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:1.0505,.4384,-.1908;.0085,.7163,.6892;1.1203,1.4359,-1.1702;2.2501,.3456,.4893;.7984,-.8698,-.8919;.7652,-1.6902,-.2609;-.0489,-.8788,-1.5009;-2.4493,1.6639,-1.0198;-1.653,3.5732,-.1255;.3701,-1.0836,3.1751;-1.2504,-.8677,-2.336;-1.6559,-1.7454,-2.303;.6986,-2.8518,.6687;-.2136,-3.1594,.674;-1.8918,-.2642,-1.8784;.8511,-2.4921,1.5766;-1.5688,3.1972,-1.0141;-.6587,2.8738,-1.055;-2.8883,.7804,-.9993;-2.7409,.4699,-.0928;1.066,-1.7446,3.1078;1.8722,-1.2268,3.0021; 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 663.8161609222 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 2.098e-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 0.008 sec Total time needed 0.015 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:1.0505,.4384,-.1908;.0085,.7163,.6892;1.1203,1.4359,-1.1702;2.2501,.3456,.4893;.7984,-.8698,-.8919;.7652,-1.6902,-.2609;-.0489,-.8788,-1.5009;-2.4493,1.6639,-1.0198;-1.653,3.5732,-.1255;.3701,-1.0836,3.1751;-1.2504,-.8677,-2.336;-1.6559,-1.7454,-2.303;.6986,-2.8518,.6687;-.2136,-3.1594,.674;-1.8918,-.2642,-1.8784;.8511,-2.4921,1.5766;-1.5688,3.1972,-1.0141;-.6587,2.8738,-1.055;-2.8883,.7804,-.9993;-2.7409,.4699,-.0928;1.066,-1.7446,3.1078;1.8722,-1.2268,3.0021; 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 1057.0060 GEPOL Surface-area 806.2236 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72397728 663.81616092 -1445.54013820 -2406.68100735 961.14086915 -0.07582618 -1558.59700363 776.87302636 2.00624420 45.999972706867 45.999972706867 91.999945413733 -49.225478520486 -4.182563007974 -53.408041528460 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 -681.6494 -681.6293 -681.5689 -531.1428 -530.6523 -530.5859 -530.5705 -530.5298 -530.2550 -192.2219 -35.6703 -34.3799 -34.3007 -31.4416 -30.7533 -30.5578 -30.4064 -30.2129 -29.8832 -17.6111 -17.3668 -16.3339 -16.2617 -16.1881 -16.1135 -15.9556 -15.8477 -15.2776 -15.0117 -13.5460 -13.0788 -13.0178 -12.8409 -12.6672 -12.4658 -12.4029 -12.2580 -11.9820 -11.9082 -11.5093 -11.3303 -10.5032 -10.4080 -10.3513 -10.2676 -10.1033 3.0088 3.4760 4.1744 4.8861 5.2463 5.9012 6.0259 6.8746 7.2258 7.8017 8.0985 8.4525 8.6805 9.2395 10.2202 10.3309 11.3814 12.9896 13.9859 15.0502 21.8657 22.5636 22.9920 23.0608 23.7389 24.0838 24.7128 25.0386 25.2253 25.7902 26.0351 26.6323 27.0233 27.1872 27.4604 27.7534 28.1356 28.6489 29.4373 29.9639 30.1189 30.8710 31.1410 31.3016 31.5691 31.7534 31.8338 32.2413 32.3341 32.6914 33.0438 33.6598 33.8786 33.9726 34.4864 34.8915 35.0921 35.6150 35.9606 36.4493 36.5849 37.1354 37.5006 37.7796 40.0776 40.9461 42.0400 45.0886 45.9473 46.3307 47.0879 47.5904 47.7022 47.8288 47.8971 47.9279 48.0814 48.2756 48.3105 48.3720 48.4546 48.5678 48.6583 48.7829 48.8613 48.9906 49.3111 49.4742 49.6394 51.7760 52.1356 52.4827 52.7514 53.4598 53.8344 56.1296 57.2945 60.3327 64.9680 65.2379 66.9574 67.4596 68.0554 68.7364 69.1907 69.4747 69.8692 72.4538 72.5736 73.9116 74.7024 75.1744 76.5615 80.0412 82.6231 88.0667 88.8677 89.0941 270.1471 687.1281 687.9500 691.7529 694.2074 695.6878 698.5628 890.5570 891.5707 899.4913 -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 0.699867 -0.402386 -0.405889 -0.387648 -0.819297 0.526689 0.526530 0.464201 0.470464 0.474574 -0.905768 0.475351 -0.902056 0.474711 0.477772 0.478740 -0.877578 0.468910 -0.907479 0.460436 -0.865347 0.475201 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 4.3001 9.4024 9.4059 9.3876 8.8193 0.4733 0.4735 0.5358 0.5295 0.5254 8.9058 0.5246 8.9021 0.5253 0.5222 0.5213 8.8776 0.5311 8.9075 0.5396 8.8653 0.5248 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 0.6999 -0.4024 -0.4059 -0.3876 -0.8193 0.5267 0.5265 0.4642 0.4705 0.4746 -0.9058 0.4754 -0.9021 0.4747 0.4778 0.4787 -0.8776 0.4689 -0.9075 0.4604 -0.8653 0.4752 3.6750 0.9987 0.9926 1.0144 1.8165 0.7432 0.7423 0.8087 0.7638 0.7608 1.6644 0.7597 1.6701 0.7598 0.7984 0.7951 1.6742 0.7807 1.6446 0.7750 1.6954 0.7604 3.6750 0.9987 0.9926 1.0144 1.8165 0.7432 0.7423 0.8087 0.7638 0.7608 1.6644 0.7597 1.6701 0.7598 0.7984 0.7951 1.6742 0.7807 1.6446 0.7750 1.6954 0.7604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9479 0.9195 0.9773 0.7573 0.5077 0.4952 0.2300 0.2421 0.1459 0.6634 0.7647 0.7581 0.7585 0.6235 0.7591 0.6383 0.1734 0.1555 0.7375 0.7691 0.7568 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 -0.007829243 -781.663144728072 -11.75099 9.78464 -1.96635 -6.86189 5.46352 -1.39837 1.41096 0.68639 2.09735 3.19700 8.12614 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:1.0483,.4414,-.183;.0129,.7169,.7055;1.1182,1.4342,-1.1636;2.2515,.3407,.4929;.7957,-.8647,-.8864;.7601,-1.6863,-.2582;-.0518,-.8755,-1.4934;-2.4464,1.6616,-1.0129;-1.6481,3.5488,-.1299;.3725,-1.0808,3.1595;-1.2502,-.8661,-2.3313;-1.654,-1.7409,-2.2905;.7019,-2.8511,.6663;-.2091,-3.1658,.6607;-1.8906,-.2594,-1.8762;.8373,-2.4856,1.5743;-1.5661,3.1925,-1.0215;-.6571,2.8753,-1.068;-2.8852,.782,-1.0015;-2.7543,.4706,-.0988;1.0702,-1.7427,3.1034;1.8754,-1.225,2.997; 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 664.3805523557 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 2.089e-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:1.0483,.4414,-.183;.0129,.7169,.7055;1.1182,1.4342,-1.1636;2.2515,.3407,.4929;.7957,-.8647,-.8864;.7601,-1.6863,-.2582;-.0518,-.8755,-1.4934;-2.4464,1.6616,-1.0129;-1.6481,3.5488,-.1299;.3725,-1.0808,3.1595;-1.2502,-.8661,-2.3313;-1.654,-1.7409,-2.2905;.7019,-2.8511,.6663;-.2091,-3.1658,.6607;-1.8906,-.2594,-1.8762;.8373,-2.4856,1.5743;-1.5661,3.1925,-1.0215;-.6571,2.8753,-1.068;-2.8852,.782,-1.0015;-2.7543,.4706,-.0988;1.0702,-1.7427,3.1034;1.8754,-1.225,2.997; 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 1055.9604 GEPOL Surface-area 806.1278 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72424289 664.38055236 -1446.10479524 -2407.74500226 961.64020701 -0.07617117 -1558.63461618 776.91037329 2.00619617 45.999970366145 45.999970366145 91.999940732289 -49.230789342443 -4.183128482122 -53.413917824565 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 -681.6643 -681.6139 -681.5758 -531.1289 -530.6587 -530.5932 -530.5528 -530.4992 -530.2087 -192.2180 -35.6717 -34.3770 -34.3166 -31.4472 -30.7588 -30.5926 -30.4314 -30.2177 -29.9223 -17.6218 -17.3589 -16.3210 -16.2735 -16.1956 -16.1383 -15.9615 -15.9022 -15.2797 -15.0148 -13.5411 -13.0811 -13.0200 -12.8465 -12.6709 -12.4689 -12.4207 -12.2630 -11.9948 -11.9114 -11.5151 -11.3334 -10.4984 -10.4035 -10.3596 -10.2759 -10.1047 3.0210 3.4927 4.1923 4.9120 5.2760 5.9324 6.0364 6.9057 7.2243 7.8224 8.1465 8.4763 8.6967 9.2827 10.2342 10.3419 11.3902 13.0398 13.9803 15.0445 21.8819 22.5596 22.9906 23.0531 23.7513 24.0942 24.7150 25.0467 25.2373 25.8058 26.0579 26.6387 27.0645 27.2440 27.4748 27.7679 28.1600 28.6767 29.4364 29.9830 30.1349 30.8942 31.1156 31.3427 31.5988 31.7647 31.8461 32.2612 32.3530 32.7107 33.0975 33.6711 33.8989 33.9785 34.4686 34.9006 35.0978 35.6283 35.9736 36.4448 36.5829 37.1652 37.4787 37.8067 40.1211 40.9679 42.0822 45.1238 45.8929 46.2922 47.0762 47.6084 47.7149 47.8188 47.9021 47.9191 48.0666 48.2753 48.3099 48.3579 48.4975 48.5650 48.6442 48.7715 48.8666 48.9564 49.3167 49.4546 49.6289 51.7945 52.1494 52.5064 52.7597 53.4887 53.8632 56.1574 57.2979 60.3238 64.9618 65.3747 67.0542 67.4747 68.2453 68.8103 69.2394 69.6162 69.8781 72.5062 72.6233 74.1035 74.7131 75.3157 76.6399 80.1026 82.6389 88.1178 88.8749 89.0779 270.1789 687.1609 688.0030 691.8429 694.2987 695.7673 698.6152 890.5691 891.5788 899.5110 -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 0.699035 -0.402189 -0.403647 -0.389418 -0.818877 0.526219 0.526235 0.464390 0.470134 0.474645 -0.906075 0.474994 -0.902226 0.474730 0.478081 0.478628 -0.876942 0.468797 -0.907134 0.460589 -0.865148 0.475178 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 4.3010 9.4022 9.4036 9.3894 8.8189 0.4738 0.4738 0.5356 0.5299 0.5254 8.9061 0.5250 8.9022 0.5253 0.5219 0.5214 8.8769 0.5312 8.9071 0.5394 8.8651 0.5248 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 0.6990 -0.4022 -0.4036 -0.3894 -0.8189 0.5262 0.5262 0.4644 0.4701 0.4746 -0.9061 0.4750 -0.9022 0.4747 0.4781 0.4786 -0.8769 0.4688 -0.9071 0.4606 -0.8651 0.4752 3.6761 0.9992 0.9956 1.0116 1.8163 0.7437 0.7427 0.8088 0.7639 0.7608 1.6640 0.7599 1.6697 0.7598 0.7981 0.7952 1.6752 0.7807 1.6451 0.7746 1.6958 0.7605 3.6761 0.9992 0.9956 1.0116 1.8163 0.7437 0.7427 0.8088 0.7639 0.7608 1.6640 0.7599 1.6697 0.7598 0.7981 0.7952 1.6752 0.7807 1.6451 0.7746 1.6958 0.7605 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9485 0.9225 0.9745 0.7574 0.5078 0.4954 0.2305 0.2423 0.1462 0.6633 0.7650 0.7578 0.7588 0.6226 0.7592 0.6378 0.1740 0.1562 0.7381 0.7693 0.7568 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 -0.007846362 -781.663402649037 -11.77397 9.76792 -2.00605 -6.86191 5.46948 -1.39243 1.33400 0.74192 2.07592 3.20508 8.14666 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:1.0465,.4462,-.1704;.0171,.7165,.7263;1.1161,1.44,-1.1459;2.2522,.3382,.5037;.7929,-.856,-.8798;.7553,-1.6812,-.2568;-.0536,-.8668,-1.487;-2.4408,1.6565,-1.02;-1.6368,3.5164,-.13;.3748,-1.0737,3.1375;-1.2532,-.8647,-2.3231;-1.653,-1.7395,-2.2736;.702,-2.8524,.6591;-.2091,-3.1684,.655;-1.8939,-.2567,-1.8688;.8385,-2.4847,1.5661;-1.5621,3.1869,-1.0311;-.6539,2.873,-1.0917;-2.8867,.7827,-1.0044;-2.7683,.4755,-.1012;1.0697,-1.7403,3.0931;1.8777,-1.227,2.9872; 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 664.9365050136 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 2.081e-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 0.021 sec Total time needed 0.031 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:1.0465,.4462,-.1704;.0171,.7165,.7263;1.1161,1.44,-1.1459;2.2522,.3382,.5037;.7929,-.856,-.8798;.7553,-1.6812,-.2568;-.0536,-.8668,-1.487;-2.4408,1.6565,-1.02;-1.6368,3.5164,-.13;.3748,-1.0737,3.1375;-1.2532,-.8647,-2.3231;-1.653,-1.7395,-2.2736;.702,-2.8524,.6591;-.2091,-3.1684,.655;-1.8939,-.2567,-1.8688;.8385,-2.4847,1.5661;-1.5621,3.1869,-1.0311;-.6539,2.873,-1.0917;-2.8867,.7827,-1.0044;-2.7683,.4755,-.1012;1.0697,-1.7403,3.0931;1.8777,-1.227,2.9872; 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 1054.9031 GEPOL Surface-area 805.5598 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72449485 664.93650501 -1446.66099987 -2408.79642379 962.13542392 -0.07608349 -1558.65617763 776.93168278 2.00616890 45.999973278163 45.999973278163 91.999946556326 -49.233399261413 -4.183474997280 -53.416874258693 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 -681.6863 -681.5953 -681.5780 -531.1230 -530.6624 -530.5901 -530.5422 -530.5048 -530.2105 -192.2158 -35.6766 -34.3868 -34.3163 -31.4507 -30.7614 -30.6137 -30.4398 -30.2190 -29.9428 -17.6321 -17.3523 -16.3192 -16.2752 -16.1942 -16.1442 -15.9760 -15.9432 -15.2818 -15.0193 -13.5375 -13.0862 -13.0238 -12.8523 -12.6767 -12.4684 -12.4316 -12.2661 -12.0064 -11.9121 -11.5174 -11.3340 -10.4971 -10.3971 -10.3596 -10.2833 -10.1133 3.0223 3.4998 4.1999 4.9241 5.2931 5.9457 6.0446 6.9223 7.2193 7.8428 8.1789 8.4819 8.7085 9.3090 10.2341 10.3619 11.3929 13.0757 13.9736 15.0437 21.8849 22.5444 22.9814 23.0491 23.7489 24.0880 24.7057 25.0471 25.2408 25.8139 26.0570 26.6385 27.0772 27.2779 27.4733 27.7929 28.1782 28.7017 29.4377 29.9874 30.1519 30.8944 31.1011 31.3498 31.6364 31.7441 31.8634 32.2848 32.3677 32.7176 33.1532 33.6809 33.9178 33.9843 34.4395 34.8801 35.1076 35.6506 36.0134 36.4678 36.5762 37.1800 37.4599 37.8606 40.1827 40.9898 42.1199 45.1331 45.8834 46.2923 47.0742 47.6126 47.7255 47.8020 47.9101 47.9224 48.0578 48.2751 48.3135 48.3534 48.5201 48.5593 48.6261 48.7675 48.8668 48.9652 49.3235 49.4303 49.6270 51.8127 52.1633 52.5104 52.7681 53.4757 53.8714 56.1945 57.3100 60.3264 64.9580 65.4271 67.1273 67.4516 68.3265 68.7994 69.2676 69.6871 69.8814 72.4933 72.6676 74.2268 74.7351 75.4193 76.6821 80.1519 82.6493 88.1216 88.9080 89.0863 270.2052 687.1803 688.0308 691.8907 694.3425 695.8274 698.6389 890.5933 891.5830 899.5186 -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 0.698162 -0.401862 -0.400933 -0.391392 -0.818717 0.525836 0.526134 0.464851 0.470108 0.474591 -0.906876 0.474675 -0.902213 0.474697 0.478399 0.478599 -0.876980 0.468856 -0.907206 0.461141 -0.865008 0.475138 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 4.3018 9.4019 9.4009 9.3914 8.8187 0.4742 0.4739 0.5351 0.5299 0.5254 8.9069 0.5253 8.9022 0.5253 0.5216 0.5214 8.8770 0.5311 8.9072 0.5389 8.8650 0.5249 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 0.6982 -0.4019 -0.4009 -0.3914 -0.8187 0.5258 0.5261 0.4649 0.4701 0.4746 -0.9069 0.4747 -0.9022 0.4747 0.4784 0.4786 -0.8770 0.4689 -0.9072 0.4611 -0.8650 0.4751 3.6773 0.9997 0.9995 1.0085 1.8160 0.7441 0.7430 0.8086 0.7639 0.7611 1.6630 0.7601 1.6697 0.7598 0.7977 0.7952 1.6756 0.7808 1.6453 0.7740 1.6963 0.7607 3.6773 0.9997 0.9995 1.0085 1.8160 0.7441 0.7430 0.8086 0.7639 0.7611 1.6630 0.7601 1.6697 0.7598 0.7977 0.7952 1.6756 0.7808 1.6453 0.7740 1.6963 0.7607 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9492 0.9255 0.9714 0.7574 0.5078 0.4954 0.2311 0.2425 0.1466 0.6627 0.7650 0.7575 0.7590 0.6211 0.7592 0.6374 0.1752 0.1566 0.7379 0.7690 0.7566 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 -0.007867978 -781.663566686865 -11.77133 9.76403 -2.00730 -6.88966 5.49086 -1.39881 1.19992 0.84203 2.04194 3.18676 8.10011 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:1.043,.4533,-.1529;.0163,.7172,.7484;1.1132,1.4507,-1.1212;2.2497,.3396,.5221;.7899,-.8442,-.8703;.7524,-1.6744,-.2543;-.0555,-.8553,-1.4784;-2.4376,1.6539,-1.0267;-1.615,3.4735,-.1277;.3806,-1.0646,3.1108;-1.2568,-.8638,-2.3123;-1.6519,-1.7401,-2.2498;.7021,-2.8546,.6498;-.208,-3.1736,.6437;-1.8983,-.2537,-1.8599;.8365,-2.4883,1.558;-1.554,3.1795,-1.0434;-.6468,2.8666,-1.1278;-2.8894,.7835,-1.011;-2.7928,.4809,-.1032;1.0711,-1.7367,3.079;1.8827,-1.2292,2.9714; 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 665.5929321718 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 2.075e-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 0.009 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:1.043,.4533,-.1529;.0163,.7172,.7484;1.1132,1.4507,-1.1212;2.2497,.3396,.5221;.7899,-.8442,-.8703;.7524,-1.6744,-.2543;-.0555,-.8553,-1.4784;-2.4376,1.6539,-1.0267;-1.615,3.4735,-.1277;.3806,-1.0646,3.1108;-1.2568,-.8638,-2.3123;-1.6519,-1.7401,-2.2498;.7021,-2.8546,.6498;-.208,-3.1736,.6437;-1.8983,-.2537,-1.8599;.8365,-2.4883,1.558;-1.554,3.1795,-1.0434;-.6468,2.8666,-1.1278;-2.8894,.7835,-1.011;-2.7928,.4809,-.1032;1.0711,-1.7367,3.079;1.8827,-1.2292,2.9714; 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 1580 GEPOL Volume 1053.7225 GEPOL Surface-area 804.4898 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72480858 665.59293217 -1447.31774075 -2410.06230830 962.74456755 -0.07588927 -1558.66076529 776.93595672 2.00616377 45.999984598888 45.999984598888 91.999969197776 -49.233605958002 -4.183673906798 -53.417279864800 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 -681.7094 -681.5811 -681.5778 -531.1199 -530.6653 -530.5877 -530.5321 -530.5242 -530.2288 -192.2159 -35.6834 -34.4045 -34.3077 -31.4511 -30.7624 -30.6182 -30.4344 -30.2177 -29.9410 -17.6431 -17.3429 -16.3163 -16.2702 -16.1935 -16.1278 -15.9953 -15.9604 -15.2849 -15.0238 -13.5339 -13.0915 -13.0312 -12.8565 -12.6799 -12.4640 -12.4421 -12.2676 -12.0162 -11.9099 -11.5196 -11.3324 -10.4982 -10.3887 -10.3581 -10.2882 -10.1174 3.0181 3.5025 4.1973 4.9235 5.3037 5.9480 6.0510 6.9325 7.2101 7.8600 8.2010 8.4840 8.7076 9.3281 10.2341 10.3805 11.3934 13.0989 13.9675 15.0380 21.8834 22.5236 22.9700 23.0457 23.7458 24.0835 24.6886 25.0320 25.2407 25.8109 26.0316 26.6352 27.0747 27.2970 27.4652 27.8237 28.1825 28.7204 29.4432 29.9850 30.1686 30.8718 31.0935 31.3439 31.6488 31.7355 31.8816 32.3263 32.3791 32.7215 33.2096 33.6960 33.9319 33.9906 34.3994 34.8460 35.0986 35.6884 36.0738 36.4981 36.5788 37.1926 37.4372 37.9246 40.2697 41.0136 42.1519 45.1372 45.8863 46.2999 47.0698 47.6113 47.7416 47.7876 47.9207 47.9310 48.0589 48.2757 48.3211 48.3573 48.5279 48.5639 48.6134 48.7736 48.8650 48.9824 49.3303 49.3973 49.6275 51.8313 52.1741 52.5099 52.7673 53.4541 53.8664 56.2173 57.3211 60.3306 64.9535 65.4203 67.1747 67.4291 68.3506 68.8088 69.2844 69.7154 69.8843 72.4738 72.6058 74.2834 74.7446 75.5264 76.7216 80.1917 82.6564 88.1065 88.9393 89.1075 270.2276 687.1949 688.0466 691.9241 694.3610 695.8862 698.6547 890.6154 891.5848 899.5223 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 0.697437 -0.401449 -0.398479 -0.393126 -0.818695 0.525480 0.526015 0.465358 0.470195 0.474532 -0.907849 0.474263 -0.902165 0.474650 0.478833 0.478535 -0.877103 0.468927 -0.907431 0.461871 -0.864850 0.475050 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 4.3026 9.4014 9.3985 9.3931 8.8187 0.4745 0.4740 0.5346 0.5298 0.5255 8.9078 0.5257 8.9022 0.5254 0.5212 0.5215 8.8771 0.5311 8.9074 0.5381 8.8648 0.5249 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 0.6974 -0.4014 -0.3985 -0.3931 -0.8187 0.5255 0.5260 0.4654 0.4702 0.4745 -0.9078 0.4743 -0.9022 0.4746 0.4788 0.4785 -0.8771 0.4689 -0.9074 0.4619 -0.8648 0.4751 3.6783 1.0003 1.0032 1.0060 1.8156 0.7445 0.7433 0.8082 0.7639 0.7614 1.6618 0.7605 1.6698 0.7599 0.7972 0.7952 1.6761 0.7811 1.6453 0.7732 1.6967 0.7609 3.6783 1.0003 1.0032 1.0060 1.8156 0.7445 0.7433 0.8082 0.7639 0.7614 1.6618 0.7605 1.6698 0.7599 0.7972 0.7952 1.6761 0.7811 1.6453 0.7732 1.6967 0.7609 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9500 0.9277 0.9684 0.7575 0.5077 0.4951 0.2316 0.2430 0.1474 0.6613 0.7647 0.7571 0.7593 0.6189 0.7593 0.6371 0.1767 0.1569 0.7373 0.7686 0.7565 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 -0.007894199 -781.663697564311 -11.74761 9.74247 -2.00514 -6.95117 5.52944 -1.42173 1.02424 0.97908 2.00331 3.17099 8.06002 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:1.0395,.4582,-.1434;.0091,.7204,.7539;1.1131,1.4582,-1.1087;2.2439,.344,.536;.7887,-.8375,-.8648;.7528,-1.6707,-.2527;-.0564,-.849,-1.4736;-2.4381,1.6525,-1.0334;-1.5976,3.4603,-.1304;.3849,-1.0632,3.1016;-1.259,-.8631,-2.3056;-1.6503,-1.7413,-2.238;.7021,-2.8565,.644;-.208,-3.1746,.639;-1.9024,-.2537,-1.8534;.8396,-2.4929,1.5529;-1.5477,3.1709,-1.0473;-.6414,2.8571,-1.1433;-2.8952,.7838,-1.0151;-2.8059,.4848,-.1046;1.0735,-1.7366,3.0711;1.8859,-1.2308,2.9602; 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 665.9705051559 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 0.009 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:1.0395,.4582,-.1434;.0091,.7204,.7539;1.1131,1.4582,-1.1087;2.2439,.344,.536;.7887,-.8375,-.8648;.7528,-1.6707,-.2527;-.0564,-.849,-1.4736;-2.4381,1.6525,-1.0334;-1.5976,3.4603,-.1304;.3849,-1.0632,3.1016;-1.259,-.8631,-2.3056;-1.6503,-1.7413,-2.238;.7021,-2.8565,.644;-.208,-3.1746,.639;-1.9024,-.2537,-1.8534;.8396,-2.4929,1.5529;-1.5477,3.1709,-1.0473;-.6414,2.8571,-1.1433;-2.8952,.7838,-1.0151;-2.8059,.4848,-.1046;1.0735,-1.7366,3.0711;1.8859,-1.2308,2.9602; 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 1053.0753 GEPOL Surface-area 803.4009 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72499685 665.97050516 -1447.69550201 -2410.79791041 963.10240840 -0.07557104 -1558.65894927 776.93395242 2.00616660 45.999991488330 45.999991488330 91.999982976659 -49.233327248210 -4.183761795436 -53.417089043646 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 -681.7213 -681.5804 -681.5782 -531.1227 -530.6664 -530.5841 -530.5230 -530.5222 -530.2360 -192.2174 -35.6870 -34.4084 -34.3088 -31.4502 -30.7636 -30.6191 -30.4321 -30.2175 -29.9313 -17.6476 -17.3389 -16.3177 -16.2657 -16.1938 -16.1286 -15.9962 -15.9613 -15.2875 -15.0258 -13.5334 -13.0945 -13.0359 -12.8632 -12.6822 -12.4627 -12.4442 -12.2668 -12.0186 -11.9078 -11.5220 -11.3320 -10.5007 -10.3830 -10.3557 -10.2879 -10.1155 3.0180 3.5077 4.1983 4.9237 5.3086 5.9487 6.0653 6.9368 7.2073 7.8665 8.2091 8.4858 8.7043 9.3313 10.2348 10.3876 11.3932 13.0980 13.9702 15.0354 21.8798 22.5076 22.9628 23.0535 23.7448 24.0797 24.6800 25.0269 25.2431 25.8128 26.0229 26.6328 27.0807 27.2904 27.4639 27.8375 28.1832 28.7309 29.4483 29.9855 30.1743 30.8579 31.0990 31.3354 31.6645 31.7445 31.8907 32.3482 32.3826 32.7212 33.2246 33.7030 33.9305 33.9999 34.3870 34.8355 35.0918 35.7102 36.1039 36.5166 36.5895 37.2001 37.4327 37.9457 40.3124 41.0221 42.1611 45.1334 45.8989 46.3072 47.0694 47.6116 47.7467 47.7791 47.9189 47.9384 48.0630 48.2732 48.3217 48.3588 48.5149 48.5692 48.6130 48.7789 48.8630 48.9898 49.3325 49.4005 49.6376 51.8346 52.1772 52.5083 52.7608 53.4392 53.8547 56.2248 57.3198 60.3360 64.9580 65.4502 67.1645 67.4264 68.3495 68.7998 69.2888 69.7114 69.8831 72.4890 72.6211 74.2873 74.7473 75.5545 76.7278 80.2024 82.6576 88.1013 88.9406 89.1158 270.2309 687.2084 688.0639 691.9376 694.3575 695.9117 698.6550 890.6150 891.5865 899.5197 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 0.697558 -0.401239 -0.398411 -0.393188 -0.818806 0.525401 0.526020 0.465676 0.470106 0.474518 -0.908098 0.474059 -0.902088 0.474636 0.478823 0.478524 -0.877188 0.469036 -0.907537 0.462021 -0.864860 0.475035 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 4.3024 9.4012 9.3984 9.3932 8.8188 0.4746 0.4740 0.5343 0.5299 0.5255 8.9081 0.5259 8.9021 0.5254 0.5212 0.5215 8.8772 0.5310 8.9075 0.5380 8.8649 0.5250 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 0.6976 -0.4012 -0.3984 -0.3932 -0.8188 0.5254 0.5260 0.4657 0.4701 0.4745 -0.9081 0.4741 -0.9021 0.4746 0.4788 0.4785 -0.8772 0.4690 -0.9075 0.4620 -0.8649 0.4750 3.6781 1.0006 1.0035 1.0059 1.8154 0.7447 0.7434 0.8078 0.7639 0.7615 1.6614 0.7607 1.6700 0.7599 0.7971 0.7951 1.6763 0.7814 1.6454 0.7731 1.6968 0.7611 3.6781 1.0006 1.0035 1.0059 1.8154 0.7447 0.7434 0.8078 0.7639 0.7615 1.6614 0.7607 1.6700 0.7599 0.7971 0.7951 1.6763 0.7814 1.6454 0.7731 1.6968 0.7611 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9503 0.9268 0.9680 0.7577 0.5075 0.4948 0.2319 0.2433 0.1478 0.6605 0.7647 0.7570 0.7595 0.6179 0.7593 0.6371 0.1777 0.1569 0.7364 0.7686 0.7563 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 -0.007908454 -781.663749889395 -11.70480 9.71987 -1.98493 -6.99765 5.56499 -1.43266 0.93401 1.04969 1.98370 3.15080 8.00870 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:1.0314,.468,-.1263;-.0072,.7299,.7613;1.113,1.472,-1.0887;2.2305,.3541,.5617;.786,-.8252,-.8536;.7548,-1.6638,-.2483;-.0599,-.8385,-1.4623;-2.4421,1.6538,-1.0418;-1.5669,3.4313,-.1354;.3938,-1.0629,3.0849;-1.2625,-.8621,-2.2921;-1.6504,-1.7419,-2.216;.705,-2.8597,.6349;-.2044,-3.1789,.6273;-1.9093,-.2508,-1.8447;.8422,-2.5008,1.5458;-1.5315,3.1563,-1.058;-.63,2.8328,-1.1685;-2.907,.7874,-1.0242;-2.8284,.4912,-.111;1.0806,-1.7377,3.0593;1.8935,-1.2344,2.9398; 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 666.6079557589 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.037 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:1.0314,.468,-.1263;-.0072,.7299,.7613;1.113,1.472,-1.0887;2.2305,.3541,.5617;.786,-.8252,-.8536;.7548,-1.6638,-.2483;-.0599,-.8385,-1.4623;-2.4421,1.6538,-1.0418;-1.5669,3.4313,-.1354;.3938,-1.0629,3.0849;-1.2625,-.8621,-2.2921;-1.6504,-1.7419,-2.216;.705,-2.8597,.6349;-.2044,-3.1789,.6273;-1.9093,-.2508,-1.8447;.8422,-2.5008,1.5458;-1.5315,3.1563,-1.058;-.63,2.8328,-1.1685;-2.907,.7874,-1.0242;-2.8284,.4912,-.111;1.0806,-1.7377,3.0593;1.8935,-1.2344,2.9398; 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 1576 GEPOL Volume 1052.1245 GEPOL Surface-area 801.5693 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72534806 666.60795576 -1448.33330382 -2412.02394624 963.69064242 -0.07523967 -1558.65186934 776.92652128 2.00617668 46.000003418445 46.000003418445 92.000006836889 -49.232232291052 -4.183868443863 -53.416100734915 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 -681.7250 -681.5899 -681.5832 -531.1242 -530.6660 -530.5848 -530.5246 -530.5242 -530.2518 -192.2267 -35.6919 -34.4093 -34.3179 -31.4491 -30.7651 -30.6185 -30.4276 -30.2170 -29.9220 -17.6560 -17.3315 -16.3206 -16.2613 -16.1932 -16.1199 -15.9987 -15.9619 -15.2911 -15.0289 -13.5334 -13.0977 -13.0474 -12.8728 -12.6817 -12.4598 -12.4491 -12.2757 -12.0231 -11.9081 -11.5285 -11.3331 -10.5027 -10.3800 -10.3541 -10.2872 -10.1154 3.0149 3.5147 4.1974 4.9248 5.3179 5.9450 6.0847 6.9469 7.2017 7.8794 8.2154 8.4930 8.6990 9.3245 10.2364 10.3991 11.3909 13.0898 13.9816 15.0256 21.8701 22.4779 22.9501 23.0756 23.7377 24.0836 24.6652 25.0139 25.2463 25.8145 26.0029 26.6259 27.0736 27.2846 27.4629 27.8581 28.1841 28.7427 29.4524 29.9867 30.1879 30.8257 31.1063 31.3420 31.6787 31.7529 31.9040 32.3739 32.4020 32.7227 33.2432 33.7150 33.9167 34.0305 34.3703 34.8263 35.0772 35.7469 36.1570 36.5293 36.6277 37.2125 37.4324 37.9755 40.3995 41.0467 42.1862 45.1200 45.9062 46.3141 47.0656 47.6078 47.7607 47.7677 47.9202 47.9464 48.0655 48.2715 48.3189 48.3648 48.4964 48.5726 48.6154 48.7865 48.8628 48.9922 49.3310 49.4140 49.6624 51.8421 52.1758 52.5071 52.7431 53.4197 53.8317 56.2266 57.3017 60.3432 64.9551 65.5035 67.1195 67.4274 68.3492 68.8003 69.2924 69.7034 69.8755 72.4909 72.6070 74.2734 74.7356 75.5811 76.7384 80.2206 82.6598 88.0937 88.9262 89.1229 270.2228 687.2351 688.1067 691.9593 694.3530 695.9372 698.6607 890.6034 891.5901 899.5116 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 0.698196 -0.400917 -0.399155 -0.392617 -0.818895 0.525225 0.526176 0.465918 0.469978 0.474602 -0.908704 0.473913 -0.902009 0.474695 0.478941 0.478445 -0.877684 0.469217 -0.907697 0.462274 -0.864812 0.474910 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 4.3018 9.4009 9.3992 9.3926 8.8189 0.4748 0.4738 0.5341 0.5300 0.5254 8.9087 0.5261 8.9020 0.5253 0.5211 0.5216 8.8777 0.5308 8.9077 0.5377 8.8648 0.5251 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 0.6982 -0.4009 -0.3992 -0.3926 -0.8189 0.5252 0.5262 0.4659 0.4700 0.4746 -0.9087 0.4739 -0.9020 0.4747 0.4789 0.4784 -0.8777 0.4692 -0.9077 0.4623 -0.8648 0.4749 3.6771 1.0011 1.0031 1.0069 1.8151 0.7450 0.7431 0.8075 0.7641 0.7615 1.6605 0.7608 1.6702 0.7599 0.7970 0.7951 1.6764 0.7822 1.6457 0.7728 1.6971 0.7615 3.6771 1.0011 1.0031 1.0069 1.8151 0.7450 0.7431 0.8075 0.7641 0.7615 1.6605 0.7608 1.6702 0.7599 0.7970 0.7951 1.6764 0.7822 1.6457 0.7728 1.6971 0.7615 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9507 0.9234 0.9681 0.7584 0.5072 0.4940 0.2324 0.2439 0.1488 0.6592 0.7646 0.7568 0.7596 0.6161 0.7592 0.6371 0.1794 0.1570 0.7343 0.7684 0.7560 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 -0.007936074 -781.663818084290 -11.62114 9.66195 -1.95919 -7.10418 5.63041 -1.47378 0.78169 1.17236 1.95405 3.13509 7.96876 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:.9883,.5207,-.0379;-.0958,.7811,.7961;1.1198,1.5454,-.9845;2.1558,.4025,.7013;.7717,-.7583,-.7978;.7617,-1.6253,-.2291;-.0774,-.7793,-1.407;-2.4568,1.6557,-1.0908;-1.3934,3.2826,-.1552;.4396,-1.0631,2.9968;-1.2824,-.859,-2.2209;-1.6463,-1.7476,-2.0973;.7227,-2.8721,.5866;-.1838,-3.1974,.5692;-1.948,-.2413,-1.7983;.8613,-2.5398,1.5082;-1.4547,3.0796,-1.1067;-.5802,2.7025,-1.3138;-2.9683,.8076,-1.0723;-2.9529,.5335,-.1428;1.1169,-1.748,3.0027;1.9335,-1.2598,2.8373; 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 669.4140488299 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 2.032e-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:.9883,.5207,-.0379;-.0958,.7811,.7961;1.1198,1.5454,-.9845;2.1558,.4025,.7013;.7717,-.7583,-.7978;.7617,-1.6253,-.2291;-.0774,-.7793,-1.407;-2.4568,1.6557,-1.0908;-1.3934,3.2826,-.1552;.4396,-1.0631,2.9968;-1.2824,-.859,-2.2209;-1.6463,-1.7476,-2.0973;.7227,-2.8721,.5866;-.1838,-3.1974,.5692;-1.948,-.2413,-1.7983;.8613,-2.5398,1.5082;-1.4547,3.0796,-1.1067;-.5802,2.7025,-1.3138;-2.9683,.8076,-1.0723;-2.9529,.5335,-.1428;1.1169,-1.748,3.0027;1.9335,-1.2598,2.8373; 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 1578 GEPOL Volume 1051.2653 GEPOL Surface-area 795.1496 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72626679 669.41404883 -1451.14031562 -2417.41024038 966.26992476 -0.07361344 -1558.55989394 776.83362716 2.00629818 46.000023360201 46.000023360201 92.000046720402 -49.219435073863 -4.183791022034 -53.403226095896 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 -681.7495 -681.6502 -681.6107 -531.1392 -530.6806 -530.5910 -530.5763 -530.5159 -530.2890 -192.2856 -35.7004 -34.4142 -34.3499 -31.4353 -30.7624 -30.5598 -30.3589 -30.1923 -29.8453 -17.6946 -17.2795 -16.3280 -16.2303 -16.1679 -16.0130 -15.9976 -15.9207 -15.2879 -15.0335 -13.5274 -13.1139 -13.1133 -12.8992 -12.6736 -12.4855 -12.4126 -12.3093 -12.0438 -11.8933 -11.5608 -11.3393 -10.5126 -10.3587 -10.3450 -10.2621 -10.0976 2.9823 3.5330 4.1619 4.9036 5.3634 5.8824 6.1010 6.9431 7.1892 7.9457 8.2213 8.5415 8.6357 9.2729 10.1986 10.4735 11.3671 13.0185 14.0147 14.9300 21.8174 22.2473 22.8972 23.1983 23.6382 24.1406 24.5751 24.9458 25.2603 25.7918 25.8433 26.5833 26.9574 27.2282 27.4651 27.9124 28.1789 28.7845 29.5325 29.9401 30.2277 30.7298 31.0587 31.3671 31.7353 31.8292 31.9634 32.3884 32.5624 32.9389 33.3220 33.7322 33.8859 34.1611 34.2791 34.8832 34.9824 35.8782 36.4553 36.5717 36.9342 37.2660 37.4280 38.1710 40.6186 41.0605 42.2011 45.0326 45.7989 46.2965 47.0187 47.6077 47.6890 47.7932 47.9171 47.9928 48.1021 48.2676 48.3035 48.4241 48.4514 48.5805 48.6574 48.8022 48.8764 48.9506 49.2960 49.4424 49.7377 51.8708 52.1327 52.5084 52.6635 53.2815 53.7365 56.2668 57.1684 60.3303 64.8776 65.3091 66.8571 67.3638 68.2793 68.7463 69.2963 69.6173 69.8175 72.2657 72.4333 74.1954 74.6011 75.6803 76.6885 80.2006 82.6273 87.9932 88.7854 89.0663 270.1264 687.3220 688.1944 692.0109 694.3048 696.0505 698.6664 890.4846 891.5874 899.4374 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 0.705372 -0.400876 -0.404127 -0.391094 -0.819117 0.523804 0.526729 0.466626 0.469302 0.475296 -0.910699 0.473257 -0.901177 0.474902 0.478936 0.477704 -0.880314 0.471252 -0.907811 0.463112 -0.865035 0.473957 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 4.2946 9.4009 9.4041 9.3911 8.8191 0.4762 0.4733 0.5334 0.5307 0.5247 8.9107 0.5267 8.9012 0.5251 0.5211 0.5223 8.8803 0.5287 8.9078 0.5369 8.8650 0.5260 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 0.7054 -0.4009 -0.4041 -0.3911 -0.8191 0.5238 0.5267 0.4666 0.4693 0.4753 -0.9107 0.4733 -0.9012 0.4749 0.4789 0.4777 -0.8803 0.4713 -0.9078 0.4631 -0.8650 0.4740 3.6672 1.0021 0.9997 1.0101 1.8147 0.7469 0.7422 0.8065 0.7659 0.7612 1.6575 0.7615 1.6718 0.7599 0.7968 0.7955 1.6769 0.7837 1.6470 0.7718 1.6977 0.7639 3.6672 1.0021 0.9997 1.0101 1.8147 0.7469 0.7422 0.8065 0.7659 0.7612 1.6575 0.7615 1.6718 0.7599 0.7968 0.7955 1.6769 0.7837 1.6470 0.7718 1.6977 0.7639 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9496 0.9072 0.9664 0.7616 0.5061 0.4902 0.2348 0.2466 0.1532 0.6535 0.7636 0.7553 0.7598 0.6085 0.7589 0.6372 0.1866 0.1577 0.7242 0.7681 0.7546 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 -0.008076313 -781.663148983881 -11.16853 9.35724 -1.81128 -7.66276 5.97640 -1.68636 -0.03045 1.79473 1.76428 3.03929 7.72526 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:1.0194,.4815,-.106;-.0338,.746,.7635;1.1176,1.4904,-1.0662;2.2078,.3672,.598;.7823,-.8088,-.8402;.7579,-1.654,-.2437;-.0656,-.8245,-1.448;-2.4481,1.6551,-1.0538;-1.5296,3.4094,-.1515;.4065,-1.0675,3.0669;-1.2679,-.8618,-2.2734;-1.6503,-1.7432,-2.188;.7114,-2.8619,.6232;-.1975,-3.1823,.6132;-1.9204,-.2494,-1.8341;.8496,-2.5116,1.5372;-1.5087,3.1328,-1.0714;-.615,2.7937,-1.1894;-2.9249,.794,-1.036;-2.8564,.5031,-.12;1.0918,-1.744,3.0481;1.905,-1.2442,2.9158; 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 667.4283201705 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 2.053e-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 0.021 sec Total time needed 0.031 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:1.0194,.4815,-.106;-.0338,.746,.7635;1.1176,1.4904,-1.0662;2.2078,.3672,.598;.7823,-.8088,-.8402;.7579,-1.654,-.2437;-.0656,-.8245,-1.448;-2.4481,1.6551,-1.0538;-1.5296,3.4094,-.1515;.4065,-1.0675,3.0669;-1.2679,-.8618,-2.2734;-1.6503,-1.7432,-2.188;.7114,-2.8619,.6232;-.1975,-3.1823,.6132;-1.9204,-.2494,-1.8341;.8496,-2.5116,1.5372;-1.5087,3.1328,-1.0714;-.615,2.7937,-1.1894;-2.9249,.794,-1.036;-2.8564,.5031,-.12;1.0918,-1.744,3.0481;1.905,-1.2442,2.9158; 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 1579 GEPOL Volume 1051.2437 GEPOL Surface-area 799.3472 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72575238 667.42832017 -1449.15407256 -2413.59517111 964.44109855 -0.07475578 -1558.64947161 776.92371922 2.00618083 46.000017234842 46.000017234842 92.000034469684 -49.232080054541 -4.184117184954 -53.416197239495 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 -681.7326 -681.6132 -681.5945 -531.1236 -530.6675 -530.5856 -530.5181 -530.5013 -530.2383 -192.2379 -35.6976 -34.4090 -34.3335 -31.4477 -30.7675 -30.6278 -30.4319 -30.2172 -29.9144 -17.6667 -17.3224 -16.3257 -16.2629 -16.1914 -16.1339 -16.0011 -15.9552 -15.2964 -15.0331 -13.5359 -13.1007 -13.0631 -12.8873 -12.6810 -12.4627 -12.4499 -12.2872 -12.0294 -11.9079 -11.5400 -11.3360 -10.5047 -10.3772 -10.3523 -10.2841 -10.1076 3.0172 3.5319 4.2050 4.9358 5.3360 5.9406 6.1223 6.9708 7.1973 7.8965 8.2296 8.5152 8.6983 9.3221 10.2399 10.4188 11.3922 13.0683 14.0113 15.0141 21.8605 22.4351 22.9382 23.1178 23.7351 24.0918 24.6515 25.0041 25.2552 25.8241 25.9990 26.6151 27.0740 27.2770 27.4658 27.8725 28.1870 28.7546 29.4597 29.9851 30.2175 30.7956 31.1127 31.3713 31.7291 31.7754 31.9244 32.3753 32.4496 32.7308 33.2597 33.7217 33.9028 34.0752 34.3620 34.8412 35.0609 35.7820 36.2200 36.5384 36.6969 37.2250 37.4412 38.0047 40.4856 41.0701 42.2139 45.0993 45.8926 46.3182 47.0620 47.6091 47.7494 47.7738 47.9192 47.9523 48.0682 48.2662 48.3099 48.3695 48.4687 48.5726 48.6256 48.7949 48.8659 48.9834 49.3289 49.4557 49.7224 51.8558 52.1682 52.5101 52.7221 53.4037 53.8203 56.2214 57.2638 60.3585 64.9412 65.6748 67.0445 67.4288 68.3897 68.7845 69.3044 69.7099 69.8684 72.4930 72.7238 74.3070 74.7103 75.6150 76.7493 80.2478 82.6691 88.0820 88.8958 89.1230 270.2042 687.2844 688.1964 692.0127 694.3559 695.9725 698.6733 890.5660 891.5944 899.4936 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 0.699990 -0.400899 -0.401409 -0.391270 -0.818853 0.525053 0.526476 0.466026 0.469552 0.474803 -0.908785 0.473838 -0.901777 0.474780 0.478803 0.478224 -0.878623 0.469676 -0.907539 0.462090 -0.864871 0.474715 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 4.3000 9.4009 9.4014 9.3913 8.8189 0.4749 0.4735 0.5340 0.5304 0.5252 8.9088 0.5262 8.9018 0.5252 0.5212 0.5218 8.8786 0.5303 8.9075 0.5379 8.8649 0.5253 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 0.7000 -0.4009 -0.4014 -0.3913 -0.8189 0.5251 0.5265 0.4660 0.4696 0.4748 -0.9088 0.4738 -0.9018 0.4748 0.4788 0.4782 -0.8786 0.4697 -0.9075 0.4621 -0.8649 0.4747 3.6745 1.0013 1.0010 1.0089 1.8151 0.7453 0.7426 0.8074 0.7646 0.7613 1.6603 0.7609 1.6706 0.7599 0.7972 0.7953 1.6761 0.7833 1.6463 0.7729 1.6972 0.7620 3.6745 1.0013 1.0010 1.0089 1.8151 0.7453 0.7426 0.8074 0.7646 0.7613 1.6603 0.7609 1.6706 0.7599 0.7972 0.7953 1.6761 0.7833 1.6463 0.7729 1.6972 0.7620 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9506 0.9170 0.9692 0.7599 0.5067 0.4927 0.2330 0.2446 0.1498 0.6581 0.7649 0.7565 0.7596 0.6147 0.7591 0.6372 0.1810 0.1572 0.7310 0.7686 0.7557 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 -0.007970542 -781.663836882055 -11.49794 9.57620 -1.92174 -7.24597 5.72241 -1.52356 0.60142 1.31347 1.91490 3.11145 7.90869 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:1.0152,.4868,-.0994;-.0424,.7529,.7643;1.12,1.4964,-1.059;2.1996,.3715,.6108;.7808,-.8024,-.8357;.7594,-1.6495,-.2417;-.0683,-.82,-1.4424;-2.4492,1.6559,-1.0586;-1.5146,3.3992,-.1535;.4114,-1.0715,3.0624;-1.2697,-.8627,-2.2668;-1.6505,-1.7442,-2.1763;.7144,-2.8619,.6188;-.1943,-3.183,.6077;-1.9236,-.2488,-1.8315;.8523,-2.5147,1.534;-1.5028,3.1288,-1.0771;-.6134,2.779,-1.2028;-2.9304,.7973,-1.0408;-2.8683,.509,-.1237;1.0963,-1.7485,3.0455;1.9094,-1.2496,2.91; 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 667.5790512636 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 2.047e-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 0.009 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:1.0152,.4868,-.0994;-.0424,.7529,.7643;1.12,1.4964,-1.059;2.1996,.3715,.6108;.7808,-.8024,-.8357;.7594,-1.6495,-.2417;-.0683,-.82,-1.4424;-2.4492,1.6559,-1.0586;-1.5146,3.3992,-.1535;.4114,-1.0715,3.0624;-1.2697,-.8627,-2.2668;-1.6505,-1.7442,-2.1763;.7144,-2.8619,.6188;-.1943,-3.183,.6077;-1.9236,-.2488,-1.8315;.8523,-2.5147,1.534;-1.5028,3.1288,-1.0771;-.6134,2.779,-1.2028;-2.9304,.7973,-1.0408;-2.8683,.509,-.1237;1.0963,-1.7485,3.0455;1.9094,-1.2496,2.91; 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 1580 GEPOL Volume 1051.1906 GEPOL Surface-area 799.0368 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72586896 667.57905126 -1449.30492023 -2413.87397656 964.56905633 -0.07474914 -1558.64869850 776.92282954 2.00618213 46.000022206903 46.000022206903 92.000044413805 -49.231770026380 -4.184146808110 -53.415916834490 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 -681.7301 -681.6136 -681.5920 -531.1242 -530.6682 -530.5875 -530.5271 -530.5161 -530.2488 -192.2410 -35.6976 -34.4081 -34.3344 -31.4493 -30.7695 -30.6242 -30.4296 -30.2175 -29.9174 -17.6707 -17.3195 -16.3271 -16.2657 -16.1917 -16.1244 -16.0035 -15.9560 -15.2959 -15.0328 -13.5369 -13.1009 -13.0680 -12.8897 -12.6797 -12.4643 -12.4473 -12.2931 -12.0318 -11.9081 -11.5408 -11.3373 -10.5052 -10.3808 -10.3528 -10.2839 -10.1114 3.0141 3.5312 4.2019 4.9357 5.3419 5.9374 6.1213 6.9741 7.1935 7.9003 8.2310 8.5218 8.6959 9.3174 10.2409 10.4273 11.3946 13.0640 14.0222 15.0134 21.8577 22.4191 22.9354 23.1306 23.7239 24.0991 24.6468 24.9996 25.2570 25.8230 25.9896 26.6126 27.0592 27.2799 27.4632 27.8748 28.1858 28.7503 29.4622 29.9767 30.2229 30.7875 31.1137 31.3767 31.7299 31.7819 31.9317 32.3742 32.4686 32.7349 33.2610 33.7205 33.8994 34.0824 34.3526 34.8455 35.0503 35.7893 36.2412 36.5423 36.7228 37.2267 37.4440 38.0154 40.5134 41.0764 42.2229 45.0929 45.8914 46.3192 47.0599 47.6109 47.7430 47.7758 47.9235 47.9531 48.0682 48.2673 48.3106 48.3755 48.4654 48.5692 48.6251 48.7964 48.8658 48.9855 49.3262 49.4597 49.7360 51.8641 52.1672 52.5131 52.7167 53.3938 53.8210 56.2219 57.2503 60.3698 64.9380 65.6607 67.0302 67.4253 68.3904 68.7786 69.3127 69.7091 69.8702 72.4930 72.6836 74.3080 74.7007 75.6171 76.7518 80.2621 82.6760 88.0773 88.8946 89.1237 270.2034 687.2918 688.2058 692.0180 694.3573 695.9713 698.6805 890.5623 891.6013 899.4924 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 0.700110 -0.400767 -0.401752 -0.391048 -0.818773 0.525030 0.526589 0.466011 0.469700 0.474882 -0.908916 0.473976 -0.901727 0.474799 0.478921 0.478147 -0.879181 0.469789 -0.907726 0.462211 -0.864905 0.474631 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 4.2999 9.4008 9.4018 9.3910 8.8188 0.4750 0.4734 0.5340 0.5303 0.5251 8.9089 0.5260 8.9017 0.5252 0.5211 0.5219 8.8792 0.5302 8.9077 0.5378 8.8649 0.5254 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 0.7001 -0.4008 -0.4018 -0.3910 -0.8188 0.5250 0.5266 0.4660 0.4697 0.4749 -0.9089 0.4740 -0.9017 0.4748 0.4789 0.4781 -0.8792 0.4698 -0.9077 0.4622 -0.8649 0.4746 3.6743 1.0016 1.0008 1.0093 1.8152 0.7453 0.7424 0.8074 0.7646 0.7612 1.6602 0.7608 1.6707 0.7599 0.7971 0.7954 1.6757 0.7835 1.6460 0.7727 1.6972 0.7622 3.6743 1.0016 1.0008 1.0093 1.8152 0.7453 0.7424 0.8074 0.7646 0.7612 1.6602 0.7608 1.6707 0.7599 0.7971 0.7954 1.6757 0.7835 1.6460 0.7727 1.6972 0.7622 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9508 0.9157 0.9692 0.7604 0.5066 0.4923 0.2331 0.2448 0.1501 0.6579 0.7647 0.7565 0.7594 0.6145 0.7591 0.6372 0.1811 0.1572 0.7301 0.7686 0.7556 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 -0.007980208 -781.663843476096 -11.45793 9.54628 -1.91165 -7.30394 5.75318 -1.55076 0.54188 1.36054 1.90243 3.11103 7.90760 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:1.0152,.4868,-.0994;-.0424,.7529,.7643;1.12,1.4964,-1.059;2.1996,.3715,.6108;.7808,-.8024,-.8357;.7594,-1.6495,-.2417;-.0683,-.82,-1.4424;-2.4492,1.6559,-1.0586;-1.5146,3.3992,-.1535;.4114,-1.0715,3.0624;-1.2697,-.8627,-2.2668;-1.6505,-1.7442,-2.1763;.7144,-2.8619,.6188;-.1943,-3.183,.6077;-1.9236,-.2488,-1.8315;.8523,-2.5147,1.534;-1.5028,3.1288,-1.0771;-.6134,2.779,-1.2028;-2.9304,.7973,-1.0408;-2.8683,.509,-.1237;1.0963,-1.7485,3.0455;1.9094,-1.2496,2.91; 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 667.5790512636 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 2.047e-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 0.014 sec Total time needed 0.024 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:1.0152,.4868,-.0994;-.0424,.7529,.7643;1.12,1.4964,-1.059;2.1996,.3715,.6108;.7808,-.8024,-.8357;.7594,-1.6495,-.2417;-.0683,-.82,-1.4424;-2.4492,1.6559,-1.0586;-1.5146,3.3992,-.1535;.4114,-1.0715,3.0624;-1.2697,-.8627,-2.2668;-1.6505,-1.7442,-2.1763;.7144,-2.8619,.6188;-.1943,-3.183,.6077;-1.9236,-.2488,-1.8315;.8523,-2.5147,1.534;-1.5028,3.1288,-1.0771;-.6134,2.779,-1.2028;-2.9304,.7973,-1.0408;-2.8683,.509,-.1237;1.0963,-1.7485,3.0455;1.9094,-1.2496,2.91; 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 1580 GEPOL Volume 1051.1906 GEPOL Surface-area 799.0368 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72586878 667.57905126 -1449.30492004 -2413.87388130 964.56896126 -0.07474810 -1558.64881112 776.92294234 2.00618199 46.000022206908 46.000022206908 92.000044413816 -49.231770317059 -4.184146786644 -53.415917103703 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7314 -681.6144 -681.5933 -531.1245 -530.6682 -530.5877 -530.5233 -530.5201 -530.2453 -192.2411 -35.6980 -34.4086 -34.3348 -31.4493 -30.7693 -30.6249 -30.4300 -30.2175 -29.9165 -17.6709 -17.3196 -16.3270 -16.2652 -16.1917 -16.1257 -16.0036 -15.9554 -15.2962 -15.0331 -13.5366 -13.1010 -13.0682 -12.8898 -12.6798 -12.4645 -12.4476 -12.2932 -12.0321 -11.9081 -11.5412 -11.3374 -10.5051 -10.3798 -10.3529 -10.2851 -10.1102 3.0141 3.5311 4.2016 4.9355 5.3420 5.9373 6.1206 6.9738 7.1935 7.9002 8.2313 8.5217 8.6957 9.3176 10.2411 10.4273 11.3946 13.0637 14.0221 15.0131 21.8578 22.4192 22.9354 23.1302 23.7234 24.0992 24.6470 24.9998 25.2572 25.8230 25.9893 26.6127 27.0592 27.2801 27.4630 27.8750 28.1857 28.7500 29.4621 29.9765 30.2227 30.7872 31.1138 31.3768 31.7295 31.7817 31.9317 32.3746 32.4686 32.7347 33.2611 33.7205 33.8995 34.0823 34.3525 34.8455 35.0502 35.7891 36.2410 36.5421 36.7227 37.2267 37.4440 38.0152 40.5132 41.0762 42.2229 45.0928 45.8913 46.3189 47.0600 47.6107 47.7426 47.7760 47.9234 47.9535 48.0684 48.2671 48.3105 48.3752 48.4652 48.5693 48.6256 48.7968 48.8660 48.9852 49.3266 49.4595 49.7357 51.8643 52.1672 52.5130 52.7169 53.3940 53.8212 56.2218 57.2502 60.3696 64.9380 65.6594 67.0300 67.4250 68.3911 68.7786 69.3128 69.7097 69.8701 72.4930 72.6822 74.3088 74.7009 75.6178 76.7520 80.2622 82.6759 88.0770 88.8943 89.1234 270.2033 687.2920 688.2053 692.0180 694.3575 695.9734 698.6808 890.5612 891.6004 899.4914 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 0.700130 -0.400776 -0.401769 -0.391049 -0.818780 0.525031 0.526590 0.466010 0.469685 0.474884 -0.908859 0.473954 -0.901730 0.474800 0.478899 0.478147 -0.879248 0.469841 -0.907681 0.462193 -0.864906 0.474632 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 4.2999 9.4008 9.4018 9.3910 8.8188 0.4750 0.4734 0.5340 0.5303 0.5251 8.9089 0.5260 8.9017 0.5252 0.5211 0.5219 8.8792 0.5302 8.9077 0.5378 8.8649 0.5254 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 0.7001 -0.4008 -0.4018 -0.3910 -0.8188 0.5250 0.5266 0.4660 0.4697 0.4749 -0.9089 0.4740 -0.9017 0.4748 0.4789 0.4781 -0.8792 0.4698 -0.9077 0.4622 -0.8649 0.4746 3.6743 1.0016 1.0008 1.0092 1.8151 0.7453 0.7424 0.8074 0.7646 0.7612 1.6602 0.7608 1.6707 0.7599 0.7972 0.7954 1.6757 0.7835 1.6461 0.7728 1.6972 0.7622 3.6743 1.0016 1.0008 1.0092 1.8151 0.7453 0.7424 0.8074 0.7646 0.7612 1.6602 0.7608 1.6707 0.7599 0.7972 0.7954 1.6757 0.7835 1.6461 0.7728 1.6972 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9508 0.9156 0.9692 0.7604 0.5066 0.4922 0.2331 0.2448 0.1500 0.6579 0.7647 0.7565 0.7595 0.6145 0.7591 0.6372 0.1811 0.1572 0.7300 0.7686 0.7556 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 -0.007980208 -781.663843293713 -11.45793 9.54634 -1.91160 -7.30394 5.75303 -1.55091 0.54188 1.36036 1.90224 3.11096 7.90742