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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.805,.4896,.2076;-.2614,.687,1.0814;.872,1.5313,-.7198;1.9964,.3999,.9144;.6349,-.7784,-.5725;.4866,-1.6273,-.0014;-.1171,-.7534,-1.3025;-2.5003,1.8016,-1.2134;-.7142,2.9278,-1.373;2.0803,-2.2756,3.3838;-1.1809,-.7013,-2.2776;-1.5694,-1.5845,-2.3013;.3049,-2.835,.8366;-.4968,-2.6914,1.3539;-1.8687,-.1264,-1.8568;1.0464,-2.7709,1.4877;-1.5956,3.2742,-1.5508;-1.7674,3.8638,-.8067;-2.9082,.923,-1.0393;-2.6777,.742,-.1191;2.3792,-2.3886,2.4753;2.5331,-1.4896,2.1651; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.6672596999 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 2.067e-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 0.009 sec Total time needed 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.805,.4896,.2076;-.2614,.687,1.0814;.872,1.5313,-.7198;1.9964,.3999,.9144;.6349,-.7784,-.5725;.4866,-1.6273,-.0014;-.1171,-.7534,-1.3025;-2.5003,1.8016,-1.2134;-.7142,2.9278,-1.373;2.0803,-2.2756,3.3838;-1.1809,-.7013,-2.2776;-1.5694,-1.5845,-2.3013;.3049,-2.835,.8366;-.4968,-2.6914,1.3539;-1.8687,-.1264,-1.8568;1.0464,-2.7709,1.4877;-1.5956,3.2742,-1.5508;-1.7674,3.8638,-.8067;-2.9082,.923,-1.0393;-2.6777,.742,-.1191;2.3792,-2.3886,2.4753;2.5331,-1.4896,2.1651; 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 1575 GEPOL Volume 1050.9269 GEPOL Surface-area 784.6446 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72625392 661.66725970 -1443.39351362 -2402.27441452 958.88090090 -0.07165379 -1558.64530871 776.91905479 2.00618752 46.000052122238 46.000052122238 92.000104244477 -49.230652250281 -4.184033768878 -53.414686019158 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7248 -681.7215 -681.6248 -531.1001 -530.6143 -530.6122 -530.6038 -530.5177 -530.2293 -192.2757 -35.7295 -34.4459 -34.3702 -31.4721 -30.7793 -30.6062 -30.4546 -30.2053 -29.9259 -17.7062 -17.3212 -16.4266 -16.3324 -16.1556 -16.1272 -16.0152 -15.8697 -15.3226 -15.0617 -13.5270 -13.0713 -13.0628 -12.8525 -12.6927 -12.5320 -12.4584 -12.3538 -12.0597 -11.9783 -11.5793 -11.3606 -10.5046 -10.4166 -10.3281 -10.2815 -10.1201 3.0795 3.4946 4.3587 4.9629 5.0829 5.7759 6.1317 7.0119 7.4555 7.9476 8.1311 8.5159 8.8324 9.2322 10.2122 10.4924 11.4985 13.1028 13.9362 14.8616 21.9914 22.3184 23.0219 23.3618 23.4478 23.6234 24.4851 25.1971 25.5701 25.8411 26.1349 26.6034 26.8640 27.1709 27.3849 27.6178 28.4139 28.8593 29.3296 29.7065 30.1843 30.6104 31.0412 31.1698 31.4690 31.8320 32.0187 32.3125 32.6543 32.7645 33.1826 33.3906 33.7892 34.1939 34.3900 34.4726 34.8093 36.2106 36.5586 36.7391 37.1955 37.3577 38.0189 39.5377 40.3226 41.3120 42.1912 45.0213 45.8105 46.2567 47.3944 47.5685 47.7805 47.8655 47.9022 47.9495 48.1348 48.2330 48.3923 48.4244 48.4759 48.6927 48.7238 48.8733 48.9077 49.2102 49.3654 49.4900 49.6064 51.8404 52.0503 52.5701 52.6834 53.2812 53.7557 55.1843 56.8787 60.4550 65.1579 65.5095 66.5307 67.4731 68.2822 68.4955 69.2306 69.6640 70.0796 72.5983 72.6263 74.0211 74.4336 75.1282 76.8865 80.4213 82.5889 88.0193 88.9280 89.1064 270.2982 687.4593 688.2859 691.9383 694.2291 695.8460 698.8259 890.3826 891.3087 899.2135 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.705797 -0.398321 -0.400144 -0.391349 -0.817445 0.523895 0.526810 0.463189 0.465887 0.474114 -0.903176 0.476652 -0.899361 0.475253 0.477527 0.477283 -0.877970 0.470670 -0.907035 0.460331 -0.872411 0.469804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2942 9.3983 9.4001 9.3913 8.8174 0.4761 0.4732 0.5368 0.5341 0.5259 8.9032 0.5233 8.8994 0.5247 0.5225 0.5227 8.8780 0.5293 8.9070 0.5397 8.8724 0.5302 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 0.7058 -0.3983 -0.4001 -0.3913 -0.8174 0.5239 0.5268 0.4632 0.4659 0.4741 -0.9032 0.4767 -0.8994 0.4753 0.4775 0.4773 -0.8780 0.4707 -0.9070 0.4603 -0.8724 0.4698 3.6611 1.0059 1.0002 1.0108 1.8148 0.7464 0.7409 0.8095 0.7849 0.7602 1.6693 0.7584 1.6754 0.7598 0.7990 0.7963 1.6735 0.7632 1.6458 0.7778 1.6851 0.7770 3.6611 1.0059 1.0002 1.0108 1.8148 0.7464 0.7409 0.8095 0.7849 0.7602 1.6693 0.7584 1.6754 0.7598 0.7990 0.7963 1.6735 0.7632 1.6458 0.7778 1.6851 0.7770 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9571 0.9207 0.9448 0.7659 0.5059 0.4868 0.2347 0.2499 0.1481 0.6631 0.7377 0.7618 0.7573 0.6218 0.7583 0.6361 0.1757 0.1601 0.7652 0.7655 0.7410 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007875361 -781.663243178982 -8.93618 7.52117 -1.41501 -7.05568 5.88645 -1.16923 -1.55619 3.70197 2.14578 2.82378 7.17747 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8063,.4938,.196;-.2722,.6931,1.0528;.8877,1.5328,-.7318;1.9879,.407,.9236;.6367,-.7785,-.5775;.4854,-1.6245,-.0002;-.115,-.7519,-1.3064;-2.4982,1.7938,-1.2184;-.7097,2.9296,-1.3649;2.068,-2.2788,3.3838;-1.1862,-.7093,-2.2781;-1.5841,-1.5877,-2.2988;.3085,-2.8353,.8379;-.4976,-2.6959,1.3484;-1.8711,-.1207,-1.865;1.044,-2.7608,1.4952;-1.5942,3.2715,-1.5382;-1.7675,3.8578,-.7942;-2.9048,.918,-1.034;-2.6748,.7454,-.1145;2.3839,-2.3905,2.4807;2.5482,-1.491,2.1755; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.6500723613 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 2.065e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8063,.4938,.196;-.2722,.6931,1.0528;.8877,1.5328,-.7318;1.9879,.407,.9236;.6367,-.7785,-.5775;.4854,-1.6245,-.0002;-.115,-.7519,-1.3064;-2.4982,1.7938,-1.2184;-.7097,2.9296,-1.3649;2.068,-2.2788,3.3838;-1.1862,-.7093,-2.2781;-1.5841,-1.5877,-2.2988;.3085,-2.8353,.8379;-.4976,-2.6959,1.3484;-1.8711,-.1207,-1.865;1.044,-2.7608,1.4952;-1.5942,3.2715,-1.5382;-1.7675,3.8578,-.7942;-2.9048,.918,-1.034;-2.6748,.7454,-.1145;2.3839,-2.3905,2.4807;2.5482,-1.491,2.1755; 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 1577 GEPOL Volume 1050.8816 GEPOL Surface-area 784.6904 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72642828 661.65007236 -1443.37650065 -2402.24943393 958.87293328 -0.07131569 -1558.64513727 776.91870898 2.00618819 46.000058196944 46.000058196944 92.000116393888 -49.230552574576 -4.183973505207 -53.414526079782 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7366 -681.7176 -681.6186 -531.1142 -530.6238 -530.6073 -530.6028 -530.5085 -530.2198 -192.2755 -35.7291 -34.4436 -34.3707 -31.4691 -30.7742 -30.6096 -30.4474 -30.2107 -29.9362 -17.6992 -17.3264 -16.4110 -16.3214 -16.1606 -16.1377 -16.0208 -15.8919 -15.3260 -15.0609 -13.5307 -13.0734 -13.0622 -12.8555 -12.6956 -12.5248 -12.4669 -12.3463 -12.0611 -11.9702 -11.5777 -11.3512 -10.5067 -10.4151 -10.3372 -10.2785 -10.1188 3.0851 3.4937 4.3620 4.9655 5.1033 5.7719 6.1350 6.9995 7.4410 7.9452 8.1351 8.5217 8.8083 9.2316 10.1840 10.5053 11.4924 13.0772 13.9136 14.8698 21.9799 22.3328 23.0259 23.3773 23.4596 23.6473 24.4785 25.2038 25.5656 25.8342 26.1216 26.5839 26.8754 27.1767 27.3840 27.6256 28.4021 28.8484 29.3294 29.6975 30.1754 30.6009 31.0718 31.1661 31.4757 31.8207 32.0186 32.3040 32.6283 32.7363 33.1669 33.3668 33.8041 34.2171 34.4175 34.4727 34.8064 36.2551 36.5875 36.7701 37.1657 37.3686 38.0840 39.4876 40.3011 41.2665 42.1716 45.0577 45.8237 46.2667 47.3997 47.5594 47.7693 47.8568 47.8909 47.9494 48.1251 48.2128 48.3840 48.4152 48.4842 48.6686 48.7233 48.8470 48.9162 49.1917 49.3433 49.4966 49.5954 51.8339 52.0505 52.5524 52.6837 53.2772 53.7314 55.2005 56.9152 60.4586 65.1235 65.5168 66.5632 67.4586 68.2658 68.5520 69.2488 69.6546 70.0752 72.5569 72.6659 74.1811 74.4028 75.0558 76.7720 80.3288 82.5887 88.0435 88.9124 89.0850 270.2927 687.4614 688.2602 691.9222 694.2400 695.8103 698.7945 890.3912 891.3031 899.2355 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.705757 -0.397909 -0.399222 -0.393051 -0.817204 0.523962 0.527056 0.463610 0.466019 0.474203 -0.904141 0.476348 -0.899171 0.475217 0.477693 0.477094 -0.878028 0.470598 -0.907042 0.460314 -0.871918 0.469814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2942 9.3979 9.3992 9.3931 8.8172 0.4760 0.4729 0.5364 0.5340 0.5258 8.9041 0.5237 8.8992 0.5248 0.5223 0.5229 8.8780 0.5294 8.9070 0.5397 8.8719 0.5302 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 0.7058 -0.3979 -0.3992 -0.3931 -0.8172 0.5240 0.5271 0.4636 0.4660 0.4742 -0.9041 0.4763 -0.8992 0.4752 0.4777 0.4771 -0.8780 0.4706 -0.9070 0.4603 -0.8719 0.4698 3.6615 1.0059 1.0018 1.0088 1.8158 0.7463 0.7409 0.8091 0.7847 0.7600 1.6679 0.7587 1.6757 0.7598 0.7986 0.7965 1.6733 0.7632 1.6463 0.7783 1.6857 0.7767 3.6615 1.0059 1.0018 1.0088 1.8158 0.7463 0.7409 0.8091 0.7847 0.7600 1.6679 0.7587 1.6757 0.7598 0.7986 0.7965 1.6733 0.7632 1.6463 0.7783 1.6857 0.7767 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9566 0.9224 0.9437 0.7661 0.5055 0.4877 0.2350 0.2489 0.1477 0.6631 0.7378 0.7616 0.7575 0.6208 0.7584 0.6360 0.1762 0.1603 0.7652 0.7651 0.7419 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007873380 -781.663432723396 -8.94454 7.51301 -1.43152 -7.07505 5.93032 -1.14473 -1.47828 3.62430 2.14602 2.82224 7.17358 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8044,.5038,.1711;-.2968,.7151,.9953;.9196,1.5351,-.7598;1.9676,.4186,.9355;.6402,-.7768,-.5916;.4909,-1.6193,-.0056;-.1146,-.7545,-1.3152;-2.4903,1.7873,-1.2153;-.6995,2.9289,-1.3459;2.0425,-2.2851,3.388;-1.2002,-.7172,-2.2789;-1.5999,-1.5937,-2.3026;.314,-2.8284,.8394;-.4943,-2.6951,1.347;-1.8818,-.1285,-1.8541;1.0473,-2.749,1.4989;-1.5859,3.2681,-1.516;-1.7658,3.8441,-.7676;-2.8994,.9147,-1.0315;-2.6763,.7408,-.1129;2.3871,-2.3954,2.4945;2.5724,-1.4957,2.1991; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.6998037079 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 2.072e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8044,.5038,.1711;-.2968,.7151,.9953;.9196,1.5351,-.7598;1.9676,.4186,.9355;.6402,-.7768,-.5916;.4909,-1.6193,-.0056;-.1146,-.7545,-1.3152;-2.4903,1.7873,-1.2153;-.6995,2.9289,-1.3459;2.0425,-2.2851,3.388;-1.2002,-.7172,-2.2789;-1.5999,-1.5937,-2.3026;.314,-2.8284,.8394;-.4943,-2.6951,1.347;-1.8818,-.1285,-1.8541;1.0473,-2.749,1.4989;-1.5859,3.2681,-1.516;-1.7658,3.8441,-.7676;-2.8994,.9147,-1.0315;-2.6763,.7408,-.1129;2.3871,-2.3954,2.4945;2.5724,-1.4957,2.1991; 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 1585 GEPOL Volume 1051.5326 GEPOL Surface-area 785.1620 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72639980 661.69980371 -1443.42620350 -2402.37003011 958.94382660 -0.07126734 -1558.63915649 776.91275670 2.00619586 46.000057786767 46.000057786767 92.000115573534 -49.230001688252 -4.183875069061 -53.413876757313 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7644 -681.6794 -681.6211 -531.1430 -530.6213 -530.6092 -530.5616 -530.5138 -530.2546 -192.2936 -35.7213 -34.4380 -34.3627 -31.4698 -30.7641 -30.6212 -30.4354 -30.2159 -29.9550 -17.6923 -17.3282 -16.3875 -16.3016 -16.1673 -16.1534 -16.0342 -15.9280 -15.3266 -15.0502 -13.5362 -13.0765 -13.0607 -12.8533 -12.6964 -12.5163 -12.4675 -12.3414 -12.0688 -11.9558 -11.5749 -11.3506 -10.5070 -10.4035 -10.3394 -10.2839 -10.1360 3.0942 3.4910 4.3658 4.9674 5.1260 5.7639 6.1343 6.9850 7.4143 7.9350 8.1674 8.5267 8.7522 9.2511 10.1666 10.4839 11.4683 13.0334 13.8611 14.8593 21.9893 22.3428 23.0173 23.3919 23.4660 23.6814 24.4684 25.2096 25.5615 25.8276 26.1212 26.5532 26.8895 27.1960 27.3736 27.6291 28.3785 28.8316 29.3322 29.6748 30.1716 30.5815 31.1022 31.1616 31.5107 31.8181 32.0633 32.3025 32.5923 32.7005 33.1340 33.3171 33.8323 34.2493 34.4448 34.4928 34.8289 36.2919 36.6113 36.8141 37.1169 37.3739 38.1554 39.3513 40.2657 41.1972 42.1949 45.0601 45.7990 46.2939 47.3931 47.5458 47.7410 47.8496 47.8900 47.9549 48.1167 48.1800 48.3683 48.3949 48.4840 48.6122 48.7170 48.8043 48.8937 49.1693 49.3109 49.4985 49.5783 51.7961 52.0725 52.5133 52.6781 53.2810 53.7073 55.1929 56.9461 60.4287 65.0465 65.5442 66.5741 67.4058 68.3191 68.5697 69.2557 69.6779 70.0328 72.4922 72.7019 74.2469 74.4101 75.1759 76.6473 80.1842 82.5630 88.0270 88.8321 89.0702 270.2308 687.4566 688.2247 691.9238 694.2445 695.8523 698.7340 890.3705 891.2892 899.2321 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.707328 -0.398024 -0.398088 -0.395924 -0.817002 0.524338 0.526827 0.464461 0.466507 0.474218 -0.905319 0.475458 -0.899207 0.475264 0.477871 0.477019 -0.878477 0.470724 -0.907749 0.460862 -0.870671 0.469583 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2927 9.3980 9.3981 9.3959 8.8170 0.4757 0.4732 0.5355 0.5335 0.5258 8.9053 0.5245 8.8992 0.5247 0.5221 0.5230 8.8785 0.5293 8.9077 0.5391 8.8707 0.5304 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 0.7073 -0.3980 -0.3981 -0.3959 -0.8170 0.5243 0.5268 0.4645 0.4665 0.4742 -0.9053 0.4755 -0.8992 0.4753 0.4779 0.4770 -0.8785 0.4707 -0.9077 0.4609 -0.8707 0.4696 3.6597 1.0056 1.0038 1.0051 1.8169 0.7458 0.7416 0.8086 0.7843 0.7599 1.6660 0.7595 1.6756 0.7597 0.7979 0.7966 1.6729 0.7631 1.6462 0.7784 1.6871 0.7761 3.6597 1.0056 1.0038 1.0051 1.8169 0.7458 0.7416 0.8086 0.7843 0.7599 1.6660 0.7595 1.6756 0.7597 0.7979 0.7966 1.6729 0.7631 1.6462 0.7784 1.6871 0.7761 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9546 0.9244 0.9422 0.7657 0.5051 0.4893 0.2348 0.2480 0.1478 0.6624 0.7372 0.7614 0.7583 0.6187 0.7584 0.6359 0.1776 0.1605 0.7649 0.7638 0.7440 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007873809 -781.663427993916 -8.92460 7.48696 -1.43764 -7.17485 6.00834 -1.16651 -1.26876 3.46334 2.19457 2.87119 7.29797 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8015,.5158,.152;-.3148,.7467,.9518;.9483,1.5393,-.7833;1.9498,.4241,.9406;.6418,-.7712,-.6031;.497,-1.6106,-.0109;-.1174,-.7567,-1.3207;-2.4842,1.7804,-1.2106;-.6875,2.9246,-1.3309;2.021,-2.2921,3.3939;-1.2134,-.7262,-2.2795;-1.6173,-1.6009,-2.2975;.322,-2.8172,.8372;-.4875,-2.6897,1.3444;-1.8913,-.1308,-1.8554;1.0548,-2.7404,1.4973;-1.5753,3.2619,-1.4966;-1.7597,3.8274,-.7407;-2.8991,.9091,-1.0328;-2.6828,.7297,-.1133;2.3871,-2.4022,2.5087;2.5881,-1.5034,2.2215; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.7109835196 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 2.082e-02 Time for diagonalization 0.009 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 0.020 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8015,.5158,.152;-.3148,.7467,.9518;.9483,1.5393,-.7833;1.9498,.4241,.9406;.6418,-.7712,-.6031;.497,-1.6106,-.0109;-.1174,-.7567,-1.3207;-2.4842,1.7804,-1.2106;-.6875,2.9246,-1.3309;2.021,-2.2921,3.3939;-1.2134,-.7262,-2.2795;-1.6173,-1.6009,-2.2975;.322,-2.8172,.8372;-.4875,-2.6897,1.3444;-1.8913,-.1308,-1.8554;1.0548,-2.7404,1.4973;-1.5753,3.2619,-1.4966;-1.7597,3.8274,-.7407;-2.8991,.9091,-1.0328;-2.6828,.7297,-.1133;2.3871,-2.4022,2.5087;2.5881,-1.5034,2.2215; 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 1586 GEPOL Volume 1052.6244 GEPOL Surface-area 785.6760 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72635211 661.71098352 -1443.43733563 -2402.41040109 958.97306547 -0.07131215 -1558.63031728 776.90396517 2.00620719 46.000044801480 46.000044801480 92.000089602960 -49.228937247645 -4.183767032971 -53.412704280616 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7683 -681.6843 -681.6317 -531.1546 -530.6333 -530.6081 -530.5495 -530.5087 -530.2457 -192.3070 -35.7164 -34.4345 -34.3609 -31.4713 -30.7622 -30.6200 -30.4268 -30.2177 -29.9462 -17.6913 -17.3251 -16.3810 -16.2906 -16.1706 -16.1541 -16.0416 -15.9318 -15.3254 -15.0439 -13.5413 -13.0789 -13.0580 -12.8500 -12.6964 -12.5081 -12.4682 -12.3400 -12.0693 -11.9440 -11.5765 -11.3613 -10.5071 -10.4005 -10.3420 -10.2811 -10.1293 3.0979 3.4892 4.3633 4.9682 5.1340 5.7603 6.1328 6.9818 7.3893 7.9192 8.1815 8.5307 8.7185 9.2624 10.1756 10.4508 11.4411 13.0054 13.8393 14.8498 21.9965 22.3341 23.0117 23.3967 23.4593 23.7162 24.4545 25.2057 25.5589 25.8254 26.1069 26.5328 26.9011 27.1946 27.3656 27.6373 28.3724 28.8173 29.3311 29.6652 30.1770 30.5854 31.1327 31.1716 31.5256 31.8237 32.0840 32.3028 32.5535 32.6821 33.0977 33.2886 33.8417 34.2582 34.4480 34.5470 34.8684 36.2967 36.6175 36.8429 37.0806 37.3755 38.1732 39.2076 40.2641 41.1599 42.2336 45.0239 45.7764 46.3085 47.3806 47.5468 47.7307 47.8392 47.8981 47.9623 48.1085 48.1738 48.3626 48.3789 48.4561 48.5859 48.7110 48.7961 48.8673 49.1464 49.3027 49.5101 49.5754 51.7680 52.0999 52.4688 52.6826 53.2869 53.7127 55.1790 56.9135 60.3913 65.0011 65.5606 66.5663 67.3430 68.3063 68.5695 69.2413 69.6749 69.9932 72.4750 72.7028 74.2818 74.4456 75.2340 76.6231 80.1276 82.5236 87.9932 88.7718 89.0722 270.1733 687.4548 688.2112 691.9281 694.2540 695.8808 698.7041 890.3456 891.2684 899.2040 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.709298 -0.398655 -0.398062 -0.397380 -0.816893 0.524828 0.526451 0.464618 0.466858 0.474375 -0.906597 0.474991 -0.899451 0.475349 0.477976 0.477159 -0.878652 0.470698 -0.907277 0.460788 -0.870048 0.469627 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2907 9.3987 9.3981 9.3974 8.8169 0.4752 0.4735 0.5354 0.5331 0.5256 8.9066 0.5250 8.8995 0.5247 0.5220 0.5228 8.8787 0.5293 8.9073 0.5392 8.8700 0.5304 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 0.7093 -0.3987 -0.3981 -0.3974 -0.8169 0.5248 0.5265 0.4646 0.4669 0.4744 -0.9066 0.4750 -0.8995 0.4753 0.4780 0.4772 -0.8787 0.4707 -0.9073 0.4608 -0.8700 0.4696 3.6573 1.0052 1.0042 1.0027 1.8176 0.7452 0.7423 0.8085 0.7842 0.7597 1.6640 0.7600 1.6752 0.7596 0.7976 0.7966 1.6728 0.7632 1.6473 0.7788 1.6879 0.7753 3.6573 1.0052 1.0042 1.0027 1.8176 0.7452 0.7423 0.8085 0.7842 0.7597 1.6640 0.7600 1.6752 0.7596 0.7976 0.7966 1.6728 0.7632 1.6473 0.7788 1.6879 0.7753 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9528 0.9244 0.9420 0.7651 0.5048 0.4909 0.2346 0.2471 0.1478 0.6621 0.7364 0.7611 0.7586 0.6171 0.7584 0.6356 0.1790 0.1606 0.7649 0.7635 0.7456 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007874880 -781.663411139772 -8.91154 7.46844 -1.44310 -7.29352 6.09557 -1.19795 -1.09186 3.33721 2.24534 2.92561 7.43631 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7997,.5262,.146;-.3134,.7701,.945;.9536,1.5472,-.7904;1.9457,.426,.9326;.6379,-.762,-.608;.5017,-1.6021,-.0156;-.1254,-.7544,-1.3209;-2.4825,1.777,-1.2099;-.6771,2.9165,-1.325;2.0141,-2.299,3.4007;-1.2228,-.7313,-2.2801;-1.6236,-1.6079,-2.2923;.3295,-2.8071,.8318;-.4813,-2.6842,1.3388;-1.9008,-.1372,-1.8561;1.0612,-2.7365,1.4933;-1.565,3.255,-1.4872;-1.7487,3.8147,-.7258;-2.9047,.9066,-1.0393;-2.6905,.7195,-.1196;2.384,-2.4088,2.5183;2.5896,-1.5106,2.2357; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.7930778281 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 2.083e-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 0.008 sec Total time needed 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7997,.5262,.146;-.3134,.7701,.945;.9536,1.5472,-.7904;1.9457,.426,.9326;.6379,-.762,-.608;.5017,-1.6021,-.0156;-.1254,-.7544,-1.3209;-2.4825,1.777,-1.2099;-.6771,2.9165,-1.325;2.0141,-2.299,3.4007;-1.2228,-.7313,-2.2801;-1.6236,-1.6079,-2.2923;.3295,-2.8071,.8318;-.4813,-2.6842,1.3388;-1.9008,-.1372,-1.8561;1.0612,-2.7365,1.4933;-1.565,3.255,-1.4872;-1.7487,3.8147,-.7258;-2.9047,.9066,-1.0393;-2.6905,.7195,-.1196;2.384,-2.4088,2.5183;2.5896,-1.5106,2.2357; 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 1581 GEPOL Volume 1053.0674 GEPOL Surface-area 786.2701 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72644284 661.79307783 -1443.51952067 -2402.57153649 959.05201582 -0.07154160 -1558.63825922 776.91181638 2.00619713 46.000038197105 46.000038197105 92.000076394210 -49.229931306433 -4.183949063404 -53.413880369837 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7621 -681.6757 -681.6328 -531.1498 -530.6289 -530.6067 -530.5406 -530.5071 -530.2552 -192.2946 -35.7259 -34.4358 -34.3670 -31.4697 -30.7686 -30.6177 -30.4262 -30.2184 -29.9379 -17.6959 -17.3197 -16.3896 -16.2866 -16.1709 -16.1481 -16.0472 -15.9284 -15.3256 -15.0507 -13.5415 -13.0806 -13.0572 -12.8528 -12.6990 -12.5041 -12.4659 -12.3410 -12.0677 -11.9415 -11.5734 -11.3673 -10.5047 -10.3991 -10.3414 -10.2789 -10.1281 3.0993 3.4923 4.3634 4.9724 5.1283 5.7685 6.1424 6.9954 7.3855 7.9151 8.1858 8.5333 8.7346 9.2707 10.1987 10.4408 11.4373 13.0205 13.8850 14.8859 21.9978 22.3236 23.0038 23.3972 23.4459 23.7377 24.4509 25.2010 25.5608 25.8353 26.0997 26.5465 26.9153 27.1824 27.3680 27.6438 28.3890 28.8168 29.3219 29.6629 30.1973 30.6007 31.1347 31.1851 31.5229 31.8408 32.0893 32.3037 32.5490 32.6789 33.0911 33.2801 33.8400 34.2484 34.4493 34.5614 34.8906 36.2903 36.6072 36.8497 37.0937 37.3943 38.1273 39.1083 40.2936 41.1881 42.2742 44.9983 45.8509 46.3661 47.3797 47.5592 47.7430 47.8315 47.9059 47.9650 48.1103 48.1871 48.3639 48.3773 48.4322 48.5850 48.7150 48.7873 48.9280 49.1358 49.3092 49.5350 49.5849 51.7785 52.1104 52.4544 52.6916 53.2818 53.7256 55.1992 56.8874 60.4041 65.0139 65.6078 66.5952 67.3559 68.2991 68.5645 69.2642 69.6812 69.9989 72.5281 72.6984 74.2345 74.4814 75.2951 76.6839 80.1775 82.5244 88.0055 88.8414 89.1176 270.2119 687.4636 688.2258 691.9429 694.2667 695.9090 698.7102 890.3830 891.3084 899.2185 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.707579 -0.398031 -0.397990 -0.395721 -0.817305 0.525160 0.525982 0.464674 0.467161 0.474366 -0.906765 0.474738 -0.899752 0.475395 0.477920 0.477354 -0.879195 0.470579 -0.907268 0.460928 -0.869446 0.469638 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2924 9.3980 9.3980 9.3957 8.8173 0.4748 0.4740 0.5353 0.5328 0.5256 8.9068 0.5253 8.8998 0.5246 0.5221 0.5226 8.8792 0.5294 8.9073 0.5391 8.8694 0.5304 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 0.7076 -0.3980 -0.3980 -0.3957 -0.8173 0.5252 0.5260 0.4647 0.4672 0.4744 -0.9068 0.4747 -0.8998 0.4754 0.4779 0.4774 -0.8792 0.4706 -0.9073 0.4609 -0.8694 0.4696 3.6595 1.0062 1.0044 1.0041 1.8168 0.7448 0.7429 0.8084 0.7844 0.7597 1.6636 0.7602 1.6748 0.7596 0.7977 0.7965 1.6724 0.7633 1.6474 0.7785 1.6887 0.7748 3.6595 1.0062 1.0044 1.0041 1.8168 0.7448 0.7429 0.8084 0.7844 0.7597 1.6636 0.7602 1.6748 0.7596 0.7977 0.7965 1.6724 0.7633 1.6474 0.7785 1.6887 0.7748 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9540 0.9231 0.9453 0.7640 0.5046 0.4915 0.2343 0.2470 0.1480 0.6618 0.7350 0.7612 0.7589 0.6168 0.7583 0.6353 0.1795 0.1608 0.7650 0.7636 0.7466 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007874778 -781.663499928532 -8.90753 7.47398 -1.43355 -7.40100 6.16014 -1.24085 -1.02320 3.30403 2.28083 2.96597 7.53890 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.799,.5673,.1238;-.3116,.859,.9095;.9852,1.5758,-.822;1.9317,.4362,.9152;.621,-.7253,-.623;.5087,-1.5654,-.0262;-.1521,-.7382,-1.3232;-2.476,1.7637,-1.2058;-.6428,2.8839,-1.3082;1.9756,-2.3273,3.4219;-1.2582,-.756,-2.282;-1.6507,-1.6375,-2.2638;.3586,-2.7743,.809;-.458,-2.6751,1.3136;-1.935,-.158,-1.8648;1.0845,-2.7201,1.4784;-1.5312,3.23,-1.4518;-1.7061,3.7658,-.6687;-2.9259,.8989,-1.062;-2.7247,.6852,-.1421;2.376,-2.4342,2.5526;2.6129,-1.5371,2.2919; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.4961699640 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 2.084e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.799,.5673,.1238;-.3116,.859,.9095;.9852,1.5758,-.822;1.9317,.4362,.9152;.621,-.7253,-.623;.5087,-1.5654,-.0262;-.1521,-.7382,-1.3232;-2.476,1.7637,-1.2058;-.6428,2.8839,-1.3082;1.9756,-2.3273,3.4219;-1.2582,-.756,-2.282;-1.6507,-1.6375,-2.2638;.3586,-2.7743,.809;-.458,-2.6751,1.3136;-1.935,-.158,-1.8648;1.0845,-2.7201,1.4784;-1.5312,3.23,-1.4518;-1.7061,3.7658,-.6687;-2.9259,.8989,-1.062;-2.7247,.6852,-.1421;2.376,-2.4342,2.5526;2.6129,-1.5371,2.2919; 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 1582 GEPOL Volume 1055.0497 GEPOL Surface-area 788.7924 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72640262 661.49616996 -1443.22257259 -2401.98054882 958.75797623 -0.07241215 -1558.62796848 776.90156586 2.00621036 46.000007009470 46.000007009470 92.000014018940 -49.228844653741 -4.184042882897 -53.412887536638 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7706 -681.6654 -681.6311 -531.1377 -530.6398 -530.6104 -530.5157 -530.5053 -530.2350 -192.2853 -35.7402 -34.4464 -34.3733 -31.4569 -30.7672 -30.5994 -30.4129 -30.2114 -29.9032 -17.7094 -17.3026 -16.3887 -16.2672 -16.1654 -16.1291 -16.0559 -15.9000 -15.3187 -15.0680 -13.5346 -13.0864 -13.0478 -12.8601 -12.6990 -12.4891 -12.4550 -12.3433 -12.0671 -11.9351 -11.5723 -11.3688 -10.5010 -10.3953 -10.3400 -10.2700 -10.1080 3.0976 3.4890 4.3545 4.9783 5.1147 5.7707 6.1635 7.0199 7.3354 7.8696 8.1893 8.5256 8.7547 9.2870 10.2279 10.4354 11.4021 12.9956 14.0124 14.9477 21.9850 22.2988 22.9820 23.3588 23.4559 23.8055 24.4387 25.1856 25.5586 25.8486 26.0587 26.5294 26.9453 27.1501 27.3700 27.6548 28.4414 28.7915 29.3077 29.6579 30.2380 30.6907 31.1463 31.2167 31.5203 31.9159 32.0845 32.3174 32.4968 32.6565 33.0659 33.2580 33.8368 34.2255 34.4808 34.6129 34.9659 36.2481 36.5773 36.8237 37.1211 37.4301 37.9522 38.6619 40.3792 41.2290 42.3553 44.9211 45.9678 46.3986 47.3489 47.5952 47.7788 47.8324 47.9334 47.9767 48.1194 48.2079 48.3437 48.3628 48.3855 48.5644 48.7064 48.8084 48.9843 49.0968 49.3242 49.5907 49.6312 51.8107 52.1131 52.4182 52.7237 53.2292 53.7883 55.2596 56.7881 60.3830 64.9475 65.7753 66.5755 67.3740 68.2717 68.5582 69.3150 69.6594 69.9674 72.5319 72.6944 74.1040 74.5515 75.4252 76.7756 80.2726 82.4560 87.9959 88.9554 89.1704 270.2338 687.4668 688.2591 691.9747 694.3048 695.9774 698.7166 890.4225 891.3690 899.2231 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.706640 -0.397996 -0.399595 -0.391565 -0.818598 0.526310 0.524594 0.464437 0.468354 0.474603 -0.907220 0.473971 -0.900502 0.475566 0.477409 0.477815 -0.881077 0.470126 -0.906143 0.460685 -0.867953 0.470139 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2934 9.3980 9.3996 9.3916 8.8186 0.4737 0.4754 0.5356 0.5316 0.5254 8.9072 0.5260 8.9005 0.5244 0.5226 0.5222 8.8811 0.5299 8.9061 0.5393 8.8680 0.5299 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 0.7066 -0.3980 -0.3996 -0.3916 -0.8186 0.5263 0.5246 0.4644 0.4684 0.4746 -0.9072 0.4740 -0.9005 0.4756 0.4774 0.4778 -0.8811 0.4701 -0.9061 0.4607 -0.8680 0.4701 3.6607 1.0065 1.0031 1.0082 1.8144 0.7433 0.7451 0.8084 0.7851 0.7594 1.6625 0.7609 1.6736 0.7594 0.7983 0.7963 1.6709 0.7638 1.6488 0.7779 1.6907 0.7723 3.6607 1.0065 1.0031 1.0082 1.8144 0.7433 0.7451 0.8084 0.7851 0.7594 1.6625 0.7609 1.6736 0.7594 0.7983 0.7963 1.6709 0.7638 1.6488 0.7779 1.6907 0.7723 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9551 0.9166 0.9549 0.7613 0.5032 0.4937 0.2340 0.2466 0.1484 0.6612 0.7299 0.7608 0.7597 0.6162 0.7582 0.6346 0.1808 0.1612 0.7654 0.7647 0.7498 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007866693 -781.663488134365 -8.92855 7.52358 -1.40497 -7.80780 6.41501 -1.39279 -0.76214 3.17210 2.40995 3.11796 7.92523 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8029,.5608,.135;-.2998,.8366,.9351;.9698,1.5742,-.8085;1.9448,.4339,.913;.619,-.7265,-.6172;.5064,-1.5699,-.0251;-.151,-.7344,-1.3208;-2.4819,1.7668,-1.2108;-.6516,2.8833,-1.3204;1.984,-2.3261,3.4189;-1.2514,-.7529,-2.2819;-1.642,-1.6347,-2.2617;.3552,-2.7795,.8093;-.4607,-2.677,1.3132;-1.9304,-.1546,-1.869;1.0808,-2.7225,1.4787;-1.5394,3.2326,-1.4615;-1.7062,3.7738,-.6819;-2.9272,.9024,-1.0609;-2.7243,.6956,-.1412;2.3757,-2.4312,2.5457;2.6083,-1.5334,2.2842; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.4657601525 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 2.073e-02 Time for diagonalization 0.009 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 0.026 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8029,.5608,.135;-.2998,.8366,.9351;.9698,1.5742,-.8085;1.9448,.4339,.913;.619,-.7265,-.6172;.5064,-1.5699,-.0251;-.151,-.7344,-1.3208;-2.4819,1.7668,-1.2108;-.6516,2.8833,-1.3204;1.984,-2.3261,3.4189;-1.2514,-.7529,-2.2819;-1.642,-1.6347,-2.2617;.3552,-2.7795,.8093;-.4607,-2.677,1.3132;-1.9304,-.1546,-1.869;1.0808,-2.7225,1.4787;-1.5394,3.2326,-1.4615;-1.7062,3.7738,-.6819;-2.9272,.9024,-1.0609;-2.7243,.6956,-.1412;2.3757,-2.4312,2.5457;2.6083,-1.5334,2.2842; 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 1581 GEPOL Volume 1054.6393 GEPOL Surface-area 788.9048 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72645921 661.46576015 -1443.19221936 -2401.91111131 958.71889195 -0.07221353 -1558.64695212 776.92049291 2.00618592 46.000015102433 46.000015102433 92.000030204866 -49.231185931232 -4.184214861395 -53.415400792627 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7632 -681.6724 -681.6253 -531.1232 -530.6386 -530.6071 -530.5283 -530.5005 -530.2385 -192.2712 -35.7437 -34.4503 -34.3753 -31.4551 -30.7728 -30.6067 -30.4210 -30.2138 -29.9187 -17.7114 -17.3078 -16.3934 -16.2778 -16.1674 -16.1345 -16.0544 -15.9104 -15.3237 -15.0721 -13.5316 -13.0832 -13.0535 -12.8663 -12.7017 -12.4943 -12.4567 -12.3456 -12.0668 -11.9433 -11.5720 -11.3532 -10.4992 -10.3991 -10.3425 -10.2706 -10.1132 3.0983 3.4905 4.3594 4.9834 5.1190 5.7738 6.1686 7.0205 7.3503 7.8863 8.1871 8.5364 8.7648 9.2853 10.2290 10.4612 11.4288 13.0201 14.0144 14.9563 21.9773 22.3028 22.9851 23.3630 23.4518 23.7855 24.4430 25.1898 25.5615 25.8526 26.0675 26.5424 26.9412 27.1616 27.3802 27.6534 28.4516 28.8048 29.3123 29.6615 30.2377 30.6826 31.1318 31.2143 31.5380 31.8943 32.0673 32.3195 32.5321 32.6559 33.0990 33.2687 33.8352 34.2198 34.4708 34.5811 34.9245 36.2477 36.5938 36.8061 37.1420 37.4209 37.9505 38.7292 40.3764 41.2595 42.3422 44.9909 45.9674 46.3975 47.3535 47.5915 47.7764 47.8400 47.9275 47.9697 48.1175 48.2009 48.3580 48.3746 48.3982 48.5707 48.7077 48.8012 48.9916 49.1033 49.3183 49.5922 49.6232 51.8358 52.1042 52.4525 52.7310 53.2143 53.7705 55.2723 56.8222 60.4079 64.9709 65.7768 66.6047 67.4264 68.2879 68.5811 69.3220 69.6644 70.0075 72.5482 72.7193 74.1809 74.5654 75.3570 76.7974 80.3462 82.4920 88.0429 88.9809 89.1638 270.2883 687.4770 688.2585 691.9733 694.3102 695.9349 698.7309 890.4407 891.3759 899.2592 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.705023 -0.397178 -0.399261 -0.391269 -0.818624 0.526021 0.524976 0.464514 0.467998 0.474616 -0.906555 0.474296 -0.900464 0.475465 0.477420 0.477856 -0.880878 0.470054 -0.906680 0.460682 -0.868150 0.470138 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2950 9.3972 9.3993 9.3913 8.8186 0.4740 0.4750 0.5355 0.5320 0.5254 8.9066 0.5257 8.9005 0.5245 0.5226 0.5221 8.8809 0.5299 8.9067 0.5393 8.8681 0.5299 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 0.7050 -0.3972 -0.3993 -0.3913 -0.8186 0.5260 0.5250 0.4645 0.4680 0.4746 -0.9066 0.4743 -0.9005 0.4755 0.4774 0.4779 -0.8809 0.4701 -0.9067 0.4607 -0.8681 0.4701 3.6628 1.0071 1.0033 1.0088 1.8139 0.7436 0.7447 0.8084 0.7854 0.7594 1.6637 0.7606 1.6737 0.7594 0.7983 0.7962 1.6710 0.7638 1.6478 0.7778 1.6905 0.7726 3.6628 1.0071 1.0033 1.0088 1.8139 0.7436 0.7447 0.8084 0.7854 0.7594 1.6637 0.7606 1.6737 0.7594 0.7983 0.7962 1.6710 0.7638 1.6478 0.7778 1.6905 0.7726 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9568 0.9170 0.9547 0.7617 0.5034 0.4928 0.2341 0.2469 0.1483 0.6614 0.7305 0.7609 0.7593 0.6175 0.7582 0.6345 0.1796 0.1612 0.7655 0.7650 0.7493 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007863374 -781.663594231280 -8.94884 7.55053 -1.39831 -7.73320 6.36351 -1.36968 -0.86957 3.24708 2.37752 3.07959 7.82770 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8079,.5675,.1375;-.289,.8433,.9454;.9718,1.583,-.8059;1.9537,.4353,.9089;.6123,-.7165,-.6165;.5052,-1.5627,-.0268;-.1569,-.7242,-1.3201;-2.486,1.7661,-1.2152;-.6517,2.8715,-1.3313;1.9775,-2.336,3.4216;-1.2568,-.7574,-2.2815;-1.6417,-1.6412,-2.2495;.3617,-2.7756,.8024;-.4567,-2.6796,1.3031;-1.9382,-.1589,-1.8732;1.0839,-2.717,1.4757;-1.5383,3.2291,-1.4607;-1.6927,3.7639,-.6744;-2.9364,.9049,-1.0669;-2.7386,.6969,-.1472;2.3742,-2.4367,2.5497;2.6158,-1.5384,2.2972; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.0112133781 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 2.066e-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 0.008 sec Total time needed 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8079,.5675,.1375;-.289,.8433,.9454;.9718,1.583,-.8059;1.9537,.4353,.9089;.6123,-.7165,-.6165;.5052,-1.5627,-.0268;-.1569,-.7242,-1.3201;-2.486,1.7661,-1.2152;-.6517,2.8715,-1.3313;1.9775,-2.336,3.4216;-1.2568,-.7574,-2.2815;-1.6417,-1.6412,-2.2495;.3617,-2.7756,.8024;-.4567,-2.6796,1.3031;-1.9382,-.1589,-1.8732;1.0839,-2.717,1.4757;-1.5383,3.2291,-1.4607;-1.6927,3.7639,-.6744;-2.9364,.9049,-1.0669;-2.7386,.6969,-.1472;2.3742,-2.4367,2.5497;2.6158,-1.5384,2.2972; 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 1583 GEPOL Volume 1055.2080 GEPOL Surface-area 790.2039 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72636458 661.01121338 -1442.73757796 -2400.99924199 958.26166403 -0.07245412 -1558.64950248 776.92313790 2.00618237 46.000010922739 46.000010922739 92.000021845478 -49.231502758665 -4.184162934276 -53.415665692941 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7614 -681.6759 -681.6185 -531.1158 -530.6458 -530.6090 -530.5356 -530.4999 -530.2405 -192.2726 -35.7377 -34.4484 -34.3703 -31.4523 -30.7736 -30.6071 -30.4223 -30.2140 -29.9257 -17.7151 -17.3098 -16.3905 -16.2802 -16.1690 -16.1337 -16.0507 -15.9164 -15.3206 -15.0702 -13.5237 -13.0784 -13.0533 -12.8700 -12.7014 -12.4927 -12.4544 -12.3470 -12.0681 -11.9470 -11.5704 -11.3393 -10.4985 -10.4029 -10.3467 -10.2697 -10.1153 3.0948 3.4859 4.3579 4.9877 5.1179 5.7728 6.1697 7.0223 7.3368 7.8774 8.1824 8.5423 8.7545 9.2802 10.2217 10.4813 11.4359 13.0077 14.0222 14.9477 21.9668 22.3062 22.9817 23.3565 23.4551 23.7840 24.4459 25.1885 25.5596 25.8525 26.0611 26.5357 26.9408 27.1662 27.3876 27.6486 28.4700 28.7971 29.3180 29.6661 30.2404 30.7084 31.1234 31.2205 31.5535 31.8836 32.0461 32.3283 32.5436 32.6435 33.1242 33.2767 33.8311 34.1977 34.4695 34.5704 34.9114 36.2201 36.5933 36.7660 37.1601 37.4085 37.8872 38.6336 40.3928 41.2756 42.3410 45.0136 45.9490 46.3840 47.3410 47.5863 47.7789 47.8445 47.9291 47.9672 48.1165 48.1870 48.3536 48.3823 48.4022 48.5528 48.6949 48.8006 48.9753 49.0921 49.3065 49.5902 49.6340 51.8578 52.0943 52.4628 52.7397 53.1626 53.7736 55.2961 56.8048 60.4060 64.9581 65.7960 66.5770 67.4163 68.2884 68.6020 69.3219 69.6531 70.0095 72.5329 72.7270 74.2029 74.5844 75.3154 76.8088 80.4007 82.4775 88.0354 88.9728 89.1307 270.2837 687.4716 688.2544 691.9707 694.3281 695.9080 698.7280 890.4253 891.3643 899.2510 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.705575 -0.397247 -0.400095 -0.391255 -0.818806 0.526163 0.525077 0.464563 0.467934 0.474744 -0.906144 0.474415 -0.900617 0.475460 0.477250 0.477996 -0.881119 0.469963 -0.906965 0.460711 -0.867988 0.470386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2944 9.3972 9.4001 9.3913 8.8188 0.4738 0.4749 0.5354 0.5321 0.5253 8.9061 0.5256 8.9006 0.5245 0.5228 0.5220 8.8811 0.5300 8.9070 0.5393 8.8680 0.5296 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 0.7056 -0.3972 -0.4001 -0.3913 -0.8188 0.5262 0.5251 0.4646 0.4679 0.4747 -0.9061 0.4744 -0.9006 0.4755 0.4772 0.4780 -0.8811 0.4700 -0.9070 0.4607 -0.8680 0.4704 3.6622 1.0067 1.0025 1.0089 1.8133 0.7434 0.7448 0.8085 0.7857 0.7593 1.6644 0.7605 1.6734 0.7594 0.7985 0.7961 1.6708 0.7639 1.6471 0.7774 1.6908 0.7720 3.6622 1.0067 1.0025 1.0089 1.8133 0.7434 0.7448 0.8085 0.7857 0.7593 1.6644 0.7605 1.6734 0.7594 0.7985 0.7961 1.6708 0.7639 1.6471 0.7774 1.6908 0.7720 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9576 0.9149 0.9555 0.7619 0.5029 0.4925 0.2343 0.2470 0.1483 0.6615 0.7300 0.7607 0.7592 0.6185 0.7583 0.6342 0.1788 0.1614 0.7656 0.7655 0.7496 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007852789 -781.663635708559 -8.99290 7.60204 -1.39086 -7.79701 6.39280 -1.40421 -0.88709 3.27238 2.38529 3.09773 7.87380 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8119,.573,.1387;-.2825,.8478,.9515;.9755,1.5913,-.8033;1.9606,.4382,.9073;.6086,-.7085,-.6158;.505,-1.5568,-.0275;-.1601,-.7161,-1.3196;-2.4921,1.7664,-1.2196;-.6524,2.8596,-1.3425;1.9734,-2.347,3.4243;-1.2614,-.7595,-2.2797;-1.6427,-1.6441,-2.2387;.368,-2.7733,.7964;-.4522,-2.6837,1.295;-1.9444,-.1599,-1.8757;1.0879,-2.7128,1.4725;-1.5369,3.2255,-1.462;-1.6804,3.7544,-.6702;-2.9456,.9075,-1.0715;-2.755,.7004,-.1507;2.3736,-2.4421,2.5534;2.6223,-1.5433,2.3102; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.5341618907 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 2.062e-02 Time for diagonalization 0.009 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 0.021 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8119,.573,.1387;-.2825,.8478,.9515;.9755,1.5913,-.8033;1.9606,.4382,.9073;.6086,-.7085,-.6158;.505,-1.5568,-.0275;-.1601,-.7161,-1.3196;-2.4921,1.7664,-1.2196;-.6524,2.8596,-1.3425;1.9734,-2.347,3.4243;-1.2614,-.7595,-2.2797;-1.6427,-1.6441,-2.2387;.368,-2.7733,.7964;-.4522,-2.6837,1.295;-1.9444,-.1599,-1.8757;1.0879,-2.7128,1.4725;-1.5369,3.2255,-1.462;-1.6804,3.7544,-.6702;-2.9456,.9075,-1.0715;-2.755,.7004,-.1507;2.3736,-2.4421,2.5534;2.6223,-1.5433,2.3102; 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 1581 GEPOL Volume 1055.7317 GEPOL Surface-area 791.4187 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72623691 660.53416189 -1442.26039880 -2400.04464459 957.78424579 -0.07262365 -1558.64705379 776.92081688 2.00618521 46.000006355994 46.000006355994 92.000012711987 -49.231410948916 -4.184055349211 -53.415466298127 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7638 -681.6725 -681.6117 -531.1166 -530.6465 -530.6112 -530.5397 -530.4952 -530.2374 -192.2788 -35.7254 -34.4404 -34.3606 -31.4535 -30.7751 -30.6089 -30.4248 -30.2161 -29.9311 -17.7180 -17.3127 -16.3896 -16.2835 -16.1722 -16.1354 -16.0462 -15.9231 -15.3147 -15.0610 -13.5178 -13.0729 -13.0524 -12.8700 -12.7017 -12.4889 -12.4514 -12.3443 -12.0698 -11.9452 -11.5673 -11.3302 -10.4996 -10.4060 -10.3511 -10.2686 -10.1153 3.0931 3.4831 4.3600 4.9920 5.1173 5.7736 6.1716 7.0229 7.3238 7.8660 8.1782 8.5469 8.7373 9.2733 10.2111 10.4910 11.4454 12.9886 14.0077 14.9248 21.9619 22.3129 22.9792 23.3535 23.4599 23.7861 24.4469 25.1892 25.5577 25.8529 26.0589 26.5319 26.9418 27.1694 27.3899 27.6463 28.4807 28.7885 29.3197 29.6718 30.2450 30.7311 31.1268 31.2309 31.5669 31.8709 32.0327 32.3344 32.5541 32.6322 33.1432 33.2866 33.8292 34.1737 34.4678 34.5656 34.9022 36.1938 36.5910 36.7302 37.1693 37.3861 37.8357 38.5473 40.4053 41.2759 42.3350 45.0201 45.9108 46.3756 47.3291 47.5741 47.7797 47.8429 47.9262 47.9656 48.1121 48.1727 48.3494 48.3859 48.4018 48.5300 48.6847 48.8003 48.9458 49.0820 49.2945 49.5879 49.6443 51.8745 52.0923 52.4625 52.7426 53.1156 53.7741 55.3070 56.7839 60.4126 64.9589 65.8170 66.5399 67.3681 68.2829 68.6173 69.3113 69.6393 70.0014 72.5375 72.7514 74.2275 74.5992 75.2768 76.8013 80.4170 82.4661 88.0009 88.9297 89.0952 270.2561 687.4699 688.2563 691.9674 694.3385 695.8823 698.7153 890.3946 891.3366 899.2204 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.706963 -0.397793 -0.400849 -0.392329 -0.818556 0.526387 0.525290 0.464589 0.467874 0.474812 -0.905890 0.474475 -0.900718 0.475483 0.477130 0.478134 -0.881293 0.469815 -0.907054 0.460740 -0.867744 0.470532 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2930 9.3978 9.4008 9.3923 8.8186 0.4736 0.4747 0.5354 0.5321 0.5252 8.9059 0.5255 8.9007 0.5245 0.5229 0.5219 8.8813 0.5302 8.9071 0.5393 8.8677 0.5295 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 0.7070 -0.3978 -0.4008 -0.3923 -0.8186 0.5264 0.5253 0.4646 0.4679 0.4748 -0.9059 0.4745 -0.9007 0.4755 0.4771 0.4781 -0.8813 0.4698 -0.9071 0.4607 -0.8677 0.4705 3.6606 1.0058 1.0019 1.0075 1.8135 0.7430 0.7447 0.8085 0.7860 0.7592 1.6649 0.7604 1.6734 0.7594 0.7986 0.7960 1.6706 0.7640 1.6467 0.7770 1.6911 0.7716 3.6606 1.0058 1.0019 1.0075 1.8135 0.7430 0.7447 0.8085 0.7860 0.7592 1.6649 0.7604 1.6734 0.7594 0.7986 0.7960 1.6706 0.7640 1.6467 0.7770 1.6911 0.7716 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9576 0.9134 0.9548 0.7629 0.5023 0.4923 0.2346 0.2470 0.1482 0.6616 0.7295 0.7606 0.7591 0.6193 0.7582 0.6338 0.1781 0.1616 0.7657 0.7659 0.7500 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007842069 -781.663653356721 -9.03037 7.64055 -1.38982 -7.85360 6.41782 -1.43578 -0.89952 3.28890 2.38938 3.11483 7.91727 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8119,.573,.1387;-.2825,.8478,.9515;.9755,1.5913,-.8033;1.9606,.4382,.9073;.6086,-.7085,-.6158;.505,-1.5568,-.0275;-.1601,-.7161,-1.3196;-2.4921,1.7664,-1.2196;-.6524,2.8596,-1.3425;1.9734,-2.347,3.4243;-1.2614,-.7595,-2.2797;-1.6427,-1.6441,-2.2387;.368,-2.7733,.7964;-.4522,-2.6837,1.295;-1.9444,-.1599,-1.8757;1.0879,-2.7128,1.4725;-1.5369,3.2255,-1.462;-1.6804,3.7544,-.6702;-2.9456,.9075,-1.0715;-2.755,.7004,-.1507;2.3736,-2.4421,2.5534;2.6223,-1.5433,2.3102; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 660.5341618907 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 2.062e-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 0.008 sec Total time needed 0.018 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.8119,.573,.1387;-.2825,.8478,.9515;.9755,1.5913,-.8033;1.9606,.4382,.9073;.6086,-.7085,-.6158;.505,-1.5568,-.0275;-.1601,-.7161,-1.3196;-2.4921,1.7664,-1.2196;-.6524,2.8596,-1.3425;1.9734,-2.347,3.4243;-1.2614,-.7595,-2.2797;-1.6427,-1.6441,-2.2387;.368,-2.7733,.7964;-.4522,-2.6837,1.295;-1.9444,-.1599,-1.8757;1.0879,-2.7128,1.4725;-1.5369,3.2255,-1.462;-1.6804,3.7544,-.6702;-2.9456,.9075,-1.0715;-2.755,.7004,-.1507;2.3736,-2.4421,2.5534;2.6223,-1.5433,2.3102; 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 1581 GEPOL Volume 1055.7317 GEPOL Surface-area 791.4187 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72624648 660.53416189 -1442.26040837 -2400.04524473 957.78483636 -0.07262481 -1558.64757086 776.92132438 2.00618457 46.000006355166 46.000006355166 92.000012710332 -49.231428779541 -4.184056207013 -53.415484986553 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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40.4053 41.2759 42.3348 45.0206 45.9117 46.3761 47.3291 47.5737 47.7791 47.8425 47.9255 47.9649 48.1120 48.1721 48.3489 48.3855 48.4013 48.5299 48.6833 48.7995 48.9465 49.0821 49.2936 49.5876 49.6437 51.8741 52.0923 52.4624 52.7424 53.1155 53.7731 55.3074 56.7841 60.4127 64.9588 65.8162 66.5404 67.3688 68.2818 68.6177 69.3116 69.6387 70.0018 72.5375 72.7508 74.2261 74.5995 75.2758 76.8008 80.4164 82.4660 88.0021 88.9308 89.0958 270.2570 687.4685 688.2539 691.9648 694.3372 695.8794 698.7126 890.3973 891.3395 899.2235 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.706936 -0.397751 -0.400857 -0.392303 -0.818620 0.526394 0.525313 0.464625 0.467898 0.474819 -0.905919 0.474492 -0.900692 0.475479 0.477149 0.478125 -0.881327 0.469819 -0.907141 0.460779 -0.867748 0.470529 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2931 9.3978 9.4009 9.3923 8.8186 0.4736 0.4747 0.5354 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