849,2.4985,-.2064;-2.0829,2.8421,-.2403;1.7497,-3.1843,-.8323;1.5068,-3.6871,-.0455;-2.3117,-.6375,2.271;-1.3572,-.5616,2.3993;2.2604,1.05,-1.5102; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1627 GEPOL Volume 1057.6413 GEPOL Surface-area 795.0847 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16433119 671.32210739 -1453.48643858 -2407.17563256 953.68919398 -0.15091562 -1559.38377926 777.21944807 2.00636227 45.999991741612 45.999991741612 91.999983483225 -49.259268176794 -4.187041227676 -53.446309404471 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9954 -681.6841 -681.6632 -532.0450 -532.0015 -531.2567 -531.2338 -531.2014 -530.7663 -192.2373 -35.7549 -34.5051 -34.3920 -32.4804 -32.3910 -31.2180 -31.0724 -31.0044 -30.4879 -17.8745 -17.6193 -17.5929 -17.5755 -17.3363 -16.7383 -16.7201 -16.6747 -16.1725 -15.3966 -15.1959 -13.9880 -13.7367 -13.1744 -13.1357 -12.9572 -12.9073 -12.8145 -12.6727 -12.2527 -12.0864 -11.6638 -11.4735 -11.0948 -10.9751 -10.9582 -10.6037 2.8953 3.2503 3.8487 4.2787 4.7208 5.4541 5.7193 5.8326 6.1091 7.5490 7.9617 8.1143 8.3952 9.2101 9.6373 9.7123 10.4016 12.3401 12.5877 13.3860 14.7932 20.4881 21.1186 21.7382 22.0294 22.6926 23.2190 23.5140 24.1471 24.4843 24.7470 25.4533 25.8892 25.9932 26.0194 26.7160 26.9249 27.4838 27.8927 28.0378 28.7493 29.5127 29.9042 30.2390 30.7478 31.0102 31.3410 31.5283 31.7533 31.9558 32.2091 32.7583 32.9708 33.1101 33.4338 34.0586 34.2606 34.9255 35.3159 35.9200 36.1623 36.4008 37.1905 37.8289 38.2604 38.6547 40.2182 41.0076 42.3068 44.9298 45.7825 46.0368 46.2855 46.4797 46.6684 46.7464 47.2303 47.2909 47.3977 47.6170 47.6438 47.7199 48.0957 48.2216 48.4996 48.6802 48.7153 48.8391 49.1073 49.4049 49.7616 50.1195 51.5888 52.1160 52.3306 52.5485 53.6157 56.3935 62.0545 64.6589 64.7208 64.8995 65.6900 66.6408 66.8502 68.3146 69.8836 71.1922 71.9491 72.0919 72.3964 73.0790 76.4688 77.0792 78.5073 80.4236 82.8860 87.2203 88.7496 88.8886 270.5176 687.5742 687.9746 691.4585 694.0055 697.2130 697.3991 889.7914 890.7134 898.8035 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712064 -0.424759 -0.399133 -0.396130 -0.768891 0.518018 0.546217 0.490330 0.492379 0.492498 -0.859972 0.515381 -0.874153 0.518761 0.519429 0.519929 -0.857331 0.487308 -0.854695 0.491105 -0.853707 0.487738 0.497614 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2879 9.4248 9.3991 9.3961 8.7689 0.4820 0.4538 0.5097 0.5076 0.5075 8.8600 0.4846 8.8742 0.4812 0.4806 0.4801 8.8573 0.5127 8.8547 0.5089 8.8537 0.5123 0.5024 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7121 -0.4248 -0.3991 -0.3961 -0.7689 0.5180 0.5462 0.4903 0.4924 0.4925 -0.8600 0.5154 -0.8742 0.5188 0.5194 0.5199 -0.8573 0.4873 -0.8547 0.4911 -0.8537 0.4877 0.4976 3.6435 0.9864 1.0027 1.0031 1.8806 0.7547 0.7134 0.7473 0.7432 0.7430 1.7462 0.7240 1.7348 0.7533 0.7524 0.7514 1.7306 0.7587 1.7313 0.7442 1.7354 0.7549 0.7348 3.6435 0.9864 1.0027 1.0031 1.8806 0.7547 0.7134 0.7473 0.7432 0.7430 1.7462 0.7240 1.7348 0.7533 0.7524 0.7514 1.7306 0.7587 1.7313 0.7442 1.7354 0.7549 0.7348 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8146 0.9422 0.9493 0.8553 0.1230 0.2606 0.7241 0.6276 0.4465 0.7412 0.7436 0.7433 0.7213 0.5252 0.5193 0.5179 0.2342 0.2259 0.2347 0.7288 0.7444 0.7354 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007864323 -782.101655192335 -4.15199 3.61978 -0.53221 -7.79394 6.21755 -1.57638 1.81329 -1.21281 0.60048 1.76884 4.49604 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6842,.8753,-.2221;-.1206,.0123,-1.0299;.2204,2.1813,-.3893;.57,.4828,1.1062;2.092,.7697,-.6049;-1.7541,-.109,-.5412;2.7655,-.3854,-.3662;.9205,-2.7503,-1.1226;-3.3798,2.7359,-1.0565;-2.6903,.035,2.8374;3.3001,-1.3107,-.1976;3.5065,-1.378,.747;-2.6389,.0115,-.1248;-2.8236,1.036,-.1636;2.669,-2.0964,-.4359;-2.5264,-.2583,.8765;-2.991,2.4952,-.2067;-2.0922,2.8479,-.2379;1.7367,-3.1764,-.8302;1.4838,-3.6719,-.0414;-2.3041,-.6461,2.2725;-1.3509,-.5645,2.4071;2.2625,1.0504,-1.5127; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.6637102459 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.941e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6842,.8753,-.2221;-.1206,.0123,-1.0299;.2204,2.1813,-.3893;.57,.4828,1.1062;2.092,.7697,-.6049;-1.7541,-.109,-.5412;2.7655,-.3854,-.3662;.9205,-2.7503,-1.1226;-3.3798,2.7359,-1.0565;-2.6903,.035,2.8374;3.3001,-1.3107,-.1976;3.5065,-1.378,.747;-2.6389,.0115,-.1248;-2.8236,1.036,-.1636;2.669,-2.0964,-.4359;-2.5264,-.2583,.8765;-2.991,2.4952,-.2067;-2.0922,2.8479,-.2379;1.7367,-3.1764,-.8302;1.4838,-3.6719,-.0414;-2.3041,-.6461,2.2725;-1.3509,-.5645,2.4071;2.2625,1.0504,-1.5127; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1630 GEPOL Volume 1057.7609 GEPOL Surface-area 795.4831 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16442732 671.66371025 -1453.82813757 -2407.83195440 954.00381683 -0.15110845 -1559.38475836 777.22033104 2.00636125 45.999999381525 45.999999381525 91.999998763051 -49.259382385972 -4.187037529796 -53.446419915768 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0086 -681.6831 -681.6629 -532.0452 -532.0137 -531.2502 -531.2253 -531.2054 -530.7607 -192.2362 -35.7596 -34.5115 -34.3920 -32.4895 -32.4031 -31.2064 -31.0838 -30.9981 -30.4813 -17.8818 -17.6202 -17.6033 -17.5846 -17.3388 -16.7293 -16.7158 -16.6684 -16.1738 -15.3970 -15.1972 -13.9881 -13.7375 -13.1788 -13.1365 -12.9628 -12.9159 -12.8169 -12.6747 -12.2553 -12.0864 -11.6663 -11.4762 -11.0913 -10.9783 -10.9536 -10.5991 2.8939 3.2515 3.8464 4.2808 4.7156 5.4637 5.7188 5.8341 6.1233 7.5401 7.9563 8.1246 8.3943 9.2113 9.6479 9.7093 10.4059 12.3432 12.5848 13.3859 14.7926 20.4998 21.0980 21.7374 22.0044 22.6979 23.2068 23.5041 24.1518 24.4711 24.7492 25.4352 25.8895 25.9983 26.0316 26.7512 26.9204 27.4804 27.8845 28.0414 28.7622 29.5082 29.9004 30.2361 30.7514 31.0181 31.3225 31.5296 31.7465 31.9598 32.2132 32.7605 32.9743 33.0964 33.4427 34.0893 34.2641 34.9505 35.3277 35.9219 36.2228 36.4111 37.1805 37.8629 38.2613 38.6308 40.1793 40.9910 42.3040 44.9275 45.7774 46.0267 46.2780 46.4708 46.6624 46.7407 47.2178 47.2952 47.4076 47.6141 47.6492 47.7283 48.1002 48.2234 48.4987 48.6820 48.7149 48.8372 49.0983 49.4234 49.7627 50.1022 51.5736 52.1103 52.3472 52.5621 53.6454 56.4012 62.0644 64.6563 64.7103 64.8898 65.6691 66.6630 66.8701 68.2772 69.9444 71.2925 71.9548 72.0923 72.4055 73.0502 76.4705 77.1528 78.4728 80.3831 82.9028 87.2220 88.7361 88.8943 270.5209 687.5746 687.9961 691.4334 693.9957 697.2072 697.3787 889.7947 890.7207 898.8117 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711861 -0.425080 -0.398798 -0.396567 -0.768715 0.518740 0.546023 0.490183 0.492110 0.492290 -0.859252 0.515586 -0.874131 0.518719 0.519526 0.519853 -0.857446 0.487120 -0.854276 0.491198 -0.853883 0.487542 0.497397 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2881 9.4251 9.3988 9.3966 8.7687 0.4813 0.4540 0.5098 0.5079 0.5077 8.8593 0.4844 8.8741 0.4813 0.4805 0.4801 8.8574 0.5129 8.8543 0.5088 8.8539 0.5125 0.5026 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7119 -0.4251 -0.3988 -0.3966 -0.7687 0.5187 0.5460 0.4902 0.4921 0.4923 -0.8593 0.5156 -0.8741 0.5187 0.5195 0.5199 -0.8574 0.4871 -0.8543 0.4912 -0.8539 0.4875 0.4974 3.6437 0.9862 1.0031 1.0026 1.8809 0.7543 0.7141 0.7475 0.7434 0.7432 1.7476 0.7238 1.7348 0.7538 0.7522 0.7519 1.7302 0.7586 1.7322 0.7441 1.7350 0.7550 0.7350 3.6437 0.9862 1.0031 1.0026 1.8809 0.7543 0.7141 0.7475 0.7434 0.7432 1.7476 0.7238 1.7348 0.7538 0.7522 0.7519 1.7302 0.7586 1.7322 0.7441 1.7350 0.7550 0.7350 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8115 0.9436 0.9489 0.8572 0.1253 0.2589 0.7243 0.6250 0.4488 0.7410 0.7439 0.7435 0.7211 0.5245 0.5209 0.5188 0.2331 0.2266 0.2341 0.7296 0.7444 0.7358 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007873858 -782.101683790019 -4.18103 3.64033 -0.54069 -7.79904 6.22357 -1.57547 1.86574 -1.25135 0.61439 1.77536 4.51262 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6898,.8813,-.2255;-.1166,.0172,-1.0316;.228,2.1873,-.3972;.5737,.4934,1.1046;2.0972,.77,-.6076;-1.7457,-.1058,-.5429;2.7687,-.3905,-.3661;.9157,-2.7379,-1.122;-3.3867,2.7288,-1.058;-2.6896,.0221,2.8372;3.2982,-1.3158,-.1935;3.496,-1.3828,.7531;-2.6309,.0089,-.1251;-2.8227,1.0306,-.1619;2.6638,-2.0994,-.4338;-2.5185,-.2638,.8736;-2.9979,2.4923,-.207;-2.102,2.8523,-.2372;1.7257,-3.1722,-.8282;1.4644,-3.6595,-.037;-2.2956,-.6544,2.2722;-1.344,-.5662,2.4128;2.2685,1.0504,-1.5156; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.5692515411 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.946e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.086 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6898,.8813,-.2255;-.1166,.0172,-1.0316;.228,2.1873,-.3972;.5737,.4934,1.1046;2.0972,.77,-.6076;-1.7457,-.1058,-.5429;2.7687,-.3905,-.3661;.9157,-2.7379,-1.122;-3.3867,2.7288,-1.058;-2.6896,.0221,2.8372;3.2982,-1.3158,-.1935;3.496,-1.3828,.7531;-2.6309,.0089,-.1251;-2.8227,1.0306,-.1619;2.6638,-2.0994,-.4338;-2.5185,-.2638,.8736;-2.9979,2.4923,-.207;-2.102,2.8523,-.2372;1.7257,-3.1722,-.8282;1.4644,-3.6595,-.037;-2.2956,-.6544,2.2722;-1.344,-.5662,2.4128;2.2685,1.0504,-1.5156; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1632 GEPOL Volume 1058.2391 GEPOL Surface-area 796.3526 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16436611 671.56925154 -1453.73361765 -2407.63612684 953.90250919 -0.15142358 -1559.38541847 777.22105236 2.00636024 46.000005585206 46.000005585206 92.000011170413 -49.259506142615 -4.186943308380 -53.446449450995 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0113 -681.6788 -681.6587 -532.0573 -532.0264 -531.2406 -531.2174 -531.2091 -530.7511 -192.2339 -35.7548 -34.5092 -34.3868 -32.5039 -32.4142 -31.1975 -31.0986 -30.9950 -30.4697 -17.8847 -17.6305 -17.6129 -17.5882 -17.3385 -16.7205 -16.7083 -16.6721 -16.1682 -15.3925 -15.1927 -13.9858 -13.7387 -13.1808 -13.1349 -12.9687 -12.9207 -12.8183 -12.6775 -12.2532 -12.0828 -11.6637 -11.4727 -11.0879 -10.9849 -10.9498 -10.5911 2.8922 3.2517 3.8442 4.2829 4.7121 5.4662 5.7166 5.8338 6.1306 7.5364 7.9457 8.1264 8.3863 9.2048 9.6467 9.7066 10.4003 12.3452 12.5833 13.3862 14.7879 20.5070 21.0783 21.7430 21.9964 22.6989 23.2028 23.4994 24.1512 24.4593 24.7492 25.4256 25.8975 26.0084 26.0430 26.7783 26.9224 27.4774 27.8790 28.0503 28.7623 29.5097 29.8899 30.2439 30.7558 31.0243 31.3156 31.5265 31.7484 31.9571 32.2098 32.7544 32.9748 33.0852 33.4387 34.1126 34.2664 34.9652 35.3337 35.9185 36.2559 36.4135 37.1515 37.8728 38.2340 38.6219 40.1365 40.9790 42.3037 44.9252 45.7649 46.0148 46.2669 46.4597 46.6553 46.7332 47.2029 47.2984 47.4115 47.6073 47.6552 47.7304 48.1021 48.2168 48.4956 48.6800 48.7118 48.8268 49.0885 49.4247 49.7560 50.0823 51.5565 52.0998 52.3481 52.5610 53.6592 56.3970 62.0674 64.6589 64.7184 64.8796 65.6445 66.6730 66.8721 68.2476 69.9548 71.3189 71.9626 72.1087 72.4088 73.0405 76.4530 77.1768 78.4387 80.3342 82.9094 87.2099 88.7253 88.8870 270.5091 687.5637 688.0094 691.3985 693.9945 697.1757 697.3581 889.7848 890.7258 898.8012 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712004 -0.425584 -0.398767 -0.397026 -0.768732 0.519173 0.545698 0.490136 0.491881 0.492033 -0.858615 0.515797 -0.873750 0.518828 0.519647 0.519931 -0.857373 0.486963 -0.853878 0.491278 -0.854047 0.487299 0.497104 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2880 9.4256 9.3988 9.3970 8.7687 0.4808 0.4543 0.5099 0.5081 0.5080 8.8586 0.4842 8.8737 0.4812 0.4804 0.4801 8.8574 0.5130 8.8539 0.5087 8.8540 0.5127 0.5029 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7120 -0.4256 -0.3988 -0.3970 -0.7687 0.5192 0.5457 0.4901 0.4919 0.4920 -0.8586 0.5158 -0.8737 0.5188 0.5196 0.5199 -0.8574 0.4870 -0.8539 0.4913 -0.8540 0.4873 0.4971 3.6435 0.9856 1.0031 1.0020 1.8809 0.7540 0.7148 0.7476 0.7436 0.7434 1.7488 0.7236 1.7353 0.7540 0.7520 0.7522 1.7300 0.7583 1.7331 0.7441 1.7345 0.7551 0.7352 3.6435 0.9856 1.0031 1.0020 1.8809 0.7540 0.7148 0.7476 0.7436 0.7434 1.7488 0.7236 1.7353 0.7540 0.7520 0.7522 1.7300 0.7583 1.7331 0.7441 1.7345 0.7551 0.7352 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8097 0.9446 0.9486 0.8584 0.1263 0.2575 0.7246 0.6237 0.4509 0.7409 0.7441 0.7437 0.7210 0.5236 0.5220 0.5199 0.2322 0.2274 0.2332 0.7305 0.7444 0.7362 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007871205 -782.101702640765 -4.23853 3.67426 -0.56427 -7.84732 6.25933 -1.58799 1.90045 -1.27615 0.62430 1.79718 4.56807 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6898,.8813,-.2255;-.1166,.0172,-1.0316;.228,2.1873,-.3972;.5737,.4934,1.1046;2.0972,.77,-.6076;-1.7457,-.1058,-.5429;2.7687,-.3905,-.3661;.9157,-2.7379,-1.122;-3.3867,2.7288,-1.058;-2.6896,.0221,2.8372;3.2982,-1.3158,-.1935;3.496,-1.3828,.7531;-2.6309,.0089,-.1251;-2.8227,1.0306,-.1619;2.6638,-2.0994,-.4338;-2.5185,-.2638,.8736;-2.9979,2.4923,-.207;-2.102,2.8523,-.2372;1.7257,-3.1722,-.8282;1.4644,-3.6595,-.037;-2.2956,-.6544,2.2722;-1.344,-.5662,2.4128;2.2685,1.0504,-1.5156; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 671.5692515411 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.946e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6898,.8813,-.2255;-.1166,.0172,-1.0316;.228,2.1873,-.3972;.5737,.4934,1.1046;2.0972,.77,-.6076;-1.7457,-.1058,-.5429;2.7687,-.3905,-.3661;.9157,-2.7379,-1.122;-3.3867,2.7288,-1.058;-2.6896,.0221,2.8372;3.2982,-1.3158,-.1935;3.496,-1.3828,.7531;-2.6309,.0089,-.1251;-2.8227,1.0306,-.1619;2.6638,-2.0994,-.4338;-2.5185,-.2638,.8736;-2.9979,2.4923,-.207;-2.102,2.8523,-.2372;1.7257,-3.1722,-.8282;1.4644,-3.6595,-.037;-2.2956,-.6544,2.2722;-1.344,-.5662,2.4128;2.2685,1.0504,-1.5156; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1632 GEPOL Volume 1058.2391 GEPOL Surface-area 796.3526 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16437540 671.56925154 -1453.73362694 -2407.63668910 953.90306217 -0.15142299 -1559.38612952 777.22175413 2.00635934 46.000005584352 46.000005584352 92.000011168704 -49.259524262160 -4.186944138400 -53.446468400560 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0134 -681.6761 -681.6565 -532.0792 -532.0316 -531.2342 -531.2159 -531.2095 -530.7415 -192.2343 -35.7545 -34.5093 -34.3859 -32.5102 -32.4160 -31.1949 -31.1009 -30.9936 -30.4667 -17.8859 -17.6339 -17.6157 -17.5902 -17.3393 -16.7181 -16.7064 -16.6742 -16.1674 -15.3924 -15.1922 -13.9867 -13.7394 -13.1810 -13.1343 -12.9692 -12.9207 -12.8189 -12.6792 -12.2529 -12.0819 -11.6631 -11.4714 -11.0874 -10.9872 -10.9485 -10.5886 2.8920 3.2516 3.8448 4.2829 4.7122 5.4655 5.7173 5.8345 6.1297 7.5368 7.9457 8.1262 8.3849 9.2046 9.6456 9.7046 10.4002 12.3452 12.5841 13.3865 14.7882 20.5062 21.0777 21.7423 21.9959 22.6971 23.2022 23.4983 24.1517 24.4584 24.7493 25.4258 25.8987 26.0096 26.0419 26.7776 26.9227 27.4781 27.8797 28.0501 28.7617 29.5097 29.8904 30.2447 30.7563 31.0241 31.3146 31.5271 31.7487 31.9564 32.2093 32.7547 32.9745 33.0853 33.4386 34.1116 34.2664 34.9654 35.3325 35.9186 36.2546 36.4132 37.1518 37.8727 38.2340 38.6222 40.1371 40.9802 42.3028 44.9251 45.7634 46.0107 46.2653 46.4589 46.6545 46.7322 47.2013 47.2998 47.4128 47.6060 47.6567 47.7316 48.1014 48.2167 48.4959 48.6808 48.7131 48.8277 49.0878 49.4216 49.7553 50.0815 51.5575 52.0997 52.3482 52.5612 53.6596 56.3976 62.0687 64.6603 64.7168 64.8814 65.6450 66.6737 66.8725 68.2466 69.9544 71.3168 71.9642 72.1073 72.4100 73.0414 76.4517 77.1732 78.4356 80.3341 82.9107 87.2100 88.7258 88.8871 270.5088 687.5643 688.0052 691.4047 693.9973 697.1636 697.3562 889.7843 890.7278 898.8022 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.711921 -0.425598 -0.398752 -0.397007 -0.768578 0.519271 0.545700 0.490184 0.491837 0.492002 -0.858687 0.515820 -0.874061 0.518893 0.519679 0.519996 -0.857245 0.486917 -0.853961 0.491305 -0.853942 0.487256 0.497048 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2881 9.4256 9.3988 9.3970 8.7686 0.4807 0.4543 0.5098 0.5082 0.5080 8.8587 0.4842 8.8741 0.4811 0.4803 0.4800 8.8572 0.5131 8.8540 0.5087 8.8539 0.5127 0.5030 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7119 -0.4256 -0.3988 -0.3970 -0.7686 0.5193 0.5457 0.4902 0.4918 0.4920 -0.8587 0.5158 -0.8741 0.5189 0.5197 0.5200 -0.8572 0.4869 -0.8540 0.4913 -0.8539 0.4873 0.4970 3.6436 0.9855 1.0031 1.0020 1.8811 0.7539 0.7148 0.7476 0.7437 0.7434 1.7487 0.7235 1.7349 0.7539 0.7519 0.7521 1.7302 0.7584 1.7330 0.7440 1.7347 0.7551 0.7353 3.6436 0.9855 1.0031 1.0020 1.8811 0.7539 0.7148 0.7476 0.7437 0.7434 1.7487 0.7235 1.7349 0.7539 0.7519 0.7521 1.7302 0.7584 1.7330 0.7440 1.7347 0.7551 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8096 0.9446 0.9486 0.8585 0.1263 0.2575 0.7246 0.6236 0.4509 0.7409 0.7441 0.7438 0.7210 0.5236 0.5219 0.5198 0.2322 0.2274 0.2333 0.7305 0.7444 0.7363 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007871205 -782.101711926230 -4.23853 3.67447 -0.56406 -7.84732 6.25930 -1.58802 1.90045 -1.27595 0.62450 1.79721 4.56815